Title	smiles	MaxEStateIndex	MinEStateIndex	MaxAbsEStateIndex	MinAbsEStateIndex	qed	MolWt	HeavyAtomMolWt	ExactMolWt	NumValenceElectrons	NumRadicalElectrons	MaxPartialCharge	MinPartialCharge	MaxAbsPartialCharge	MinAbsPartialCharge	FpDensityMorgan1	FpDensityMorgan2	FpDensityMorgan3	BCUT2D_MWHI	BCUT2D_MWLOW	BCUT2D_CHGHI	BCUT2D_CHGLO	BCUT2D_LOGPHI	BCUT2D_LOGPLOW	BCUT2D_MRHI	BCUT2D_MRLOW	BalabanJ	BertzCT	Chi0	Chi0n	Chi0v	Chi1	Chi1n	Chi1v	Chi2n	Chi2v	Chi3n	Chi3v	Chi4n	Chi4v	HallKierAlpha	Ipc	Kappa1	Kappa2	Kappa3	LabuteASA	PEOE_VSA1	PEOE_VSA10	PEOE_VSA11	PEOE_VSA12	PEOE_VSA13	PEOE_VSA14	PEOE_VSA2	PEOE_VSA3	PEOE_VSA4	PEOE_VSA5	PEOE_VSA6	PEOE_VSA7	PEOE_VSA8	PEOE_VSA9	SMR_VSA1	SMR_VSA10	SMR_VSA2	SMR_VSA3	SMR_VSA4	SMR_VSA5	SMR_VSA6	SMR_VSA7	SMR_VSA8	SMR_VSA9	SlogP_VSA1	SlogP_VSA10	SlogP_VSA11	SlogP_VSA12	SlogP_VSA2	SlogP_VSA3	SlogP_VSA4	SlogP_VSA5	SlogP_VSA6	SlogP_VSA7	SlogP_VSA8	SlogP_VSA9	TPSA	EState_VSA1	EState_VSA10	EState_VSA11	EState_VSA2	EState_VSA3	EState_VSA4	EState_VSA5	EState_VSA6	EState_VSA7	EState_VSA8	EState_VSA9	VSA_EState1	VSA_EState10	VSA_EState2	VSA_EState3	VSA_EState4	VSA_EState5	VSA_EState6	VSA_EState7	VSA_EState8	VSA_EState9	FractionCSP3	HeavyAtomCount	NHOHCount	NOCount	NumAliphaticCarbocycles	NumAliphaticHeterocycles	NumAliphaticRings	NumAromaticCarbocycles	NumAromaticHeterocycles	NumAromaticRings	NumHAcceptors	NumHDonors	NumHeteroatoms	NumRotatableBonds	NumSaturatedCarbocycles	NumSaturatedHeterocycles	NumSaturatedRings	RingCount	MolLogP	MolMR	pActivity
CHEMBL4163372	Brc1ccc(Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1	4.8471025770707	0.607401633492903	4.8471025770707	0.607401633492903	0.251573188507568	515.44	496.288	514.057527708	162	0	0.209563452414829	-0.247826921299706	0.247826921299706	0.209563452414829	0.727272727272727	1.39393939393939	2.09090909090909	79.9187313334629	10.0489490718783	2.13996096367397	-2.08706707851954	2.29790999262794	-1.99700540847413	9.10300116394255	0.64912793182902	1.3401054021793	1340.72776795034	22.4596083899972	17.5439619366903	19.9464550567328	16.2423160784669	10.3627584867184	12.1413553159293	7.34624241907976	9.20441658873119	4.95482583461309	6.35473066724644	3.35730840021989	4.28529095487133	-3.36	70498400.773042	21.4838569677398	10.0584719128892	5.34953698623099	203.803054321109	0	11.3878559896969	0	5.15643648182071	0	0	0	9.66578145609239	0	15.2960454249031	105.701618764535	17.6961856286202	27.5493196775863	12.238684400761	0	27.6918288473405	0	30.1752119766504	0	17.4540464944801	0	106.856081532454	0	22.5147589730909	0	0	0	27.6918288473405	30.1752119766504	12.2976100126594	0	11.2573794865455	100.755138527729	0	22.5147589730909	0	69.38	0	0	0	0	17.4540464944801	32.6814064837718	17.3253364410881	0	83.6750513282976	48.5721085554305	4.98397852094721	2.89839845087395	4.96180971894996	4.8471025770707	18.0640800102237	5.62043255870078	0.612034884941631	28.2820062065901	1.95726042191568	0.673541837400132	0	0.08	33	0	6	0	0	0	3	2	5	7	0	8	7	0	0	0	5	5.9002	133.526	4.65757731917779
CHEMBL3747246	C#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC	12.767754020835	-0.578463802782228	12.767754020835	0.240232885928388	0.349742283745408	467.65	426.322	467.303558792	186	0	0.355684989348351	-0.490601251522218	0.490601251522218	0.355684989348351	1.14705882352941	1.79411764705882	2.29411764705882	16.5430736120001	9.72434578121105	2.35215349252435	-2.34498811251534	2.41040167416607	-2.3194551014398	5.88021089614432	0.021606229534009	2.4469488951228	1017.72718233467	25.6814337969452	22.0664013406547	22.0664013406547	15.9432732053754	12.2371586443697	12.2371586443697	10.0245940369095	10.0245940369095	6.84586066783503	6.84586066783503	4.35541597646896	4.35541597646896	-2.71	19541045.2005581	27.5339183226568	11.1435510225226	5.67150625080431	205.023601109819	19.1473529502322	18.0503217926453	6.1039663877483	0	0	5.96930528795185	0	4.79453718407182	0	6.42334989562026	52.671854454232	68.3538495030995	17.6536748701578	6.1039663877483	19.3747904865126	5.96930528795185	0	4.56709964779136	5.41499046939678	92.399220494183	6.60688196451292	52.846594315399	0	18.0932960477598	4.73686295380005	0	5.74951183328391	0	34.4577470705934	16.6966098291094	24.6825118835633	88.6170998008491	30.331835342308	0	0	0	60.69	18.1772380634485	9.90106457891253	0	17.4368629033065	12.238684400761	29.8485345656814	5.563451491697	6.92373719969062	57.3848868516293	31.9006428551601	15.8970758032204	13.3999859108788	0	12.767754020835	10.3453633926317	3.26085140065002	2.80970492996523	10.1253054559111	5.98832262087523	16.9693789349196	0	0.551724137931034	34	1	5	0	0	0	1	1	2	5	1	5	10	0	0	0	2	5.88682000000001	137.3143	4.41793663708829
CHEMBL4078953	C#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC	12.7873949533914	-0.670788441483944	12.7873949533914	0.263653504809484	0.264821750066493	481.677	438.333	481.319208856	192	0	0.355684989348351	-0.493207274084327	0.493207274084327	0.355684989348351	1.08571428571429	1.74285714285714	2.25714285714286	16.5430133065657	9.72435920830734	2.35165126073135	-2.34441963827643	2.41033808365903	-2.30408181096762	5.88021480203502	0.011589973886156	2.39072274483688	1021.46285732	26.2254038713152	22.6103714150247	22.6103714150247	16.64387324528	12.9805168614668	12.9805168614668	9.36167676596154	9.36167676596154	7.59069633231886	7.59069633231886	4.89122446314245	4.89122446314245	-2.71	40655191.4011081	28.5267030278443	12.3108970351994	6.1086925612286	211.388543224216	19.1473529502322	11.4434398281324	6.1039663877483	0	0	5.96930528795185	0	4.79453718407182	0	6.42334989562026	45.7481172545414	75.7805022795547	24.0744964930838	12.2079327754966	19.3747904865126	5.96930528795185	0	4.56709964779136	0	104.235032586506	6.60688196451292	52.846594315399	0	18.0932960477598	4.73686295380005	0	5.74951183328391	0	33.9548314938288	16.6966098291094	19.2675214141665	100.955827469937	30.331835342308	0	0	0	60.69	17.6743224866838	9.90106457891253	0	5.41499046939678	38.108031234052	29.8485345656814	5.563451491697	6.92373719969062	38.9703128044567	43.3914797026421	15.8970758032204	13.5217629023469	0	12.7873949533914	10.5444644089096	2.92601782024344	2.88753428511834	10.247988196682	8.61881130068434	15.2993594659573	0	0.566666666666667	35	1	5	0	0	0	1	1	2	5	1	5	13	0	0	0	2	6.42102000000001	142.0013	4.82944494147879
CHEMBL3092930	C#CCCCCOc1ncc(-c2ccccc2OC)n1C	5.70146022297808	0.607975718065004	5.70146022297808	0.607975718065004	0.578066092972873	284.359	264.199	284.15247788	110	0	0.295966487934498	-0.496054093194521	0.496054093194521	0.295966487934498	1.28571428571429	2.0952380952381	2.85714285714286	16.4942880010643	10.1314340355316	2.12452987062449	-2.09823761461511	2.30575987088163	-2.03219235209716	5.67115222456903	0.275478270314088	2.08200903609205	625.960612578018	15.0791395013733	12.5034525118116	12.5034525118116	10.2743869076792	6.98965852299212	6.98965852299212	4.69500668268192	4.69500668268192	3.27510042140503	3.27510042140503	2.12575026173596	2.12575026173596	-2.41	79891.6061407779	14.9879486570145	7.39295460886273	3.57319687754316	125.273129980163	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	12.3437842144759	12.1327341369232	24.9743773827752	19.0319450973002	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	19.262464868778	13.7166795057905	30.4623118454595	0	35.3611403738921	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	12.3437842144759	19.262464868778	30.4623118454595	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	36.2693561886074	0	13.3066411128906	35.880239904315	10.9044128398029	15.8970758032204	13.01978326146	0	4.33018242945326	0	1.96134870704225	3.44617900505086	8.47109475836228	9.71433178751114	0.622914619551524	3.60083209823532	0.352941176470588	21	0	4	0	0	0	1	1	2	4	0	4	7	0	0	0	2	3.278	83.375	4.67778070526608
CHEMBL3765648	C#CCN1C(=O)c2ccccc2Nc2ccccc21	12.579772297808	-0.077777777777778	12.579772297808	0.077777777777778	0.78666879917315	248.285	236.189	248.094963004	92	0	0.260803629875737	-0.353169173461739	0.353169173461739	0.260803629875737	1.05263157894737	1.73684210526316	2.52631578947368	16.1531999194724	10.1362118310484	2.24764002860081	-2.19487036959124	2.34428911468434	-2.30080981776236	6.13243392310492	0.099136055239578	2.21809925449016	685.143443160486	13.2422762081898	10.258721089857	10.258721089857	9.30886175028988	6.01449457031607	6.01449457031607	4.28315459795725	4.28315459795725	3.11620970639014	3.11620970639014	2.24147195973993	2.24147195973993	-2.73	34751.231007532	11.3654996346537	4.50574736829293	1.83596314238585	111.412877975333	5.31678860400633	0	0	0	5.90717972935151	0	9.6944469149223	0	0	6.42334989562026	30.1859025927021	24.2654682738464	0	29.1703667216602	4.79453718407182	22.9693385534022	0	0	0	0	16.7614547407694	54.0943880393899	0	12.3437842144759	10.2166983348568	17.0621588240507	0	0	12.4519361352641	0	12.3437842144759	10.3579886757688	48.5309365476929	0	0	0	32.34	0	4.79453718407182	0	12.4519361352641	5.563451491697	17.0621588240507	0	10.9662767993121	42.4645694792313	11.237222922862	6.42334989562026	0	0	14.198985260771	3.29068405139834	3.13066798941799	2.46685067082389	15.1049129976065	5.38541792642983	0.255814436885865	0	0.0625	19	1	3	0	1	1	2	0	2	2	1	3	1	0	0	0	3	3.0236	76.6762	6.00877392430751
CHEMBL2088289	C#CCN1C/C(=C\Br)OC(=O)[C@@H]1Cc1ccccc1	12.0590329743008	-0.324398148148149	12.0590329743008	0.253654572940287	0.632323010049415	320.186	306.074	319.020790788	98	0	0.328381891598919	-0.427942035131941	0.427942035131941	0.328381891598919	1.47368421052632	2.21052631578947	2.84210526315789	79.9187280458493	10.0330767960854	2.32937694503258	-2.33203412828936	2.19608803110325	-2.48676673213636	9.10884084011481	-0.149915434642312	2.16444496033719	518.697153759303	13.6649259390002	10.3817971465136	11.9677936856283	9.24071340286802	5.96686221626371	6.88253774505539	4.31114701568475	4.7689847800806	2.99141177326412	3.50206344577611	2.07884127158275	2.317078027328	-1.57	23764.0853406156	13.8522985654391	6.55424213533986	3.4632310264496	120.922121960608	4.73686295380005	11.8010057008041	0	0	0	5.96930528795185	4.89990973085048	4.79453718407182	0	6.42334989562026	52.182213559113	11.984273114623	4.9852881309693	13.0895128118252	9.53140013787187	21.8992491859012	0	4.89990973085048	0	12.462662452074	13.0895128118252	46.6397398366305	0	12.3437842144759	0	0	0	15.9299438979493	30.0005686597754	15.9522217607979	12.3437842144759	5.563451491697	41.0762883449335	0	0	0	29.54	0	4.79453718407182	0	12.0111461170998	25.2694993064073	5.563451491697	0	4.9852881309693	35.2317450731585	21.850378216805	11.1602128494203	5.26193476001512	3.18619716607947	15.6275656651549	0	1.09513262944067	2.92790464642647	9.53630902775609	5.98040206128748	0.967887377173092	0	0.266666666666667	19	0	3	0	1	1	1	0	1	3	0	4	3	0	1	1	2	2.326	77.442	4.4089353929735
CHEMBL2088286	C#CCN1C/C(=C\Br)OC(=O)[C@@H]1c1ccccc1	12.0551171579743	-0.431990740740742	12.0551171579743	0.297777777777778	0.620803203461358	306.159	294.063	305.005140724	92	0	0.332690693890756	-0.427694497428839	0.427694497428839	0.332690693890756	1.5	2.22222222222222	2.83333333333333	79.9187280302179	10.0394275181306	2.34073688997171	-2.33300538278013	2.28157057997966	-2.413992976172	9.10884052827083	-0.150359249202195	2.31839029985131	504.275318541985	12.9578191578136	9.67469036532702	11.2606869044417	8.75755015527363	5.49373566980138	6.40941119859307	3.91884659442629	4.37668435882214	2.71040580145511	3.2210574739671	1.96127007151423	2.19950682725947	-1.57	14675.2800700155	12.8758124276468	5.85266964609213	2.63469043267825	114.557179846211	4.73686295380005	11.8010057008041	0	0	0	5.96930528795185	4.89990973085048	4.79453718407182	0	6.42334989562026	52.182213559113	5.563451491697	4.9852881309693	13.0895128118252	9.53140013787187	21.8992491859012	0	4.89990973085048	0	6.04184082914796	13.0895128118252	46.6397398366305	0	12.3437842144759	0	0	0	15.9299438979493	23.9587278306275	9.53140013787187	12.3437842144759	11.605292320845	41.0762883449335	0	0	0	29.54	6.04184082914796	4.79453718407182	0	5.96930528795185	18.8486776834813	5.563451491697	0	4.9852881309693	35.2317450731585	21.850378216805	11.1602128494203	5.24413501511716	3.17560787509448	15.5728656462585	0	0.894789304610733	2.85189743953137	9.07057744394054	5.35704006834215	0.916420540438398	0	0.214285714285714	18	0	3	0	1	1	1	0	1	3	0	4	2	0	1	1	2	2.456	72.691	5.30102999566398
CHEMBL2088288	C#CCN1C/C(=C\I)OC(=O)[C@@H]1c1ccccc1	12.0726171579743	-0.414490740740741	12.0726171579743	0.272577777777777	0.464952948125014	353.159	341.063	352.991276624	92	0	0.332688300853042	-0.427768810767961	0.427768810767961	0.332688300853042	1.5	2.22222222222222	2.83333333333333	126.912703674644	10.0394459879167	2.3406202055043	-2.33312712627525	2.28206993499784	-2.41396861015454	14.1147696442604	-0.150346863631306	2.31839029985131	504.275318541985	12.9578191578136	9.67469036532702	11.8321886565033	8.75755015527363	5.49373566980138	6.73936788898819	3.91884659442629	4.5416627040197	2.71040580145511	3.40506690799569	1.96127007151423	2.28535362449768	-1.32	14675.2800700155	13.1196920619971	6.02607834185537	2.7373347107438	119.951470361613	4.73686295380005	11.8010057008041	0	0	0	5.96930528795185	4.89990973085048	4.79453718407182	0	6.42334989562026	36.2522696611637	28.154322118765	4.08275088620228	13.0895128118252	9.53140013787187	28.5601759150199	0	4.89990973085048	0	6.04184082914796	13.0895128118252	45.7372025918635	0	12.3437842144759	0	0	0	22.5908706270681	23.9587278306275	9.53140013787187	12.3437842144759	11.605292320845	40.1737511001665	0	0	0	29.54	6.04184082914796	4.79453718407182	0	5.96930528795185	18.8486776834813	5.563451491697	0	4.08275088620228	35.2317450731585	28.5113049459237	11.1602128494203	7.04778628117914	2.05935678382464	14.0087893801965	0	0.907646447467876	2.95995458238851	9.12962049949609	5.36688381834215	0.973295540438398	0	0.214285714285714	18	0	3	0	1	1	1	0	1	3	0	4	2	0	1	1	2	2.4961	77.784	4.60205999132796
CHEMBL2088290	C#CCN1CC(=O)O/C(=C/Br)C1	10.9234467120181	-0.261851851851851	10.9234467120181	0.261851851851851	0.490539793982756	230.061	221.997	228.973840596	64	0	0.32482164557497	-0.428161822191917	0.428161822191917	0.32482164557497	1.75	2.5	3.08333333333333	79.9187279364788	10.3475134303851	2.20090922579342	-2.24315031692878	2.09986744513668	-2.38025705681912	9.10883809516574	-0.143824625730897	2.58228624591802	254.273700121154	8.97469149468816	6.41769553137581	8.00369207049051	5.75755015527363	3.41728406495175	4.33295959374344	2.39877851589633	2.85661628029217	1.4136687607581	1.92432043327009	0.967306784115828	1.20554353986107	-0.79	515.375824614401	9.29920606601249	4.28900790445519	2.36254404996725	79.500085640147	4.73686295380005	5.75916487165618	0	0	0	5.96930528795185	9.6944469149223	0	0	6.42334989562026	21.850378216805	0	4.9852881309693	19.6342692177377	9.53140013787187	21.8992491859012	0	4.89990973085048	0	0	19.6342692177377	10.7444530026255	0	12.3437842144759	0	0	0	15.9299438979493	30.5034842365401	9.53140013787187	12.3437842144759	0	10.7444530026255	0	0	0	29.54	0	4.79453718407182	0	12.5140616938644	18.8486776834813	0	0	4.9852881309693	4.89990973085048	21.850378216805	11.1602128494203	4.87708758503401	3.09941338340892	14.3465655706727	0	0	2.81499055177627	0	5.11673457577475	1.32854166666667	0	0.375	12	0	3	0	1	1	0	0	0	3	0	4	1	0	1	1	1	0.7147	48.375	5.15490195998574
CHEMBL4593428	C#CCNC(=O)COc1cc2c(cc1OCC)Cc1c(Nc3cccc(OCC)c3)nn(C)c1-2	11.968783215999	-0.288992088758763	11.968783215999	0.151029694669701	0.351436861164315	460.534	432.31	460.211055376	176	0	0.258193147249325	-0.493809276195945	0.493809276195945	0.258193147249325	1.14705882352941	1.94117647058824	2.70588235294118	16.5215941344677	10.0858315031968	2.28723103031694	-2.14219746828978	2.4513907468746	-2.28646551983436	5.82452774517106	-0.122364795453115	1.6157511327767	1242.32811636609	24.0787750224437	19.6044061431155	19.6044061431155	16.5327384007523	11.2236725690715	11.2236725690715	7.72062682447645	7.72062682447645	5.39121243273629	5.39121243273629	4.02384576194736	4.02384576194736	-4.12	58119805.54357	23.0521455591667	10.2142744236974	4.78552529111888	198.762464641059	24.8441660694128	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	6.42334989562026	11.9868013873173	43.6763941649247	36.3491499321424	25.4524483297869	19.005126045472	17.4124287818701	0	15.0972733474526	7.04767198267719	20.2682960223073	31.6821909034577	47.5251053941637	0	40.8496992008731	24.8441660694128	11.5052490525186	17.2485354998517	0	42.0530667722491	18.263030789675	12.3437842144759	24.9743773827752	36.3982024107697	0	11.2573794865455	0	86.64	0	4.79453718407182	0	19.058818099777	31.1336092185197	39.6390433557419	0	0	61.9751517279733	16.5540115268683	25.7326205653214	19.0775597640284	0	11.968783215999	10.7347915617903	5.11012766100994	4.78325806477392	11.7101551824359	5.89825280700892	4.96709158533744	1.9166468242828	0.307692307692308	34	2	8	1	0	1	2	1	3	7	2	8	10	0	0	0	4	3.6605	130.8504	5.74957999769111
CHEMBL3747218	C#CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC	12.6684484652794	-0.547388710375082	12.6684484652794	0.153249431593657	0.494767574617207	452.639	412.319	452.30389314	180	0	0.268162499458685	-0.490601251522218	0.490601251522218	0.268162499458685	1.18181818181818	1.84848484848485	2.36363636363636	16.4898592334363	9.72434029082412	2.34828169958794	-2.34525529457914	2.40919978962886	-2.32327791873561	5.92760985934591	0.021606556460582	2.43679014144316	987.547034143534	24.8111903089421	21.2879095621878	21.2879095621878	15.549426355258	11.8884136161444	11.8884136161444	9.69719191734883	9.69719191734883	6.70184675968626	6.70184675968626	4.34236292042756	4.34236292042756	-2.71	13385628.7686805	26.5415872045559	10.9398383559814	5.6219862781972	199.094975949524	19.7272786004384	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	6.42334989562026	52.671854454232	61.4301123034089	17.6536748701578	12.6487227936609	14.6379275327126	5.90717972935151	0	9.88388825179769	5.41499046939678	79.371516906744	13.1516383704255	52.846594315399	0	18.0932960477598	10.0536515578064	0	5.74951183328391	0	34.8364115301574	11.9597468753094	24.6825118835633	81.6933626011585	30.331835342308	0	0	0	63.49	6.1039663877483	9.90106457891253	0	29.8887990385706	12.238684400761	29.8485345656814	5.563451491697	0	39.8276829356857	54.77463537511	11.1602128494203	8.05499086011633	0	12.6684484652794	13.1153578405342	3.49579148091416	3.08684603801543	10.254322945623	6.54175135993879	15.6158243429121	0	0.535714285714286	33	2	5	0	0	0	1	1	2	4	2	5	10	0	0	0	2	5.07132	134.77	4.79048498545737
CHEMBL4241909	C#CCO[C@H]1O[C@@H]2C[C@@H]3C(C)(C)CCC[C@]13[C@@H]1[C@@H](O)C[C@H]3C(=C)C(=O)[C@]12[C@@H]3O	13.5182194822373	-1.09787710222978	13.5182194822373	0.041493055555556	0.561253475357567	386.488	356.248	386.20932406	152	0	0.169930214417804	-0.392751198007409	0.392751198007409	0.169930214417804	1.32142857142857	2.07142857142857	2.78571428571429	16.689141363531	9.36818058712493	2.81333416916312	-2.72157012915495	2.75153867554135	-2.77966120808178	6.04408145427278	-0.399820112789959	1.72428189641008	780.352413043237	20.0601134533856	16.6877216842143	16.6877216842143	13.2240870824705	10.5282534427562	10.5282534427562	10.334001973136	10.334001973136	9.02718382393082	9.02718382393082	8.19190788625831	8.19190788625831	-1.19	2325185.96946598	18.8143589922677	5.69651438108433	1.86640565924831	166.025524200033	19.6867806972815	6.60688196451292	12.0732716757002	0	0	0	4.79453718407182	0	0	6.42334989562026	32.7676660247614	42.5892875373315	17.2508025617196	23.7268896326417	24.4813178813533	5.78324494636494	0	0	33.9986895466745	70.5535084065914	6.60688196451292	12.1520402136678	0	12.3437842144759	0	0	0	0	47.2051075931394	14.2682630916719	46.3424737611504	45.9515825140113	12.1520402136678	0	0	0	75.99	41.3498128775351	15.0075919737532	0	29.6409294725974	18.4147477759213	19.262464868778	0	0	0	26.3468444018354	15.8970758032204	12.4506072845805	0	13.5182194822373	22.6554113914084	-1.13208972400689	1.90236740992693	0	6.8484793836548	8.67367143886557	0	0.782608695652174	28	2	5	4	2	6	0	0	0	5	2	5	2	4	2	6	6	2.0607	101.8086	5.40671393297954
CHEMBL1288747	C#CCOc1ccc(/C=C/C(C)=O)cc1OC	10.8149224302133	-0.00312489567044	10.8149224302133	0.00312489567044	0.574880956670143	230.263	216.151	230.094294308	88	0	0.16217964944655	-0.492846031657083	0.492846031657083	0.16217964944655	1.47058823529412	2.23529411764706	2.82352941176471	16.5134376952184	10.150219895849	2.03405628607019	-2.08565073352577	2.2789592625281	-1.96340116014681	5.91089821561653	-0.112124124166206	2.92118691324523	466.845933298526	12.6733621074374	9.89595326771589	9.89595326771589	8.16823375779659	5.1002418601781	5.1002418601781	3.34707960926951	3.34707960926951	2.00917919200418	2.00917919200418	1.2400869431629	1.2400869431629	-2.21	6124.66724643209	12.8576132521974	6.38927814807566	4.03717351851005	101.049174953402	9.4737259076001	6.60688196451292	17.2822686129328	0	0	0	4.79453718407182	0	0	6.42334989562026	18.0628214941511	30.6959429351447	0	7.10979754127753	14.2682630916719	11.8592650531988	0	0	0	6.92373719969062	13.7166795057905	29.8385728039157	0	23.8428078810437	9.4737259076001	0	11.4990236665678	0	19.4999244521554	4.79453718407182	12.3437842144759	12.4871886913876	24.2751213122187	0	6.07602010683388	0	35.53	0	4.79453718407182	0	12.3901269108779	11.4990236665678	5.563451491697	12.9997573065245	25.3185517850346	6.06636706846161	5.92043431885564	15.8970758032204	10.4830739008566	0	10.8149224302133	0	0.865840419501134	3.55985332955752	5.37012282690854	8.32914595996035	1.69158935043766	1.55211844923154	0.214285714285714	17	0	3	0	0	0	1	0	1	3	0	3	5	0	0	0	1	2.3094	67.037	4.39544996742874
CHEMBL3259859	C#CCOc1cccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)c1	13.506554392298	-0.455847890668867	13.506554392298	0.139315467211351	0.205232946688038	531.561	502.329	531.189316888	202	0	0.24798516376636	-0.492757954184457	0.492757954184457	0.24798516376636	0.82051282051282	1.41025641025641	1.97435897435897	16.5317718543545	10.0051158086993	2.21609845687179	-2.16200790038744	2.40464524484206	-2.11414131147493	6.11450424532656	-0.111413897135889	1.93247129601746	1395.94018519147	28.3632320728199	22.3239460659833	22.3239460659833	18.8788036157035	11.6465901582851	11.6465901582851	7.89032777919025	7.89032777919025	5.53328361214808	5.53328361214808	3.74650110889623	3.74650110889623	-5.1	388277899.280718	28.4709918451905	13.445475720981	6.81354781895753	226.788697024796	33.7379663268066	12.3563937977968	28.7812922795006	11.6566915626354	0	0	9.58907436814364	0	0	6.42334989562026	18.0531684557789	48.0376740093005	17.2029230902279	41.2363739810712	38.0102520909439	23.4538310572339	0	0	0	0	47.4726582749069	71.2973111296178	0	46.8408552141793	33.7379663268066	5.68738627468356	34.4970709997034	0	53.846294346617	4.79453718407182	12.3437842144759	21.4848916591628	54.6069566545268	0	6.07602010683388	0	101.55	5.90717972935151	9.58907436814364	0	40.7034398355232	22.9980473331356	5.563451491697	53.7577419501448	36.4078554491419	6.06636706846161	11.237222922862	34.8445276184206	32.3993275826363	0	26.3218307593146	2.75529465682559	1.49012580533593	3.68595286824558	13.238356606224	8.19695971037937	0.139315467211351	7.27283654382739	0.2	39	1	9	0	0	0	3	0	3	8	1	9	12	0	0	0	3	4.62450000000001	147.5102	4.99567862621736
CHEMBL3263402	C#CCOc1cccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)c1	13.2939580204159	-0.41145257698784	13.2939580204159	0.151385992331326	0.23293817539823	501.535	474.319	501.178752204	190	0	0.2479833632159	-0.494578481091131	0.494578481091131	0.2479833632159	0.864864864864865	1.56756756756757	2.18918918918919	16.5306049730602	10.0108632014631	2.19200237567757	-2.1436851394365	2.3870210312262	-2.10519942399205	6.10929664080682	-0.111413891962464	1.83780673238216	1329.5965143163	26.7858818036303	20.9930480447091	20.9930480447091	17.9301152107198	11.1175510559226	11.1175510559226	7.54607525476231	7.54607525476231	5.25387070940655	5.25387070940655	3.50506436665471	3.50506436665471	-4.9	157920210.603455	26.7003560340898	12.7013992003282	6.61435725749132	215.310209680893	29.0011033730066	18.1059056310807	17.2822686129328	11.6566915626354	0	0	9.58907436814364	0	0	6.42334989562026	18.0531684557789	54.1040410777621	17.2029230902279	34.1265764397937	33.2733891371439	23.4538310572339	0	0	0	0	40.3628607336294	77.3636781980794	0	41.0913433808954	29.0011033730066	5.68738627468356	28.7475591664195	0	46.7364968053395	4.79453718407182	12.3437842144759	21.4848916591628	60.6733237229884	0	6.07602010683388	0	92.32	5.90717972935151	9.58907436814364	0	12.3901269108779	45.5618484244971	5.563451491697	34.515210271944	54.6069566545268	6.06636706846161	11.237222922862	30.1076646646205	26.7914175364527	0	25.9504215567447	2.76057243460337	1.73703912313218	3.76321735723203	15.0500339734413	8.22321207243531	0.151385992331326	5.90603328696048	0.172413793103448	37	1	8	0	0	0	3	0	3	7	1	8	11	0	0	0	3	4.6159	140.9582	4.88272870434424
CHEMBL4167179	C#CCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(Cc3ccccc3)c2n1	5.40919572460969	0.426037609743418	5.40919572460969	0.426037609743418	0.120623883097459	460.592	440.432	460.12523464	160	0	0.192213325710831	-0.357276733729651	0.357276733729651	0.192213325710831	1.03125	1.75	2.46875	32.1665722965597	10.2055898753359	2.1538671330484	-2.12523447769588	2.22364600932697	-2.3828471263636	7.98895647372861	0.661444354069987	1.51289953432468	1235.51827834566	22.175151339621	17.024737863073	18.6577310249285	15.7246779882618	9.77904787958921	11.1728947297066	6.67076715314804	8.02151408447164	4.39237129184747	5.39054824130714	2.89529371255937	3.53778122401923	-3.68	29991242.6038329	21.5482066714621	10.5672296768522	5.51377379176646	194.752377953434	5.31678860400633	0	27.2506140827645	0	0	0	10.8515827942208	14.6497599770396	0	11.5220317039213	83.5593750485177	23.3447764264407	6.54475640591258	12.2976100126594	0	46.0739359933816	0	35.7044068821122	0	18.2459492936459	11.1786450038572	71.7905736680101	0	12.3437842144759	16.1683713982271	5.81786277783503	0	23.9797583924378	35.8271173724671	13.0895128118252	12.3437842144759	11.126902983394	65.8201071664368	0	11.163877938384	0	92.58	0	0	0	0	46.0929805013364	11.126902983394	11.7618849493911	4.68180293514519	60.6636706846161	42.3688296629331	18.641223338667	1.73951916414714	6.73487379525432	9.13910332660073	12.6528561288112	9.34353375929231	3.516728057997	19.9904023326279	5.40919572460969	1.14045437732646	0	0.136363636363636	32	3	8	0	0	0	2	2	4	8	3	10	8	0	0	0	4	2.9861	130.8571	5.27901425584626
CHEMBL4454488	C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Br)cc2)n1	9.70202310090703	0.437574168556311	9.70202310090703	0.437574168556311	0.235436863341817	445.392	436.32	443.917271388	122	0	0.189724855662104	-0.237727681276071	0.237727681276071	0.189724855662104	1.24	2.04	2.68	79.9187312204697	10.0881368716867	2.17792870981889	-2.09459862907456	2.35399682838676	-1.99091126501899	9.10300219025143	0.888488428075248	2.1225911304837	957.293419407472	17.6480536021256	12.6401223919146	16.6756086738125	12.2070398980568	6.92662495223704	10.4013711736305	4.54651017811967	8.53518964977822	2.96301449569119	6.11576498106411	1.92610151291561	4.38354845970161	-1.84	733862.139565441	17.9662233186146	8.50286646666191	4.41614114091733	165.810239932162	0	16.6586327831585	9.49609216249425	0	0	0	0	14.9519355628416	5.26189155473849	17.760135773555	45.7449973031193	23.8946190863143	21.6130773496084	11.4467816015953	0	50.7904996746663	5.26189155473849	14.9519355628416	0	14.5220521411635	5.75285360674679	45.8785456234549	0	29.6703850138136	0	0	0	50.7904996746663	20.7047891695884	0	23.6748970820067	5.563451491697	54.8371462729213	0	11.2573794865455	0	62.46	0	5.26189155473849	0	0	27.1926295537822	14.375826688203	34.860555776717	6.19684357161308	29.6455310443124	42.8715350924389	6.42334989562026	1.7851703671342	7.65814330593348	13.3319410054732	12.7279181509228	1.89060563114135	3.03649342385408	9.91183958228353	7.07455519992407	0	0	0.058823529411765	25	0	4	0	0	0	1	2	3	7	0	8	5	0	0	0	3	5.11078	105.677	5.06905096883248
CHEMBL4592844	C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1	9.71128236016629	0.452880291005291	9.71128236016629	0.452880291005291	0.27766817174289	380.523	368.427	380.022409384	122	0	0.189724855634919	-0.237727681276071	0.237727681276071	0.189724855634919	1.24	2.04	2.68	32.1947142997459	10.0650816951433	2.17739080127342	-2.09589045934072	2.35188217733352	-1.99178972644878	8.00786794434968	0.888466226375848	2.1225911304837	951.721637682766	17.6480536021256	13.2621579189054	15.7116476616885	12.2070398980568	7.23764271573243	9.91939066756854	4.9056425570733	7.97864649994016	3.17035967135478	5.79444464368947	2.02977410074741	4.22288829101429	-2.32	733862.139565441	17.501339728755	8.17365271015171	4.2061343171255	158.307634440918	0	16.6586327831585	9.49609216249425	0	0	0	0	14.9519355628416	5.26189155473849	17.760135773555	47.5112390337902	18.6856221490817	17.140357833776	11.4467816015953	0	34.860555776717	5.26189155473849	14.9519355628416	0	21.4457893408541	5.75285360674679	46.9692775993194	0	29.6703850138136	0	0	0	34.860555776717	20.7047891695884	0	30.5986342816973	11.126902983394	50.3644267570889	0	11.2573794865455	0	62.46	0	5.26189155473849	0	0	27.1926295537822	15.4665586640675	34.860555776717	6.19684357161308	36.569268244003	26.9415911944895	6.42334989562026	0.831440722894096	4.2613479559128	13.3627047342889	12.7658232435153	3.10547473116377	3.05019177096152	10.1839749989502	7.08497186659073	2.02073664238933	0	0.111111111111111	25	0	4	0	0	0	1	2	3	7	0	7	5	0	0	0	3	4.6567	102.714	5.79048498545737
CHEMBL4470342	C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1	9.68521926002912	0.409796390778534	9.68521926002912	0.409796390778534	0.259660356219135	400.941	391.869	399.967786968	122	0	0.189724855674012	-0.237727681276071	0.237727681276071	0.189724855674012	1.24	2.04	2.68	35.4956925830349	10.0874326294391	2.17809508320913	-2.09427790001592	2.35380422044622	-1.99081255072031	8.00787059224939	0.888519896738046	2.1225911304837	957.293419407472	17.6480536021256	12.6401223919146	15.8455410807162	12.2070398980568	6.92662495223704	9.98633737708238	4.54651017811967	8.05594990145851	2.96301449569119	5.83907578336536	1.92610151291561	4.24520386085224	-2.03	733862.139565441	17.7821399664379	8.37212731644547	4.33251835718414	162.245958553403	0	16.6586327831585	9.49609216249425	0	0	0	0	14.9519355628416	5.26189155473849	17.760135773555	41.4159932954025	23.8946190863143	22.1629911475173	11.4467816015953	0	46.4614956669495	5.26189155473849	14.9519355628416	0	14.5220521411635	5.75285360674679	46.4284594213638	0	29.6703850138136	0	0	0	46.4614956669495	20.7047891695884	0	23.6748970820067	5.563451491697	50.3644267570889	5.02263331374133	11.2573794865455	0	62.46	0	5.26189155473849	0	0	32.2152628675235	9.90310717237054	34.860555776717	18.3295777085363	17.5127969073891	26.9415911944895	18.0242897858528	0.810329611782985	10.1554350345978	13.2761105346596	13.2800792937911	1.77057476694382	3.01163346058503	9.41796419648106	7.05565087893641	0	0	0.058823529411765	25	0	4	0	0	0	1	2	3	7	0	8	5	0	0	0	3	5.00168	102.987	5.44129142946683
CHEMBL4476364	C#CCSc1nc(Sc2nncs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1	9.90763471592341	0.300491307634166	9.90763471592341	0.300491307634166	0.214832247312416	457.562	442.442	457.03370234	152	0	0.202801059960768	-0.492691002123159	0.492691002123159	0.202801059960768	1.13333333333333	1.86666666666667	2.4	32.1947178661402	10.063844217976	2.21527638601959	-2.15104467913845	2.42673341246515	-2.01098901239289	8.0077825249733	0.324394973851151	2.22070367134477	1098.66927844349	21.5098609216914	16.202065578228	18.6515553210112	14.6424215104851	8.27476002281981	10.9565079746559	5.36025811261049	8.37191503917933	3.71390587747383	6.23236292743532	2.48279518488329	4.53163428827414	-2.99	7774267.3390526	21.7124999759381	10.163203763543	4.5958608027152	185.566255907583	14.2105888614001	22.1691720567759	20.9951158290621	5.74951183328391	0	0	0	9.96795704189442	5.26189155473849	16.6207135122223	29.0191051461815	23.8946190863143	5.563451491697	32.7761742254278	14.2105888614001	34.860555776717	5.26189155473849	20.1653206584965	0	14.5220521411635	27.0822462305794	23.2067249022376	0	46.9189205136654	14.2105888614001	0	17.2485354998517	34.860555776717	47.2475668890759	0	23.6748970820067	5.563451491697	32.1653255517041	0	11.2573794865455	0	103.04	0	5.26189155473849	0	0	54.3442722260045	0	56.1899484005495	17.6432734105406	0	32.1549762901444	20.6339387570204	16.9257648747056	3.90514343622614	9.09289446334089	18.6780589204697	2.96008479650661	4.29242508595368	5.68146101033006	5.38955933149091	0	4.57460808097637	0.210526315789474	30	0	8	0	0	0	1	2	3	11	0	11	8	0	0	0	3	3.76908	115.428	4.98800688534074
CHEMBL4442915	C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc(Cl)cc2)n1	9.88255165751979	0.342166372721929	9.88255165751979	0.342166372721929	0.2189778149481	456.988	439.852	456.070612224	152	0	0.215199152085556	-0.307557719298492	0.307557719298492	0.215199152085556	1.23333333333333	2	2.66666666666667	35.4956925331488	10.087426653034	2.19733611401247	-2.11553456783983	2.33922245443366	-2.19158832454624	7.99468024401213	0.361259771092781	2.03951684149484	1099.2026899453	21.5098609216914	16.2802415074444	18.6691636153183	14.5115703506971	8.74575584431267	10.9258154579031	6.23637570820636	8.57128097750711	3.81538797152993	5.78287494699284	2.37371576969825	3.9415394644628	-2.63	6492838.13121088	22.0641481009264	10.4143834830027	5.49371819046255	187.588985985498	4.89990973085048	16.6586327831585	5.15643648182071	5.15643648182071	0	0	0	14.6497599770396	5.26189155473849	11.5220317039213	41.4159932954025	48.4167332429785	17.1308412113509	17.9915380075078	0	35.1247097890147	5.26189155473849	35.0751217075009	0	21.8835893482232	26.3929539780137	34.8515530792848	0	29.6703850138136	0	0	0	35.1247097890147	61.4680756855146	6.54475640591258	23.6748970820067	5.563451491697	39.6043012161571	5.02263331374133	11.2573794865455	0	96.41	0	5.26189155473849	0	0	43.9164557552568	12.1082078976096	23.5237698987822	16.8145370720684	31.1279878331281	37.4830646731531	18.0242897858528	1.68467054134938	8.56302460202717	11.148919351252	23.8676557959482	1.6138898710183	2.978857491671	9.3666281091944	5.39110589900068	1.37978466165977	3.94990812132351	0.263157894736842	30	0	8	0	0	0	1	2	3	10	0	11	8	0	0	0	3	3.09328	117.244	5.1444808443322
CHEMBL4458672	C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2cccc(Cl)c2)n1	9.89034031825158	0.328225833543294	9.89034031825158	0.328225833543294	0.2189778149481	456.988	439.852	456.070612224	152	0	0.215199152085603	-0.307557719298492	0.307557719298492	0.215199152085603	1.3	2.13333333333333	2.83333333333333	35.4956925380823	10.0870107907442	2.19879328565132	-2.11624048069881	2.3420777641205	-2.1915904526859	7.99468049012963	0.361259768491016	2.05370237513738	1116.4526899453	21.5098609216914	16.2802415074444	18.6691636153183	14.5115703506971	8.74575584431267	10.9258154579031	6.23983003190031	8.57473530120106	3.79578381556943	5.74639157848059	2.40173625744986	4.03385964268387	-2.63	6396366.45018775	22.0641481009264	10.4143834830027	5.49371819046255	187.588985985498	4.89990973085048	16.6586327831585	5.15643648182071	5.15643648182071	0	0	0	14.6497599770396	5.26189155473849	11.5220317039213	41.4159932954025	48.4167332429785	17.1308412113509	17.9915380075078	0	35.1247097890147	5.26189155473849	35.0751217075009	0	21.8835893482232	26.3929539780137	34.8515530792848	0	29.6703850138136	0	0	0	35.1247097890147	61.4680756855146	6.54475640591258	23.6748970820067	5.563451491697	39.6043012161571	5.02263331374133	11.2573794865455	0	96.41	0	5.26189155473849	0	0	43.9164557552568	12.1082078976096	23.5237698987822	16.8145370720684	31.1279878331281	37.4830646731531	18.0242897858528	1.68178852250777	8.69228654971732	11.1413772840867	23.8001047440483	1.53877649233349	2.97181151988807	9.40441246212034	5.3915377426901	1.37467411111215	3.94767501594022	0.263157894736842	30	0	8	0	0	0	1	2	3	10	0	11	8	0	0	0	3	3.09328	117.244	5.45099673797421
CHEMBL4227470	C#CC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.[Br-]	13.3530626417234	-0.174853841227849	13.3530626417234	0	0.176696521106899	507.384	484.2	506.084119316	168	0	0.277697735968535	-1	1	0.277697735968535	1.06060606060606	1.75757575757576	2.39393939393939	79.9040004898523	10.0869628550051	2.23363035860209	-2.12299292762679	2.381642256414	-2.99600670030432	6.16435134239459	-0.68471208249829	3.06249572358949E-06	1373.94434396622	22.6645614600706	18.5161309726371	20.1021275117518	15.6044167080243	9.99624630904136	9.99624630904136	7.11188648064083	7.11188648064083	5.30064557310886	5.30064557310886	3.84946800901629	3.84946800901629	-3.76	24103025.8676393	23.8937713066901	10.2384380386832	4.43150972018017	202.099567567844	36.1760182344736	5.51670071761626	17.6958672381809	12.2942682391965	11.4771729412134	0	4.79453718407182	0	4.56709964779136	6.42334989562026	24.2751213122187	35.7590071227713	22.3555162150075	21.3293926238326	40.5536765453896	33.6651149173609	0	4.98397852094721	0	6.54475640591258	21.3293926238326	65.9948126442237	0	29.5923197143276	35.7591393613178	0	17.2485354998517	0	32.0966160911447	6.54475640591258	12.3437842144759	16.0519166706173	54.7374331576782	0	27.881869970996	0	64.43	0	4.79453718407182	0	29.3094522044038	22.9424634947002	27.3693013558591	6.07602010683388	44.1052465153811	36.5286789139211	10.9044128398029	20.6339387570204	17.934155436344	0	16.7284361090115	2.02446458716612	2.95149977078094	3.96500806871048	13.4891446280268	10.6437982697856	0.282142972534386	4.64801682430678	0.153846153846154	33	1	6	0	0	0	2	2	4	4	1	7	7	0	0	0	4	1.1677	124.2952	4.21481257997064
CHEMBL4228724	C#CC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1ccc2c(c1)OCO2.[Br-]	13.1860168650794	-0.129562074829932	13.1860168650794	0	0.212570836950581	461.315	444.179	460.042254504	148	0	0.277697735894916	-1	1	0.277697735894916	1.13333333333333	1.96666666666667	2.83333333333333	79.9040004437573	10.0912728235441	2.23265173289867	-2.00862912253943	2.32625588543678	-2.99600595043043	6.16416974308223	-0.684712014920985	2.17799742138318E-06	1348.074782079	19.7943179720676	15.8923397325494	17.4783362716641	14.2415147406675	9.2280608949408	9.2280608949408	6.7659119305416	6.7659119305416	5.01021453589088	5.01021453589088	3.66867415115106	3.66867415115106	-3.56	9512176.18412852	19.7433140359168	8.05266953593196	3.33649184462407	183.250306956015	31.4391552806736	5.51670071761626	17.6958672381809	13.3376987120124	11.4771729412134	0	4.79453718407182	0	4.56709964779136	6.42334989562026	30.3414883806803	35.7590071227713	22.3555162150075	0	35.8168135915896	33.6651149173609	0	4.98397852094721	0	6.54475640591258	6.79294230609983	72.0611797126853	0	23.8428078810437	31.0222764075177	0	11.4990236665678	0	17.560165773412	6.54475640591258	12.3437842144759	16.0519166706173	60.8038002261398	0	27.881869970996	0	55.2	0	4.79453718407182	0	29.557638104591	23.7377080673289	27.3693013558591	0	16.7191398614591	54.727780119306	10.9044128398029	15.8970758032204	12.5247892070321	0	16.5638028838078	2.06746216676141	3.15519434232728	3.88411147104187	15.5516181583101	10.7251013809382	0.527920389781272	0	0.083333333333333	30	1	5	0	1	1	2	2	4	3	1	6	4	0	0	0	5	0.870599999999999	110.7622	4.52870828894106
CHEMBL481273	C#CCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13.5825979521908	-0.982274456559559	13.5825979521908	0.010608623411913	0.121025244458782	528.645	492.357	528.251188872	204	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	1.05128205128205	1.71794871794872	2.30769230769231	16.6649123140044	9.47578628240732	2.52317083937573	-2.56938606144326	2.61682875085655	-2.4835645948282	6.07878151189438	-0.018959597587612	1.4817556955669	1247.2236766948	27.4072021471899	22.4877260899603	22.4877260899603	18.9021471093911	13.766356109973	13.766356109973	11.3722823399425	11.3722823399425	8.6873194697328	8.6873194697328	7.38670594744737	7.38670594744737	-3.4	617218422.846164	27.1776451382512	11.7736111111111	5.95204501162196	229.902324267781	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	12.3437842144759	18.2087542437571	103.162029709511	24.6575221475975	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	50.3607418298789	27.1165037764032	70.2914799760885	0	18.0932960477598	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	30.0975023529601	75.9312615641847	42.4742225176035	0	6.07602010683388	0	82.06	5.96930528795185	9.58907436814364	0	23.5546292135585	25.1980370436488	59.4560493156371	31.3951990057012	31.3945718918685	12.1327341369232	5.92043431885564	25.7404661518611	16.9429707767837	0	24.7333618142976	9.14043047814745	3.43827210991048	4.56713690704133	10.4435654928633	16.6409603143953	1.04099184890389	1.63564359099034	0.454545454545454	39	1	6	4	0	4	2	0	2	5	1	6	12	4	0	4	6	5.92370000000001	148.9178	6.11918640771921
CHEMBL4287532	C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@@H]1O	10.3615565948602	-1.99894723167045	10.3615565948602	0.258362517846645	0.520464533941711	369.175	356.071	368.012016996	116	0	0.183493897841126	-0.393513487195499	0.393513487195499	0.183493897841126	1.54545454545455	2.27272727272727	2.86363636363636	79.9187311632034	9.93296470899246	2.54882278700216	-2.23593609450584	2.39857035055082	-2.47255932887984	9.10397383072993	-0.060445790528161	2.1378300838921	773.221241787176	16.0685496218228	11.2180530019868	12.8040495411015	10.4349060629719	6.34699345981947	7.13999172937682	4.954204392137	5.80854129131152	3.77919960214192	4.38045000969173	2.58861996464026	3.18964795009161	-1.7	118223.938139782	15.2055078525609	5.18692630548355	1.9279194196185	133.22316934859	30.3572122632757	30.0002928488639	11.8289519817186	0	0	0	0	9.96795704189442	0	6.42334989562026	5.92043431885564	15.9299438979493	10.6695630874455	11.9931061789777	20.0564451383222	32.7812081110169	0	14.5350566896858	0	24.0368847572152	12.3405494416751	16.99688316221	0	12.3437842144759	5.73366747716219	5.81786277783503	0	15.9299438979493	54.2705044252011	4.73686295380005	12.3437842144759	6.22790117073487	16.99688316221	0	11.0334014352325	0	126.65	30.6437667217281	15.3195821845221	0	5.81786277783503	15.5061209510649	0	10.8944197225559	6.19684357161308	0	31.8183352586994	16.8938803265825	7.61606103552532	3.34314519557823	8.02256609819854	30.5743733596834	4.22226115677753	2.35348184103888	0	4.57073654153019	-0.535958561665407	0	0.384615384615385	22	5	8	0	1	1	0	2	2	8	4	9	2	0	1	1	3	-0.6091	80.4258	7.05073909740147
CHEMBL4276891	C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)[C@@H]1O	10.3337788170824	-2.02672500944822	10.3337788170824	0.173293073402201	0.536941845871821	324.724	311.62	324.062532576	116	0	0.183493899668265	-0.393513487195482	0.393513487195482	0.183493899668265	1.54545454545455	2.27272727272727	2.86363636363636	35.4956917038983	9.93296383495465	2.54893915830538	-2.2358757135485	2.39787915500184	-2.4725572009604	6.35904369061731	-0.060425185015721	2.1378300838921	773.221241787176	16.0685496218228	11.2180530019868	11.9739819480052	10.4349060629719	6.34699345981947	6.72495793282869	4.954204392137	5.36140451887761	3.77919960214192	4.06577184594139	2.58861996464026	2.87508619603787	-1.89	118223.938139782	15.0229755195897	5.08435573156133	1.87960186191085	129.65888796983	30.3572122632757	30.0002928488639	11.8289519817186	0	0	0	0	9.96795704189442	0	6.42334989562026	17.5213742090882	0	6.19684357161308	17.015739492719	20.0564451383222	28.4522041033001	0	14.5350566896858	0	24.0368847572152	12.3405494416751	17.5467969601189	0	12.3437842144759	5.73366747716219	5.81786277783503	0	11.6009398902325	54.2705044252011	4.73686295380005	12.3437842144759	6.22790117073487	12.5241636463776	5.02263331374133	11.0334014352325	0	126.65	30.6437667217281	15.3195821845221	0	10.8404960915764	11.0334014352325	0	17.091263294169	0	0	15.8883913607501	28.494820216815	6.88846450617284	6.11415835572912	7.91367720930965	30.6217304771703	4.05496949011086	2.24714503548333	0	4.2448586265782	-0.557225922776518	0	0.384615384615385	22	5	8	0	1	1	0	2	2	8	4	9	2	0	1	1	3	-0.7182	77.7358	6.71597309799922
CHEMBL4277322	C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@H]1O	14.0313388133031	-2.1060900888133	14.0313388133031	0.032411186696901	0.511463500003236	308.269	295.165	308.092083116	116	0	0.183493907073798	-0.393513487195411	0.393513487195411	0.183493907073798	1.54545454545455	2.27272727272727	2.86363636363636	19.1422041498324	9.93296112711041	2.54940013723229	-2.23564948681547	2.38647203892885	-2.47257877294262	5.86390337854993	-0.060505771241812	2.1378300838921	773.221241787176	16.0685496218228	11.2180530019868	11.2180530019868	10.4349060629719	6.34699345981947	6.34699345981947	4.954204392137	4.954204392137	3.77919960214192	3.77919960214192	2.58861996464026	2.58861996464026	-2.25	118223.938139782	14.6774673008323	4.89202163449097	1.78971159677456	123.521157145875	30.3572122632757	24.3531156280962	23.2933500435322	0	0	0	0	14.3583720895692	0	6.42334989562026	5.92043431885564	0	6.19684357161308	11.9931061789777	24.446860185997	16.8512642130676	0	14.5350566896858	0	24.0368847572152	12.3405494416751	18.3413844874235	0	12.3437842144759	5.73366747716219	10.2082778255098	0	0	54.2705044252011	4.73686295380005	18.1610050555218	6.22790117073487	12.5241636463776	0	11.0334014352325	0	126.65	36.460987562774	19.7099972321969	0	16.8512642130676	0	17.091263294169	0	0	5.92043431885564	9.96795704189442	16.8938803265825	20.5687230725624	0	7.60256609819854	29.7370511043924	3.57699329963467	1.23554403397161	0	3.31377886957252	-0.617989811665407	0	0.384615384615385	22	5	8	0	1	1	0	2	2	8	4	9	2	0	1	1	3	-1.2325	72.6838	6.53156686871357
CHEMBL4295176	C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(I)c3c(N)ncnc32)[C@@H]1O	10.3744137377173	-1.9860900888133	10.3744137377173	0.297737517846645	0.374372869337379	416.175	403.071	415.998152896	116	0	0.183493897485462	-0.393513487195503	0.393513487195503	0.183493897485462	1.54545454545455	2.27272727272727	2.86363636363636	126.912704402156	9.93296490564448	2.54880048009667	-2.23594794649607	2.39113573169331	-2.47257432917787	14.1119790219327	-0.060448430831663	2.1378300838921	773.221241787176	16.0685496218228	11.2180530019868	13.3755512931631	10.4349060629719	6.34699345981947	7.42574260540763	4.954204392137	6.11639507452449	3.77919960214192	4.59710600664256	2.58861996464026	3.4062237989363	-1.45	118223.938139782	15.4458658020364	5.32298668106765	1.99241225902126	138.617459863992	30.3572122632757	30.0002928488639	11.8289519817186	0	0	0	0	9.96795704189442	0	6.42334989562026	5.92043431885564	22.5908706270681	9.76702584267847	11.9931061789777	20.0564451383222	39.4421348401356	0	14.5350566896858	0	24.0368847572152	12.3405494416751	16.094345917443	0	12.3437842144759	5.73366747716219	5.81786277783503	0	22.5908706270681	54.2705044252011	4.73686295380005	15.9139664855413	6.22790117073487	12.5241636463776	0	11.0334014352325	0	126.65	30.6437667217281	15.3195821845221	0	0	16.8512642130676	3.5701822710654	10.8944197225559	6.19684357161308	0	38.4792619878181	16.8938803265825	7.83043603552532	2.06056196145125	8.07296609819854	30.6748520303183	4.29969329963467	2.40270059103889	0	4.72157146216511	-0.526114811665407	0	0.384615384615385	22	5	8	0	1	1	0	2	2	8	4	9	2	0	1	1	3	-0.767	85.4428	7.11923415829378
CHEMBL4284518	C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O	10.2859708049887	-1.97759424603175	10.2859708049887	0.289033814142942	0.502413220851525	290.279	276.167	290.101504928	110	0	0.183493892236099	-0.393513487195553	0.393513487195553	0.183493892236099	1.52380952380952	2.28571428571429	2.9047619047619	16.5669624734958	9.93296519506219	2.54746568357471	-2.23600645175853	2.37974276466259	-2.47254287246747	5.85582644357515	-0.06042808342466	2.08387781961502	724.519826351946	15.1983061338198	10.9174387981672	10.9174387981672	10.024222460449	6.24134455664819	6.24134455664819	4.83158031635718	4.83158031635718	3.72685364925277	3.72685364925277	2.52835083440254	2.52835083440254	-2.18	84232.6449866919	13.7871203979769	4.68039524212173	1.79685574128686	119.355621742949	30.3572122632757	30.0002928488639	11.8289519817186	0	0	0	0	9.96795704189442	0	6.42334989562026	5.92043431885564	6.06636706846161	6.19684357161308	11.9931061789777	20.0564451383222	16.8512642130676	0	14.5350566896858	0	24.0368847572152	12.3405494416751	18.5905307148392	0	12.3437842144759	5.73366747716219	5.81786277783503	0	0	54.2705044252011	4.73686295380005	12.3437842144759	6.22790117073487	18.5905307148392	0	11.0334014352325	0	126.65	30.6437667217281	15.3195821845221	0	5.81786277783503	11.0334014352325	0	10.8944197225559	12.2632106400747	0	15.8883913607501	16.8938803265825	6.98701388888889	0	7.96089943153187	30.432908845637	4.20345210537919	2.38125666624675	1.66859882842026	4.63910026664987	-0.523230032753842	0	0.384615384615385	21	5	8	0	1	1	0	2	2	8	4	8	2	0	1	1	3	-1.3716	72.7258	6.09129445750572
CHEMBL2429932	C#Cc1cccc(N2C(=O)Cc3cc(OC)cc(OC)c3C2=O)c1	12.9391950113379	-0.435255102040816	12.9391950113379	0.078288218065004	0.643400805123177	321.332	306.212	321.10010796	120	0	0.268628825537109	-0.496613135786194	0.496613135786194	0.268628825537109	1.125	1.91666666666667	2.58333333333333	16.4762672310033	9.95883844140974	2.34829420809725	-2.28008950110309	2.34643877716342	-2.42328066896587	6.2526980277759	-0.117116166966039	2.13111698576268	879.42090564333	17.2672202345721	13.3287654228693	13.3287654228693	11.5832486579691	7.27566321431192	7.27566321431192	5.26952544494474	5.26952544494474	3.89202529342901	3.89202529342901	2.76924780378959	2.76924780378959	-3.26	302996.69961632	15.6286738466037	6.08970373886715	2.48259437959686	139.346454693972	9.4737259076001	11.4990236665678	0	5.90717972935151	5.90717972935151	0	9.58907436814364	4.89990973085048	0	6.42334989562026	11.9868013873173	29.8289197655434	11.6298185601586	31.8912544718616	19.0628002757437	17.5017457333866	0	0	0	6.42082162292601	19.1195048134055	53.0885568858607	0	23.8428078810437	14.3736356384506	5.68738627468356	11.4990236665678	0	26.0339545412581	11.2153588069978	12.3437842144759	21.4848916591628	36.3982024107697	0	0	0	55.84	5.90717972935151	9.58907436814364	0	12.3280013522775	33.8767644163424	4.89990973085048	14.2195950825551	36.3982024107697	0	5.92043431885564	15.8970758032204	10.515361097186	0	26.6148351284958	0	1.99919363900289	2.65594981175564	10.0768858444179	5.47773323298957	0	2.99337457948548	0.157894736842105	24	0	5	0	1	1	2	0	2	4	0	5	3	0	0	0	3	2.4146	89.4435	4.5392524581558
CHEMBL3984146	C#Cc1cccc(NC2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)c1	13.0928239166037	-0.759744543650794	13.0928239166037	0.142874490845721	0.8468830066427	343.382	326.246	343.120843404	128	0	0.228344752256409	-0.480690416677841	0.480690416677841	0.228344752256409	1.03846153846154	1.73076923076923	2.42307692307692	16.5154887363705	9.82497095860648	2.50488030684017	-2.28905679042059	2.41674816786248	-2.41738897889228	6.26881676913264	0.045906128162311	1.78960092055746	1023.67803509748	18.4743270157587	14.4982475632879	14.4982475632879	12.4198520827259	8.36991459354252	8.36991459354252	6.95463554411114	6.95463554411114	4.80102601196016	4.80102601196016	3.51643485821778	3.51643485821778	-3.32	998054.204531762	16.1648458380645	5.60271405767634	2.32605785355531	151.422330135346	10.0536515578064	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	6.42334989562026	36.2522696611637	32.0465756047661	22.3777407497746	11.6149453592172	14.3259373219437	17.2538761674134	0	0	0	25.4903660395129	5.31678860400633	76.5535604245093	0	12.3437842144759	5.31678860400633	5.68738627468356	0	0	23.2093815328615	4.73686295380005	12.3437842144759	40.1269032426159	59.8632059494183	0	0	0	55.4	11.6428916401316	9.58907436814364	0	17.3256547643861	16.7000075134633	11.2508377663806	0	24.2654682738464	38.1129426732277	11.237222922862	11.1602128494203	5.94009393109095	0	25.9333847107612	3.33535029289494	1.93550099694377	2.31664414492968	13.765834795436	5.46913043885309	3.72072735575712	0	0.181818181818182	26	1	4	1	1	2	2	0	2	4	1	4	2	0	0	0	4	3.5905	99.0807	5.28819277095881
CHEMBL3904272	C#Cc1cccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1	12.8212536218191	-0.704160643424036	12.8212536218191	0.379454365079365	0.670389101895311	343.382	326.246	343.120843404	128	0	0.235013306961751	-0.484169530910363	0.484169530910363	0.235013306961751	1.03846153846154	1.76923076923077	2.5	16.5117979497406	9.82861034322146	2.50209497085064	-2.2884959758552	2.44278332831533	-2.42665593760241	6.52394110556825	-0.111646245004288	1.82396757691496	1023.67803509748	18.4743270157587	14.4982475632879	14.4982475632879	12.4198520827259	8.36991459354252	8.36991459354252	6.95463554411114	6.95463554411114	4.80102601196016	4.80102601196016	3.52506430743389	3.52506430743389	-3.32	997654.823584579	16.1648458380645	5.60271405767634	2.32605785355531	151.422330135346	10.0536515578064	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	0	6.42334989562026	36.2522696611637	32.0465756047661	22.3777407497746	11.6149453592172	14.3259373219437	23.0130410390696	0	0	0	25.4903660395129	5.31678860400633	70.7943955528532	0	12.3437842144759	5.31678860400633	5.68738627468356	0	0	23.2093815328615	9.53140013787187	12.3437842144759	35.332366058544	54.1040410777621	0	5.75916487165618	0	55.4	23.2093815328615	9.58907436814364	0	0	22.4591723851194	11.2508377663806	0	12.1327341369232	50.2456768101509	11.237222922862	11.1602128494203	6.14309279730411	0	25.3963127152963	3.33535029289494	2.24120063791127	2.06652840418894	13.9706278793362	5.46913043885309	3.79442350088183	0	0.181818181818182	26	1	4	1	1	2	2	0	2	4	1	4	2	0	0	0	4	3.4339	99.6512	5.73048705578209
CHEMBL4534578	C#Cc1cccc(Nc2ncnc3cc(NC(=O)/C=C/c4ccccc4)sc23)c1	12.2473833913727	-0.204075084834464	12.2473833913727	0.204075084834464	0.365145004072422	396.475	380.347	396.104482132	140	0	0.248485445969395	-0.338895508557516	0.338895508557516	0.248485445969395	1.06896551724138	1.93103448275862	2.75862068965517	32.1335426228913	10.1831698698629	2.10418424457526	-2.05909976942095	2.33523036567815	-2.05433947874341	7.23036187720928	-0.111373565689858	1.53315200464263	1238.71529782507	20.0538309960614	15.2938275405824	16.1103241215101	14.2078412358562	8.83474362456635	9.65124020549408	6.13070057378588	7.18289941510913	4.07630950906007	5.12274744856824	2.72764607255231	3.68634785237699	-3.95	6690687.2761926	18.4150185402309	8.37943745583734	4.48684198913895	171.702494694583	10.6335772080127	6.32732007476454	5.81786277783503	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	17.760135773555	42.3186367296253	35.9049398723773	17.3268578732144	15.2177026107732	4.79453718407182	50.0429373774119	0	9.96795704189442	0	0	10.6335772080127	84.1939138496085	0	12.3437842144759	10.6335772080127	16.5063310292065	0	11.3367858779347	15.8751367712459	4.79453718407182	12.3437842144759	11.126902983394	73.0670108662145	0	16.2926407409192	0	66.91	0	4.79453718407182	0	5.90717972935151	10.8189447545229	27.0309098921629	23.7401260595332	6.07602010683388	60.6636706846161	26.5219685687627	6.42334989562026	0.848101555564579	1.40944688523558	20.8797558786501	6.85143718139011	3.3364367941448	3.07316425562644	19.0303811258376	10.2379429902174	0	0	0	29	2	5	0	0	0	2	2	4	5	2	6	5	0	0	0	4	5.0681	119.1804	6.15490195998574
CHEMBL553	C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1	5.85739677989092	0.392174356427603	5.85739677989092	0.392174356427603	0.417884097583987	393.443	370.259	393.168856216	150	0	0.162995093641452	-0.487269520391432	0.487269520391432	0.162995093641452	0.931034482758621	1.6551724137931	2.3448275862069	16.5474368432804	10.1527726292224	2.12714230944752	-2.14980621351192	2.3466494563658	-2.08646080689124	5.92634638377692	0.132211986021917	1.95691673539081	1001.00420229708	20.4764807268718	16.4746496311186	16.4746496311186	14.2450447005176	9.1077996627851	9.1077996627851	6.07103210668608	6.07103210668608	4.08284481567202	4.08284481567202	2.68261345943135	2.68261345943135	-3.34	4235838.81266948	20.3956920022021	10.271588954278	5.34772017314333	169.532263227857	24.2642404192065	25.3589467816254	11.4990236665678	0	0	0	0	9.96795704189442	0	6.42334989562026	11.9868013873173	24.2654682738464	36.923024131862	18.7304646466421	18.9474518152002	22.4081739845996	0	9.96795704189442	0	0	45.9639115446131	48.2889739772312	0	23.8428078810437	14.7905145116064	11.5052490525186	11.4990236665678	0	50.6150799825012	9.4737259076001	12.3437842144759	5.563451491697	42.7255224855342	0	10.9029249320811	0	74.73	0	0	0	0	43.7444143024545	22.1537626984616	6.32732007476454	14.2195950825551	36.3982024107697	21.2051799647564	25.3708017108204	21.8017711910717	0	8.75410346507749	4.09655730174173	2.34316133895499	4.44310715270446	11.2580462725195	6.99419136063624	1.72569484469421	3.25003373926628	0.272727272727273	29	1	7	0	0	0	2	1	3	7	1	7	10	0	0	0	3	3.4051	111.9397	5.15490195998574
CHEMBL4444433	C#Cc1cccc(Nc2ncnc3sc(NC(=O)/C=C/c4ccccc4)cc23)c1	12.2473833913727	-0.204075084834464	12.2473833913727	0.204075084834464	0.365145004072422	396.475	380.347	396.104482132	140	0	0.248485414626886	-0.339552360451799	0.339552360451799	0.248485414626886	1.06896551724138	1.93103448275862	2.75862068965517	32.1335486551402	10.1797307483118	2.1027085491009	-2.06075784735214	2.32656180303958	-2.05473810135316	7.22190019877503	-0.111373678168176	1.53315200464263	1238.71529782507	20.0538309960614	15.2938275405824	16.1103241215101	14.2078412358562	8.83474362456635	9.65124020549408	6.13516371651127	7.16581259843764	4.0945224607983	5.05302049011192	2.73936732471915	3.64147389264547	-3.95	6690687.2761926	18.4150185402309	8.37943745583734	4.48684198913896	171.702494694583	10.6335772080127	16.9755792722201	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	6.42334989562026	53.65542260756	35.9049398723773	17.3268578732144	10.3873061911527	4.79453718407182	50.0429373774119	0	9.96795704189442	0	0	10.6335772080127	84.1939138496085	0	12.3437842144759	10.6335772080127	16.5063310292065	0	11.3367858779347	15.8751367712459	4.79453718407182	12.3437842144759	11.126902983394	73.0670108662145	0	16.2926407409192	0	66.91	0	4.79453718407182	0	5.90717972935151	10.8189447545229	27.0309098921629	23.7401260595332	6.07602010683388	60.6636706846161	26.5219685687627	6.42334989562026	0	1.39036664357101	21.6599812636848	7.67264058880654	2.58087717819557	3.06451585027664	19.0569830984167	10.2413020437154	0	0	0	29	2	5	0	0	0	2	2	4	5	2	6	5	0	0	0	4	5.0681	119.1804	6.39794000867204
CHEMBL1088170	C(=C/c1nc(-c2c[nH]c3ccccc23)co1)\c1ccccc1	5.5472869425548	0.601050170068027	5.5472869425548	0.601050170068027	0.575945517102677	286.334	272.222	286.110613068	106	0	0.218624447756968	-0.444403337144632	0.444403337144632	0.218624447756968	0.909090909090909	1.72727272727273	2.63636363636364	16.3415830725704	10.1284491448141	2.0905364796595	-1.91760531209836	2.27560022944756	-1.76081665412993	5.93961741753841	0.546863363029956	1.65534082302191	932.155817833371	14.7778101141225	11.861015385429	11.861015385429	10.8989794855664	7.15178287914739	7.15178287914739	5.06293472533398	5.06293472533398	3.60507769573982	3.60507769573982	2.50297073331047	2.50297073331047	-3.07	304840.500812722	12.6541777250461	5.37197973606014	2.33113128436375	127.490674926007	9.40112945800056	11.9570909904875	0	5.89072392202591	0	0	0	4.98397852094721	0	0	48.5309365476929	17.7058386669925	28.739240102225	0	4.41715093705335	23.0549651457488	0	9.96795704189442	0	0	0	78.5114855971296	0	11.2573794865455	0	0	0	0	9.96795704189442	0	0	11.4541754137229	71.47446112046	0	34.3123446322943	0	41.82	0	0	0	0	5.89072392202591	27.7237559103235	0	6.26316299563906	60.8134532645121	22.1006911788176	4.41715093705335	5.5472869425548	0	7.7985111926747	1.1475823756704	4.11119877310173	0.601050170068027	18.260633537238	7.53373700869236	0	0	0	22	1	3	0	0	0	2	2	4	2	1	3	3	0	0	0	4	4.9933	89.1657	3.65521487736734
CHEMBL3775016	C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1	9.72602984555412	0.275198569693936	9.72602984555412	0.275198569693936	0.506263291072137	399.534	370.302	399.219829168	154	0	0.118903336331296	-0.507966244898272	0.507966244898272	0.118903336331296	0.8	1.4	2.03333333333333	16.4776288283626	9.90111351576593	2.1255464575587	-2.16346841849566	2.33203426471783	-2.24523449500155	5.97486821589	0.237538685457217	1.58033102856361	969.636356478108	20.760937777248	17.5508696680482	17.5508696680482	14.7035099382067	10.718507388242	10.718507388242	7.8344861033325	7.8344861033325	5.75569992327211	5.75569992327211	4.07691892735486	4.07691892735486	-3.04	12350973.5074703	20.2416376441397	9.639931640625	4.92123751992663	178.802249027387	9.84339034864076	18.1059056310807	0	0	0	0	4.89990973085048	0	0	0	54.5973036161545	84.9569250664438	6.54475640591258	0	9.84339034864076	11.1462090601385	0	4.89990973085048	0	19.7653804455426	26.2411511822506	95.553126365092	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	36.2475883079418	0	0	36.4557349206336	78.8627718900009	0	11.1462090601385	0	32.7	0	5.10652739484071	0	5.74951183328391	0	35.6011577171726	37.0677120794434	12.1327341369232	18.1991012053848	60.354583478234	4.73686295380005	5.97844046916287	0	2.46155927059655	9.72602984555412	5.75566072586594	1.17831637854587	26.1897565705482	2.61475101525166	6.26215239114146	0	0.259259259259259	30	1	3	0	1	1	3	0	3	3	1	3	7	0	1	1	4	5.84580000000001	123.7498	5.36855623098683
CHEMBL3909104	C/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1N)CC/C=C(\C)CC/C=C(\C)CCC(=O)O	11.1466132982953	-0.937481952690989	11.1466132982953	0.201757832656581	0.183056543361268	467.65	426.322	467.303558792	186	0	0.33519133649215	-0.481222077287593	0.481222077287593	0.33519133649215	0.735294117647059	1.20588235294118	1.67647058823529	16.3683488677666	10.0178961270336	2.05662650545516	-2.05843828742305	2.17945181319858	-2.00298197919027	5.88053890323079	-0.136478747894622	2.3750244119589	950.877326846536	25.5098609216914	21.1936869561236	21.1936869561236	16.0782951558674	12.0411849360656	12.0411849360656	9.13454083023568	9.13454083023568	5.88798771995858	5.88798771995858	3.55080805106278	3.55080805106278	-3.08	14027217.3830156	28.9523415265201	15.702800069076	12.828815774139	204.318062023374	15.9467222668436	0	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	46.5964985476126	102.824074479252	12.1082078976096	5.563451491697	19.8021291578251	17.6259968505873	0	0	0	85.4823434050966	5.73366747716219	75.9225027363914	0	0	5.73366747716219	5.68738627468356	0	0	22.1516653655851	11.2153588069978	0	94.9829619496364	64.7955997529974	0	0	0	100.62	11.9386105759037	9.58907436814364	0	11.984273114623	18.5290295205356	49.6614857593223	22.7856806586694	12.1327341369232	6.92373719969062	45.0752920264074	15.9467222668436	0	0	21.7633494425019	17.8782530049093	12.9024083231911	-1.68110728733696	4.84076710498812	16.3607045857757	8.43562482597094	0	0.448275862068966	34	4	5	0	0	0	1	0	1	3	3	5	15	0	0	0	1	7.50010000000001	141.1175	4.37355697466871
CHEMBL2419352	C/C(=C\CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1)CCC12OC1(C)CCCC2(C)C	11.1161866376643	-0.836006828079747	11.1161866376643	0.051087867382615	0.311220298030925	408.579	368.259	408.28757438	166	0	0.308479173270887	-0.480961146564302	0.480961146564302	0.308479173270887	1.17241379310345	1.89655172413793	2.48275862068966	17.2146483015247	9.62131595540754	2.73084118629283	-2.3824230960281	2.66889075681952	-2.42102027327517	5.6971024847531	-0.410538071183549	1.44689334040653	645.656459637407	21.5017892321836	19.1762185956032	19.1762185956032	13.4374880300268	11.3683231019398	11.3683231019398	10.8200239310372	10.8200239310372	8.07610700051326	8.07610700051326	5.66285618801106	5.66285618801106	-0.91	2396852.78461359	22.7680257433084	7.97347448969862	4.42350994474145	175.651510022678	9.84339034864076	17.3060680097157	0	0	0	5.96930528795185	4.79453718407182	9.77514190651223	0	0	25.4965990362844	90.8973338744934	0	11.5189568571451	24.4130694392248	5.96930528795185	0	0	11.3328965155582	122.236936625177	0	11.6491246369032	0	0	0	0	0	0	33.9829515034919	19.3065420443841	11.3328965155582	99.3298178044778	11.6491246369032	0	0	0	68.29	11.8872113341132	4.79453718407182	0	28.3221092900961	0	38.5249297375561	24.8355693988473	6.92373719969062	0	40.694706105287	19.618532255153	6.37485775287723	0	22.1888665543447	9.12879656327355	1.46215157923342	-1.37727416612038	0	11.2285638288815	12.9940378875099	0	0.875	29	1	5	1	2	3	0	0	0	4	1	5	8	1	2	3	3	5.82090000000001	112.4748	5.69897000433602
CHEMBL4465522	C/C(=C\Cc1c(O)ccc2c1C=C(CO)OC2)CO	9.98674319727891	-0.152734867094986	9.98674319727891	0.010542013101537	0.722814613055914	262.305	244.161	262.120509056	102	0	0.122466836084214	-0.507640714467189	0.507640714467189	0.122466836084214	1.36842105263158	2.15789473684211	2.84210526315789	16.4904222491162	9.95064716366563	2.15993121983372	-2.19698011568992	2.31077288134344	-2.07306695747585	5.6430117532308	0.149557090219314	2.40935423521487	529.19226625714	13.8280626458167	10.8877172784684	10.8877172784684	9.15139700539098	6.19803246875476	6.19803246875476	4.60619494891341	4.60619494891341	3.20092520106322	3.20092520106322	2.02711972538365	2.02711972538365	-1.78	22027.2582976852	13.6470285966978	5.90731310384556	2.97201355892394	111.827091417264	20.0564451383222	24.7224406339659	0	0	0	0	0	0	0	0	17.7154917053648	36.6138489813061	5.563451491697	6.60688196451292	20.0564451383222	6.07602010683388	0	0	0	19.9514407871295	13.2137639290258	46.2313781205735	0	5.74951183328391	0	0	5.74951183328391	0	28.533346113548	17.764566541239	0	23.6140916747816	29.5410236454825	0	6.07602010683388	0	69.92	0	5.10652739484071	0	18.9632757623097	18.7868684590951	22.2634590051603	0	12.1423871752955	19.0661243749861	0	14.9499177434815	5.36927162068531	0	0	28.1238186046023	3.53455099941211	0.720730846350886	3.47109134857647	4.18439436885866	2.09614221151423	0	0.333333333333333	19	3	4	0	1	1	1	0	1	4	3	4	4	0	0	0	2	1.7367	72.5054	5.55284196865778
CHEMBL4218925	C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Br)ccc1O	12.7614246440506	-3.70345333239025	12.7614246440506	0.029908197837075	0.502621929475207	482.356	462.196	481.03070384	154	0	0.270915543030638	-0.507261554529818	0.507261554529818	0.270915543030638	1.20689655172414	1.93103448275862	2.6551724137931	79.9187312747112	10.1185330045257	2.26420703497961	-2.25652691839767	2.22384506767181	-2.40205546003749	9.10301065209986	0.073001869524193	1.77945984933038	1049.56017905536	21.0182970901287	15.630725720902	18.0332188409444	13.7857308315145	8.80316531736861	11.0362269157266	6.3439019199864	9.19751242871975	4.37759451482899	6.76548302014243	2.79127564664136	4.60672429799906	-2.27	2929169.711352	21.4391359972688	9.03631266499364	5.01881955531114	176.910039912518	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	21.996310966411	43.3219396104603	28.6891353110516	23.8209324073143	23.0557245170415	37.5720997834791	0	9.73100738840662	5.10140752573972	11.8192206752084	26.303276740851	58.0641919784577	0	5.74951183328391	5.42579139711039	0	5.74951183328391	15.9299438979493	55.7516818434391	14.7601541072076	0	22.8451773671564	56.9341799963212	0	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	24.4889004234935	4.47271951583241	34.6370513336043	19.0564713366138	0	26.4571428207994	4.73686295380005	32.8122153125125	3.31846545250759	12.5086297325276	13.9570178280591	3.41656694679448	-0.527625041538922	10.6730269107375	0	2.87848952412375	-3.70345333239025	0.263157894736842	29	2	8	0	1	1	2	0	2	6	2	10	5	0	1	1	3	2.3296	111.5038	5.16178077809237
CHEMBL3104250	C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O	12.7533707321506	-3.71290549288407	12.7533707321506	0.02453624660737	0.55039939986278	437.905	417.745	437.08121942	154	0	0.270915543036205	-0.507261106095983	0.507261106095983	0.270915543036205	1.20689655172414	1.93103448275862	2.6551724137931	35.4956922404806	10.1170693738431	2.26421763418764	-2.2565266091957	2.22054374941056	-2.40205543268235	7.88740745886267	0.073001869237969	1.77945984933038	1049.56017905536	21.0182970901287	15.630725720902	17.2031512478482	13.7857308315145	8.80316531736861	10.6211931191785	6.3439019199864	8.71827268040005	4.37759451482899	6.50732848421313	2.79127564664136	4.41774206149445	-2.46	2929169.711352	21.2537108001703	8.91326924017526	4.93715857309928	173.345758533758	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	17.6673069586941	43.3219396104603	29.2390491089605	23.8209324073143	23.0557245170415	33.2430957757623	0	9.73100738840662	5.10140752573972	11.8192206752084	26.303276740851	58.6141057763666	0	5.74951183328391	5.42579139711039	0	5.74951183328391	11.6009398902325	55.7516818434391	14.7601541072076	0	22.8451773671564	52.4614604804888	5.02263331374133	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	29.5115337372349	0	46.7697854705275	6.92373719969062	0	10.5271989228501	16.3378028440326	32.026072818401	5.92152047937209	12.4805770394918	14.2977866844642	3.2324714392499	-0.603336847094477	10.2375650956166	0	2.81469322782745	-3.71290549288407	0.263157894736842	29	2	8	0	1	1	2	0	2	6	2	10	5	0	1	1	3	2.2205	108.8138	4.70509308939481
CHEMBL4210327	C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(F)ccc1O	13.3588205561278	-3.73991166572358	13.3588205561278	0.004142200625786	0.564429751983046	421.45	401.29	421.11076996	154	0	0.270915543058798	-0.50725929213374	0.50725929213374	0.270915543058798	1.20689655172414	1.93103448275862	2.6551724137931	32.2334273069629	10.1124924694854	2.26426086082164	-2.25652555165986	2.19616625180146	-2.40205568570819	7.88740509724274	0.073001862857994	1.77945984933038	1049.56017905536	21.0182970901287	15.630725720902	16.4472223018297	13.7857308315145	8.80316531736861	10.2432286461693	6.3439019199864	8.28183689992806	4.37759451482899	6.27223138142539	2.79127564664136	4.24563903754158	-2.82	2929169.711352	20.9025425519108	8.68151728478085	4.7839421912651	167.208027709802	9.84339034864076	11.5667326743298	0	10.0232911534076	5.90717972935151	0	4.79453718407182	18.2340034291141	9.40662351703596	0	6.06636706846161	43.3219396104603	24.2164157952191	23.8209324073143	27.4461395647163	21.6421558855298	0	9.73100738840662	5.10140752573972	11.8192206752084	26.303276740851	59.4086933036712	0	5.74951183328391	5.42579139711039	4.39041504767482	5.74951183328391	0	55.7516818434391	14.7601541072076	5.8172208410459	22.8451773671564	52.4614604804888	0	0	0	108.3	21.747691723805	22.7092766109163	0	40.5730961067915	13.2137639290258	12.1327341369232	41.5607885332949	0	0	10.5271989228501	4.73686295380005	45.3006688717346	0	12.4004264879608	13.6653511613924	2.70648427483681	-1.37549237340536	8.99338848098539	0	2.63241809555232	-3.73991166572358	0.263157894736842	29	2	8	0	1	1	2	0	2	6	2	10	5	0	1	1	3	1.7062	103.7618	5.35556141053216
CHEMBL4209177	C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1	12.9850600195908	-3.69439738607031	12.9850600195908	0.042857510288066	0.608829210329528	405.451	385.291	405.11585534	148	0	0.270915527073465	-0.378710661999836	0.378710661999836	0.270915527073465	1.10714285714286	1.78571428571429	2.46428571428571	32.2334272084991	10.1359777987167	2.26379563691587	-2.25652104426706	2.18074205734203	-2.40205501866825	7.88740397902193	0.073001870471818	1.74703413352189	984.493260398846	20.1480536021256	15.2608623945917	16.0773589755194	13.3750472289915	8.66289185295196	10.1029551817526	6.18932394164302	8.12725892158468	4.29120147392599	6.18583834052239	2.6886364744446	4.14299986534482	-2.62	2027599.12666817	20.122972455408	8.59352394310905	4.61368930467471	162.413793957606	4.73686295380005	5.8172208410459	0	10.0232911534076	5.90717972935151	0	4.79453718407182	18.2340034291141	9.40662351703596	0	18.1991012053848	42.8190240336957	18.6529643035221	23.8209324073143	22.3396121698756	21.6421558855298	0	9.73100738840662	5.10140752573972	11.8192206752084	26.303276740851	65.4750603721328	0	0	5.42579139711039	4.39041504767482	0	0	50.6451544485984	14.7601541072076	5.8172208410459	22.8451773671564	58.5278275489504	0	0	0	88.07	15.9304708827591	17.6027492160756	0	29.3656686200858	24.4889004234935	0	40.7034184020659	19.0564713366138	0	10.5271989228501	4.73686295380005	44.9492646516061	0	12.4262510498026	4.0003400852995	3.71704064398941	-0.903363880203836	11.5046412542122	0	2.916890248031	-3.69439738607031	0.263157894736842	28	1	7	0	1	1	2	0	2	5	1	9	5	0	1	1	3	2.0006	102.097	4.089802630034
CHEMBL3191702	C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(O)cc1	12.7313370622647	-3.68256306654369	12.7313370622647	0.056746399176955	0.581903802044525	403.46	382.292	403.120191772	148	0	0.27091552707352	-0.507966232677894	0.507966232677894	0.27091552707352	1.10714285714286	1.78571428571429	2.46428571428571	32.2334271861132	10.1327156019488	2.26378087737062	-2.25652132219712	2.18188135229627	-2.40205489141434	7.88740424301809	0.07300186661242	1.74703413352189	980.883619924409	20.1480536021256	15.3301115170824	16.1466080980101	13.3750472289915	8.69751641419733	10.137579742998	6.22930494115418	8.16723992109585	4.31428451475623	6.20892138135264	2.70017799485972	4.15454138575994	-2.75	2027599.12666817	19.9964018180288	8.50899630816666	4.55838345585505	163.042492306876	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	6.06636706846161	54.9517581706189	18.6529643035221	23.8209324073143	23.0557245170415	21.6421558855298	0	9.73100738840662	5.10140752573972	11.8192206752084	26.303276740851	59.6578395310869	0	5.74951183328391	5.42579139711039	0	5.74951183328391	0	55.7516818434391	14.7601541072076	0	22.8451773671564	58.5278275489504	0	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	18.9254489317965	5.563451491697	40.7034184020659	19.0564713366138	0	10.5271989228501	4.73686295380005	32.0017372921382	0	12.4601399386915	13.3632027143636	3.90384619954496	-0.378672522179144	12.2578667583118	0	2.99110935233939	-3.68256306654369	0.263157894736842	28	2	8	0	1	1	2	0	2	6	2	9	5	0	1	1	3	1.5671	103.8038	4.44105155402196
CHEMBL4216351	C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(N)c1O	12.7540281943465	-3.7121338879458	12.7540281943465	0.028915650613884	0.288568437485866	418.475	396.299	418.131090804	154	0	0.270915543049776	-0.505088118674105	0.505088118674105	0.270915543049776	1.20689655172414	1.89655172413793	2.62068965517241	32.2334272738073	10.0991760026522	2.26429222195199	-2.25652812304881	2.24526429714382	-2.40205555577463	7.88740594521949	0.073001868719044	1.78020864406251	1046.31506655752	21.0182970901287	15.8301115170824	16.6466080980101	13.8025675839201	8.90884127960251	10.3489046084032	6.42583807348169	8.36377305342336	4.48622656545525	6.38086343205165	2.84655196098447	4.30091535188469	-2.95	3018742.25158517	20.7757856959021	8.59827970405361	4.55573226386984	168.382383003889	15.5770578258029	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	12.1327341369232	37.2555725419987	24.2164157952191	29.5083186819979	23.0557245170415	27.3295421602134	0	9.73100738840662	5.10140752573972	11.8192206752084	32.0369442180132	53.5914724626253	0	5.74951183328391	11.1594588742726	5.68738627468356	5.74951183328391	0	55.7516818434391	14.7601541072076	0	22.8451773671564	52.4614604804888	0	0	0	134.32	15.9304708827591	18.3188615632415	0	34.9853458870074	24.4889004234935	0	28.5706842651427	25.1228384050754	0	10.5271989228501	10.4705304309622	32.0284792327665	0	12.4828670552498	13.9807215317628	9.10930086465687	-0.700582217464848	10.5747796655584	0	2.8199010887496	-3.7121338879458	0.263157894736842	29	4	9	0	1	1	2	0	2	7	3	10	5	0	1	1	3	1.1493	108.2162	5.63264407897398
CHEMBL3104350	C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1O	12.7339619002417	-3.6934766718454	12.7339619002417	0.044866063837024	0.581903802044525	403.46	382.292	403.120191772	148	0	0.270915543013513	-0.507262937969452	0.507262937969452	0.270915543013513	1.14285714285714	1.85714285714286	2.57142857142857	32.2334271861344	10.1193436623964	2.26400325116961	-2.25652485731922	2.18769754127494	-2.40205530963266	7.88740433088185	0.073001870127763	1.77049914725727	998.133619924409	20.1480536021256	15.3301115170824	16.1466080980101	13.3918839813971	8.70349947834103	10.1435628071417	6.19957997524608	8.13751495518775	4.32304455211376	6.21768141871017	2.77280939913834	4.22717279003856	-2.75	2050374.63539626	19.9964018180288	8.50899630816666	4.38223081499108	163.042492306876	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	18.1991012053848	37.2555725419987	24.2164157952191	23.8209324073143	23.0557245170415	21.6421558855298	0	9.73100738840662	5.10140752573972	11.8192206752084	26.303276740851	59.6578395310869	0	5.74951183328391	5.42579139711039	0	5.74951183328391	0	55.7516818434391	14.7601541072076	0	22.8451773671564	58.5278275489504	0	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	24.4889004234935	0	34.6370513336043	25.1228384050754	0	10.5271989228501	4.73686295380005	31.9983377927873	0	12.4565720981026	13.8331289391702	3.47374717691122	-0.495000679294024	12.4408484072788	0	2.90250960355592	-3.6934766718454	0.263157894736842	28	2	8	0	1	1	2	0	2	6	2	9	5	0	1	1	3	1.5671	103.8038	5.55129368009492
CHEMBL4555674	C/C(=N\NC(=S)NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(C)cn1	6.08193003377041	0.480866069678901	6.08193003377041	0.480866069678901	0.353172561787123	385.924	365.764	385.11279432	134	0	0.18647606980992	-0.360966232120092	0.360966232120092	0.18647606980992	1.30769230769231	2.15384615384615	2.92307692307692	35.4956919445343	10.117004922743	2.0468950787309	-2.07607691384837	2.21973040062731	-2.33534105917594	7.79775788123687	0.839161512743509	1.51258780602256	946.22281351316	18.5182970901287	14.6363054011735	16.2087309281197	12.5248771432526	8.29397532394017	9.08018808741326	6.03952667403009	6.88421074496594	4.01657118820728	4.48729295120995	2.58141963046246	2.90122827349005	-2.44	948106.986264975	18.3540443915449	8.29302746605493	4.5899146814333	162.415852293034	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	17.6673069586941	67.8785407225944	34.8640017949611	11.4056129976192	0	45.5458601528557	0	20.7105370430111	5.10140752573972	20.2682960223073	6.54475640591258	64.568986777518	0	0	10.7425800011167	0	0	23.8188133332792	27.3368353353024	6.42082162292601	6.92373719969062	23.7445681779331	47.8269300112739	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	39.3154443580645	5.563451491697	0	56.5729968849154	25.8119445687509	23.8188133332792	0	11.3579142499878	7.59136807153977	9.79186236677193	7.85156340899707	0	9.78121401263893	4.64610103584605	4.5910879653296	0	0.210526315789474	26	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.95552	111.9341	6.14266750356873
CHEMBL4555006	C/C(=N\NC(=S)NCCc1c[nH]c2ccc(Cl)cc12)c1ccccn1	6.07332306769967	0.479772962683016	6.07332306769967	0.479772962683016	0.363686923174626	371.897	353.753	371.097144256	128	0	0.186476069809902	-0.360966232120092	0.360966232120092	0.186476069809902	1.32	2.2	3	35.4956918934739	10.1170067475776	2.04538387654681	-2.07415325454562	2.2195909928206	-2.33528815426006	7.79775712956826	0.83917891699449	1.51408286562502	904.230241417645	17.6480536021256	13.7136556703631	15.2860811973093	12.1310302931352	7.88329172141722	8.66950448489031	5.53371500459329	6.37839907552914	3.77009942859041	4.24082119159308	2.47637169919522	2.79618034222281	-2.44	671032.105595201	17.3852076945114	8.09191054109765	4.55389716066482	156.050910178638	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	17.6673069586941	61.4577190996684	34.8640017949611	11.4056129976192	0	45.5458601528557	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	65.0719023542826	0	0	10.7425800011167	0	0	23.8188133332792	27.3368353353024	6.42082162292601	0	18.1811166862361	53.8932970797355	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	33.7519928663676	5.563451491697	6.19684357161308	49.5187831820734	25.8119445687509	23.8188133332792	0	11.3285253909129	7.48790813200841	9.75153550645022	6.7088263945522	0	11.5256965018419	4.56151271721053	2.58043980146832	0	0.166666666666667	25	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.6471	107.1971	6.39794000867204
CHEMBL4513959	C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccc(C)cc1	5.29672159758965	0.533613840597968	5.29672159758965	0.533613840597968	0.371470410608725	350.491	328.315	350.156517704	128	0	0.186475239367643	-0.36096623761709	0.36096623761709	0.186475239367643	1.12	1.88	2.68	32.0920470782902	10.1030966948907	2.02893681549416	-2.07826010216776	2.17078242906495	-2.33478215355609	7.79775606612143	0.839460363020282	1.49309589525822	893.459970020297	17.6480536021256	14.4658278710436	15.2823244519713	12.1310302931352	8.33451226534361	8.74276055580747	6.04044056309145	6.44868885355532	4.14930789678227	4.3849325569972	2.68261928053663	2.83032489961136	-2.66	676793.16914479	17.1723942720525	7.94264443811897	4.4525176244938	152.892938085206	10.3007671249535	0	5.11243688472476	0	0	0	5.42579139711039	0	5.10140752573972	0	48.0280209709283	49.6794395172096	23.6445249096067	5.7116850027707	0	33.9449202626232	0	15.7265585220639	5.10140752573972	20.2682960223073	6.54475640591258	71.418134594397	0	0	10.7425800011167	0	0	12.2178734430467	22.3528568143552	6.42082162292601	6.92373719969062	23.6140916747816	59.8291876450457	0	10.9029249320811	0	52.21	0	0	0	0	5.11243688472476	29.7574152409225	16.5131271978588	0	12.9901042681522	76.4131162983386	12.2178734430467	0	5.29672159758965	3.29036701481247	9.34146206772424	8.58105182015676	0	16.5784296437239	2.95337973508477	4.79192145424157	0	0.2	25	3	4	0	0	0	2	1	3	2	3	5	5	0	0	0	3	3.90712	109.1291	4.72422809983507
CHEMBL4562961	C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccc(C)cn1	5.27631343432435	0.50583606282019	5.27631343432435	0.50583606282019	0.374841676121284	351.479	330.311	351.151766672	128	0	0.186476069809874	-0.360966232147825	0.360966232147825	0.186476069809874	1.24	2.08	2.88	32.0920470853707	10.1185734932509	2.03175099552531	-2.0750620375022	2.1705428984016	-2.33533010448375	7.7977556375814	0.839161502306528	1.49309589525822	895.578268688179	17.6480536021256	14.3356911973539	15.1521877782816	12.1310302931352	8.1943094849126	8.60255777537646	5.89520472928978	6.30345301975364	3.96202122549205	4.19764588570699	2.56240612296022	2.71011174203495	-2.73	676793.16914479	17.1047071954724	7.89531361435239	4.42044939901874	152.112586066153	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	24.2654682738464	55.7458065856712	29.8413684812198	11.4056129976192	0	33.9449202626232	0	20.7105370430111	5.10140752573972	20.2682960223073	6.54475640591258	65.6127205322383	0	0	10.7425800011167	0	0	12.2178734430467	27.3368353353024	6.42082162292601	6.92373719969062	23.7445681779331	53.8932970797355	0	10.9029249320811	0	65.1	0	0	0	0	5.11243688472476	35.451343235771	10.9496757061618	0	44.4402627479922	44.0110457741357	12.2178734430467	0	5.27631343432435	7.62648437227879	9.22251166387125	8.0518851534901	0	12.2465530106645	4.75828924446283	4.65129645424157	0	0.210526315789474	25	3	5	0	0	0	1	2	3	3	3	6	5	0	0	0	3	3.30212	106.9241	5.8153085691824
CHEMBL4530912	C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccccn1	5.25553154132023	0.504742955824305	5.25553154132023	0.504742955824305	0.380378348836928	337.452	318.3	337.136116608	122	0	0.186476069809856	-0.360966232147825	0.360966232147825	0.186476069809856	1.20833333333333	2.04166666666667	2.875	32.0920470253469	10.118575447487	2.02931066307361	-2.07304709082833	2.17034753809288	-2.33527717267819	7.79775488767772	0.839178916153209	1.49215554497927	853.986328089752	16.7778101141225	13.4130414665435	14.2295380474712	11.7371834430179	7.78362588238964	8.1918741728535	5.38939305985297	5.79764135031684	3.71554946587518	3.95117412609011	2.45735819169298	2.60506381076771	-2.73	479004.269977477	16.139208072719	7.69770769336342	3.96639123894837	145.747643951756	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	24.2654682738464	49.3249849627451	29.8413684812198	11.4056129976192	0	33.9449202626232	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	66.1156361090029	0	0	10.7425800011167	0	0	12.2178734430467	27.3368353353024	6.42082162292601	0	18.1811166862361	59.9596641481972	0	10.9029249320811	0	65.1	0	0	0	0	5.11243688472476	29.887891744074	10.9496757061618	6.19684357161308	37.3860490451501	44.0110457741357	12.2178734430467	0	5.25553154132023	7.52302443274742	9.18236420169768	6.90108100941559	0	13.9963190646822	4.67370092582731	2.63464549097621	0	0.166666666666667	24	3	5	0	0	0	1	2	3	3	3	6	5	0	0	0	3	2.9937	102.1871	6.14874165128092
CHEMBL1802732	C/C(=N\OCCN)c1ccc(Nc2c3ccccc3nc3occc23)cc1	5.51204243595859	0.40951886941283	5.51204243595859	0.40951886941283	0.301859545956063	360.417	340.257	360.15862588	136	0	0.228027508751187	-0.446012125858892	0.446012125858892	0.228027508751187	1.11111111111111	1.92592592592593	2.74074074074074	16.6278830712923	10.0960333443653	2.11106425907709	-2.1126701837028	2.33106260524501	-2.06540673350283	6.07080004932312	0.152079605930594	1.65728860469839	1100.28401422759	18.6396174336883	14.9759902953866	14.9759902953866	13.2583514930731	8.76087035193481	8.76087035193481	6.14432700009698	6.14432700009698	4.2921406986707	4.2921406986707	2.93679896854083	2.93679896854083	-3.38	2705770.56959487	17.0548927301967	7.47078773973259	3.47350745236928	156.178231187107	20.3051956019585	6.60688196451292	0	5.71349664479371	0	0	0	4.98397852094721	0	0	35.4875480690586	36.7526569652341	17.6183668950609	28.5651592051744	9.25473952078998	39.0891033434774	0	4.98397852094721	10.8893802039127	6.92373719969062	18.4684269744318	66.4239181034906	0	0	11.0504560811685	11.3747725493671	0	0	23.8473018941434	4.83758858373663	0	12.4871886913876	70.4333302755974	0	22.0026457913396	0	85.67	0	0	0	0	18.8651350152192	38.9390581903807	0	6.26316299563906	55.4546737473835	21.5228469201657	14.9884069979522	5.51204243595859	0	9.71000340181694	9.56964647578416	10.6551828471707	0	17.964698915147	1.65872147492846	2.76303778252756	0	0.142857142857143	27	3	6	0	0	0	2	2	4	6	2	6	6	0	0	0	4	4.4239	108.4571	4.92628164965388
CHEMBL4094404	C/C=C(/CO)[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@H]3N2C(=O)[C@@]13COC	13.2642409926934	-0.53582636526833	13.2642409926934	0.001081506676744	0.656514319618042	352.434	328.242	352.178692628	136	0	0.234219914250908	-0.392012734226342	0.392012734226342	0.234219914250908	1.46153846153846	2.26923076923077	3	16.4644078456394	9.51397279991434	2.71211535762825	-2.67733015599086	2.62868033538645	-2.78748964832963	5.94888946917698	-0.214416734125978	1.69256091825762	930.479170660357	18.0516772849483	15.1581530501908	15.1581530501908	12.6673989784323	9.34076116807647	9.34076116807647	7.79432623874424	7.79432623874424	6.94110956027035	6.94110956027035	5.83184945660623	5.83184945660623	-2.11	1524615.76785205	16.09202529504	5.44299712606559	1.70323659799183	152.18851381858	19.7272786004384	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	24.2751213122187	36.9683035357705	29.6245565143684	30.7124360567185	14.6379275327126	16.8101046614326	0	9.88388825179769	11.3328965155582	31.8490621038386	20.3235614703034	47.171972397295	0	0	0	0	0	0	47.2629976754412	15.9522217607979	11.3328965155582	30.64377913831	35.9145929107496	0	10.9029249320811	0	65.56	5.41499046939678	9.90106457891253	0	30.5156493983217	6.60688196451292	23.9314484935375	16.6436037010103	7.10979754127753	19.0661243749861	28.0829894571825	4.73686295380005	5.54625047241119	0	18.9116071428571	11.1815254404486	4.09860065245234	0.215017006802721	8.59579125088843	3.66736725245654	2.36512411291677	1.66871666876627	0.476190476190476	26	2	5	0	4	4	1	1	2	3	2	5	4	0	3	3	6	2.5672	98.6365	6.13076828026902
CHEMBL4579634	C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CCC(=O)[C@H](C)O	11.7439176534811	-1.06379289962082	11.7439176534811	0.041768864953389	0.58238145497638	296.319	276.159	296.12598836	116	0	0.33360388176318	-0.454889761497087	0.454889761497087	0.33360388176318	1.52380952380952	2.19047619047619	2.76190476190476	16.5914405743352	10.0197282197295	2.30363607884638	-2.26883612208033	2.18709306496323	-2.37223981541766	5.88221034059105	-0.161472110977644	2.69507518627507	474.555514379982	15.9911993526332	12.3667702253301	12.3667702253301	9.84544301049907	6.78275175991868	6.78275175991868	4.85702867936659	4.85702867936659	3.19527657132299	3.19527657132299	1.71904033815631	1.71904033815631	-1.95	32493.950714504	17.1024934383202	7.73233244056719	5.14918300336932	122.969293922825	14.5802533024408	12.2079327754966	11.8872113341132	0	0	11.9386105759037	4.79453718407182	9.58907436814364	0	0	6.07602010683388	33.2680533288318	18.0699462598292	0	28.9638648546563	17.7218555222686	0	0	0	51.9247540081688	0	23.8011648505709	0	0	0	0	0	0	41.1402820803543	23.8573374598156	0	33.6128548449239	23.8011648505709	0	0	0	89.9	30.2505097391486	14.3836115522155	0	18.624888192217	5.57310453006927	0	19.0757774133584	19.9234945062151	0	0	14.5802533024408	10.3397512755102	0	34.4471792679423	9.15426335197124	0.443617409926934	-1.39646725665575	0	1.96899649235778	4.709326125614	0	0.533333333333333	21	1	6	0	1	1	0	0	0	6	1	6	6	0	0	0	1	1.0761	74.2528000000001	4.63827216398241
CHEMBL512404	C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CC[C@H](O)[C@H](C)O	11.7614716658268	-0.913672734525909	11.7614716658268	0.236213309397833	0.558068630322735	298.335	276.159	298.141638424	118	0	0.333603880144322	-0.454902580201273	0.454902580201273	0.333603880144322	1.52380952380952	2.19047619047619	2.76190476190476	16.5915033372928	10.0102836036153	2.3044823910032	-2.27882817338114	2.19595344968921	-2.37731268669266	5.88056695483731	-0.161655645154451	2.67317277246423	437.444796318582	15.9911993526332	12.4830857995558	12.4830857995558	9.84544301049907	6.93617960304302	6.93617960304302	5.06136856832979	5.06136856832979	3.35785452720355	3.35785452720355	1.8018645881982	1.8018645881982	-1.66	32493.950714504	17.3917063081696	7.94814856709959	5.31951800056403	123.602005574978	19.6867806972815	6.1039663877483	6.1039663877483	0	0	11.9386105759037	0	9.58907436814364	0	0	6.07602010683388	39.6888749517578	11.6491246369032	12.2079327754966	29.2758550654251	11.9386105759037	0	0	0	58.0287203959171	0	23.8011648505709	0	0	0	0	0	0	46.5675309165783	19.0628002757437	0	33.6128548449239	23.8011648505709	0	0	0	93.06	36.3544761268969	19.8021291578251	0	12.841643245852	5.57310453006927	0	19.0757774133584	19.9234945062151	0	0	9.4737259076001	10.4105298091459	0	23.0621034370538	18.8458581982558	0.461171422272613	-0.992810216679264	0	1.71190449815269	4.83457618513174	0	0.6	21	2	6	0	1	1	0	0	0	6	2	6	6	0	0	0	1	0.8679	75.2526	4.74472749489669
CHEMBL4548558	C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CNC(=O)[C@H](C)O	11.7235094902158	-1.17490401073193	11.7235094902158	0.062850292894936	0.540005414949867	297.307	278.155	297.121237328	116	0	0.333605105391345	-0.452999310528206	0.452999310528206	0.333605105391345	1.57142857142857	2.23809523809524	2.80952380952381	16.5919495079904	10.1144207624463	2.30345018166678	-2.27200009241838	2.13733397270058	-2.46154574484998	5.88186585437507	-0.160663950155838	2.69507518627507	479.855904405303	15.9911993526332	12.1596634441436	12.1596634441436	9.84544301049907	6.53275175991868	6.53275175991868	4.59719231268438	4.59719231268438	2.91097501124425	2.91097501124425	1.50915391329883	1.50915391329883	-2.15	32493.950714504	16.903050397878	7.58432501898694	5.03278157958974	122.154213992037	19.8970419064471	6.1039663877483	12.2079327754966	5.90717972935151	0	11.9386105759037	4.79453718407182	9.58907436814364	0	0	6.07602010683388	26.8472317059058	11.6491246369032	6.54475640591258	28.9638648546563	17.8457903052552	0	5.31678860400633	0	39.0831107623168	6.54475640591258	23.8011648505709	0	0	5.31678860400633	0	0	0	47.8089732692534	23.8573374598156	0	20.7712115990719	23.8011648505709	0	0	0	101.93	36.1576894685001	14.3836115522155	0	6.54475640591258	5.57310453006927	6.07602010683388	12.9997573065245	19.9234945062151	0	5.31678860400633	14.5802533024408	10.2372512755102	0	34.2878822157881	11.5046108891342	0.423209246661628	-1.71424503443353	0	1.37195292029933	4.55600515370672	0	0.5	21	2	7	0	1	1	0	0	0	6	2	7	5	0	0	0	1	-0.157	73.0215	4.60205999132796
CHEMBL4580864	C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1COC(=O)[C@H](C)O	11.7031013269505	-1.28601512184304	11.7031013269505	0.312850292894936	0.441584357200441	298.291	280.147	298.105252916	116	0	0.334296976971769	-0.459661019403502	0.459661019403502	0.334296976971769	1.52380952380952	2.19047619047619	2.76190476190476	16.6144894566568	10.129103168773	2.3136454345054	-2.26611140076349	2.14892631230464	-2.40762320476584	5.88111512547708	-0.171939546956343	2.69507518627507	475.714194955227	15.9911993526332	12.0679117346074	12.0679117346074	9.84544301049907	6.42199764915215	6.42199764915215	4.4820805297376	4.4820805297376	2.78502474534002	2.78502474534002	1.41617077591061	1.41617077591061	-2.15	32493.950714504	16.903050397878	7.58432501898694	5.03278157958974	121.717897037936	19.3171162562409	12.7108483522612	12.2079327754966	0	0	17.9079158638556	0	14.3836115522155	0	0	6.07602010683388	26.8472317059058	11.6491246369032	0	33.7007278084563	17.9079158638556	0	0	0	39.0831107623168	6.60688196451292	23.8011648505709	0	0	0	0	0	0	47.9332243864541	28.5942004136156	0	20.7712115990719	23.8011648505709	0	0	0	99.13	36.2198150271004	14.3836115522155	0	6.60688196451292	5.57310453006927	6.07602010683388	12.9997573065245	19.9234945062151	0	0	19.3171162562409	14.9186774848828	0	34.1285851636339	9.02926335197124	0.402801083396322	-2.0320228122113	0	1.00382792029933	4.21553447469438	0	0.5	21	1	7	0	1	1	0	0	0	7	1	7	5	0	0	0	1	0.27	70.9708	4.79588001734408
CHEMBL4542630	C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	14.9128541300971	-1.30768273272887	14.9128541300971	0.060272805854168	0.798661814081186	399.422	377.246	399.159434404	152	0	0.340723078679381	-0.477497022833902	0.477497022833902	0.340723078679381	1.17241379310345	1.86206896551724	2.44827586206897	19.1422173194374	10.0881585202449	2.28400703559669	-2.35594207270771	2.37815515717945	-2.48188056095227	5.93425779305179	-0.125832675120468	1.71880649080838	1079.50323727957	20.7063778233275	16.0983060286577	16.0983060286577	13.9010859031649	9.68632169778156	9.68632169778156	7.44859786128221	7.44859786128221	5.51270201452547	5.51270201452547	3.82384529401441	3.82384529401441	-3.16	6457903.89575851	19.1692525983907	7.34552773189834	3.50078451968302	166.184729947951	19.473446504333	11.3806723327429	0	11.335970121252	0	5.96930528795185	9.58907436814364	9.18495223174664	0	0	6.07602010683388	37.9741346892998	43.8039342388761	11.2040869922998	19.0860168106592	28.466796224068	0	9.46700937864183	0	25.8072212746906	31.0789353545008	52.0856178309193	0	0	10.328700122751	10.0778013223584	0	0	52.6290474144362	4.79453718407182	5.8172208410459	36.1652099504594	35.2761551062759	0	10.9029249320811	0	82.85	17.2153165208983	23.880553994731	0	22.8986962646613	37.3831126159501	18.9080103143136	12.272863678447	28.5331337536279	4.89990973085048	0	0	16.6995071493295	0	39.5729394210086	9.41835590766056	-0.094347876565658	-1.93025528873001	2.9162722605056	6.38080425153116	3.70339084192698	0	0.380952380952381	29	1	7	1	1	2	1	1	2	5	1	8	4	1	1	2	4	2.3984	107.0033	4.02733440773389
CHEMBL4167047	C/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1OC	12.0717956861094	-0.206604053530911	12.0717956861094	0.206604053530911	0.692126690109687	374.444	352.268	374.174275944	142	0	0.247630234755463	-0.494495660724047	0.494495660724047	0.247630234755463	1.25	2.10714285714286	2.92857142857143	16.4664691199041	10.0109477986092	2.21552773271987	-2.30697107150032	2.37981843440646	-2.25173523943664	6.0336412034258	-0.111470043677851	1.85148999284138	1061.58615062531	19.5098609216914	15.9756101336939	15.9756101336939	13.7070398980568	9.32851225271873	9.32851225271873	6.64007092651979	6.64007092651979	4.87738278901976	4.87738278901976	3.63134212724624	3.63134212724624	-3.41	3298319.28472076	17.9767429944584	7.68049833284217	3.28807812390854	163.418323732011	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	43.5375861809967	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	19.7653804455426	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	18.9080103143136	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	36.1071873616807	17.3268578732144	26.4368749225666	18.1991012053848	38.3837565821361	4.73686295380005	5.4612429611167	0	23.3030771014533	3.75009385235576	3.85470821841899	1.19189874419312	12.1324866362727	6.87411551735749	2.68687532237704	1.57883497978826	0.227272727272727	28	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	4.2373	111.3027	5.12378215940836
CHEMBL4175846	C/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.3683872393973	-0.207324480590624	12.3683872393973	0.041575591082265	0.605003476139932	430.508	404.3	430.200490692	164	0	0.247630238270302	-0.485667738542677	0.485667738542677	0.247630238270302	1.28125	2.1875	3.03125	16.5455567314269	10.0108230093366	2.23594695156623	-2.30778750135169	2.38712419913253	-2.25268832768984	6.03394083033821	-0.111477742167126	1.60403592959756	1171.06080411415	21.9156383156272	18.082529036907	18.082529036907	15.7246779882618	11.0498130727677	11.0498130727677	8.03939647113911	8.03939647113911	5.8390108147799	5.8390108147799	4.34536047073465	4.34536047073465	-3.45	39115755.1157896	20.4525438826242	8.9621309103663	4.03367536092245	186.620864151178	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	43.5375861809967	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	32.290168456217	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	25.3288319372396	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	42.5280089846067	17.3268578732144	12.4033401815984	19.0564713366138	44.4501236505977	9.4737259076001	11.6495964393471	0	23.7652527124384	3.83159564751827	3.86096133746071	1.21765670169711	12.2469170930583	7.68484232795033	3.9098444071964	0	0.32	32	1	7	0	2	2	2	1	3	6	1	7	5	0	1	1	5	4.3964	124.6027	5.02918838912748
CHEMBL4162317	C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC	12.0263411406548	-0.208270720197578	12.0263411406548	0.208270720197578	0.716040980230986	360.417	340.257	360.15862588	136	0	0.247630234755463	-0.494495660724047	0.494495660724047	0.247630234755463	1.25925925925926	2.11111111111111	2.92592592592593	16.4664681288394	10.1366244824308	2.23106513374779	-2.20391419854791	2.38550780647178	-2.15521771535479	6.0341598418169	-0.111469869152835	1.83927885909833	1045.53109617681	18.8027541405049	15.2685033525073	15.2685033525073	13.2070398980568	8.82851225271873	8.82851225271873	6.28651753592652	6.28651753592652	4.65429560958969	4.65429560958969	3.4359757032186	3.4359757032186	-3.41	2407866.42198223	17.0264351289574	7.07085544062567	3.09909990042547	157.053381617614	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	37.1167645580707	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	13.3445588226166	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	12.4871886913876	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	35.3737520134382	11.6394715985309	26.4368749225666	18.1991012053848	38.3837565821361	4.73686295380005	5.4412429611167	0	23.1612683893321	3.73311854371378	3.82786935787477	1.18150779769106	12.0466922768623	5.70847747882696	2.65845377953242	1.5747027483833	0.190476190476191	27	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	3.8472	106.6857	5.09044397075883
CHEMBL4165267	C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.3229326939428	-0.208991147257291	12.3229326939428	0.040198180613946	0.633673133505521	416.481	392.289	416.184840628	158	0	0.247630238270302	-0.485667738542677	0.485667738542677	0.247630238270302	1.29032258064516	2.19354838709677	3.03225806451613	16.5455547669648	10.1327860313109	2.24587120021958	-2.2138882655889	2.39211337552218	-2.18351420447338	6.0344598326515	-0.111477568579661	1.59370341819274	1154.76961774501	21.2085315344407	17.3754222557205	17.3754222557205	15.2246779882618	10.5498130727677	10.5498130727677	7.68584308054583	7.68584308054583	5.61592363534984	5.61592363534984	4.14999404670702	4.14999404670702	-3.45	25320438.718224	19.5097599965843	8.35352105802842	3.8403873026692	180.255922036782	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	37.1167645580707	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	25.8693468332909	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	18.9080103143136	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	41.7945736363643	11.6394715985309	12.4033401815984	25.1228384050754	38.3837565821361	9.4737259076001	11.6177621198205	0	23.6234440003172	3.81462033887629	3.83412247691649	1.20726575519505	12.1611227336479	6.52690637754147	3.88142286435178	0	0.291666666666667	31	1	7	0	2	2	2	1	3	6	1	7	5	0	1	1	5	4.0063	119.9857	5.28232949699774
CHEMBL4466323	C/C=C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	14.9900237553436	-1.31013821859969	14.9900237553436	0.079610944403027	0.588378975483199	425.46	401.268	425.175084468	162	0	0.340723078679381	-0.477497022833902	0.477497022833902	0.340723078679381	1.12903225806452	1.83870967741935	2.45161290322581	19.142217835548	10.0881215652337	2.28419392034142	-2.35593974816728	2.37822357156247	-2.48192675629414	5.93446066770534	-0.125824807657924	1.63691220915213	1155.60125563215	22.1205913857006	17.2530065670369	17.2530065670369	14.9010859031649	10.3529883644482	10.3529883644482	7.83349804074196	7.83349804074196	5.74582159356473	5.74582159356473	3.93025183804422	3.93025183804422	-3.42	17265009.0702213	20.8367150631715	8.37157968062557	4.10060197080048	178.22501114456	19.473446504333	11.3806723327429	0	11.335970121252	0	5.96930528795185	9.58907436814364	9.18495223174664	0	0	18.2280603205016	31.8981145824659	49.87995434571	11.2040869922998	19.0860168106592	28.466796224068	0	9.46700937864183	0	25.8072212746906	31.0789353545008	64.2376580445871	0	0	10.328700122751	10.0778013223584	0	0	52.6290474144362	4.79453718407182	5.8172208410459	36.1652099504594	47.4281953199436	0	10.9029249320811	0	82.85	17.2153165208983	23.880553994731	0	22.8986962646613	37.3831126159501	18.9080103143136	12.272863678447	27.6854166607712	17.899667037375	0	0	16.776676774576	0	39.8883557352739	9.44086935026285	-0.110688958806621	-1.96037300294487	2.90990793699842	9.99609141433436	3.72582741697259	0	0.347826086956522	31	1	7	1	1	2	1	1	2	5	1	8	5	1	1	2	4	2.9546	116.1433	4.93181413825384
CHEMBL2035187	C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1	6.16456657116327	0.449631101088533	6.16456657116327	0.449631101088533	0.538135094361724	472.589	440.333	472.247440884	182	0	0.227219755199069	-0.491879549630739	0.491879549630739	0.227219755199069	0.942857142857143	1.8	2.68571428571428	16.4890350348447	10.0880690146354	2.12570224785017	-2.17298735293327	2.26488391504336	-2.24785268782984	5.63110811208786	0.137884834890562	1.3667103222346	1144.55124067301	23.7106852455538	19.9883064308428	19.9883064308428	17.3316324759439	12.3135486393879	12.3135486393879	8.81223810569193	8.81223810569193	6.17983069219374	6.17983069219374	4.34880417515673	4.34880417515673	-3.26	189231977.808012	23.4804033169984	11.929464858965	6.66107219119774	206.313259069367	19.5273774654065	12.3563937977968	0	5.94833928098649	0	0	4.89990973085048	9.96795704189442	0	0	30.3511414190526	61.8264428916822	29.5558892356032	32.1214558529001	14.2105888614001	11.6357255556701	0	14.8678667727449	0	26.0554071748779	44.7717037152828	78.0067233163677	0	17.0068913198294	10.0536515578064	11.6357255556701	5.74951183328391	0	54.3227818840214	22.6874898366259	0	23.968546229246	66.8798203329737	0	11.2573794865455	0	68.74	0	0	0	0	38.9827491035511	40.3659369838195	25.9311560576772	6.19684357161308	36.4175084875142	39.4661451296505	19.1945673823474	17.8932000252526	0	11.6140036973324	3.34365335872641	4.87840627457077	1.39418593054506	16.2213829847071	8.33291978033251	5.98891461519991	0	0.357142857142857	35	1	7	0	2	2	2	1	3	7	1	7	4	0	1	1	5	4.9648	136.8137	5.61798295742513
CHEMBL3604868	C1COCCN1.CC(C)OP(=S)(S)c1ccc(Oc2ccccc2)cc1	5.73967112307886	-2.23109007131659	5.73967112307886	0.068128355247313	0.56462407306449	411.529	385.321	411.109172322	142	0	0.145435207521733	-0.457383761721332	0.457383761721332	0.145435207521733	1	1.57692307692308	2.03846153846154	32.8951718960699	10.3030613172948	2.16751072407024	-2.19337767606865	2.51631031067721	-2.2969287874374	8.63753968854037	0.10910631377256	3.41999962003505E-07	680.180462767798	18.8302163569298	15.1293501694978	17.7347011324254	12.4711636777421	8.60391411660377	12.4768695704543	5.94596133462978	11.7584217231315	3.3419662073333	6.86639666808324	2.18953345242248	5.25583084419866	-0.88	634287.097651084	21.420415797978	11.074775160835	7.78488660649696	166.043828871945	19.3142616733182	16.9656264710016	0	0	0	0	0	0	0	12.248628994735	30.0059572940235	50.2456768101509	18.3940527080641	19.3177303167741	13.9974730693119	34.8266277840464	0	5.31678860400633	0	19.9514407871295	26.303276740851	54.5973036161545	0	11.4990236665678	15.3581914540453	0	11.4990236665678	17.7152317991688	32.4072431285993	21.0674662041505	0	13.8474743993812	54.5973036161545	0	0	0	39.72	5.46660280443377	0	0	6.1039663877483	0	43.1068403036577	0	0	68.4447780155357	17.5654175987414	25.8043291579506	16.4777815518616	9.98330850130754	0	4.09485649197951	-2.23109007131659	1.58038593369447	17.2961662742632	0.068128355247313	7.75824074074074	0	0.368421052631579	26	1	4	0	1	1	2	0	2	5	2	7	5	0	1	1	3	4.3747	115.7727	4.29413628771608
CHEMBL3604863	C1COCCN1.CCCCOP(=S)(S)c1ccc(OC)cc1	5.67874614197531	-2.13270203451751	5.67874614197531	0.68383629377677	0.461917593656059	363.485	337.277	363.109172322	126	0	0.145189163335184	-0.496767734971802	0.496767734971802	0.145189163335184	1.27272727272727	1.90909090909091	2.31818181818182	32.8951708341747	10.3346467192808	2.14433046127897	-2.16423370563125	2.50642638641759	-2.29692877838369	8.63749031258181	0.109106465822462	3.34583308641582E-07	441.095936041726	16.2613022561775	13.2865688979197	15.8919198608473	10.5976835398805	7.50273377631934	11.3756892301698	4.76758381303978	10.6274245806108	3.00923173127914	6.4804179797881	1.69350000720473	3.97868392415039	-0.1	79796.0981755372	19.9456621004566	11.4379417089316	7.95122985201508	143.716618894674	19.3142616733182	11.2161146377177	0	0	0	0	0	0	0	12.248628994735	25.1514149112553	30.6862898967724	18.3940527080641	26.9304434348163	13.9974730693119	34.8266277840464	0	5.31678860400633	0	19.7653804455426	40.0199562466414	24.2654682738464	0	5.74951183328391	15.3581914540453	0	5.74951183328391	17.7152317991688	40.0199562466414	21.0674662041505	0	19.7653804455426	24.2654682738464	0	0	0	39.72	5.46660280443377	0	0	0	6.60688196451292	50.1989717162258	0	7.10979754127753	24.2654682738464	24.489154798432	25.8043291579506	15.7786418913678	9.89050107079869	0	4.1344781431091	-2.13270203451751	0.820038449021584	7.62766046233308	2.12582176099447	6.64093663911846	1.6424013955521	0.6	22	1	4	0	1	1	1	0	1	5	2	7	6	0	1	1	2	2.9827	100.4477	4.10182351650232
CHEMBL3604867	C1COCCN1.COP(=S)(S)c1ccc(Oc2ccccc2)cc1	5.69221741937516	-2.15585858983511	5.69221741937516	0.767950365331318	0.623665922738424	383.475	361.299	383.077872194	130	0	0.144924496055727	-0.457383761721368	0.457383761721368	0.144924496055727	1	1.58333333333333	2.04166666666667	32.8951707484772	10.3030723728283	2.12572895730238	-2.13657726186127	2.49612586052995	-2.29692878129822	8.63743988483922	0.109106458063057	2.91666641168984E-07	637.135272602142	17.2528660877402	13.5519999003082	16.1573508632358	11.6153216300855	7.62175960829287	11.4947150621434	4.97437147514523	10.9411617246391	3.23574181887593	6.94379344454595	1.94832818973687	3.45013185169827	-0.88	299256.647453011	19.4447994411579	10.1881134806141	6.55321449726457	153.313944643151	19.3142616733182	16.9656264710016	0	0	0	0	0	0	0	12.248628994735	30.0059572940235	36.3982024107697	25.5038502493416	13.2137639290258	13.9974730693119	34.8266277840464	0	5.31678860400633	0	0	33.4130742821285	54.5973036161545	0	11.4990236665678	15.3581914540453	0	11.4990236665678	17.7152317991688	33.4130742821285	21.0674662041505	0	0	54.5973036161545	0	0	0	39.72	5.46660280443377	0	0	0	0	43.1068403036577	0	7.10979754127753	54.5973036161545	17.5654175987414	25.8043291579506	15.9303278481579	9.6688640568631	0	4.07985649197951	-2.15585858983511	1.57563337217603	17.1768136571833	0	3.83333333333333	1.58547427458638	0.294117647058824	24	1	4	0	1	1	2	0	2	5	2	7	4	0	1	1	3	3.5961	106.5607	4.13608262304214
CHEMBL3604865	C1COCCN1.S=P(S)(c1ccc(Oc2ccccc2)cc1)N1CCOCC1	5.8112748803225	-1.99704686144005	5.8112748803225	0.730309380462873	0.564302284068263	438.555	411.339	438.120071354	152	0	0.126976943501472	-0.457383771616425	0.457383771616425	0.126976943501472	0.857142857142857	1.42857142857143	1.96428571428571	32.8932513557998	10.3029990459663	2.2528713244054	-2.34057089095133	2.53265583834569	-2.34572188274849	8.64612681230265	0.075814746342996	3.20454502141708E-07	740.296157816103	19.658643481676	15.8276406205543	18.4329915834819	13.6598331738283	9.44074293321725	13.3485500153977	6.38145285766299	12.685462933401	4.36918987004329	9.28383884256598	2.83683325182877	6.19807257865432	-0.92	3050438.26594391	21.7808603123007	11.3127651648895	6.56096300589968	177.132312620646	19.5273774654065	11.4990236665678	0	0	0	0	4.6704161899213	0	0	12.248628994735	30.0059572940235	36.3982024107697	31.4835655198892	31.8179219703568	14.2105888614001	34.7504190919178	0	9.98720479392763	0	0	52.606553481702	54.5973036161545	0	11.4990236665678	15.3581914540453	0	11.4990236665678	17.6390231070402	57.2769696716233	21.2805819962387	0	0	54.5973036161545	0	0	0	42.96	5.39039411230517	0	0	0	0	69.4101170445087	0	0	54.5973036161545	9.98720479392763	38.2660739447738	18.4762034689523	10.61577763711	0	2.2535503712802	0	1.63332984035365	17.7211458067696	0	6.99443731997879	0	0.4	28	1	5	0	2	2	2	0	2	5	2	8	4	0	2	2	4	3.2819	121.9437	3.99097425791309
CHEMBL4099765	C=C(/C(C)=C/c1ccc(OC)c(F)c1)c1cc(OC)c(OC)c(OC)c1	13.8821198463818	-0.409770189526683	13.8821198463818	0.211348816753273	0.654509812840533	358.409	335.225	358.158037436	138	0	0.20279902762091	-0.49368696653619	0.49368696653619	0.20279902762091	0.884615384615385	1.46153846153846	1.92307692307692	19.1422589100618	9.97606981660933	2.14839819778746	-2.15349153176858	2.4042368090643	-1.96930445597827	5.83829948394838	0.324016785004968	2.39627977443696	814.894988674213	19.2672202345721	15.682166031189	15.682166031189	12.4426206654758	7.96211004916253	7.96211004916253	5.61390216343069	5.61390216343069	4.04822033977685	4.04822033977685	2.5925171505467	2.5925171505467	-2.95	551963.208617544	19.3757247332091	8.42710803625143	3.99044734927927	153.013486611716	18.9474518152002	0	23.0657563408976	5.74951183328391	0	0	0	4.39041504767482	0	0	18.721322858894	53.4623175170696	0	28.4391901651101	23.337866862875	11.6491246369032	0	0	0	6.92373719969062	28.4391901651101	59.4279993804157	0	22.9980473331356	18.9474518152002	4.39041504767482	22.9980473331356	0	28.4391901651101	0	5.8172208410459	18.0506401830846	42.4838755559758	0	11.6491246369032	0	36.92	5.8172208410459	4.39041504767482	0	5.74951183328391	17.2485354998517	22.2731120435325	13.1761646097391	33.4621267607558	25.1324914434477	6.5789356835985	18.9474518152002	34.919654132287	0	0	0	3.18142996241707	1.4154600798278	8.45892070311443	1.85519628684807	6.05520801839254	6.11413081711304	0.238095238095238	26	0	4	0	0	0	2	0	2	4	0	5	7	0	0	0	2	4.9768	101.735	6.45099673797421
CHEMBL4091289	C=C(/C(C)=C/c1ccc(OC)c(N)c1)c1cc(OC)c(OC)c(OC)c1	5.97891358205502	0.551954268300284	5.97891358205502	0.551954268300284	0.58829248721432	355.434	330.234	355.17835828	138	0	0.20279902762091	-0.494600788374365	0.494600788374365	0.20279902762091	0.884615384615385	1.46153846153846	1.92307692307692	16.5301647798784	9.97505068657907	2.14755803590349	-2.15402893202579	2.40473498708654	-1.97010180231016	5.84245065223905	0.32401679372348	2.39627977443696	814.894988674213	19.2672202345721	15.8815518273694	15.8815518273694	12.4426206654758	8.06180294725273	8.06180294725273	5.72130633402446	5.72130633402446	4.12612778893387	4.12612778893387	2.66271332720016	2.66271332720016	-3.08	551963.208617544	19.2474571872798	8.33781439124244	3.93673870023917	154.187841905802	24.6811192923624	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	0	18.721322858894	53.4623175170696	0	34.1265764397937	18.9474518152002	17.3365109115867	0	0	0	6.92373719969062	34.1728576422723	53.6107785393698	0	22.9980473331356	24.6811192923624	5.68738627468356	22.9980473331356	0	28.4391901651101	0	0	18.0506401830846	42.4838755559758	0	11.6491246369032	0	62.94	0	0	0	0	28.6854336078192	22.2731120435325	0	28.4391901651101	43.3315926488326	6.5789356835985	24.6811192923624	21.3814277661623	0	0	0	10.2558171191177	2.38273256503859	9.41213057965764	2.01519628684807	6.19934067145377	6.35335501172185	0.238095238095238	26	2	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	4.4199	106.1894	6.34008379993015
CHEMBL4081485	C=C(/C(C)=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1	9.93051671421843	0.090229810473318	9.93051671421843	0.090229810473318	0.73808166671907	356.418	332.226	356.162373868	138	0	0.20279902762091	-0.504240214034804	0.504240214034804	0.20279902762091	0.884615384615385	1.46153846153846	1.92307692307692	16.5302840298211	9.97569605074505	2.14808825653007	-2.15370607640145	2.4054845972222	-1.96874026337503	5.83995546443455	0.32401677255202	2.39627977443696	811.285348199776	19.2672202345721	15.7514151536797	15.7514151536797	12.4426206654758	7.9967346104079	7.9967346104079	5.65120494380896	5.65120494380896	4.07527854850067	4.07527854850067	2.61689714013763	2.61689714013763	-3.08	551963.208617544	19.2474571872798	8.33781439124244	3.93673870023917	153.642184960986	24.0539792100409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	18.721322858894	53.4623175170696	0	28.4391901651101	24.0539792100409	11.6491246369032	0	0	0	6.92373719969062	28.4391901651101	53.6107785393698	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	33.5457175599508	0	0	18.0506401830846	42.4838755559758	0	11.6491246369032	0	57.15	0	5.10652739484071	0	5.74951183328391	22.9980473331356	22.2731120435325	7.10979754127753	33.4621267607558	31.1988585119093	6.5789356835985	18.9474518152002	21.2094810260338	0	0	9.93051671421843	3.43405184450323	2.19421122766985	8.93552564138603	1.93519628684807	6.12727434492316	6.23374291441745	0.238095238095238	26	1	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	4.5433	103.4418	7.21467016498923
CHEMBL4099025	C=C(/C(C)=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1	5.41361980014796	0.567904681523424	5.41361980014796	0.567904681523424	0.676084118781068	340.419	316.227	340.167459248	132	0	0.20279902762091	-0.496767824195351	0.496767824195351	0.20279902762091	0.84	1.4	1.84	16.5301489503784	9.97670635201435	2.14611049823683	-2.15316524253265	2.40370647330821	-1.96860322209668	5.83804458904971	0.324016788164202	2.36079785213281	747.978213162708	18.396976746569	15.3815518273694	15.3815518273694	12.0319370629529	7.85646114599125	7.85646114599125	5.49307845574996	5.49307845574996	3.98817182720626	3.98817182720626	2.52023926484671	2.52023926484671	-2.88	386837.502572065	18.4585376132949	8.2870277555059	4.15252432698497	148.847951208789	18.9474518152002	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	0	24.7876899273556	53.4623175170696	0	28.4391901651101	18.9474518152002	11.6491246369032	0	0	0	6.92373719969062	28.4391901651101	59.6771456078314	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	28.4391901651101	0	0	18.0506401830846	48.5502426244374	0	11.6491246369032	0	36.92	0	0	0	0	17.2485354998517	28.0226238768164	0	28.4391901651101	43.3219396104603	12.6549557904324	18.9474518152002	21.3779559265541	0	0	0	3.91496690497187	2.61304511817943	11.6689730934717	2.07436295351474	6.23972001763668	6.44430931900483	0.238095238095238	25	0	4	0	0	0	2	0	2	4	0	4	7	0	0	0	2	4.8377	101.777	6.31247103878537
CHEMBL4083996	C=C(/C=C/c1ccc(OC)c(N)c1)c1cc(OC)c(OC)c(OC)c1	5.92883799626515	0.54949773012946	5.92883799626515	0.54949773012946	0.608389428698304	341.407	318.223	341.162708216	132	0	0.202799024789408	-0.494600788384938	0.494600788384938	0.202799024789408	0.88	1.48	1.96	16.5301606219295	10.0405251635866	2.13273612940574	-2.13861092503805	2.39492642066815	-1.96048744072159	5.79886566926365	0.324022568884033	2.29674153200659	771.273429641151	18.396976746569	14.958902096559	14.958902096559	12.0319370629529	7.64513628058606	7.64513628058606	5.27397441540087	5.27397441540087	3.76624420572335	3.76624420572335	2.41602275850602	2.41602275850602	-3.08	373516.867025505	18.2614258259246	8.14731641132908	4.06522434508294	147.822899791406	24.6811192923624	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	0	24.7973429657279	40.9654757873097	0	34.1265764397937	18.9474518152002	17.3365109115867	0	0	0	0	34.1728576422723	54.1136941161344	0	22.9980473331356	24.6811192923624	5.68738627468356	22.9980473331356	0	28.4391901651101	0	0	11.126902983394	42.9867911327404	0	11.6491246369032	0	62.94	0	0	0	0	28.6854336078192	16.7000075134633	0	28.4391901651101	42.4838755559758	6.5789356835985	24.6811192923624	21.241204315671	0	0	0	9.1332972778479	2.3696713405488	9.31546391299097	3.83656438964475	4.10779919375158	6.32933290287832	0.2	25	2	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	4.0298	101.5724	6.2518119729938
CHEMBL4073627	C=C(/C=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1	9.83962480189794	0.086155736399244	9.83962480189794	0.086155736399244	0.766054364476903	342.391	320.215	342.146723804	132	0	0.202799024789408	-0.504240214910589	0.504240214910589	0.202799024789408	0.88	1.48	1.96	16.5302797366345	10.0414411553617	2.13309701392559	-2.13846533796661	2.39545934267	-1.95987758256509	5.7956881573303	0.324022544689103	2.29674153200659	767.663789166714	18.396976746569	14.8287654228693	14.8287654228693	12.0319370629529	7.58006794374123	7.58006794374123	5.20387302518537	5.20387302518537	3.71539496529015	3.71539496529015	2.37020657144349	2.37020657144349	-3.08	373516.867025505	18.2614258259246	8.14731641132908	4.06522434508294	147.277242846589	24.0539792100409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	24.7973429657279	40.9654757873097	0	28.4391901651101	24.0539792100409	11.6491246369032	0	0	0	0	28.4391901651101	54.1136941161344	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	33.5457175599508	0	0	11.126902983394	42.9867911327404	0	11.6491246369032	0	57.15	0	5.10652739484071	0	5.74951183328391	22.9980473331356	16.7000075134633	7.10979754127753	33.4621267607558	30.3511414190526	6.5789356835985	18.9474518152002	21.0692575755425	0	0	9.83962480189794	2.42123721865289	2.17707592910598	8.83885897471937	3.70100883408919	4.07654919375158	6.20972080557391	0.2	25	1	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	4.1532	98.8248	6.37365963262496
CHEMBL4170663	C=C(C)C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC	12.1133781776919	-0.252252201679059	12.1133781776919	0.252252201679059	0.716040980230986	360.417	340.257	360.15862588	136	0	0.250300177766202	-0.494495659601397	0.494495659601397	0.250300177766202	1.25925925925926	2.07407407407407	2.85185185185185	16.4664708430298	10.1335397048678	2.23242442611407	-2.20493797485665	2.38623853682485	-2.15938540580193	6.05704636691731	-0.112325143856338	1.8520410292361	1061.23100509777	18.9658908473214	15.3209095953146	15.3209095953146	13.079718698119	8.73270690619423	8.73270690619423	6.53172099693723	6.53172099693723	4.71420464811	4.71420464811	3.33921182863211	3.33921182863211	-3.41	2166113.34180004	17.0264351289574	6.7181626185961	2.99053945317305	157.053381617614	14.9535612886569	17.8946946858835	0	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	24.7780368889833	31.0407444512369	29.2578384935918	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	13.3445588226166	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	12.4871886913876	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	17.0100026380367	35.3737520134382	5.563451491697	20.3608548157327	18.1991012053848	44.9626922657346	4.73686295380005	5.43726880200861	0	23.2315847473567	3.70616228898967	4.2089486482533	1.11070994768686	12.0041862069711	2.52902744353276	6.20623144572921	1.56588046947174	0.190476190476191	27	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	3.8472	106.6857	5.31605286924849
CHEMBL4163401	C=C(C)C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.4099697309798	-0.252972628738772	12.4099697309798	0.05120667351728	0.633673133505521	416.481	392.289	416.184840628	158	0	0.25030018128113	-0.485667737419713	0.485667737419713	0.25030018128113	1.29032258064516	2.16129032258064	2.96774193548387	16.5455570159426	10.1295435575758	2.24776240703649	-2.2153654132302	2.39291277805783	-2.19015362818903	6.05729660481737	-0.112332790813156	1.60255483190201	1170.6981944632	21.3716682412572	17.4278284985278	17.4278284985278	15.097356788324	10.4540077262432	10.4540077262432	7.93104654155655	7.93104654155655	5.67583267387014	5.67583267387014	4.05323017212053	4.05323017212053	-3.45	22776841.2366132	19.5097599965843	7.99847080106281	3.72410679220188	180.255922036782	19.6904242424569	23.9986610736318	0	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	24.7780368889833	31.0407444512369	35.6786601165178	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	25.8693468332909	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	18.9080103143136	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	30.2237665670626	41.7945736363643	5.563451491697	13.2510572744552	18.1991012053848	44.9626922657346	9.4737259076001	11.610506492835	0	23.6937603583419	3.78766408415218	4.21343941111798	1.13646790519085	12.1186166637567	3.29849055531522	7.47438786262352	0	0.291666666666667	31	1	7	0	2	2	2	1	3	6	1	7	5	0	1	1	5	4.0063	119.9857	5.30891850787703
CHEMBL2023532	C=C(C)C(O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	12.4634379936919	-0.754136826133233	12.4634379936919	0.030747255807231	0.559998833584193	384.384	364.224	384.12090298	146	0	0.203372442424627	-0.50406289880413	0.50406289880413	0.203372442424627	1.21428571428571	1.89285714285714	2.5	16.491028658128	10.0992249323501	2.18157040922018	-2.12245565259049	2.4092136467036	-2.17480880408389	5.89014482472966	0.135562094410083	1.9362608629332	1080.58978851061	20.4219207729514	15.4302993950558	15.4302993950558	13.3117695056879	8.44950119554257	8.44950119554257	6.32311709211898	6.32311709211898	4.24690871197295	4.24690871197295	2.64755186752747	2.64755186752747	-3.45	1619978.74485366	19.3154250055859	7.65580791169941	3.65192748123215	160.246342151146	29.2104590291756	35.1898519605266	16.9278140584683	5.74951183328391	0	0	4.79453718407182	0	0	0	6.5789356835985	36.7623100036063	17.6961856286202	7.10979754127753	29.2104590291756	10.969244356107	0	0	0	13.0277035874389	13.7166795057905	58.7735702004098	0	34.3217462437071	14.9025162995006	0	22.9980473331356	0	35.1402280780609	0	0	6.92373719969062	57.7619307455626	0	22.2929432666785	0	109.36	17.2822686129328	20.1141193685939	0	34.8353974060622	16.8860678550502	0	19.2425316782008	31.1892054735371	0	6.5789356835985	13.8908768446534	16.0827808625465	0	12.4634379936919	29.7273261165211	0.763385376756815	-0.209782886658301	9.19585731404264	-0.754136826133233	5.45773606096888	1.27339598826369	0.190476190476191	28	3	7	0	0	0	2	1	3	7	3	7	6	0	0	0	3	3.1956	104.1174	4.75696195131371
CHEMBL479500	C=C(C)C(O)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c1O	12.6307919186193	-0.980846939697534	12.6307919186193	0.012889739229026	0.33872468098362	370.401	348.225	370.141638424	142	0	0.192852210893435	-0.507966250779788	0.507966250779788	0.192852210893435	1.22222222222222	1.85185185185185	2.40740740740741	16.4672630106272	9.96113901157186	2.23592183328556	-2.16552194415371	2.39152856787968	-2.12371118452033	6.10584448490481	0.103692870247331	2.4225888156565	880.535112417263	20.1374637225752	15.1383666788177	15.1383666788177	12.7392898606164	8.20894714692855	8.20894714692855	6.15550400014718	6.15550400014718	4.0989330557276	4.0989330557276	2.48096571121025	2.48096571121025	-3.25	716047.633836407	20.0667023773084	8.42069294342022	4.67988742572188	156.845772629097	25.1629725331629	28.5614988248326	5.78324494636494	0	0	0	4.79453718407182	0	0	0	30.3607944574249	30.6959429351447	18.0506401830846	13.2137639290258	29.9575097172347	11.8592650531988	0	0	0	19.4485252103649	7.10979754127753	65.2502501379007	0	22.9980473331356	4.73686295380005	0	22.9980473331356	0	39.4231184547536	6.42082162292601	0	28.4086288588534	48.5598956628097	0	6.07602010683388	0	107.22	17.6367231673972	25.2206467634346	0	34.7962601061717	11.1365560217663	0	37.4609389603301	19.0564713366138	0	6.5789356835985	4.73686295380005	5.11550081702409	0	12.6307919186193	39.9681734137119	1.058296805841	-1.15678942166406	7.44931186497003	1.69458196649661	5.2569088147364	1.3165571535981	0.190476190476191	27	4	6	0	0	0	2	0	2	6	4	6	7	0	0	0	2	3.1876	102.3197	4.42159002966876
CHEMBL4519502	C=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(C)cc2)c1O	12.3804524124465	-0.911803206162042	12.3804524124465	0.018059115557763	0.42542630115215	338.403	316.227	338.151809184	130	0	0.189085817181064	-0.507528889231001	0.507528889231001	0.189085817181064	1.16	1.8	2.4	16.2747643587589	9.97031453398936	2.18705307746644	-2.14123337957576	2.3252862503863	-2.11810769972379	6.0853917652959	0.103999170618697	2.2745134765022	816.534848249076	18.5601134533856	14.3602550620435	14.3602550620435	11.7906014556327	7.95630124681611	7.95630124681611	6.13395136487732	6.13395136487732	3.99431431070762	3.99431431070762	2.33257329123975	2.33257329123975	-2.85	288506.728168181	18.488108588462	7.8143598615917	4.58045108064176	146.937993647394	15.3195821845221	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.0569800860451	37.6196801348353	11.984273114623	11.6674178794453	20.1141193685939	11.8592650531988	0	0	0	26.3722624100556	0	76.8800686980593	0	11.4990236665678	0	0	11.4990236665678	0	27.2067935186354	6.42082162292601	6.92373719969062	33.9720803505504	54.6262627312713	0	6.07602010683388	0	77.76	6.1039663877483	20.1141193685939	0	34.8299932192527	5.57310453006927	11.126902983394	18.2087542437571	12.9997573065245	31.1892054735371	6.5789356835985	0	0	0	12.3804524124465	30.1928592404526	2.70877085735266	-0.875129545645419	10.3786977165456	2.10407354583709	7.27694243967769	0	0.190476190476191	25	3	4	0	0	0	2	0	2	4	3	4	6	0	0	0	2	3.78182	98.8399	4.77728352885242
CHEMBL4524215	C=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O	12.3543893123093	-0.924294987884593	12.3543893123093	0.032719609384923	0.41200279814461	358.821	339.669	358.097186768	130	0	0.189085817221361	-0.507528889231001	0.507528889231001	0.189085817221361	1.2	1.84	2.44	35.4956916103813	9.97061687638946	2.18711611353705	-2.14121099517012	2.32555191391085	-2.11810464738217	6.30135275470847	0.103999291523473	2.2745134765022	822.334952229682	18.5601134533856	13.7382195350527	14.4941484810712	11.7906014556327	7.64528348332073	8.02324795632995	5.77481898592369	6.21125476639567	3.78696913504403	4.03894545038352	2.22890070340796	2.3548888610777	-2.56	288506.728168181	18.7740167037473	8.01039674000138	4.7182158882545	150.876317759879	15.3195821845221	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	41.9617343476574	42.8286770720679	17.0069064283643	11.6674178794453	20.1141193685939	23.4602049434313	0	0	0	19.4485252103649	0	76.3392505201036	0	11.4990236665678	0	0	11.4990236665678	11.6009398902325	27.2067935186354	6.42082162292601	0	28.4086288588534	54.6262627312713	5.02263331374133	6.07602010683388	0	77.76	11.8872113341132	20.1141193685939	0	29.0467482728878	10.5957378438106	5.563451491697	18.2087542437571	37.265225580371	0	6.5789356835985	11.6009398902325	0	5.81257534296986	12.3543893123093	30.7497114859817	1.44470515909745	-0.943887261694801	9.60711471481112	1.97519539475198	5.27797362955122	0	0.15	25	3	4	0	0	0	2	0	2	4	3	5	6	0	0	0	2	4.1268	99.1129	5.29242982390206
CHEMBL4513627	C=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(F)cc2)c1O	12.8722079099686	-0.947306164741924	12.8722079099686	7.12815990597804E-05	0.425663920209713	342.366	323.214	342.126737308	130	0	0.189085817271177	-0.507528889231001	0.507528889231001	0.189085817271177	1.2	1.84	2.44	19.1421439289678	9.97058679971175	2.18717313753284	-2.14119600069116	2.32526961165297	-2.11810915436799	6.08534661670629	0.103998789110206	2.2745134765022	822.334952229682	18.5601134533856	13.7382195350527	13.7382195350527	11.7906014556327	7.64528348332073	7.64528348332073	5.77481898592369	5.77481898592369	3.78696913504403	3.78696913504403	2.22890070340796	2.22890070340796	-2.92	288506.728168181	18.4191113420579	7.76724531347552	4.54743476286326	144.738586935923	15.3195821845221	17.3162445076137	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	30.3607944574249	42.8286770720679	11.984273114623	11.6674178794453	24.5045344162688	11.8592650531988	0	0	0	19.4485252103649	0	77.1338380474082	0	11.4990236665678	0	4.39041504767482	11.4990236665678	0	27.2067935186354	6.42082162292601	5.8172208410459	28.4086288588534	54.6262627312713	0	6.07602010683388	0	77.76	11.8872113341132	24.5045344162688	0	34.8639691139337	11.1365560217663	0	48.5502426244374	6.92373719969062	0	6.5789356835985	0	12.8722079099686	0	12.3063783383724	30.0771572601152	1.1891577821696	-1.44520623296056	8.1857776063528	1.73778827433204	5.24340572831665	0	0.15	25	3	4	0	0	0	2	0	2	4	3	5	6	0	0	0	2	3.6125	94.0609	4.94309514866353
CHEMBL3815138	C=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O	12.3135156840514	-0.910173247801315	12.3135156840514	0.01734171427218	0.431803916551432	324.376	304.216	324.13615912	124	0	0.189085817171329	-0.507528889231001	0.507528889231001	0.189085817171329	1.16666666666667	1.83333333333333	2.45833333333333	16.2747614770125	9.97063175443131	2.18682733143461	-2.14117529431087	2.32506000238819	-2.11810191669914	6.08532448233111	0.103999343807465	2.28714275578129	775.725899918418	17.6898699653825	13.4376053312331	13.4376053312331	11.3967546055153	7.54561764429315	7.54561764429315	5.63395136487732	5.63395136487732	3.71653653292985	3.71653653292985	2.21915929766601	2.21915929766601	-2.85	203001.895211106	17.5030209071129	7.61546637844634	4.11584019612161	140.573051532997	15.3195821845221	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.5598956628097	30.6959429351447	11.984273114623	11.6674178794453	20.1141193685939	11.8592650531988	0	0	0	19.4485252103649	0	77.3829842748239	0	11.4990236665678	0	0	11.4990236665678	0	27.2067935186354	6.42082162292601	0	28.4086288588534	60.6926297997329	0	6.07602010683388	0	77.76	6.1039663877483	20.1141193685939	0	34.8299932192527	5.57310453006927	5.563451491697	18.2087542437571	12.9997573065245	30.331835342308	6.5789356835985	0	0	0	12.3135156840514	30.1081040521584	1.57398755229289	-0.87794583252646	12.0096169744716	2.08382831289081	5.28889325666132	0	0.15	24	3	4	0	0	0	2	0	2	4	3	4	6	0	0	0	2	3.4734	94.1029	4.75696195131371
CHEMBL4450220	C=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1OC	12.5524045729403	-0.828691766319834	12.5524045729403	0.027093550255527	0.457999760942083	338.403	316.227	338.151809184	130	0	0.18909392089167	-0.507528757565633	0.507528757565633	0.18909392089167	1.24	1.92	2.52	16.4672520784915	9.96902126435226	2.19967868470464	-2.16561119528439	2.33467839360617	-2.13064138262051	6.0865457195935	0.103959894112744	2.35519507714663	791.043390428602	18.396976746569	14.398640026197	14.398640026197	11.9347594079761	7.93438328223897	7.93438328223897	5.8185928575912	5.8185928575912	3.89840703670934	3.89840703670934	2.43530090647988	2.43530090647988	-2.85	346312.63606935	18.488108588462	8.30803883913131	4.58045108064176	147.257305124705	14.9499177434815	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.5598956628097	30.6959429351447	11.984273114623	18.7772154207228	19.7444549275533	11.8592650531988	0	0	0	19.4485252103649	7.10979754127753	77.3829842748239	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	29.2100636650722	6.42082162292601	0	28.4086288588534	60.6926297997329	0	6.07602010683388	0	66.76	6.1039663877483	15.0075919737532	0	23.7030902358588	16.7000075134633	5.563451491697	25.3185517850346	12.9997573065245	30.331835342308	6.5789356835985	4.73686295380005	5.35561555177627	0	12.5524045729403	20.1578732005585	2.19633023936772	-0.004149536230164	12.4307203695334	2.47100423881674	5.40655907298785	1.43364229024943	0.190476190476191	25	2	4	0	0	0	2	0	2	4	2	4	7	0	0	0	2	3.7764	98.9901	4.86966623150499
CHEMBL4474302	C=C(C)C(O)Cc1c(OC(C)=O)ccc(C(=O)/C=C/c2ccccc2)c1O	12.5095978206097	-0.948684207740846	12.5095978206097	0.034425047605513	0.256655346955543	366.413	344.237	366.146723804	140	0	0.307535957402416	-0.506746432395824	0.506746432395824	0.307535957402416	1.14814814814815	1.81481481481482	2.40740740740741	16.5355487170304	9.96913549110871	2.20758318077682	-2.16261963315616	2.33675305866319	-2.14129995139156	6.08604120066045	-0.131474963670593	2.38782396165674	881.076192219813	19.9743270157587	15.3068883166609	15.3068883166609	12.7906014556327	8.43438328223897	8.43438328223897	6.20660542035563	6.20660542035563	3.95196883512831	3.95196883512831	2.45778854759229	2.45778854759229	-3.18	765361.688280018	20.1358275441357	8.96122948215505	5.39490454049745	157.783769339145	14.9499177434815	11.4990236665678	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	48.5598956628097	30.6959429351447	18.9080103143136	11.6674178794453	24.5389921116251	17.8285703411507	0	0	0	26.3722624100556	0	77.3829842748239	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	28.0695714117465	11.2153588069978	0	35.332366058544	60.6926297997329	0	6.07602010683388	0	83.83	17.8565166220651	19.8021291578251	0	29.0467482728878	5.57310453006927	5.563451491697	25.1324914434477	12.9997573065245	30.331835342308	6.5789356835985	4.73686295380005	5.10183685550794	0	23.8220895930376	20.6883973422885	1.57438742428638	-1.19355716517832	12.1055913671194	2.01591209239027	6.55200915721499	0	0.181818181818182	27	2	5	0	0	0	2	0	2	5	2	5	7	0	0	0	2	3.6931	103.7471	4.6903698325741
CHEMBL4435262	C=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccccc2)c1O	12.4426610922147	-0.828691766319833	12.4426610922147	0.11890828572782	0.457999760942083	338.403	316.227	338.151809184	130	0	0.189085819153367	-0.506746857734986	0.506746857734986	0.189085819153367	1.24	1.92	2.52	16.4664814465293	9.96959698658442	2.19467312946461	-2.16016429525374	2.33236917058113	-2.12672418659023	6.08547867523274	0.103994742193187	2.33121494411692	791.043390428602	18.396976746569	14.398640026197	14.398640026197	11.9347594079761	7.93438328223897	7.93438328223897	5.8170858691744	5.8170858691744	3.91819669725254	3.91819669725254	2.3985629524862	2.3985629524862	-2.85	348645.066528011	18.488108588462	8.30803883913131	4.58045108064176	147.257305124705	14.9499177434815	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.5598956628097	30.6959429351447	11.984273114623	18.7772154207228	19.7444549275533	11.8592650531988	0	0	0	19.4485252103649	7.10979754127753	77.3829842748239	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	29.2100636650722	6.42082162292601	0	28.4086288588534	60.6926297997329	0	6.07602010683388	0	66.76	6.1039663877483	15.0075919737532	0	23.5170298942718	16.8860678550502	5.563451491697	19.252184716573	19.0661243749861	30.331835342308	6.5789356835985	4.73686295380005	5.24072574439683	0	12.4426610922147	20.5642358721448	2.01184532503162	-0.084424479540821	12.5523281774101	2.39164270253556	5.40655907298785	1.47442649281935	0.190476190476191	25	2	4	0	0	0	2	0	2	4	2	4	7	0	0	0	2	3.7764	98.9901	4.77989191195995
CHEMBL2419873	C=C(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4=C(C[C@]35O[C@@H]5C[C@]12C)C(=O)C=CC4(C)C	12.9929554574638	-0.296028602697074	12.9929554574638	0.042872789072856	0.357496128024258	466.706	420.338	466.344695332	188	0	0.181124446457577	-0.392818998065515	0.392818998065515	0.181124446457577	1.20588235294118	1.91176470588235	2.58823529411765	16.6159832311725	9.47554081240662	2.76133603053186	-2.54875882574194	2.75759198789031	-2.54220998452908	6.0578431994067	-0.111799713995428	1.43352272208234	971.161509620866	24.8445705037617	22.5393665794371	22.5393665794371	15.7661455219196	13.7401377170284	13.7401377170284	13.7996573862705	13.7996573862705	11.8204184924284	11.8204184924284	9.10153558933533	9.10153558933533	-1.19	35081068.8513877	24.5020224644553	7.65401799489751	3.24814699928976	206.658850677276	9.84339034864076	5.60105081098369	5.78324494636494	0	0	0	4.79453718407182	0	0	0	65.3435880487147	86.0262921675197	17.4089166223921	12.2079327754966	14.6379275327126	5.78324494636494	0	0	39.9165955928359	111.220895344797	0	35.4502894874741	0	0	0	0	0	0	28.6987559276859	9.53140013787187	39.9165955928359	93.4119117583164	35.4502894874741	0	0	0	49.83	0	9.90106457891253	0	45.755105987197	17.7537181384842	43.2503171747686	18.4147477759213	0	6.07602010683388	61.1211161882668	4.73686295380005	6.68166910051696	0	12.9929554574638	11.2420677603571	3.70322232303375	1.79468310592025	0	11.0411729184057	20.2108960009691	0	0.774193548387097	34	1	3	4	1	5	0	0	0	3	1	3	5	2	1	3	5	6.81140000000001	137.2198	4.64781748188864
CHEMBL556137	C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@]3(C=CC(C)(C)OC3=C(C(=O)c3ccccc3)C1=O)C2=O	15.2493608276644	-1.36782513699924	15.2493608276644	0.001031798521878	0.12909781155988	568.798	520.414	568.355260016	224	0	0.199595884293675	-0.485798352812025	0.485798352812025	0.199595884293675	0.976190476190476	1.5952380952381	2.16666666666667	16.5077726952524	9.39595632452837	2.72969591904402	-2.61981425065832	2.68111869305276	-2.67251638757627	6.34773116507118	-0.170100547967491	2.07092576257773	1422.22897553061	31.2503478976975	27.0193800288741	27.0193800288741	19.4981963294885	15.2568383841478	15.2568383841478	14.3909755607139	14.3909755607139	9.94743458196166	9.94743458196166	7.23410835804897	7.23410835804897	-3.27	756771257.735841	31.6609788732916	11.0960015997461	5.11671046869619	252.242153688318	4.73686295380005	22.3483106821059	17.3497348390948	0	0	0	14.3836115522155	0	0	0	85.7056193359973	97.4762695580919	5.563451491697	5.41499046939678	19.1204745060155	17.3497348390948	0	0	28.0807835005131	93.5979720999033	0	94.8298859368724	0	0	0	0	0	0	22.9507856500785	14.3259373219437	28.0807835005131	98.3549099646885	89.2664344451753	0	0	0	60.44	21.846022219174	4.79453718407182	9.58907436814364	40.517816333143	24.825916360475	11.9939261529953	11.1462090601385	24.2654682738464	38.9896188812012	60.27339909541	4.73686295380005	6.62406926081574	0	44.6862430543843	0	-0.254327980094418	-0.751342631960191	8.89708333081266	10.4235311983558	22.5414104343528	0	0.5	42	0	4	2	1	3	1	0	1	4	0	4	9	1	0	1	4	8.9541	169.8875	4.73992861201493
CHEMBL4227436	C=C(C)[C@@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C(O)=C(C(=O)c1ccccc1)C2=O	15.1690367535903	-1.44814921107332	15.1690367535903	0.079292275552197	0.124439725300385	570.814	520.414	570.37091008	226	0	0.199573888114585	-0.510304328108777	0.510304328108777	0.199573888114585	0.952380952380952	1.52380952380952	2.04761904761905	16.2652838221754	9.39313254055792	2.71868446322179	-2.6057062735077	2.66943629188536	-2.66337194539959	6.34406994821567	-0.170571167683103	2.43298790695951	1371.02374302657	31.6205913857006	27.1881018459071	27.1881018459071	19.5231403558708	15.2119901045629	15.2119901045629	13.9545290610826	13.9545290610826	9.83301470228549	9.83301470228549	7.02288951998726	7.02288951998726	-3.27	616892458.6443	33.2347401254144	12.5325897935718	5.82386937140408	252.928673364536	5.10652739484071	11.3322694017254	17.3497348390948	0	0	0	14.3836115522155	0	0	0	91.2787238660665	97.821071074184	5.563451491697	10.8299809387936	19.4901389470562	17.3497348390948	0	0	28.0807835005131	94.4177429118457	0	94.3269703601077	0	0	0	0	0	0	22.4562622339355	9.58907436814364	28.0807835005131	104.775731587614	88.7635188684108	0	0	0	71.44	27.8114613009202	14.6956017629844	4.79453718407182	41.7929696862652	24.825916360475	22.2924181202771	0	30.331835342308	68.3896549040495	18.7309758972663	0	0	0	44.119669295251	12.2264576494433	0.717174148662402	-1.87489197530864	8.6136400644897	8.41880835937451	22.362475791421	0	0.5	42	1	4	2	0	2	1	0	1	4	1	4	11	1	0	1	3	9.5034	172.2603	5.18045606445813
CHEMBL480883	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12	12.7583882079852	-1.02300622220626	12.7583882079852	0.035453449126564	0.357744726550457	502.692	456.324	502.329439192	202	0	0.309445706516894	-0.481215039062209	0.481215039062209	0.309445706516894	0.888888888888889	1.52777777777778	2.05555555555556	16.3738928476525	9.32947486884894	2.71385296596831	-2.70680484180111	2.76241595490994	-2.65686119858511	5.76274749982966	-0.232801080807625	1.81831951064877	983.923553321852	27.0601134533856	23.0242048157051	23.0242048157051	16.4872116355612	13.8284523337845	13.8284523337845	14.2443944270933	14.2443944270933	12.7132980138969	12.7132980138969	10.7859280069652	10.7859280069652	-1.85	45880570.4232907	27.1919364947677	8.32630213190173	3.37441507124663	215.476912255749	15.3195821845221	0	0	0	0	17.9079158638556	14.3836115522155	0	0	0	32.9232518127396	117.972286221477	0	17.2508025617196	29.7031937367376	17.9079158638556	0	0	56.6644825777909	99.3298178044778	0	12.1520402136678	0	0	0	0	0	0	33.2274980483777	14.3836115522155	56.6644825777909	99.3298178044778	12.1520402136678	0	0	0	111.9	34.1528872720459	29.7031937367376	0	46.8403327925265	19.262464868778	37.6772126446993	0	13.8474743993812	13.8474743993812	20.4264100829797	0	0	0	37.3147793366368	30.6041601401782	-1.59323603918662	-2.0609262140794	0	6.26228149984869	16.5562746099357	0	0.833333333333333	36	3	6	4	0	4	0	0	0	3	3	6	6	4	0	4	4	6.49410000000001	137.2594	3.77211329538633
CHEMBL4073769	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/C=C/c6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.9754851804265	-0.584982063961804	13.9754851804265	0.03727662824389	0.290597726093817	568.842	516.426	568.391645524	226	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	0.904761904761905	1.61904761904762	2.28571428571429	16.3682983768811	9.31839542148703	2.71891807145784	-2.71843894610175	2.771484282111	-2.66533936595924	6.00790277316896	-0.231507966258054	1.3753713298589	1350.59747876427	30.2943179720676	26.8403314877583	26.8403314877583	19.7214873231811	16.5818151314318	16.5818151314318	16.3363328981056	16.3363328981056	14.4638435869175	14.4638435869175	12.3478735205793	12.3478735205793	-2.42	1964926646.13617	29.6428603620331	9.79559941896125	3.89798756511456	253.49380598267	5.10652739484071	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	95.3306218749306	121.682189466788	5.41499046939678	5.41499046939678	14.6956017629844	17.8285703411507	0	0	56.6644825777909	99.3298178044778	0	65.7724717914098	0	0	0	0	0	0	16.8590776291575	9.58907436814364	56.6644825777909	104.893269296175	60.2090202997128	0	6.07602010683388	0	54.37	11.3842957573486	14.6956017629844	0	27.5778679237485	29.4548691310105	68.9239506281004	5.57310453006927	0	18.1991012053848	78.4821533391671	0	0	0	26.923630387918	10.6468645233106	2.58334615132871	1.55849611491043	10.3035783007728	15.162587757218	18.5714967645414	0	0.641025641025641	42	1	3	5	0	5	1	0	1	2	1	3	4	5	0	5	6	9.5474	170.5538	5.10790539730952
CHEMBL4092841	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc(F)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.9642263620843	-0.608722267717733	13.9642263620843	0.032719946775006	0.296208340070364	560.794	511.402	560.366573648	222	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	0.926829268292683	1.60975609756098	2.24390243902439	19.142148615348	9.31832564732133	2.71910469983876	-2.71848390784826	2.77183685512566	-2.6652865914156	6.03922350632809	-0.231441396237639	1.4127459974349	1323.90313630667	29.7503478976975	25.9862451531986	25.9862451531986	19.1153341732985	16.0148143037927	16.0148143037927	16.0957546633861	16.0957546633861	14.2890890689721	14.2890890689721	12.2505010739304	12.2505010739304	-2.23	1047244570.18247	28.8693281755228	9.13438859204785	3.73361342048479	245.619060188987	5.10652739484071	5.8172208410459	5.78324494636494	0	0	5.96930528795185	9.58907436814364	4.39041504767482	0	0	58.9034603490441	139.890943710545	5.41499046939678	5.41499046939678	19.0860168106592	17.8285703411507	0	0	56.6644825777909	99.3298178044778	0	53.3712853503264	0	0	0	4.39041504767482	0	0	16.8590776291575	9.58907436814364	62.4817034188367	104.893269296175	41.9906130175835	0	6.07602010683388	0	54.37	16.7992862267454	19.0860168106592	0	33.7633432417626	23.6716241846456	74.4970551581696	12.1327341369232	12.1327341369232	6.07602010683388	48.1213588817422	0	13.6397495170488	0	26.8888713518169	10.6242706976564	1.94778926017445	0.995740546868136	6.47468525105877	10.537272311381	18.3082877306622	0	0.675675675675676	41	1	3	5	0	5	1	0	1	2	1	4	3	5	0	5	6	9.1303	161.3718	5.19382002601611
CHEMBL4100578	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc(OC)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.0697819176399	-0.591651955217733	14.0697819176399	0.015335608780549	0.288817027950592	572.83	520.414	572.386560144	228	0	0.309445706516894	-0.496767824195137	0.496767824195137	0.309445706516894	0.928571428571429	1.61904761904762	2.23809523809524	16.4653716657335	9.31832554142948	2.7191370475348	-2.71848404272033	2.77190891820583	-2.66528626812	6.03939742510435	-0.231441399085208	1.40058515559091	1337.04154504202	30.4574546788841	27.0165289706533	27.0165289706533	19.6533389757592	16.4382045029839	16.4382045029839	16.3173631787776	16.3173631787776	14.5348859351859	14.5348859351859	12.3916311403274	12.3916311403274	-2.36	1803171924.26815	29.7002092727483	9.5682674675136	3.77871709826929	252.932012129964	9.84339034864076	5.74951183328391	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	58.9034603490441	139.890943710545	5.41499046939678	12.5247880106743	19.4324647167844	17.8285703411507	0	0	56.6644825777909	99.3298178044778	7.10979754127753	47.5540645092805	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	23.968875170435	9.58907436814364	56.6644825777909	104.893269296175	41.9906130175835	0	6.07602010683388	0	63.6	16.7992862267454	14.6956017629844	0	22.1628774543517	29.4548691310105	74.6734624613843	5.57310453006927	7.10979754127753	24.2654682738464	54.1973789885761	4.73686295380005	5.36315460657844	0	27.0254299403939	10.6521873109248	2.39355842783817	2.30592413464414	8.03718525105877	10.9269397353219	18.5353932378623	1.67689402204418	0.68421052631579	42	1	4	5	0	5	1	0	1	3	1	4	4	5	0	5	6	8.9998	167.9658	5.16749108729376
CHEMBL4062478	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc(OC)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.9638799973322	-0.580054159074482	12.9638799973322	0.076168942113883	0.352776639162784	574.846	520.414	574.402210208	230	0	0.309445706516894	-0.496767824206639	0.496767824206639	0.309445706516894	0.928571428571429	1.61904761904762	2.23809523809524	16.465384616369	9.31736418192026	2.71852211172262	-2.72465688468554	2.774232116864	-2.66875740013097	5.75919689838414	-0.240271130343295	1.3963225831095	1292.41502287179	30.4574546788841	27.132844544879	27.132844544879	19.6533389757592	16.5696295166888	16.5696295166888	16.5401314084537	16.5401314084537	14.7657688981226	14.7657688981226	12.5967751429434	12.5967751429434	-2.07	1803171924.26815	29.9774909433271	9.71456345408423	3.84901661910767	253.564723782116	14.9499177434815	5.74951183328391	0	0	0	5.96930528795185	4.79453718407182	0	0	0	64.979480455878	139.229914073108	0	18.6287543984226	19.7444549275533	12.0453253947857	0	0	56.6644825777909	105.433784192226	7.10979754127753	47.5540645092805	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	29.3961240066591	4.79453718407182	56.6644825777909	104.893269296175	41.9906130175835	0	6.07602010683388	0	66.76	17.4882621450969	15.0075919737532	0	27.5778679237485	23.6716241846456	68.2526408384583	11.9939261529953	7.10979754127753	12.1327341369232	66.3301131254993	4.73686295380005	5.38070861892412	0	12.9638799973322	22.4784327138036	2.97750618853106	2.2132092365739	8.17874231833013	10.8678209058189	18.8320241056379	1.69100924838163	0.710526315789474	42	2	4	5	0	5	1	0	1	3	2	4	4	5	0	5	6	8.7916	168.9656	5.13076828026902
CHEMBL4094641	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc([N+](=O)[O-])cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.9536382099854	-0.615379679907816	12.9536382099854	0.012812539367599	0.207829396364473	589.817	538.409	589.376723732	234	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	0.953488372093023	1.62790697674419	2.23255813953488	16.6283117536689	9.31736402138847	2.71859984090607	-2.72465553419996	2.77426746992763	-2.66875747131886	5.75922744012271	-0.384442080273899	1.39164823584919	1379.51398915908	31.3276981668872	26.9883064308428	26.9883064308428	20.0260177758214	16.5460122504131	16.5460122504131	16.6156136776584	16.6156136776584	14.753873583417	14.753873583417	12.5889027208515	12.5889027208515	-2.47	2546822528.38932	30.5516684099694	9.7630444010481	4.03075564487269	256.739212160713	10.2130547896814	0	0	0	5.68738627468356	5.96930528795185	14.9088554528374	0	0	0	52.8467463189548	139.229914073108	12.1327341369232	16.4422679059628	19.9309030225709	17.7327116694693	0	0	56.6644825777909	105.433784192226	0	57.668382778046	0	0	0	5.68738627468356	0	0	27.2096375141992	4.79453718407182	66.7788008465564	104.893269296175	41.9906130175835	0	6.07602010683388	0	100.67	17.4882621450969	25.1219102425188	0	44.1064712934111	17.7537181384842	74.4970551581696	0	24.2654682738464	0	54.1973789885761	0	0	0	23.7846496942099	33.6327908606794	2.33256171283797	1.07198394798384	6.64957565166346	10.1218421965744	18.4899292693843	0	0.702702702702703	43	2	6	5	0	5	1	0	1	4	2	6	4	5	0	5	6	8.69120000000001	169.068	5.79588001734408
CHEMBL4088489	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6cccc([N+](=O)[O-])c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.9560478200713	-0.621790406982176	12.9560478200713	0.03738009149941	0.207829396364473	589.817	538.409	589.376723732	234	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	1	1.72093023255814	2.37209302325581	16.6283180892391	9.31736356099014	2.71862777916942	-2.72465171506274	2.77429569249082	-2.66875783342732	5.75925289871799	-0.384447816229676	1.40670015774278	1396.76398915908	31.3276981668872	26.9883064308428	26.9883064308428	20.0260177758214	16.5460122504131	16.5460122504131	16.6190680013524	16.6190680013524	14.7309959950722	14.7309959950722	12.6247796122244	12.6247796122244	-2.47	2525514315.82536	30.5516684099694	9.7630444010481	4.03075564487269	256.739212160713	10.2130547896814	0	0	0	5.68738627468356	5.96930528795185	14.9088554528374	0	0	0	64.979480455878	127.097179936185	12.1327341369232	16.4422679059628	19.9309030225709	17.7327116694693	0	0	56.6644825777909	105.433784192226	0	57.668382778046	0	0	0	5.68738627468356	0	0	27.2096375141992	4.79453718407182	66.7788008465564	104.893269296175	41.9906130175835	0	6.07602010683388	0	100.67	17.4882621450969	25.1219102425188	0	44.1064712934111	17.7537181384842	74.4970551581696	6.06636706846161	12.1327341369232	12.1423871752955	48.1213588817422	0	0	0	24.0649864082071	33.9066232505432	2.05925877111117	1.00358292550626	6.7275545390605	9.90351382478311	18.417813614122	0	0.702702702702703	43	2	6	5	0	5	1	0	1	4	2	6	4	5	0	5	6	8.69120000000001	169.068	5.38721614328026
CHEMBL4060265	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6cccc7ccccc67)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.3074448994993	-0.591560010967565	14.3074448994993	0.01346415186445	0.284954014955113	592.864	540.448	592.391645524	234	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	0.863636363636364	1.59090909090909	2.31818181818182	16.3683018125439	9.31831405046869	2.71927663480953	-2.71849045106033	2.77214847260972	-2.66528931030623	6.0567678975003	-0.231441107619605	1.30540936223055	1590.49517588872	31.4490185104468	27.8403314877583	27.8403314877583	20.7046505707755	17.3258320672881	17.3258320672881	17.1125791127909	17.1125791127909	15.231280985522	15.231280985522	13.054345273437	13.054345273437	-2.68	6568696935.47304	29.9993529638318	9.6627366232282	3.73579044571323	264.135189317796	5.10652739484071	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	89.2352956913522	138.530658002552	5.41499046939678	5.41499046939678	14.6956017629844	28.6010187700803	0	0	56.6644825777909	99.3298178044778	0	65.7531657146653	0	0	0	0	0	0	16.8590776291575	9.58907436814364	56.6644825777909	104.893269296175	60.1897142229683	0	16.8484685357635	0	54.37	16.7992862267454	14.6956017629844	0	22.1628774543517	29.4548691310105	68.9239506281004	16.3455529589989	0	0	96.6619484678074	0	0	0	27.3160159355491	13.1073216870838	2.51240447995121	1.51529149404552	14.918642203407	11.0585060223114	18.6551515109854	0	0.609756097560976	44	1	3	5	0	5	2	0	2	2	1	3	3	5	0	5	7	10.1444	178.919799999999	5.27572413039921
CHEMBL4103041	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.950955544498	-0.586340107753156	13.950955544498	0.024996889959688	0.307031336386664	543.792	494.4	543.371244428	216	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	1	1.75	2.4	16.3682977056873	9.31833031554073	2.71905895872922	-2.71847560130675	2.7717511108606	-2.66528753302769	6.03892237415105	-0.231441393016215	1.41980854358458	1279.96739209838	28.8801044096945	25.5554942756894	25.5554942756894	18.7214873231811	15.7648795775928	15.7648795775928	15.8305620380869	15.8305620380869	14.1034985009557	14.1034985009557	12.1528432786492	12.1528432786492	-2.23	735187256.290931	27.9161641945278	8.88437252374571	3.46160747217244	240.673172767007	5.10652739484071	0	5.78324494636494	0	0	5.96930528795185	14.5730528890909	0	0	0	52.8370932805825	133.824576642084	17.8086776126229	5.41499046939678	14.6956017629844	17.8285703411507	0	4.98397852094721	56.6644825777909	99.3298178044778	0	47.8150175155834	0	0	0	0	0	0	21.8430561501047	9.58907436814364	56.6644825777909	104.893269296175	42.2515660238864	0	6.07602010683388	0	67.26	16.7992862267454	14.6956017629844	0	22.1628774543517	29.4548691310105	68.9239506281004	5.57310453006927	6.19684357161308	18.3295777085363	59.1813575095233	0	0	0	31.1733946003034	10.6254445851036	2.37936877563846	1.51377475547779	3.98502781071457	14.5635176662457	18.5094718065165	0	0.694444444444444	40	1	4	5	0	5	0	1	1	3	1	4	3	5	0	5	6	8.38620000000001	159.2088	5.18045606445813
CHEMBL4074845	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccsc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.8966400683076	-0.575610224083712	13.8966400683076	0.060525163769212	0.302720746817505	548.833	500.449	548.332416396	212	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	1	1.74358974358974	2.38461538461538	32.1333883086934	9.31833522427275	2.71903473418212	-2.71847260723302	2.7717978984235	-2.66528184763897	7.07579402544371	-0.231441314110392	1.42245620816896	1240.40749421881	28.1729976285079	24.9391787014637	25.7556752823914	18.2214873231811	15.3865529855562	16.3293620271382	15.6008867636571	16.3809200780045	13.9622670122837	14.6637329064992	12.0486148882905	12.6666282109574	-1.68	494068434.722969	27.4879275016885	8.66304149698489	3.45218453654955	239.093888056472	5.10652739484071	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	11.3367858779347	0	46.7707262121209	144.584702183016	5.41499046939678	5.41499046939678	14.6956017629844	29.1653562190854	0	0	56.6644825777909	99.3298178044778	0	40.1150888448275	0	0	0	0	0	11.3367858779347	16.8590776291575	9.58907436814364	56.6644825777909	104.893269296175	34.5516373531305	0	6.07602010683388	0	54.37	11.3842957573486	14.6956017629844	0	27.5778679237485	29.4548691310105	68.9239506281004	5.57310453006927	11.3367858779347	0	71.0238715979695	0	0	1.68798573665592	26.80465267306	14.8569770254478	2.71474626420488	1.6499608266273	2.1249438966051	11.1521349439006	18.5919319668318	0	0.714285714285714	39	1	3	5	0	5	0	1	1	3	1	4	3	5	0	5	6	9.0527	159.2908	5.17392519729917
CHEMBL517089	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.9167959639992	-0.601672984895162	12.9167959639992	0.042273124527589	0.429625827566579	468.678	424.326	468.323959888	188	0	0.309445706516928	-0.504573437122572	0.504573437122572	0.309445706516928	0.941176470588235	1.61764705882353	2.23529411764706	16.3683686709797	9.32624262579439	2.71588989852793	-2.70954479034091	2.76525811682006	-2.65912991385595	5.98378182226532	-0.221836240187971	1.60886169719635	991.764376946238	25.0601134533856	22.0389864177443	22.0389864177443	15.6658444305153	13.5209648788056	13.5209648788056	14.0876355346112	14.0876355346112	12.8051156936062	12.8051156936062	10.9886651524887	10.9886651524887	-1.58	27414919.2923442	24.1293425563797	7.00621014047348	2.61098341040524	204.825722217796	10.2130547896814	0	5.75916487165618	5.78324494636494	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	110.20083192893	5.41499046939678	5.41499046939678	19.8021291578251	11.7525502343168	0	0	56.6644825777909	92.9089961815518	0	23.9872251921578	0	0	0	0	0	0	21.9656050239982	9.58907436814364	56.6644825777909	92.9089961815518	23.9872251921578	0	0	0	74.6	16.7992862267454	19.8021291578251	0	39.6231933185342	17.7537181384842	56.9396775134774	0	0	19.9234945062151	34.273884482361	0	0	0	25.664267012221	21.218242012961	-0.153253951444111	0.671626425063701	0	9.48804682028663	17.6944050142451	0	0.8	34	2	4	5	0	5	0	0	0	3	2	4	2	4	0	4	5	6.95940000000001	133.0896	5
CHEMBL505945	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.4252681862214	-0.625255399954849	13.4252681862214	0.002327333711262	0.3276715997391	510.715	464.347	510.334524572	204	0	0.309445706516928	-0.480813640769122	0.480813640769122	0.309445706516928	0.918918918918919	1.59459459459459	2.18918918918919	16.5402248765339	9.32618597212727	2.71713376878993	-2.7098588860117	2.76607707261844	-2.65971715572968	6.00355720455959	-0.222065987027967	1.60863304126887	1100.4576718626	27.3445705037617	23.9082694031721	23.9082694031721	17.0596912806326	14.4097305167514	14.4097305167514	14.6602895900895	14.6602895900895	13.0443293340361	13.0443293340361	11.19465120271	11.19465120271	-1.91	102774488.870654	26.6873855454622	8.05107490451169	3.24002542611106	222.036440023944	9.84339034864076	0	5.75916487165618	5.78324494636494	0	11.9386105759037	14.3836115522155	0	0	0	46.7707262121209	110.20083192893	12.3387276690874	5.41499046939678	24.2270019008562	17.7218555222686	0	0	56.6644825777909	99.8327333812425	0	23.9872251921578	0	0	0	0	0	0	22.8283829171093	19.1204745060155	56.6644825777909	99.8327333812425	23.9872251921578	0	0	0	80.67	22.7685915146973	19.4901389470562	0	45.5410993646956	11.8358120923228	56.9396775134774	6.92373719969062	0	19.9234945062151	34.273884482361	4.73686295380005	5.53215429088175	0	38.171170970254	10.5377816032442	-0.348008604915309	0.380646683270727	0	9.40454565695422	19.0717094003105	0	0.78125	37	1	5	5	0	5	0	0	0	4	1	5	3	4	0	4	5	6.96450000000001	142.2268	4.95860731484178
CHEMBL431525	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.9040644825177	-0.547417566308484	12.9040644825177	0.163841529667423	0.445425876975069	454.695	408.327	454.344695332	184	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	0.878787878787879	1.57575757575758	2.21212121212121	16.3682855265399	9.32057587371541	2.71531576741344	-2.71763462034831	2.7686405260901	-2.66320640253231	5.8516366724631	-0.234743890572482	1.57180823702367	902.217786164893	24.1898699653825	21.9286361154278	21.9286361154278	15.2551608279923	13.6771145930526	13.6771145930526	14.2919029593749	14.2919029593749	13.2393675984486	13.2393675984486	11.312462727711	11.312462727711	-1.12	18890622.5732402	23.6139167222837	6.97289959792553	2.6883372398819	200.721091497784	5.10652739484071	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	110.545633445022	11.8358120923228	5.41499046939678	14.6956017629844	11.7525502343168	0	0	56.6644825777909	105.750639427404	0	12.1520402136678	0	0	0	0	0	0	16.8590776291575	9.58907436814364	56.6644825777909	105.750639427404	12.1520402136678	0	0	0	54.37	11.3842957573486	14.6956017629844	0	27.5778679237485	29.4548691310105	51.3665729834081	18.4147477759213	0	0	48.1213588817422	0	0	0	25.6509684967634	10.4858507545114	1.02623489336174	2.06554191582127	0	10.1394415722365	18.5486290339724	0	0.866666666666667	33	1	3	5	0	5	0	0	0	2	1	3	2	5	0	5	5	7.29770000000001	131.6118	4.84044697034511
CHEMBL269277	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.7551359888239	-0.5377183009274	12.7551359888239	0.02022844442848	0.4360977414317	456.711	408.327	456.360345396	186	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	0.818181818181818	1.51515151515152	2.15151515151515	16.3683281645737	9.31973630691351	2.71485690125296	-2.72318465867189	2.77055993827348	-2.66629360613311	5.75880275941522	-0.247676760064333	1.56519171764503	860.603022940706	24.1898699653825	22.0449516896536	22.0449516896536	15.2551608279923	13.8245593720332	13.8245593720332	14.5228789032591	14.5228789032591	13.4722024486862	13.4722024486862	11.5017280889144	11.5017280889144	-0.83	18890622.5732402	23.8906325091119	7.10993562979844	2.75202312256226	201.353803149937	10.2130547896814	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	46.7707262121209	122.381445537345	0	11.5189568571451	15.0075919737532	5.96930528795185	0	0	56.6644825777909	111.854605815152	0	12.1520402136678	0	0	0	0	0	0	22.2863264653816	4.79453718407182	56.6644825777909	105.750639427404	12.1520402136678	0	0	0	57.53	11.3842957573486	15.0075919737532	0	33.6818343114968	23.6716241846456	38.5249297375561	31.2563910217733	0	0	48.1213588817422	0	0	0	12.7551359888239	21.3832212833664	1.35490487627686	1.79374934810293	0	10.4510619350153	18.8452599017479	0	0.9	33	2	3	5	0	5	0	0	0	2	2	3	2	5	0	5	5	7.08950000000001	132.6116	4.35426007388165
CHEMBL312687	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.8193619948081	-0.55339897553845	12.8193619948081	0.00466115342423	0.320354297609259	498.748	448.348	498.37091008	202	0	0.309445706516894	-0.480813640769122	0.480813640769122	0.309445706516894	0.805555555555556	1.5	2.11111111111111	16.5435450636459	9.31961109386654	2.71719295270448	-2.7235471962306	2.77179336486438	-2.6679793394825	5.75903709723698	-0.249798645791929	1.5216599208232	967.202427318938	26.4743270157586	23.9142346750813	23.9142346750813	16.6490076781097	14.7103110331454	14.7103110331454	15.1051558234099	15.1051558234099	13.7401858382152	13.7401858382152	11.8993979542756	11.8993979542756	-1.32	70050161.0656741	26.2936164578987	8.08993432987068	3.1723516241076	218.564520956084	9.84339034864076	6.1039663877483	0	0	0	11.9386105759037	9.58907436814364	0	0	0	46.7707262121209	116.966455067948	12.3387276690874	5.41499046939678	19.4324647167844	11.9386105759037	0	0	56.6644825777909	118.778343014843	0	12.1520402136678	0	0	0	0	0	0	23.1491043584927	14.3259373219437	56.6644825777909	112.674376627094	12.1520402136678	0	0	0	63.6	11.3842957573486	14.6956017629844	0	39.6511395994487	23.6716241846456	44.9457513604821	24.8355693988473	6.92373719969062	0	48.1213588817422	4.73686295380005	5.87960151145287	0	24.7065523089917	10.5443178053685	1.20335104361394	1.49265491282294	0	10.4831228940635	20.4403995236865	0	0.875	36	1	4	5	0	5	0	0	0	3	1	4	3	5	0	5	5	7.66030000000001	142.1588	4.76955107862173
CHEMBL519610	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.7403062181025	-1.08412088214916	12.7403062181025	0.016991803665911	0.391321925710367	472.666	428.314	472.318874508	190	0	0.313633927139047	-0.480813640769122	0.480813640769122	0.313633927139047	0.941176470588235	1.61764705882353	2.23529411764706	16.639889025327	9.32876565295484	2.73555813164242	-2.71679386411324	2.76730484277229	-2.69533972990311	5.77616813989215	-0.307121384358451	1.59302768509076	938.805450843756	25.0601134533856	21.9472347082082	21.9472347082082	15.6758811316473	13.4567082418354	13.4567082418354	13.9866018502092	13.9866018502092	12.8164071029538	12.8164071029538	10.8057155837978	10.8057155837978	-1.36	28230070.2575121	24.3395289944891	7.1090456205274	2.60564860491017	204.263928365091	14.9499177434815	0	0	6.29002672933521	0	11.9386105759037	9.58907436814364	0	0	0	32.9232518127396	112.55729575208	5.41499046939678	10.8299809387936	24.5389921116251	11.9386105759037	0	0	56.6644825777909	99.199022910887	0	12.1520402136678	0	0	0	0	0	0	28.4416920949203	14.3259373219437	56.6644825777909	92.9089961815518	12.1520402136678	0	0	0	83.83	28.5043034254774	19.8021291578251	0	40.470910411391	5.91790604616139	56.9396775134774	0	0	13.8474743993812	34.273884482361	4.73686295380005	5.6295804340127	0	25.4725651450646	21.7171003994438	-0.666325549025088	0.14376462620172	0	6.08545138823818	17.3678635560641	0	0.862068965517241	34	2	5	4	1	5	0	0	0	4	2	5	2	4	1	5	5	5.81000000000001	129.4696	4.10237290870956
CHEMBL1644817	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.7708770782188	-0.862241717968178	12.7708770782188	0.04931358654573	0.424713992117291	486.693	440.325	486.334524572	196	0	0.309445706516894	-0.480939284642575	0.480939284642575	0.309445706516894	0.828571428571429	1.48571428571429	2.05714285714286	16.3735218503247	9.33527494519306	2.75428225787317	-2.70147718211881	2.78581151977668	-2.65116067503056	5.76078681559303	-0.227879119892541	1.61686768123183	969.793674517396	25.9303569413886	22.5635502824339	22.5635502824339	16.1034014865759	13.9011722364809	13.9011722364809	14.5893586582546	14.5893586582546	13.580692463452	13.580692463452	11.7846798943263	11.7846798943263	-1.36	42081547.8122388	25.296303184371	7.35788715486195	2.74581255794902	210.309559002176	15.3195821845221	0	0	0	0	11.9386105759037	9.58907436814364	0	0	0	46.7707262121209	109.539802291493	0	17.4368629033065	24.9086565526658	11.9386105759037	0	0	62.5823886239523	99.0129625693001	0	12.1520402136678	0	0	0	0	0	0	33.3621591481741	9.58907436814364	62.5823886239523	92.9089961815518	12.1520402136678	0	0	0	94.83	40.2054544180037	24.9086565526658	0	34.5016051234391	12.3387276690874	50.5188558905514	0	0	0	48.1213588817422	0	0	0	25.4218979798327	32.1754456370983	-0.55807789032356	-1.20530655711933	0	6.24222609618917	17.5071480676561	0	0.866666666666667	35	3	5	5	0	5	0	0	0	3	3	5	3	5	0	5	5	6.01010000000001	134.5034	4.70553377383841
CHEMBL1644925	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.5914876438663	-0.650378559156291	13.5914876438663	0.045748850466113	0.3152084318089	542.757	492.357	542.36073932	218	0	0.312539277482094	-0.480813640769122	0.480813640769122	0.312539277482094	0.846153846153846	1.51282051282051	2.07692307692308	16.554248205957	9.33524609206149	2.76302860630634	-2.70130465238383	2.78891230940946	-2.65161473183724	5.76946328589042	-0.228319289950286	1.62046761834951	1093.75236473588	28.9219207729514	25.3938679628256	25.3938679628256	18.035253139154	15.175689535539	15.175689535539	15.3594767335336	15.3594767335336	14.0207098697426	14.0207098697426	12.2649564295259	12.2649564295259	-1.85	272980017.942859	28.6705313813523	8.82285519640441	3.41248525566659	234.204530400032	14.5802533024408	12.0218724339097	0	0	0	17.9079158638556	14.3836115522155	0	0	0	46.7707262121209	104.124811822096	12.3387276690874	12.5247880106743	28.9638648546563	17.9079158638556	0	0	62.5823886239523	105.936699768991	7.10979754127753	12.1520402136678	0	0	0	0	0	0	36.2282071877221	23.8573374598156	62.5823886239523	99.8327333812425	12.1520402136678	0	0	0	89.9	23.4061681912583	19.4901389470562	0	57.2701966381364	12.3387276690874	50.5188558905514	14.0335347409682	0	0	48.1213588817422	9.4737259076001	11.4151759287023	0	38.7696904892647	10.5929256359144	-0.384119568533486	-0.636885392646315	0	6.67843427764456	19.3687883745076	1.44599025514619	0.848484848484848	39	1	6	5	0	5	0	0	0	5	1	6	4	5	0	5	5	6.66930000000001	148.4308	4.96657624451305
CHEMBL444653	C=C(C)[C@@H]1CC[C@]2(C(=O)OC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.6304731059192	-0.561662864427339	13.6304731059192	0.012263047222498	0.208701060946866	540.785	488.369	540.381474764	218	0	0.319525322954714	-0.461983285146142	0.461983285146142	0.319525322954714	0.717948717948718	1.41025641025641	2.02564102564102	16.5796080529827	9.31956316232361	2.71994977159778	-2.72378087910604	2.77289958073981	-2.6687288148767	5.88253122252966	-0.250094354706714	1.517246841221	1075.45663648551	28.7587840661348	25.7835176605091	25.7835176605091	18.042854528227	15.5990766710912	15.5990766710912	15.6811044339798	15.6811044339798	13.9572118074235	13.9572118074235	12.1153353584526	12.1153353584526	-1.65	262974918.68361	28.8634611926092	9.17814781812332	3.86446001519558	235.775238762232	9.4737259076001	6.1039663877483	0	0	0	17.9079158638556	14.3836115522155	0	0	0	46.7707262121209	116.966455067948	19.262464868778	5.41499046939678	23.8573374598156	17.9079158638556	0	0	56.6644825777909	125.702080214533	0	12.1520402136678	0	0	0	0	0	0	24.0118822516038	23.8573374598156	56.6644825777909	119.598113826785	12.1520402136678	0	0	0	69.67	11.3842957573486	14.3836115522155	0	45.6204448874005	23.6716241846456	51.3665729834081	25.3384849756119	6.92373719969062	0	48.1213588817422	9.4737259076001	11.2654554841273	0	37.4647086068782	0	1.05191617614755	1.102400918131	0	10.2470824143684	21.7851030670142	0	0.852941176470588	39	0	5	5	0	5	0	0	0	5	0	5	3	5	0	5	5	7.66540000000001	151.296	4.03151705144606
CHEMBL487010	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12	13.3486659857629	-1.0075533985148	13.3486659857629	0.014585680531523	0.305315907888553	516.719	468.335	516.345089256	208	0	0.31160731111634	-0.481215039062209	0.481215039062209	0.31160731111634	0.945945945945946	1.59459459459459	2.13513513513513	16.5254444817992	9.32942864969368	2.71525157015996	-2.70722589466264	2.76335837691522	-2.65735704471779	5.7806596971059	-0.233280795351586	1.81893619156416	999.657272113934	27.7672202345721	23.985239510669	23.985239510669	17.025216438022	14.2172179717303	14.2172179717303	14.430823486482	14.430823486482	12.8792929467972	12.8792929467972	10.9729555955964	10.9729555955964	-1.85	79094501.2656213	28.1655126775902	8.84156071148168	3.66413996427542	222.161165847457	14.9499177434815	0	0	0	0	17.9079158638556	14.3836115522155	0	0	0	32.9232518127396	117.972286221477	0	24.3606001029971	29.3335292956969	17.9079158638556	0	0	56.6644825777909	99.3298178044778	7.10979754127753	12.1520402136678	0	0	0	0	0	0	35.2307681948145	19.1204745060155	56.6644825777909	99.3298178044778	12.1520402136678	0	0	0	100.9	28.183581984094	24.5966663418969	0	46.891732034317	12.3387276690874	50.5188558905514	7.10979754127753	13.8474743993812	0	34.273884482361	4.73686295380005	5.42815840640995	0	37.9923071278321	20.2028620534176	-1.16743453667177	-1.096359482635	0	6.8890736196657	16.8237455566477	1.51098058866705	0.838709677419355	37	2	6	4	0	4	0	0	0	4	2	6	6	4	0	4	4	6.58250000000001	141.6396	4.20065945054642
CHEMBL507945	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12	13.4359159991805	-0.722512298741555	13.4359159991805	0.00604934334845	0.20883464109021	544.773	492.357	544.376389384	220	0	0.31160731111634	-0.468980086771281	0.468980086771281	0.31160731111634	0.846153846153846	1.51282051282051	2.07692307692308	16.5314293168839	9.32937401498451	2.71608799278364	-2.70771685885705	2.76399866409488	-2.65789169089652	5.78302706803301	-0.23382811354663	1.81732918932381	1031.21160605978	29.1814337969452	25.9073089005968	25.9073089005968	18.1012260429435	14.9947492476219	14.9947492476219	14.7996466158075	14.7996466158075	13.2603642856658	13.2603642856658	11.2865432136752	11.2865432136752	-1.85	239473105.14342	30.1164877506362	9.9052838717511	4.04029406669959	235.529673030872	14.2105888614001	0	0	0	0	17.9079158638556	14.3836115522155	0	0	0	32.9232518127396	117.972286221477	0	38.5801951855522	28.5942004136156	17.9079158638556	0	0	56.6644825777909	99.3298178044778	21.3293926238326	12.1520402136678	0	0	0	0	0	0	39.2373084876881	28.5942004136156	56.6644825777909	99.3298178044778	12.1520402136678	0	0	0	78.9	16.2449714081903	14.3836115522155	0	46.4916149411333	18.2566337152488	51.3665729834081	26.9024971539019	0	13.8474743993812	34.273884482361	14.2105888614001	15.9984731421799	0	39.4616944869287	0	-0.446442347851788	0.687550310950088	0	7.78985610100003	17.6430676447312	4.44913399539515	0.848484848484848	39	0	6	4	0	4	0	0	0	6	0	6	6	4	0	4	4	6.75930000000001	150.4	3.61083391563547
CHEMBL520584	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.3377488259996	-0.545863583699983	13.3377488259996	0.003106781694669	0.338318936932228	482.705	436.337	482.339609952	194	0	0.311607311116374	-0.504573437122572	0.504573437122572	0.311607311116374	0.971428571428571	1.65714285714286	2.28571428571429	16.5253550896597	9.32619940696484	2.71723706853976	-2.70994140182473	2.76616275729961	-2.65959566495366	5.98381110308887	-0.222549350328588	1.60523145876091	1007.45331515306	25.7672202345721	23.0000211127082	23.0000211127082	16.2038492329761	13.9097305167514	13.9097305167514	14.2740645939999	14.2740645939999	12.9711106265065	12.9711106265065	11.17569274112	11.17569274112	-1.58	47266706.0180798	25.0856235243774	7.47832426198715	2.8599726959084	211.509975809504	9.84339034864076	0	5.75916487165618	5.78324494636494	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	110.20083192893	5.41499046939678	12.5247880106743	19.4324647167844	11.7525502343168	0	0	56.6644825777909	92.9089961815518	7.10979754127753	23.9872251921578	0	0	0	0	0	0	23.968875170435	14.3259373219437	56.6644825777909	92.9089961815518	23.9872251921578	0	0	0	63.6	5.41499046939678	14.6956017629844	0	45.0895830297215	23.6716241846456	51.3665729834081	5.57310453006927	7.10979754127753	19.9234945062151	34.273884482361	4.73686295380005	5.46225686137379	0	26.2948478934887	10.7797984190823	0.27254755107073	1.6361931565081	0	10.1189711715086	17.9618759609571	1.55684231934397	0.806451612903226	35	1	4	5	0	5	0	0	0	4	1	4	2	4	0	4	5	7.04780000000001	137.4698	5
CHEMBL450346	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.4655712897113	-0.586835805922205	13.4655712897113	0.015976196661986	0.292133925666999	524.742	476.358	524.350174636	210	0	0.311607311116374	-0.468579505199566	0.468579505199566	0.311607311116374	0.894736842105263	1.57894736842105	2.18421052631579	16.5410114069222	9.32614278422504	2.71846152656415	-2.7102528310714	2.76697558868785	-2.66017620274259	6.00358755269533	-0.222768710856739	1.60614522585266	1116.41876737527	28.0516772849483	24.869304098136	24.869304098136	17.5976960830934	14.7984961546973	14.7984961546973	14.8467186494782	14.8467186494782	13.2103242669365	13.2103242669365	11.3816787913413	11.3816787913413	-1.91	176977849.735738	27.6491322617152	8.54293270469498	3.31643612181054	228.720693615651	9.4737259076001	0	5.75916487165618	5.78324494636494	0	11.9386105759037	14.3836115522155	0	0	0	46.7707262121209	110.20083192893	12.3387276690874	12.5247880106743	23.8573374598156	17.7218555222686	0	0	56.6644825777909	99.8327333812425	7.10979754127753	23.9872251921578	0	0	0	0	0	0	24.8316530635462	23.8573374598156	56.6644825777909	99.8327333812425	23.9872251921578	0	0	0	69.67	16.7992862267454	14.3836115522155	0	45.5924986064861	17.7537181384842	51.3665729834081	12.4968417297599	7.10979754127753	19.9234945062151	34.273884482361	9.4737259076001	11.0386531587228	0	38.8367291757847	0	0.077792897599533	1.3583056338513	0	10.0354700081762	19.3519354490633	1.55111367680214	0.787878787878788	38	0	5	5	0	5	0	0	0	5	0	5	3	4	0	4	5	7.05290000000001	146.607	4.00877392430751
CHEMBL481268	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(OC)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.3846957359273	-0.419613583699983	13.3846957359273	0.015239560515309	0.307826136201023	496.732	448.348	496.355260016	200	0	0.311607311116374	-0.493322542144445	0.493322542144445	0.311607311116374	0.916666666666667	1.61111111111111	2.22222222222222	16.5255038278675	9.32615184957684	2.71779076860228	-2.71037941946525	2.76675339712179	-2.65990439852535	5.98792529637886	-0.222652487159037	1.60853886948109	1023.17300051923	26.4743270157586	23.9610558076721	23.9610558076721	16.7418540354368	14.2984961546973	14.2984961546973	14.457199098297	14.457199098297	13.1765521290607	13.1765521290607	11.3026442294216	11.3026442294216	-1.58	80919774.2052408	26.0440809204602	7.96223009960703	2.93533717079167	218.194229401211	9.4737259076001	0	5.75916487165618	5.78324494636494	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	110.20083192893	5.41499046939678	19.6345855519518	19.0628002757437	11.7525502343168	0	0	56.6644825777909	92.9089961815518	14.2195950825551	23.9872251921578	0	0	0	0	0	0	25.9721453168718	19.0628002757437	56.6644825777909	92.9089961815518	23.9872251921578	0	0	0	52.6	5.41499046939678	9.58907436814364	0	33.4125121119039	35.3486951024631	51.3665729834081	5.57310453006927	14.2195950825551	0	54.1973789885761	9.4737259076001	11.1857737426566	0	26.6980448034164	0	0.655635526332001	2.73692980540447	0	10.6947772188663	18.3925982511059	3.21957398555162	0.8125	36	0	4	5	0	5	0	0	0	4	0	4	3	4	0	4	5	7.13620000000001	141.85	4.69897000433602
CHEMBL519569	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.3601099371107	-0.677483954070353	13.3601099371107	0.020349920149929	0.246982178774867	498.704	452.336	498.334524572	200	0	0.318953990205851	-0.468579505199566	0.468579505199566	0.318953990205851	0.916666666666667	1.61111111111111	2.25	16.580562645748	9.33027445290755	2.72023317440979	-2.70505496883585	2.76578004288862	-2.65300994377826	5.9002400618278	-0.228797144985146	1.59314985593888	1012.43606913747	26.4743270157586	23.4990606101329	23.4990606101329	16.6870124805705	14.1782526666942	14.1782526666942	14.4934603979596	14.4934603979596	13.0538311323758	13.0538311323758	11.2223248198285	11.2223248198285	-1.65	71641351.4748774	25.9769214620705	7.92798014570718	3.03510472866628	216.680412419042	9.4737259076001	0	0	0	0	17.9079158638556	14.3836115522155	0	0	0	32.9232518127396	117.972286221477	0	24.3606001029971	23.8573374598156	17.9079158638556	0	0	56.6644825777909	99.3298178044778	7.10979754127753	12.1520402136678	0	0	0	0	0	0	25.0177134051331	23.8573374598156	56.6644825777909	99.3298178044778	12.1520402136678	0	0	0	69.67	10.8299809387936	14.3836115522155	0	45.9886993643687	24.1745397614102	51.3665729834081	5.57310453006927	7.10979754127753	13.8474743993812	34.273884482361	9.4737259076001	10.7985585283329	0	39.188232371697	0	-0.084482766144923	0.747582597627882	0	8.16407900879717	17.7231819416828	1.54618165134064	0.838709677419355	36	0	5	4	1	5	0	0	0	5	0	5	2	4	1	5	5	6.49670000000001	137.467	4.05060999335509
CHEMBL376266	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.3371817920235	-0.31340009394866	13.3371817920235	0.040545396654479	0.313413688505959	468.722	420.338	468.360345396	190	0	0.31160731111634	-0.468579505199566	0.468579505199566	0.31160731111634	0.882352941176471	1.58823529411765	2.23529411764706	16.5253270992136	9.3205365564966	2.71667054126044	-2.71798256240378	2.76950350114669	-2.66363826766227	5.8517977762746	-0.235212996982208	1.56968534783211	917.637861591439	24.896976746569	22.8896708103917	22.8896708103917	15.7931656304531	14.0658802309984	14.0658802309984	14.4783320187636	14.4783320187636	13.405362531349	13.405362531349	11.4994903163422	11.4994903163422	-1.12	32577083.8388606	24.5689507389858	7.44977371080482	2.76363962265331	207.405345089492	4.73686295380005	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	110.545633445022	11.8358120923228	12.5247880106743	14.3259373219437	11.7525502343168	0	0	56.6644825777909	105.750639427404	7.10979754127753	12.1520402136678	0	0	0	0	0	0	18.8623477755943	14.3259373219437	56.6644825777909	105.750639427404	12.1520402136678	0	0	0	43.37	0	9.58907436814364	0	33.0442576349358	35.3727751771719	38.5249297375561	31.2563910217733	7.10979754127753	0	48.1213588817422	4.73686295380005	5.48599538295322	0	26.2815493780311	0	1.45203639587658	3.0117623050557	0	10.7834226268561	18.8160999806844	1.58580059720959	0.870967741935484	34	0	3	5	0	5	0	0	0	3	0	3	2	5	0	5	5	7.38610000000001	135.992	3.60205999132796
CHEMBL295602	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.3454137666016	-0.301802297805409	13.3454137666016	0.00477562073702	0.343381943792197	470.738	420.338	470.37599546	192	0	0.31160731111634	-0.468579505199566	0.468579505199566	0.31160731111634	0.852941176470588	1.55882352941176	2.20588235294118	16.5253384237279	9.31969761428782	2.7162216410634	-2.72349656654565	2.77140034347698	-2.66669490807124	5.77872182747092	-0.247985126602127	1.56342413796117	875.90285444802	24.896976746569	23.0059863846175	23.0059863846175	15.7931656304531	14.213325009979	14.213325009979	14.7093079626478	14.7093079626478	13.6381973815866	13.6381973815866	11.6887556775457	11.6887556775457	-0.83	32577083.8388606	24.8463427045092	7.59032875944661	2.82756160020627	208.038056741644	9.84339034864076	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	46.7707262121209	122.381445537345	0	18.6287543984226	14.6379275327126	5.96930528795185	0	0	56.6644825777909	111.854605815152	7.10979754127753	12.1520402136678	0	0	0	0	0	0	24.2895966118184	9.53140013787187	56.6644825777909	105.750639427404	12.1520402136678	0	0	0	46.53	0	9.90106457891253	0	33.7332335532873	35.0045207002037	38.5249297375561	31.2563910217733	7.10979754127753	0	48.1213588817422	4.73686295380005	5.49422735753134	0	13.3454137666016	10.9243396169505	1.7807063787917	2.72458101281401	0	11.1084593275705	19.11273084846	1.59287502461369	0.903225806451613	34	1	3	5	0	5	0	0	0	3	1	3	2	5	0	5	5	7.17790000000001	136.9918	3.96257350205938
CHEMBL508907	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.4096397725859	-0.322496197760673	13.4096397725859	0.013039509625909	0.286481000582768	512.775	460.359	512.386560144	208	0	0.31160731111634	-0.468579505199566	0.468579505199566	0.31160731111634	0.783783783783784	1.48648648648649	2.10810810810811	16.544152554611	9.31957252171505	2.71851439820773	-2.72385570554577	2.77262325133844	-2.66836298392864	5.77892022428612	-0.250076969508739	1.52229983506145	982.807514731953	27.1814337969452	24.8752693700452	24.8752693700452	17.1870124805705	15.0990766710912	15.0990766710912	15.2915848827986	15.2915848827986	13.9061807711155	13.9061807711155	12.0864255429068	12.0864255429068	-1.32	120666305.181134	27.2545927094173	8.5882080042922	3.44550756244284	225.248774547792	9.4737259076001	6.1039663877483	0	0	0	11.9386105759037	9.58907436814364	0	0	0	46.7707262121209	116.966455067948	12.3387276690874	12.5247880106743	19.0628002757437	11.9386105759037	0	0	56.6644825777909	118.778343014843	7.10979754127753	12.1520402136678	0	0	0	0	0	0	25.1523745049295	19.0628002757437	56.6644825777909	112.674376627094	12.1520402136678	0	0	0	52.6	0	9.58907436814364	0	45.1175293106359	29.589530230807	38.5249297375561	31.2563910217733	14.0335347409682	0	48.1213588817422	9.4737259076001	11.411532581633	0	25.3274724478806	0	1.62915254612878	2.43476019809336	0	11.1405202866187	20.7189815815096	1.58758035813598	0.878787878787879	37	0	4	5	0	5	0	0	0	4	0	4	3	5	0	5	5	7.74870000000001	146.539	3.60205999132796
CHEMBL481463	C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.3305839958803	-1.06463052402243	13.3305839958803	0.007471773431595	0.388644599662042	486.693	440.325	486.334524572	196	0	0.313633927139047	-0.468579505199566	0.468579505199566	0.313633927139047	0.971428571428571	1.65714285714286	2.28571428571429	16.6399799977747	9.32872008526828	2.73656181308816	-2.717140743427	2.76818676875315	-2.69556402084556	5.78379480546367	-0.307173983355861	1.59026390411133	954.393529293806	25.7672202345721	22.9082694031721	22.9082694031721	16.2138859341081	13.8454738797813	13.8454738797813	14.1730309095979	14.1730309095979	12.9824020358542	12.9824020358542	10.9927431724291	10.9927431724291	-1.36	48665404.2684251	25.296303184371	7.58378399936722	2.85281009986026	210.948181956798	14.5802533024408	0	0	6.29002672933521	0	11.9386105759037	9.58907436814364	0	0	0	32.9232518127396	112.55729575208	5.41499046939678	17.9397784800711	24.1693276705844	11.9386105759037	0	0	56.6644825777909	99.199022910887	7.10979754127753	12.1520402136678	0	0	0	0	0	0	30.4449622413571	19.0628002757437	56.6644825777909	92.9089961815518	12.1520402136678	0	0	0	72.83	22.5349981375255	14.6956017629844	0	40.5223096531814	11.8358120923228	51.3665729834081	5.57310453006927	7.10979754127753	13.8474743993812	34.273884482361	9.4737259076001	11.1111302246794	0	26.1031460263323	11.2945508386882	-0.240524046510247	1.08998501543614	0	6.71086609758688	17.6353345027761	1.54551134101124	0.866666666666667	35	1	5	4	1	5	0	0	0	5	1	5	2	4	1	5	5	5.89840000000001	133.8498	3.93554201077308
CHEMBL3414998	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCN(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1673819368963	-0.337088168715604	14.1673819368963	0.107989074742998	0.154962209017983	581.926	518.422000000001	581.480794876	238	0	0.311882943995936	-0.465258191689657	0.465258191689657	0.311882943995936	0.880952380952381	1.5952380952381	2.26190476190476	16.5347199925251	9.32052736870107	2.71747629423948	-2.71806734188321	2.77000598460205	-2.66387713354579	5.85187537093039	-0.235646709109713	1.39030943102465	1060.55774434728	30.7169677028779	28.579525093011	28.579525093011	19.7250172830312	17.8092039355529	17.8092039355529	16.8566590902811	16.8566590902811	15.2162299540858	15.2162299540858	12.5821292428597	12.5821292428597	-1.16	1502230295.59045	32.239862808869	11.3275998215945	4.60957014612793	257.719773560471	9.63677268465053	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	60.6182006115021	143.021545908612	11.8358120923228	12.0218724339097	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	132.439757072637	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	132.439757072637	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	71.0008422011458	31.2563910217733	0	0	66.8687430119739	4.73686295380005	6.20839192490333	0	29.6985000586107	0	1.38512840839833	3.02616675395759	0	12.8285130825672	27.2699664382295	0	0.894736842105263	42	0	4	5	0	5	0	0	0	4	0	4	9	5	0	5	5	8.87830000000001	171.957	5.35654732351381
CHEMBL3414999	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1773819368963	-0.327088168715603	14.1773819368963	0.120334753755344	0.172043027088995	579.91	518.422000000001	579.465144812	236	0	0.311882943995936	-0.465258191689632	0.465258191689632	0.311882943995936	0.880952380952381	1.61904761904762	2.33333333333333	16.5347213401971	9.32052737203862	2.71754577481416	-2.71806732553032	2.77006693375636	-2.66387701273954	5.85188142562905	-0.235646472729816	1.232485062385	1089.8976578871	30.131181265251	27.9937386553841	27.9937386553841	19.8108037206581	17.8949903731798	17.8949903731798	17.3785239349339	17.3785239349339	15.5204860611364	15.5204860611364	13.0485252689677	13.0485252689677	-1.16	2429497267.8289	30.8485798086675	10.7302592410933	4.36772535351351	256.713942406942	9.63677268465053	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	155.863189154464	11.8358120923228	12.0218724339097	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	131.433925919108	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	131.433925919108	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	57.9113293893207	57.1875470794505	0	0	53.0212686125927	4.73686295380005	6.22401692490333	0	29.8221111697219	0	1.41905743849437	3.07134051982813	0	15.6195733595809	23.2605672541381	0	0.894736842105263	42	0	4	5	1	6	0	0	0	4	0	4	7	5	1	6	6	8.63230000000001	169.843	5.17392519729917
CHEMBL3415000	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.2228364823508	-0.329154284418083	14.2228364823508	0.122001420422011	0.16785177278379	593.937	530.433	593.480794876	242	0	0.311882943995936	-0.465258191689632	0.465258191689632	0.311882943995936	0.86046511627907	1.6046511627907	2.32558139534884	16.5347227987016	9.32052735826934	2.71757860761672	-2.71806743011365	2.77010710916195	-2.66387747924268	5.85188672705726	-0.235646867457212	1.21201072426198	1105.76134822316	30.8382880464376	28.7008454365706	28.7008454365706	20.3108037206581	18.3949903731798	18.3949903731798	17.7320773255272	17.7320773255272	15.7704860611364	15.7704860611364	13.2253019642644	13.2253019642644	-1.16	3606803195.27518	31.8074878449521	11.270099343054	4.7539477235992	263.078884521339	9.63677268465053	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	53.1915478350469	155.863189154464	11.8358120923228	12.0218724339097	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	137.854747542034	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	137.854747542034	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	57.9113293893207	63.6083687023765	0	0	53.0212686125927	4.73686295380005	6.24870828292802	0	29.9112873705052	0	1.41389746893402	3.06912861420744	0	16.9959702299662	23.2776747001258	0	0.897435897435897	43	0	4	5	1	6	0	0	0	4	0	4	7	5	1	6	6	9.0224	174.46	5.2518119729938
CHEMBL3415001	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.206307556731	-0.345683210037917	14.206307556731	0.102001420422011	0.170323769781197	595.909	534.421	595.460059432	242	0	0.311882943995936	-0.465258191689427	0.465258191689427	0.311882943995936	0.906976744186046	1.65116279069767	2.37209302325581	16.5348960089447	9.32052736545882	2.71757855610464	-2.71806742250551	2.77006666086426	-2.66387779251006	5.85188473365521	-0.235647040876602	1.21201072426198	1109.22567675009	30.8382880464376	28.4019869458479	28.4019869458479	20.3108037206581	17.9723406423695	17.9723406423695	17.2837895894432	17.2837895894432	15.4255076155494	15.4255076155494	12.8670652829545	12.8670652829545	-1.2	3606803195.27518	31.7690992767916	11.2483260350457	4.74284672953197	261.827487636449	9.4737259076001	5.78324494636494	0	0	0	5.96930528795185	14.4889840989941	0	0	0	46.7707262121209	129.932033096787	24.9253249041479	25.2356363629355	19.0628002757437	11.7525502343168	0	4.89990973085048	56.6644825777909	118.592282673256	39.4549151112765	12.1520402136678	0	0	0	0	0	0	56.1073750764437	19.0628002757437	56.6644825777909	118.592282673256	12.1520402136678	0	0	0	55.84	0	9.58907436814364	0	33.0442576349358	41.9796571416848	90.6354277530977	24.8355693988473	0	0	53.0212686125927	9.4737259076001	11.7057022939699	0	29.7652232974931	0	1.35561090973009	2.99258574675912	0	12.7592680068685	24.3382764118461	0	0.894736842105263	43	0	5	5	1	6	0	0	0	5	0	5	7	5	1	6	6	7.86870000000001	171.428	5.14266750356873
CHEMBL3414994	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCN(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1385821762513	-0.340731679360602	14.1385821762513	0.100311080705877	0.167592566771154	567.899	506.411000000001	567.465144812	232	0	0.311883742900023	-0.465207176432831	0.465207176432831	0.311883742900023	0.902439024390244	1.60975609756098	2.26829268292683	16.5347682311815	9.32052759365915	2.71745813718754	-2.71806761875446	2.76995710405637	-2.66389379126364	5.85187087445387	-0.23564924686344	1.4260526046433	1044.79349891627	30.0098609216914	27.8724183118244	27.8724183118244	19.2250172830312	17.3092039355529	17.3092039355529	16.5031056996878	16.5031056996878	14.9662299540858	14.9662299540858	12.4328134938055	12.4328134938055	-1.16	923528095.165335	31.2706336245937	10.775782808617	4.44980928682828	251.354831446075	9.63677268465053	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	60.6182006115021	130.055967879773	18.3805684982354	12.0218724339097	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	126.018935449711	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	126.018935449711	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	64.5800205782198	31.2563910217733	0	0	66.8687430119739	4.73686295380005	6.19055320608247	0	29.6184671928195	0	1.37698768360098	3.0101972036461	0	11.687646495475	27.0328148850426	0	0.891891891891892	41	0	4	5	0	5	0	0	0	4	0	4	8	5	0	5	5	8.48820000000001	167.34	5.15490195998574
CHEMBL3414995	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1509278552636	-0.328386000348257	14.1509278552636	0.115936080705877	0.184815110086482	565.883	506.411000000001	565.449494748	230	0	0.311883742900045	-0.465207176419483	0.465207176419483	0.311883742900045	0.902439024390244	1.63414634146341	2.34146341463415	16.5347705497699	9.32052760806738	2.71753403982892	-2.7180673831778	2.77002021635109	-2.66389271260253	5.85187706337668	-0.2356486592065	1.26544167032544	1074.06429718574	29.4240744840645	27.2866318741975	27.2866318741975	19.3108037206581	17.3949903731798	17.3949903731798	17.0249705443407	17.0249705443407	15.2704860611364	15.2704860611364	12.8992095199136	12.8992095199136	-1.16	1495035199.90094	29.8914212093987	10.1999513574488	4.21428737865866	250.349000292546	9.63677268465053	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	142.897611125625	18.3805684982354	12.0218724339097	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	125.013104296182	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	125.013104296182	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	51.4905077663946	57.1875470794505	0	0	53.0212686125927	4.73686295380005	6.21096136934778	0	29.7446940660455	0	1.41704406332242	3.06444583983534	0	14.4100156433192	23.0695056847965	0	0.891891891891892	41	0	4	5	1	6	0	0	0	4	0	4	6	5	1	6	6	8.24220000000001	165.226	5.11918640771921
CHEMBL3414996	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.2059278552636	-0.330886000348256	14.2059278552636	0.117993693874601	0.179494318974168	579.91	518.422000000001	579.465144812	236	0	0.311883742900045	-0.465207176419483	0.465207176419483	0.311883742900045	0.880952380952381	1.61904761904762	2.33333333333333	16.5347718388424	9.32052759311163	2.71756631812276	-2.71806783463954	2.7700603096238	-2.66389514373657	5.85188235181141	-0.23565065286148	1.24564046307388	1089.8976578871	30.131181265251	27.9937386553841	27.9937386553841	19.8108037206581	17.8949903731798	17.8949903731798	17.3785239349339	17.3785239349339	15.5204860611364	15.5204860611364	13.0759862152102	13.0759862152102	-1.16	2219570640.97887	30.8485798086675	10.7302592410933	4.36772535351351	256.713942406942	9.63677268465053	5.78324494636494	0	0	0	5.96930528795185	9.58907436814364	0	0	0	53.1915478350469	142.897611125625	18.3805684982354	12.0218724339097	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	131.433925919108	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	131.433925919108	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	51.4905077663946	63.6083687023765	0	0	53.0212686125927	4.73686295380005	6.24221136934778	0	29.8446940660455	0	1.41102728903313	3.06195546622853	0	15.7677952800436	23.0889831959682	0	0.894736842105263	42	0	4	5	1	6	0	0	0	4	0	4	6	5	1	6	6	8.63230000000001	169.843	5.24412514432751
CHEMBL3414997	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1859278552636	-0.350886000348257	14.1859278552636	0.09330233584991	0.184930733591859	581.882	522.41	581.444409368	236	0	0.311883742900231	-0.465207176307433	0.465207176307433	0.311883742900231	0.928571428571429	1.66666666666667	2.38095238095238	16.5349941048546	9.32052759348895	2.71756693099032	-2.71806774391573	2.77001878449533	-2.66389705865996	5.85188035401086	-0.235653361644805	1.24564046307388	1093.32401637185	30.131181265251	27.6948801646614	27.6948801646614	19.8108037206581	17.4723406423695	17.4723406423695	16.9302361988499	16.9302361988499	15.1755076155494	15.1755076155494	12.7177495339003	12.7177495339003	-1.2	2219570640.97887	30.8102591483763	10.7088621350339	4.35709597102761	255.462545522052	9.4737259076001	5.78324494636494	0	0	0	5.96930528795185	14.4889840989941	0	0	0	46.7707262121209	116.966455067948	31.4700813100605	25.2356363629355	19.0628002757437	11.7525502343168	0	4.89990973085048	56.6644825777909	112.17146105033	39.4549151112765	12.1520402136678	0	0	0	0	0	0	56.1073750764437	19.0628002757437	56.6644825777909	112.17146105033	12.1520402136678	0	0	0	55.84	0	9.58907436814364	0	33.0442576349358	41.9796571416848	84.2146061301716	24.8355693988473	0	0	53.0212686125927	9.4737259076001	11.6991834797543	0	29.6946940660454	0	1.34316922884105	2.97160793448744	0	11.6257257388235	24.0822862187148	0	0.891891891891892	42	0	5	5	1	6	0	0	0	5	0	5	6	5	1	6	6	7.47860000000001	166.811	5.18045606445813
CHEMBL3414990	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1080604768308	-0.346625008914646	14.1080604768308	0.088838102625756	0.236016343158862	553.872	494.4	553.449494748	226	0	0.311930298794561	-0.463894282973828	0.463894282973828	0.311930298794561	0.9	1.6	2.25	16.5354113887184	9.32052803542612	2.7174714552939	-2.71806928391804	2.7698928991377	-2.66399641603863	5.85186867315096	-0.235666210838988	1.46181740894762	1029.06063670872	29.3027541405048	27.1653115306379	27.1653115306379	18.7250172830312	16.8092039355529	16.8092039355529	16.1495523090946	16.1495523090946	14.7550655966975	14.7550655966975	12.2472311813024	12.2472311813024	-1.16	566662415.122073	30.3027855499498	10.2337137666546	4.06907659660647	244.989889331678	9.63677268465053	12.3901269108779	0	0	0	5.96930528795185	9.58907436814364	0	0	0	60.6182006115021	123.635146256847	18.3805684982354	5.41499046939678	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	119.598113826785	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	119.598113826785	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	64.5800205782198	24.8355693988473	0	0	66.8687430119739	4.73686295380005	6.17030093850877	0	29.5060374205635	0	1.3648459689713	2.98691363577068	0	10.7484040624082	26.6401646404442	0	0.888888888888889	40	0	4	5	0	5	0	0	0	4	0	4	7	5	0	5	5	8.09810000000001	162.723	4.99567862621736
CHEMBL3414991	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1236854768308	-0.331000008914646	14.1236854768308	0.109246265891062	0.25778966986037	551.856	494.4	551.433844684	224	0	0.311930298806627	-0.463894279471422	0.463894279471422	0.311930298806627	0.9	1.625	2.325	16.5354208415478	9.32052803582684	2.71756391123624	-2.71806853066605	2.76996114882401	-2.6639910024914	5.85187530087225	-0.235661688002456	1.29865093186777	1058.261481845	28.7169677028779	26.579525093011	26.579525093011	18.8108037206581	16.8949903731798	16.8949903731798	16.6714171537474	16.6714171537474	15.0593217037481	15.0593217037481	12.7136272074104	12.7136272074104	-1.16	915674826.518179	28.9361259257286	9.67944589346151	3.85178989328693	243.984058178149	4.73686295380005	12.3901269108779	0	0	0	5.96930528795185	14.4889840989941	0	0	0	46.7707262121209	136.476789502699	18.3805684982354	5.41499046939678	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	118.592282673256	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	118.592282673256	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	58.1591989552938	44.0980342676253	0	0	53.0212686125927	4.73686295380005	6.19807871628655	0	29.6358599514277	0	1.4129526298519	3.05348928986855	0	13.3710680570965	22.7452180221355	0	0.888888888888889	40	0	4	5	1	6	0	0	0	4	0	4	5	5	1	6	6	7.85210000000001	160.609	4.9100948885606
CHEMBL3414992	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1915867113987	-0.334086428667732	14.1915867113987	0.111850432557729	0.248734796320424	565.883	506.411000000001	565.449494748	230	0	0.311930298806627	-0.463894279471538	0.463894279471538	0.311930298806627	0.878048780487805	1.60975609756098	2.31707317073171	16.5354195777128	9.32052799518019	2.7175945177232	-2.71807077270026	2.77000115663363	-2.66400597391955	5.85188056310799	-0.23567232315603	1.28005154244295	1074.06429718574	29.4240744840645	27.2866318741975	27.2866318741975	19.3108037206581	17.3949903731798	17.3949903731798	17.0249705443407	17.0249705443407	15.3093217037481	15.3093217037481	12.8904039027071	12.8904039027071	-1.16	1359928075.5256	29.8914212093987	10.1999513574488	4.21428737865866	250.349000292546	4.73686295380005	12.3901269108779	0	0	0	5.96930528795185	14.4889840989941	0	0	0	53.1915478350469	136.476789502699	18.3805684982354	5.41499046939678	14.3259373219437	11.7525502343168	0	4.89990973085048	56.6644825777909	125.013104296182	26.2411511822506	12.1520402136678	0	0	0	0	0	0	42.8936111474179	14.3259373219437	56.6644825777909	125.013104296182	12.1520402136678	0	0	0	46.61	0	9.58907436814364	0	33.0442576349358	41.9796571416848	58.1591989552938	50.5188558905514	0	0	53.0212686125927	4.73686295380005	6.23889504281716	0	29.7502466430593	0	1.40583205344006	3.05068499042137	0	14.7034064502237	22.7676014867051	0	0.891891891891892	41	0	4	5	1	6	0	0	0	4	0	4	5	5	1	6	6	8.24220000000001	165.226	4.72584215073632
CHEMBL3414993	C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.166895353374	-0.358777786692424	14.166895353374	0.080600432557729	0.26226989119046	567.855	510.399000000001	567.428759304	230	0	0.311930298907923	-0.463894250081825	0.463894250081825	0.311930298907923	0.926829268292683	1.65853658536585	2.36585365853658	16.5359157556922	9.32052802291704	2.71759695153145	-2.71807044169293	2.7699570529018	-2.66401714117753	5.85187854582462	-0.235682345063003	1.28005154244295	1077.45165916425	29.4240744840645	26.9877733834748	26.9877733834748	19.3108037206581	16.9723406423695	16.9723406423695	16.5766828082566	16.5766828082566	14.9643432581612	14.9643432581612	12.5321672213972	12.5321672213972	-1.2	1359928075.5256	29.8531728316326	10.1789411064842	4.20381655204636	249.097603407656	9.4737259076001	12.3901269108779	0	0	0	5.96930528795185	14.4889840989941	0	0	0	46.7707262121209	110.545633445022	31.4700813100605	18.6287543984226	19.0628002757437	11.7525502343168	0	4.89990973085048	56.6644825777909	105.750639427404	39.4549151112765	12.1520402136678	0	0	0	0	0	0	56.1073750764437	19.0628002757437	56.6644825777909	105.750639427404	12.1520402136678	0	0	0	55.84	0	9.58907436814364	0	33.0442576349358	41.9796571416848	77.7937845072456	24.8355693988473	0	0	53.0212686125927	9.4737259076001	11.693547156622	0	29.5950151188296	0	1.32571929399716	2.94218771804288	0	10.6950672773097	23.6651301018653	0	0.888888888888889	41	0	5	5	1	6	0	0	0	5	0	5	5	5	1	6	6	7.08850000000001	162.194	4.94692155651658
CHEMBL1165148	C=C(C)[C@@H]1CC[C@]2(C(=O)n3cncn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	14.1144154926663	-0.560412566671169	14.1144154926663	0.03749487374144	0.434077496696393	519.730000000001	474.37	519.3460923	206	0	0.254357980072388	-0.504573437122572	0.504573437122572	0.254357980072388	1	1.73684210526316	2.39473684210526	16.2732898346879	9.32579646514497	2.71663766082775	-2.71068278538013	2.76654925166434	-2.66089699865302	5.9839671262289	-0.214662068942994	1.44345893960799	1232.42406247584	27.4658908473214	24.0881141471235	24.0881141471235	17.7383240755867	14.7537604377943	14.7537604377943	14.9276863933364	14.9276863933364	13.4319444824956	13.4319444824956	11.5298981364155	11.5298981364155	-2.24	318264445.228924	26.0069064227181	7.91241386340534	2.95341400515771	226.915464109571	5.10652739484071	12.6546401495291	5.75916487165618	5.78324494636494	5.90717972935151	0	9.58907436814364	4.98397852094721	9.78048474344623	0	46.7707262121209	110.20083192893	5.41499046939678	5.41499046939678	14.6956017629844	11.6904246757164	0	14.7644632643934	56.6644825777909	92.9089961815518	0	36.6418653416869	0	0	0	0	0	0	31.5614153349506	4.79453718407182	56.6644825777909	97.7035333656236	36.6418653416869	0	0	0	85.08	10.8299809387936	14.6956017629844	0	45.5303730478857	17.7537181384842	51.3665729834081	16.582227539979	6.32732007476454	19.9234945062151	44.3565448116092	0	1.49081586066112	0	31.2367102481612	15.1176959874517	0.12335589022567	1.60516561994544	0	12.9997948643422	18.009794862546	0	0.75	38	1	6	5	0	5	0	1	1	6	1	6	2	4	0	4	6	6.80670000000001	146.1023	5.74472749489669
CHEMBL1644924	C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.5817883784853	-0.493494161579029	13.5817883784853	0.019732851473923	0.229297490795856	526.758	476.358	526.3658247	212	0	0.312539277482094	-0.468673635974552	0.468673635974552	0.312539277482094	0.868421052631579	1.55263157894737	2.13157894736842	16.5541593242332	9.3360691561589	2.75815268800064	-2.70157229956196	2.78693418751184	-2.64699250208733	5.76222225453863	-0.223694089547063	1.61407082379159	1045.98512785496	28.0516772849483	25.0240046365152	25.0240046365152	17.6525376379598	15.0223359875474	15.0223359875474	15.2491992985627	15.2491992985627	13.8939497379697	13.8939497379697	12.1568892055257	12.1568892055257	-1.65	190524559.591446	27.8994841450812	8.67261305801269	3.2543224829207	229.410296647836	14.2682630916719	18.3080329570392	0	0	0	11.9386105759037	9.58907436814364	0	0	0	46.7707262121209	104.124811822096	17.7537181384842	7.10979754127753	23.8573374598156	18.2247710990333	0	0	62.5823886239523	105.936699768991	7.10979754127753	12.1520402136678	0	0	0	0	0	0	31.4385350280591	23.8573374598156	62.5823886239523	99.8327333812425	12.1520402136678	0	0	0	69.67	12.0218724339097	14.3836115522155	0	44.931468969049	23.6716241846456	51.3665729834081	25.892799794167	0	0	48.1213588817422	9.4737259076001	11.4443885090512	0	38.5584723520351	0	0.463009047299133	0.773315081088071	0	9.15124012889303	19.7255641355821	1.46734407938463	0.848484848484848	38	0	5	5	0	5	0	0	0	5	0	5	4	5	0	5	5	6.78360000000001	146.859	5.07007043991541
CHEMBL487011	C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCO)[C@H](C(C)(C)CO)CC[C@]43C)[C@@H]12	10.6457030994599	-0.126874449938122	10.6457030994599	0.038596387629126	0.412543675775083	460.743	408.327	460.391645524	190	0	0.048991317793999	-0.396354581750078	0.396354581750078	0.048991317793999	0.909090909090909	1.60606060606061	2.18181818181818	16.2555995896045	9.33031014996358	2.69263200793948	-2.71405301594274	2.7605984028761	-2.65046476928634	5.20378261570138	-0.234575276754623	1.76818166891809	759.6406709294	24.4493829893763	22.4207802878731	22.4207802878731	15.3659385855161	13.8474961934825	13.8474961934825	14.3265351699855	14.3265351699855	12.8216835308988	12.8216835308988	10.908571063447	10.908571063447	-0.38	16385601.8223485	25.7051331400354	8.34042718048479	3.3781883375229	202.992345955618	15.3195821845221	0	0	0	0	0	0	0	0	0	46.7707262121209	121.375614383816	19.8206458935388	0	15.3195821845221	0	0	0	56.6644825777909	99.3298178044778	19.8206458935388	12.1520402136678	0	0	0	0	0	0	35.1402280780609	0	56.6644825777909	99.3298178044778	12.1520402136678	0	0	0	60.69	0	15.3195821845221	0	40.2887162760097	36.1964121953199	25.683286491704	37.6772126446993	0	0	48.1213588817422	0	0	0	0	31.1313390387669	1.81502389331281	2.74694334085027	0	10.3626007929827	19.5274262674206	0	0.933333333333333	33	3	3	4	0	4	0	0	0	3	3	3	6	4	0	4	4	6.21720000000001	135.6094	4.30980391997149
CHEMBL23236	C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	10.8962131214477	-0.146739213885228	10.8962131214477	0.028958883395211	0.452089245334573	442.728	392.328	442.38108084	182	0	0.059374859630051	-0.395786963879602	0.395786963879602	0.059374859630051	0.8125	1.53125	2.1875	16.2686216426297	9.3200659634828	2.70222972820536	-2.72565482967953	2.7695856993909	-2.66385522838714	5.21072031102389	-0.248930323043633	1.54885073277547	785.701097825443	23.3196264773794	21.8438101803762	21.8438101803762	14.8724453267981	13.8166095856614	13.8166095856614	14.5820734092003	14.5820734092003	13.5337585858343	13.5337585858343	11.5479237447258	11.5479237447258	-0.34	13174983.3386991	23.4041317308197	7.09426493460366	2.66233539328365	197.192281049893	10.2130547896814	0	0	0	0	0	0	0	0	0	46.7707262121209	127.796436006742	6.60688196451292	6.1039663877483	10.2130547896814	0	0	0	56.6644825777909	111.854605815152	6.60688196451292	12.1520402136678	0	0	0	0	0	0	22.9239031419426	0	56.6644825777909	105.750639427404	12.1520402136678	0	0	0	40.46	0	10.2130547896814	0	16.9339473265419	40.6055715111874	18.2566337152488	63.3604991364034	0	0	48.1213588817422	0	0	0	0	21.5430736283149	2.6014198527526	3.32898680792846	0	12.2175036268078	19.7256827508628	0	0.933333333333333	32	2	2	5	0	5	0	0	0	2	2	2	2	5	0	5	5	6.99720000000001	132.0616	4.64975198166584
CHEMBL1165136	C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6cncn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.8105406543197	-0.415696847758484	12.8105406543197	0.099769858101387	0.410006396271917	537.789	486.381	537.393042492	216	0	0.435982261495649	-0.443969677331738	0.443969677331738	0.435982261495649	0.974358974358974	1.74358974358974	2.41025641025641	16.5619003018609	9.31994860072687	2.70572355296428	-2.72586652504811	2.77104881146471	-2.66602153203097	5.68596080116611	-0.248727500005254	1.29847804117346	1131.22830971942	28.0098609216914	25.2094344906831	25.2094344906831	18.3387718219869	15.6587636035122	15.6587636035122	15.7787270834475	15.7787270834475	14.3424039960035	14.3424039960035	12.2234594070927	12.2234594070927	-1.69	579474502.853219	27.4784161332761	8.90268098126609	3.57723850184541	234.922032385615	9.84339034864076	18.7586065372774	0	0	0	6.09324007093842	0	9.77851570501903	4.68180293514519	5.09868180830104	46.7707262121209	122.381445537345	12.0218724339097	0	14.6379275327126	6.09324007093842	0	14.7644632643934	56.6644825777909	111.854605815152	6.60688196451292	24.8066803631969	0	0	0	4.79453718407182	0	0	38.6750790824338	4.73686295380005	56.6644825777909	105.750639427404	24.8066803631969	0	0	0	77.24	6.09324007093842	9.90106457891253	0	33.1789187347322	36.1964121953199	12.841643245852	74.2761205981516	0	0	58.2040192109905	4.73686295380005	7.31547240902218	0	16.728363132043	14.7421204696523	2.13800700756441	2.97977059095722	0	14.0592405640107	19.6203591600835	0	0.848484848484848	39	1	6	5	0	5	0	1	1	6	1	6	3	5	0	5	6	7.28130000000001	151.7438	5.67778070526608
CHEMBL1644923	C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.5928650543347	-0.480229698769111	13.5928650543347	0.030176996399264	0.329690589174865	528.774	476.358	528.381474764	214	0	0.312539277482094	-0.468673635974552	0.468673635974552	0.312539277482094	0.894736842105263	1.57894736842105	2.15789473684211	16.5541740714226	9.33567477320382	2.75755287607808	-2.70473055829409	2.78814890913749	-2.64828709629561	5.76175839728371	-0.228694249542838	1.60854018813024	1016.85509427957	28.0516772849483	25.1927264535483	25.1927264535483	17.6525376379598	15.1677397491672	15.1677397491672	15.4186712394748	15.4186712394748	14.0822660068907	14.0822660068907	12.3111520853373	12.3111520853373	-1.36	190524559.591446	28.1788624527249	8.81811863160371	3.32131711713275	230.043008299988	14.5802533024408	12.0218724339097	0	0	0	11.9386105759037	9.58907436814364	0	0	0	46.7707262121209	109.539802291493	18.9456096336003	7.10979754127753	24.1693276705845	11.9386105759037	0	0	62.5823886239523	105.936699768991	13.7166795057905	12.1520402136678	0	0	0	0	0	0	36.8657838642832	19.0628002757437	62.5823886239523	99.8327333812425	12.1520402136678	0	0	0	72.83	12.0218724339097	14.6956017629844	0	51.5383509335619	23.6716241846456	51.3665729834081	19.6066392710374	0	0	48.1213588817422	9.4737259076001	11.46654186075	0	25.8798006042834	10.7457034136922	0.862395407942259	1.11469924208408	0	8.34846650441651	20.1889928387947	1.47673346137016	0.878787878787879	38	1	5	5	0	5	0	0	0	5	1	5	4	5	0	5	5	6.57700000000001	147.8808	4.17848647159523
CHEMBL3617711	C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.4125819995397	-1.13526061567123	12.4125819995397	0.038429024024149	0.21902831290953	540.785	488.369	540.381474764	218	0	0.330526181059853	-0.478070749705504	0.478070749705504	0.330526181059853	0.871794871794872	1.58974358974359	2.25641025641026	16.5336018690319	9.32002117604524	2.70491629357054	-2.72559325543494	2.7707528352441	-2.66436428346038	5.90245367484215	-0.249397681672512	1.46808176581122	1059.80385506227	28.5956473593183	25.2232555901471	25.2232555901471	18.122134224572	15.5357197902081	15.5357197902081	15.7032412558378	15.7032412558378	14.0827429336283	14.0827429336283	11.9272638017129	11.9272638017129	-1.62	301427458.122905	28.8924063221469	9.46040569518216	4.10245842940745	235.399035904889	14.9499177434815	0	0	0	0	11.9386105759037	0	9.58907436814364	0	0	46.7707262121209	122.381445537345	17.5670306830645	12.7108483522612	24.5389921116251	11.9386105759037	0	0	56.6644825777909	111.854605815152	6.60688196451292	24.3040804273355	0	0	0	0	0	0	34.8625137178463	14.3259373219437	56.6644825777909	105.750639427404	24.3040804273355	0	0	0	83.83	11.9386105759037	14.6956017629844	0	33.1789187347322	36.1964121953199	50.6769699512238	31.2563910217733	0	0	48.1213588817422	9.84339034864076	5.78631069086468	0	23.3053726291375	19.8902285038692	1.88057848622126	0.976891576703227	0	12.9804915321585	19.4301265810456	0	0.823529411764706	39	2	5	5	0	5	0	0	0	4	2	5	5	5	0	5	5	7.18890000000001	152.7106	4.58838029403677
CHEMBL3617707	C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)N(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.9912384621247	-0.217815636760251	12.9912384621247	0.021403405772319	0.226245811209858	597.925	534.421	597.475709496	244	0	0.305823174299622	-0.465060273784799	0.465060273784799	0.305823174299622	0.837209302325581	1.53488372093023	2.18604651162791	16.5339451330021	9.32002024277138	2.7051985773852	-2.72561443966751	2.77095674434146	-2.66438965469269	5.80895718315306	-0.249527824162353	1.37517474281864	1095.50459808474	31.587211190881	28.896982176514	28.896982176514	20.1088274320165	17.8788120632785	17.8788120632785	17.1506717677387	17.1506717677387	15.3986158159589	15.3986158159589	12.7647762920729	12.7647762920729	-1.36	2136223624.57379	33.0161818476497	11.4624572625272	4.95682516080764	262.514007312667	14.7433000794912	0	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	136.228919936726	24.9253249041479	19.1316699751872	19.4324647167844	11.8764850173034	0	4.89990973085048	56.6644825777909	138.543723460385	19.6963947763381	12.1520402136678	0	0	0	0	0	0	47.6832833070809	14.3259373219437	56.6644825777909	132.439757072637	12.1520402136678	0	0	0	66.84	0	14.6956017629844	0	57.8970469978876	49.285925007145	32.1041081146301	37.6772126446993	4.89990973085048	13.8474743993812	48.1213588817422	4.73686295380005	6.11273501059257	0	27.2941040378725	11.0354327851179	2.09894785956977	2.6836220982902	0	11.8928007364044	25.1323574721526	0	0.894736842105263	43	1	5	5	0	5	0	0	0	4	1	5	8	5	0	5	5	8.19670000000001	173.0968	5.01772876696043
CHEMBL3617708	C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)N3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	13.0068634621247	-0.197407473494945	13.0068634621247	0.020567737417101	0.249970627160648	595.909	534.421	595.460059432	242	0	0.305823174311496	-0.465060273784784	0.465060273784784	0.305823174311496	0.837209302325581	1.55813953488372	2.25581395348837	16.5339468031026	9.32002024625019	2.70528098913617	-2.72561442880704	2.77101979593914	-2.66438948863412	5.81094994737571	-0.249527756770744	1.21893532559544	1124.98030721901	31.0014247532541	28.3111957388871	28.3111957388871	20.1946138696434	17.9645985009054	17.9645985009054	17.6725366123915	17.6725366123915	15.7412367842257	15.7412367842257	13.1549951050087	13.1549951050087	-1.36	3546246986.56734	31.6155714365572	10.8720138946396	4.69856765487411	261.508176159138	14.7433000794912	0	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	46.7707262121209	135.223088783197	24.9253249041479	19.1316699751872	19.4324647167844	11.8764850173034	0	4.89990973085048	56.6644825777909	137.537892306856	19.6963947763381	12.1520402136678	0	0	0	0	0	0	47.6832833070809	14.3259373219437	56.6644825777909	131.433925919108	12.1520402136678	0	0	0	66.84	0	14.6956017629844	0	57.8970469978876	36.1964121953199	58.0352641723072	37.6772126446993	0	4.89990973085048	48.1213588817422	4.73686295380005	6.12836001059257	0	27.4608401489836	11.0379327851179	2.13287688966581	2.79658826531121	0	14.1680819905047	21.5253199098242	0	0.894736842105263	43	1	5	5	1	6	0	0	0	4	1	5	6	5	1	6	6	7.95070000000001	170.9828	5.08092190762393
CHEMBL1761333	C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.4993875550952	-0.95470506011567	12.4993875550952	0.019923754721509	0.269595370748435	542.801	488.369	542.397124828	220	0	0.305891007078143	-0.48121892883051	0.48121892883051	0.305891007078143	0.846153846153846	1.56410256410256	2.23076923076923	16.5341316002002	9.32002032753403	2.70500314217239	-2.72561359057438	2.7708128780278	-2.66438678794727	5.76049327451641	-0.249528735421054	1.45009090150287	1017.05580464066	28.5956473593183	25.4827686141409	25.4827686141409	18.122134224572	15.8321429688717	15.8321429688717	15.9783816719382	15.9783816719382	14.2824682118185	14.2824682118185	12.030349368691	12.030349368691	-1.36	301427458.122905	29.1433252405459	9.59651023512734	4.17328404478737	236.088638937074	14.9499177434815	0	0	0	0	11.9386105759037	9.58907436814364	0	0	0	46.7707262121209	122.381445537345	5.41499046939678	25.5524915981132	24.5389921116251	11.9386105759037	0	0	56.6644825777909	124.696249061004	6.60688196451292	12.1520402136678	0	0	0	0	0	0	34.8625137178463	14.3259373219437	56.6644825777909	118.592282673256	12.1520402136678	0	0	0	83.83	5.96930528795185	14.6956017629844	0	51.9898672685361	36.1964121953199	32.1041081146301	37.6772126446993	0	0	48.1213588817422	9.84339034864076	5.87311624642023	0	23.4789837402486	19.981209406647	1.96672494754566	1.41369185511002	0	10.9962691856948	19.5400046183337	0	0.882352941176471	39	2	5	5	0	5	0	0	0	4	2	5	6	5	0	5	5	7.41290000000001	152.8046	4.90308998699194
CHEMBL1164178	C=C(C)[C@@H]1CC[C@]2(COC(=O)n3ccnn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.7814708884286	-0.419673157546343	12.7814708884286	0.01560122971198	0.410006396271917	537.789	486.381	537.393042492	216	0	0.435631236498737	-0.447262805580079	0.447262805580079	0.435631236498737	0.974358974358974	1.74358974358974	2.43589743589744	16.552027979752	9.32002496687952	2.70519485201556	-2.72555897659176	2.77080774703578	-2.6644526591161	5.68376929381371	-0.248881227379581	1.32824748559783	1131.22830971941	28.0098609216914	25.2094344906831	25.2094344906831	18.3007670195261	15.6706431552809	15.6706431552809	15.8261668486045	15.8261668486045	14.311561673047	14.311561673047	12.1021622345958	12.1021622345958	-1.69	562949904.037395	27.4784161332761	8.90268098126609	3.64359899284771	234.89048595402	9.84339034864076	0	0	0	0	6.09324007093842	0	4.79453718407182	4.68180293514519	5.09868180830104	51.9841113077757	122.381445537345	5.41499046939678	25.1045354954874	14.6379275327126	6.09324007093842	0	14.9938698391011	56.6644825777909	111.854605815152	6.60688196451292	24.5457273568939	0	0	0	4.79453718407182	0	0	38.9044856571414	4.73686295380005	56.6644825777909	105.750639427404	24.5457273568939	0	0	0	77.24	6.09324007093842	9.90106457891253	0	33.1789187347322	36.1964121953199	32.1041081146301	48.5558591514576	6.19684357161308	0	58.4334257856981	4.73686295380005	7.19700450070127	0	12.7814708884286	18.6329198248468	2.13473175609761	2.89302713207857	0	14.1860902043089	19.7580890268716	0	0.848484848484848	39	1	6	5	0	5	0	1	1	6	1	6	3	5	0	5	6	7.28130000000001	151.7438	5.32790214206428
CHEMBL1164907	C=C(COC)[C@@H]1CC[C@]2(COC(=O)n3ccnn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	12.8639660419843	-0.437827735735643	12.8639660419843	0.031531868129506	0.389313195929418	567.815	514.391	567.403607176	228	0	0.43563123649883	-0.447262805524007	0.447262805524007	0.43563123649883	0.975609756097561	1.75609756097561	2.46341463414634	16.552143891294	9.31997959462523	2.70619243850147	-2.72560107654471	2.77107064521292	-2.66472303046969	5.68379186175207	-0.248969618417268	1.33741400314107	1166.68510435308	29.4240744840645	26.3247895623335	26.3247895623335	19.3387718219869	16.2211199709328	16.2211199709328	16.0710751705406	16.0710751705406	14.5326925318903	14.5326925318903	12.2997288020396	12.2997288020396	-1.73	1546411375.09383	29.3466668423619	9.90204429310133	4.06628109425522	246.368973297924	14.5802533024408	0	0	0	0	6.09324007093842	0	4.79453718407182	4.68180293514519	5.09868180830104	46.4110067777065	121.030812867723	12.5247880106743	31.7114174600003	19.3747904865126	6.09324007093842	0	14.9938698391011	56.6644825777909	104.930868615462	20.3235614703034	24.5457273568939	0	0	0	4.79453718407182	0	0	52.6211651629319	9.4737259076001	56.6644825777909	98.8269022277132	24.5457273568939	0	0	0	86.47	6.09324007093842	9.90106457891253	0	33.1789187347322	42.8032941598328	32.1041081146301	48.5558591514576	13.3066411128906	0	51.5096885860075	9.4737259076001	12.8363119570579	0	12.8639660419843	18.6808006665326	1.86097279450815	2.61563443817568	0	13.8416342932618	18.1139233182609	1.77008982355204	0.852941176470588	41	1	7	5	0	5	0	1	1	7	1	7	5	5	0	5	6	6.90780000000001	157.9458	5.58502665202918
CHEMBL2386784	C=C(c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(F)cc1OC	13.9282477171564	-0.513155530603222	13.9282477171564	0.101288580246914	0.758611458978782	348.37	327.202	348.137301992	134	0	0.202799030970436	-0.495998738124938	0.495998738124938	0.202799030970436	0.72	1.24	1.68	19.142261458149	9.97122854087686	2.18591256188333	-2.17057580168661	2.42207492877148	-1.9934489038728	5.83522706089959	0.324006862322195	2.61305523159644	760.619299126666	18.5601134533856	14.9357137832736	14.9357137832736	11.9974622203422	7.41379888233536	7.41379888233536	5.07960617814301	5.07960617814301	3.81223235570376	3.81223235570376	2.50710390712955	2.50710390712955	-2.89	358109.657039167	18.4486808635014	7.78742743795085	3.47362873651279	146.086750644614	23.6843147690002	5.74951183328391	23.0657563408976	5.74951183328391	0	0	0	4.39041504767482	0	0	6.5789356835985	29.3356572271511	11.6298185601586	35.5489877063877	28.0747298166751	5.57310453006927	0	0	0	0	35.5489877063877	47.7885277818848	0	28.7475591664195	23.6843147690002	4.39041504767482	28.7475591664195	0	35.5489877063877	0	5.8172208410459	11.126902983394	30.8444039574449	0	5.57310453006927	0	46.15	5.8172208410459	4.39041504767482	0	5.74951183328391	39.6980548465989	0	41.6153547748493	18.1991012053848	0	6.5789356835985	23.6843147690002	40.317211068503	0	0	0	1.89434004157218	1.39307788251511	6.32831231103553	0	4.10525273998488	7.46180595638929	0.263157894736842	25	0	5	0	0	0	2	0	2	5	0	6	7	0	0	0	2	3.9302	93.7380000000001	5.64975198166584
CHEMBL2386785	C=C(c1ccc(OC)c(O)c1)c1cc(F)c(F)c(OC)c1F	14.2161219765684	-1.40821468698182	14.2161219765684	0.06264172335601	0.870853429845433	310.271	297.167	310.081678936	116	0	0.203208282167853	-0.50423997360094	0.50423997360094	0.203208282167853	1.04545454545455	1.72727272727273	2.27272727272727	19.1605672221366	9.97747469076867	2.21477786961766	-2.1271748790939	2.35243285364734	-2.01289965420545	5.79799493488515	0.345880158525491	2.54493183830623	741.901269516263	16.4387931098259	11.9141114534004	11.9141114534004	10.4002845653655	6.18423591015089	6.18423591015089	4.43234451490755	4.43234451490755	3.17247508722861	3.17247508722861	2.01257639382402	2.01257639382402	-2.63	72862.9275133159	15.7530943933885	6.00923529460873	2.59286705300067	124.776593170952	14.5802533024408	0	28.8829771819435	5.8172208410459	0	0	0	8.78083009534964	4.39041504767482	0	12.6453027520601	29.3356572271511	5.563451491697	14.2195950825551	27.7514984454653	5.57310453006927	0	0	0	0	14.2195950825551	59.4229694639766	0	17.2485354998517	9.4737259076001	13.1712451430245	17.2485354998517	0	19.3261224773958	0	17.4516625231377	11.126902983394	30.8444039574449	0	5.57310453006927	0	38.69	23.2011743564216	18.2777725378652	0	22.6355796883341	11.6298185601586	7.10979754127753	25.3088987466624	0	0	11.3157986373985	4.73686295380005	50.6502403735701	0	0	9.73728510540018	0.123362150415723	-4.52051002795772	4.93459656084656	0	3.66221419123205	2.4128116464931	0.125	22	1	3	0	0	0	2	0	2	3	1	6	4	0	0	0	2	3.8882	75.6628	6.85387196432176
CHEMBL498271	C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1	9.93534579110698	0.054251543209877	9.93534579110698	0.054251543209877	0.88385909653196	316.353	296.193	316.13107374	122	0	0.202799030823062	-0.50423997363546	0.50423997363546	0.202799030823062	0.782608695652174	1.34782608695652	1.78260869565217	16.5302780977291	9.98092543058438	2.15503982177379	-2.15451692697909	2.40932651861158	-1.9709065814907	5.81075341906864	0.324017358379579	2.48510182006341	696.342151264342	16.9827631841959	13.6740648844901	13.6740648844901	11.0487738153585	6.91938434121827	6.91938434121827	4.77919647588081	4.77919647588081	3.54050343063969	3.54050343063969	2.29968487982525	2.29968487982525	-2.82	143056.741469765	16.5487980447284	6.95981810923722	3.18186515781335	135.23696164998	24.0539792100409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	12.6453027520601	40.9654757873097	0	28.4391901651101	24.0539792100409	5.57310453006927	0	0	0	0	28.4391901651101	48.0376740093005	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	33.5457175599508	0	0	11.126902983394	36.9107710259065	0	5.57310453006927	0	57.15	0	5.10652739484071	0	5.74951183328391	28.5711518632049	11.126902983394	7.10979754127753	33.4621267607558	18.1991012053848	6.5789356835985	18.9474518152002	21.0647326994261	0	0	9.93534579110698	2.26744992441421	2.06539728262492	8.73431500377929	0	4.0942507558579	6.17184187612398	0.222222222222222	23	1	5	0	0	0	2	0	2	5	1	5	6	0	0	0	2	3.4881	88.8928	9
CHEMBL846	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	10.1268863377722	-0.615156920679576	10.1268863377722	0.374345946712018	0.519991905035097	416.646	372.294	416.329045268	170	0	0.081130236249502	-0.392669570141623	0.392669570141623	0.081130236249502	1.23333333333333	1.96666666666667	2.66666666666667	16.2858753085624	9.60422916648627	2.49984901544352	-2.44236586732429	2.59511210859266	-2.35682191300893	5.38317146274128	0.059619017114399	1.7009505519737	682.711972628049	22.1040835277556	19.6612672638793	19.6612672638793	14.0096743651066	12.183329016419	12.183329016419	11.3459206697762	11.3459206697762	8.43703013980587	8.43703013980587	6.73706972644372	6.73706972644372	-0.9	3363116.53109312	23.7566309281335	9.30257301400553	5.28536937308356	183.524144701589	15.3195821845221	0	0	0	0	0	0	0	0	0	50.9931980725688	93.1081434278828	6.42082162292601	17.8089835864803	15.3195821845221	0	0	0	23.168708607881	109.712148614503	0	35.4502894874741	0	0	0	0	0	0	33.1285657710024	0	23.168708607881	91.9031650280226	35.4502894874741	0	0	0	60.69	17.8089835864803	15.3195821845221	0	0	30.0924458075716	29.9057583521519	38.5249297375561	5.57310453006927	13.8474743993812	32.5784502966475	0	0	0	0	30.1976964110944	3.167113277656	2.10551397697253	0	13.8601323256546	12.8362106752892	0	0.777777777777778	30	3	3	3	0	3	0	0	0	3	3	3	6	3	0	3	3	5.70470000000001	124.0384	4.76384122684158
CHEMBL4068172	C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	10.1268863377722	-0.615156920679576	10.1268863377722	0.374345946712018	0.519991905035097	416.646	372.294	416.329045268	170	0	0.081130236249502	-0.392669570141623	0.392669570141623	0.081130236249502	1.23333333333333	1.96666666666667	2.66666666666667	16.2858753085624	9.60422916648626	2.49984901544352	-2.44236586732428	2.59511210859266	-2.35682191300894	5.38317146274128	0.059619017114397	1.7009505519737	682.711972628049	22.1040835277556	19.6612672638793	19.6612672638793	14.0096743651066	12.183329016419	12.183329016419	11.3459206697762	11.3459206697762	8.43703013980587	8.43703013980587	6.73706972644372	6.73706972644372	-0.9	3363116.53109312	23.7566309281335	9.30257301400553	5.28536937308356	183.524144701589	15.3195821845221	0	0	0	0	0	0	0	0	0	50.9931980725688	93.1081434278828	6.42082162292601	17.8089835864803	15.3195821845221	0	0	0	23.168708607881	109.712148614503	0	35.4502894874741	0	0	0	0	0	0	33.1285657710024	0	23.168708607881	91.9031650280226	35.4502894874741	0	0	0	60.69	17.8089835864803	15.3195821845221	0	0	30.0924458075716	29.9057583521519	38.5249297375561	5.57310453006927	13.8474743993812	32.5784502966475	0	0	0	0	30.1976964110944	3.167113277656	2.10551397697253	0	13.8601323256546	12.8362106752892	0	0.777777777777778	30	3	3	3	0	3	0	0	0	3	3	3	6	3	0	3	3	5.70470000000001	124.0384	4.79048498545737
CHEMBL4068950	C=C1C(=C(SC)SC)CC[C@]2(CO)c3ccc(C(C)C)c(OC)c3CC[C@@H]12	10.6144266502897	-0.2233309712774	10.6144266502897	0.175610355253212	0.661588935454372	404.641	372.385	404.184372264	148	0	0.125292124049926	-0.496165678017203	0.496165678017203	0.125292124049926	1.2962962962963	2	2.55555555555556	32.2167172395227	9.54885205427792	2.4881984201839	-2.49705038228694	2.56175715069802	-2.46188340151123	8.21244428240409	0.118419766633798	2.13302090154073	759.887007669764	19.7672202345721	17.2240002307693	18.8569933926248	12.9442546397355	9.7607698612211	12.2102596040043	7.97386417979344	9.86527571785169	6.53223470365951	8.76661560728345	5.18185506677719	6.8076338559977	-0.84	1134139.290345	20.883039611312	8.26234437167167	3.27837807289756	172.398549725246	9.84339034864076	5.74951183328391	0	0	0	0	0	0	0	23.5237698987822	32.559144219903	77.8672004862792	9.65215896710761	13.7166795057905	9.84339034864076	23.5237698987822	0	0	5.91790604616139	50.8636574066435	26.2282178728133	50.7854018534621	0	5.74951183328391	4.73686295380005	0	5.74951183328391	23.5237698987822	31.334745267654	11.8358120923228	5.91790604616139	55.7181997894117	34.0950473783711	0	0	0	29.46	0	5.10652739484071	0	12.0218724339097	11.8358120923228	31.4327983249879	32.0737320329403	7.10979754127753	23.5237698987822	45.0706825869258	4.73686295380005	7.25491394307953	3.64431491398212	0	10.6144266502897	6.30134081899008	1.77029833113482	4.47923380154531	8.28114530778131	9.12350816690057	1.78081806629651	0.565217391304348	27	1	2	2	0	2	1	0	1	4	1	4	5	1	0	1	3	5.89870000000001	120.0878	4.29990229538695
CHEMBL4095480	C=C1C(=C(SC)SC)CC[C@]2(COCOCC)c3ccc(C(C)C)c(OC)c3CC[C@@H]12	6.14790863567649	-0.073428760393046	6.14790863567649	0.073428760393046	0.29332995529087	462.721	424.417	462.226237076	172	0	0.146232786126334	-0.496165678012144	0.496165678012144	0.146232786126334	1.19354838709677	1.93548387096774	2.54838709677419	32.216717809445	9.54832986590926	2.49472010175651	-2.50380962926653	2.5658244972308	-2.47034266345477	8.21244817721311	-0.075271052922414	2.09796405433918	824.186135950067	22.5956473593183	20.0074967785702	21.6404899404257	14.9442546397355	11.3063494147701	13.7558391575532	8.77486241933886	10.6662739573971	6.98050434447535	9.21488524809928	5.52399586322627	7.14977465244678	-0.88	7888255.78209058	24.7563512295889	10.8253863784584	4.61552877051275	196.926232775253	14.2105888614001	12.5424541393837	0	0	0	0	0	0	0	23.5237698987822	32.559144219903	84.7909376859698	16.2590409316205	13.7166795057905	14.2105888614001	23.5237698987822	0	0	5.91790604616139	57.7873946063341	39.628042143426	50.7854018534621	0	5.74951183328391	4.73686295380005	0	5.74951183328391	23.5237698987822	39.628042143426	21.3095379999229	5.91790604616139	62.6419369891023	34.0950473783711	0	0	0	27.69	0	0	0	5.41499046939678	31.8425183274484	31.4327983249879	32.0737320329403	0	37.5573046397504	45.0706825869258	14.2105888614001	19.0674464533416	3.70053186038215	0	0	6.76566093296568	1.89813388362946	4.63270681111951	8.56712281567305	12.8032116056809	1.81518563720764	0.615384615384615	31	0	3	2	0	2	1	0	1	5	0	5	9	1	0	1	3	6.91700000000001	135.447	4.71287037928089
CHEMBL4100531	C=C1C(=O)CC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12	12.0454759983016	0.029133125472412	12.0454759983016	0.029133125472412	0.748275710095465	298.426	272.218	298.193280072	118	0	0.15811721920024	-0.496165692102767	0.496165692102767	0.15811721920024	1.31818181818182	2.04545454545455	2.68181818181818	16.4664040253409	9.56134595282166	2.46485715081576	-2.46942801665449	2.52626218335539	-2.42972725324304	5.96385115708234	-0.117885262366726	2.15504142498505	641.352483865045	16.0685496218228	14.161431563619	14.161431563619	10.3969012605111	8.32036797845134	8.32036797845134	7.32599515703214	7.32599515703214	5.83466863296979	5.83466863296979	4.51560862734778	4.51560862734778	-1.57	90835.8379662884	15.3304682721238	5.25752281972005	2.03685631576414	133.114394711357	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	39.4828814195936	53.3617359662611	11.8358120923228	7.10979754127753	9.53140013787187	5.78324494636494	0	0	5.91790604616139	57.7873946063341	7.10979754127753	40.975128825682	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	12.8930424876425	16.6303492763946	5.91790604616139	62.6419369891023	24.284774350591	0	0	0	26.3	0	4.79453718407182	0	17.1161414619231	12.3387276690874	30.5850812321312	16.690354475091	7.10979754127753	0	39.4828814195936	4.73686295380005	5.78837789745528	0	12.0454759983016	0	4.88428524187453	2.06565964348702	4.49759448223734	3.5315729717813	10.8266746011357	1.77702583039389	0.55	22	0	2	2	0	2	1	0	1	2	0	2	2	1	0	1	3	4.5578	89.6270000000001	5.13786862068696
CHEMBL4081572	C=C1C(=O)CC[C@]2(C)c3cccc(OC)c3CC[C@@H]12	11.9020494771983	0.048726851851852	11.9020494771983	0.048726851851852	0.71948650414075	256.345	236.185	256.14632988	100	0	0.158117219200189	-0.496467154016186	0.496467154016186	0.158117219200189	1.36842105263158	2.15789473684211	2.89473684210526	16.4658367621728	9.56382295298766	2.46060784874643	-2.46602450941409	2.51503610003413	-2.42840417248536	5.96364053929597	-0.117884293376516	2.13399738322322	558.380534395884	13.6209558646301	11.661431563619	11.661431563619	9.07553405546521	6.9603256388106	6.9603256388106	5.94352953200049	5.94352953200049	5.07053612702021	5.07053612702021	3.94054083730988	3.94054083730988	-1.57	25647.0844914248	12.4631239078535	4.22440463877975	1.65761913709432	114.019568368168	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	25.6354070202123	47.9467454968643	11.8358120923228	7.10979754127753	9.53140013787187	5.78324494636494	0	0	5.91790604616139	38.0220141607914	7.10979754127753	41.4780444024466	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	12.8930424876425	16.6303492763946	5.91790604616139	37.3131050518626	30.3511414190526	0	0	0	26.3	0	4.79453718407182	0	11.1982354157617	12.3387276690874	30.5850812321312	11.126902983394	7.10979754127753	6.06636706846161	25.6354070202123	4.73686295380005	5.49592419375157	0	11.9020494771983	0	3.56712396069539	1.54339304085832	6.29453955656337	3.54019912131519	6.34391148589065	1.72952583039389	0.470588235294118	19	0	2	2	0	2	1	0	1	2	0	2	1	1	0	1	3	3.4344	75.5380000000001	5.30016227413275
CHEMBL250908	C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)O	11.2882974372409	-1.01219168055703	11.2882974372409	0.08192868981334	0.410733788065522	254.326	232.15	254.151809184	102	0	0.334244590153235	-0.480674313781858	0.480674313781858	0.334244590153235	1.27777777777778	1.88888888888889	2.5	16.5523406504877	9.9333825086669	2.42381831642601	-2.13077227476796	2.29848256619337	-2.24261756994243	5.97264555432253	-0.144230879557703	2.30402568046223	321.755681117155	13.5436055954405	10.9835132547632	10.9835132547632	8.57458606266997	6.70127355860793	6.70127355860793	4.84134936331992	4.84134936331992	3.37604944500232	3.37604944500232	2.29208978828003	2.29208978828003	-1.32	9955.61883964306	14.7399520383693	7.18918424313394	3.85946049464024	108.018887511062	9.84339034864076	12.0218724339097	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	45.6067809979192	12.841643245852	5.57310453006927	0	19.4324647167844	11.9386105759037	0	0	5.91790604616139	57.973454947921	0	12.1520402136678	0	0	0	0	0	0	23.1491043584927	14.3259373219437	5.91790604616139	51.8694885601727	12.1520402136678	0	0	0	63.6	23.9604830098134	9.58907436814364	0	5.57310453006927	6.42082162292601	19.262464868778	19.262464868778	0	0	13.5026728832891	9.84339034864076	5.05592435122197	0	22.3372430226299	9.05146894696813	0.08192868981334	-2.42281687186404	0	6.89371985092629	5.66919867697104	0	0.714285714285714	18	1	4	0	1	1	0	0	0	3	1	4	8	0	1	1	1	2.9194	68.1388	4.46470587995723
CHEMBL558927	C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12	11.8352097505669	-0.308748110355253	11.8352097505669	0.024709467120182	0.484991364702163	244.29	228.162	244.109944372	94	0	0.333963520816062	-0.453767872014651	0.453767872014651	0.333963520816062	1.44444444444444	2.16666666666667	2.88888888888889	16.5507588401424	9.62269801721924	2.50776523871799	-2.41846073564918	2.52053862877535	-2.3868589275789	6.05642106578317	-0.138250864024469	2.1269811357815	537.941968312961	13.0769857902601	10.6554662917097	10.6554662917097	8.43817615439532	6.28479697278764	6.28479697278764	5.65004195488364	5.65004195488364	4.55988098484545	4.55988098484545	3.44012762064852	3.44012762064852	-1.64	14597.3592373463	11.4503925840489	3.4363434308717	1.30251964214424	106.198727501836	4.73686295380005	6.1039663877483	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	19.578692990123	31.4145050824458	22.4791055756967	0	14.3259373219437	11.7525502343168	0	0	11.3328965155582	32.7930840329816	0	35.4502894874741	0	0	0	0	0	0	17.8565166220651	14.3259373219437	11.3328965155582	26.6891176452333	35.4502894874741	0	0	0	43.37	0	9.58907436814364	0	29.1894131376233	5.57310453006927	23.9878523059906	0	6.07602010683388	12.9997573065245	13.5026728832891	4.73686295380005	5.44849537037037	0	23.4954303665911	0	2.12884448223734	-0.233274754346182	0	5.14553193499622	7.76497260015117	0	0.466666666666667	18	0	3	2	1	3	0	0	0	3	0	3	0	1	1	2	3	2.3397	66.698	4.8847224086041
CHEMBL561201	C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12	12.2166227324263	-0.744430272108843	12.2166227324263	0.034803949357521	0.547924149106763	304.342	284.182	304.13107374	118	0	0.333963189299099	-0.458900988380033	0.458900988380033	0.333963189299099	1.40909090909091	2.09090909090909	2.72727272727273	16.5597278971701	9.81154333041448	2.54879749229292	-2.34716697123476	2.51336783834587	-2.39530000875153	5.99745256324882	-0.160992711127056	2.0864444209218	628.960555322041	16.2316863286394	13.1017193846344	13.1017193846344	10.2427066070356	7.57563775620724	7.57563775620724	6.66285313285527	6.66285313285527	5.29770662792904	5.29770662792904	4.10719969867041	4.10719969867041	-1.91	83210.45688064	15.0037687484079	4.7963326720605	2.02418819126484	128.893282092364	9.4737259076001	11.705017198732	5.78324494636494	0	0	11.9386105759037	9.58907436814364	4.79453718407182	0	0	6.5789356835985	37.8353267053718	30.7534754450087	0	23.8573374598156	17.7218555222686	0	0	11.8358120923228	51.7386936665819	0	23.2982492738063	0	0	0	0	0	0	29.4268727210006	23.8573374598156	11.8358120923228	40.0336764678499	23.2982492738063	0	0	0	69.67	11.705017198732	14.3836115522155	0	29.5576676145914	30.4086739289166	5.57310453006927	6.92373719969062	6.92373719969062	6.92373719969062	6.5789356835985	9.4737259076001	11.1005779950869	0	35.5884447698833	0	1.17362622826909	-1.06977544721592	0	1.10224348072562	8.85488297325103	0	0.588235294117647	22	0	5	2	1	3	0	0	0	5	0	5	1	1	1	2	3	2.1053	77.729	4.84133601918601
CHEMBL2332132	C=C1C(=O)O[C@@H]2C[C@H]3[C@]4(C)CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]4(C)CC[C@]34C[C@]4(CCC(=O)OC)[C@H]12	12.6853671960926	-0.243740551776266	12.6853671960926	0.024701878444524	0.309456982109027	496.688000000001	452.336	496.318874508	198	0	0.333643627271261	-0.468995167101401	0.468995167101401	0.333643627271261	1.19444444444444	1.91666666666667	2.58333333333333	16.5511676026731	9.43180668185728	2.82723170264859	-2.60832862766679	2.87581577622773	-2.56019635234699	5.9132698542826	-0.157960667974888	1.46379758997472	1037.56610271286	26.2587840661348	23.0764108793225	23.0764108793225	16.8486440758886	13.9942878322339	13.9942878322339	13.6496563126483	13.6496563126483	12.115555905466	12.115555905466	10.4359806289257	10.4359806289257	-1.91	83933708.224277	25.7275594385105	8.29575004709037	3.29050199925887	215.990809386858	9.4737259076001	6.1039663877483	5.78324494636494	0	0	11.9386105759037	9.58907436814364	4.79453718407182	0	0	32.9232518127396	104.282925882769	24.3326538220827	7.10979754127753	23.8573374598156	17.7218555222686	0	0	45.3315860622327	98.5100469925355	7.10979754127753	23.8011648505709	0	0	0	0	0	0	30.9356194512945	23.8573374598156	45.3315860622327	92.4060806047872	23.8011648505709	0	0	0	69.67	0	14.3836115522155	0	51.4036898337655	36.1684659144055	50.5188558905514	7.10979754127753	6.07602010683388	13.8474743993812	27.3501472826704	9.4737259076001	10.9708186952553	0	37.551336408121	0	2.00836713602273	1.15374413324144	0	9.95079473537302	15.41498211744	1.44995677454647	0.774193548387097	36	0	5	4	1	5	0	0	0	5	0	5	7	4	1	5	5	6.21170000000001	137.741	4.45593195564972
CHEMBL4175317	C=C1C(=O)O[C@@H]2[C@H]1C(=O)O[C@@H]2CCCCCC	11.5957132621567	-0.556782276182078	11.5957132621567	0.246350177416646	0.417286618616145	238.283	220.139	238.120509056	94	0	0.334385012842936	-0.457806650714034	0.457806650714034	0.334385012842936	1.17647058823529	1.94117647058824	2.64705882352941	16.6122087466152	9.94571990642415	2.54069690041708	-2.1427621426945	2.37736786804648	-2.24545864319405	5.99002504334283	-0.149225337666518	1.90883751537174	347.328625170445	12.4138490834436	10.1076846565436	10.1076846565436	8.14706570774141	6.25082649981874	6.25082649981874	4.6975072547769	4.6975072547769	3.43934635119744	3.43934635119744	2.44455340661826	2.44455340661826	-1.32	9241.97136455795	12.1452393193359	4.89930925858291	2.21004169357098	100.967425720447	9.4737259076001	12.0218724339097	6.1039663877483	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	32.7651377520671	12.841643245852	5.57310453006927	0	19.0628002757437	11.9386105759037	0	0	5.91790604616139	51.2357780898173	0	12.1520402136678	0	0	0	0	0	0	24.1465433514003	19.0628002757437	5.91790604616139	39.0278453143207	12.1520402136678	0	0	0	52.6	17.9911777218615	9.58907436814364	0	17.6463762057694	0	19.262464868778	12.841643245852	0	0	13.5026728832891	9.4737259076001	10.4035886715797	0	22.9212673568815	0	0.246350177416646	-1.36090290900311	0	4.54542787330982	5.74426882981537	0	0.692307692307692	17	0	4	0	2	2	0	0	0	4	0	4	5	0	2	2	2	1.98	61.149	5.19382002601611
CHEMBL1957345	C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)C2	12.5466957330772	-0.651015565948601	12.5466957330772	0.036180555555556	0.566654373875266	346.467	316.227	346.21440944	138	0	0.334025025773175	-0.480821401934799	0.480821401934799	0.334025025773175	1.12	1.8	2.48	16.5562881258418	9.37993218110808	2.67403790499537	-2.66801087640781	2.70914566705835	-2.63831081960787	5.90658443646006	-0.212998793060314	1.80215514112992	668.807200480795	18.2507123766271	15.6906200359497	15.6906200359497	11.5744038232052	9.7361742321376	9.7361742321376	9.91540843608039	9.91540843608039	8.64522542127483	8.64522542127483	7.50803294376255	7.50803294376255	-1.32	327526.050070463	17.1118178242213	4.89215165112575	1.99768880142254	149.555988851251	9.84339034864076	5.60105081098369	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	19.9234945062151	76.0440283215829	10.988094999466	5.41499046939678	19.4324647167844	11.9386105759037	0	0	28.0807835005131	77.7388353934637	0	12.1520402136678	0	0	0	0	0	0	22.6461887817281	14.3259373219437	28.0807835005131	72.13778458248	12.1520402136678	0	0	0	63.6	11.3842957573486	14.6956017629844	0	28.3182430838905	11.4910105762307	51.3665729834081	0	0	6.92373719969062	20.4264100829797	4.73686295380005	5.71625261138406	0	24.6683117467666	9.96494320567733	-0.595606339758125	-0.358947218547913	0	7.28317747700932	10.4885351841354	0	0.80952380952381	25	1	4	3	1	4	0	0	0	3	1	4	1	3	1	4	4	4.3357	93.8358000000001	4.25018641470706
CHEMBL1957346	C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OC)C2	12.7118937914672	-0.416052177815571	12.7118937914672	0.042986111111111	0.512844840468895	360.494	328.238	360.230059504	144	0	0.334025025773175	-0.468587261524925	0.468587261524925	0.334025025773175	1.11538461538462	1.80769230769231	2.5	16.5566618253821	9.37982842615324	2.6753107742955	-2.66883393702055	2.71013891769236	-2.63904438751058	5.90672921713737	-0.213707638084948	1.78389935104269	683.629732496446	18.9578191578136	16.6516547309136	16.6516547309136	12.112408625666	10.1249398700834	10.1249398700834	10.1018374954691	10.1018374954691	8.80836718577169	8.80836718577169	7.72952974353553	7.72952974353553	-1.32	570221.047356891	18.0624384376357	5.35790865276339	2.07474923270089	156.240242442958	9.4737259076001	5.60105081098369	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	19.9234945062151	76.0440283215829	10.988094999466	12.5247880106743	19.0628002757437	11.9386105759037	0	0	28.0807835005131	77.7388353934637	7.10979754127753	12.1520402136678	0	0	0	0	0	0	24.6494589281649	19.0628002757437	28.0807835005131	72.13778458248	12.1520402136678	0	0	0	52.6	5.41499046939678	9.58907436814364	0	28.3696423256809	17.4089166223921	51.3665729834081	7.10979754127753	0	0	27.3501472826704	9.4737259076001	10.9796882690238	0	25.324911838594	0	-0.187923765957	0.441968944213488	0	7.81911765400605	10.7800938261107	1.50880990067566	0.818181818181818	26	0	4	3	1	4	0	0	0	4	0	4	1	3	1	4	4	4.4241	98.2160000000001	4.46584692581494
CHEMBL1957347	C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCCC)C2	13.1020326803561	-0.415635511148904	13.1020326803561	0.01041371409675	0.492182995408049	388.548	352.26	388.261359632	156	0	0.334025025773175	-0.465277885683934	0.465277885683934	0.334025025773175	1.14285714285714	1.85714285714286	2.57142857142857	16.5568824302698	9.379804000686	2.67580403610041	-2.66904079191119	2.71044287171212	-2.63944144186278	5.9067641705045	-0.214413180248201	1.71397405479811	713.393709273327	20.3720327201867	18.0658682932867	18.0658682932867	13.112408625666	11.2124734954009	11.2124734954009	10.7461750627665	10.7461750627665	9.06025234641787	9.06025234641787	7.85599958438595	7.85599958438595	-1.32	1506465.38077204	19.9732193169186	6.33756104771018	2.54923173956458	168.970126671752	9.4737259076001	5.60105081098369	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	26.8472317059058	82.4648499445089	10.988094999466	12.0218724339097	19.0628002757437	11.9386105759037	0	0	28.0807835005131	91.0833942160803	6.60688196451292	12.1520402136678	0	0	0	0	0	0	24.1465433514003	19.0628002757437	28.0807835005131	85.4823434050966	12.1520402136678	0	0	0	52.6	5.41499046939678	9.58907436814364	0	28.3696423256809	24.015798586905	57.7873946063341	0	0	6.92373719969062	27.3501472826704	9.4737259076001	11.4475573511849	0	25.7869632021488	0	-0.190402684770469	0.49980481924047	0	8.71317431849155	13.4095696603714	0	0.833333333333333	28	0	4	3	1	4	0	0	0	4	0	4	3	3	1	4	4	5.2043	107.45	4.18475440808344
CHEMBL1957344	C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCc1ccccc1)C2	13.5164615352314	-0.485466506046863	13.5164615352314	0.001084419879063	0.431037701613281	436.592	400.304	436.261359632	172	0	0.334025025773175	-0.460392569382947	0.460392569382947	0.334025025773175	1.0625	1.78125	2.53125	16.5569056994344	9.37980141690599	2.67607804416196	-2.66902796210007	2.71074774209759	-2.63930724904919	5.90683616050734	-0.214739077514026	1.43547131361578	953.438876289438	22.7778101141225	19.7455128580483	19.7455128580483	15.130046715871	12.2696037073306	12.2696037073306	11.6719870444855	11.6719870444855	9.83572624096283	9.83572624096283	8.38435593254309	8.38435593254309	-2.1	15068230.0456858	21.7303878316409	7.1991733897421	3.00982302191093	191.297336649023	9.4737259076001	12.2079327754966	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	50.2553298485232	81.6074798132799	10.988094999466	5.41499046939678	19.0628002757437	11.9386105759037	0	0	28.0807835005131	84.3457173579766	0	48.0473270476728	0	0	0	0	0	0	17.5396613868874	25.6696822402567	28.0807835005131	77.701236074177	42.4838755559758	0	0	0	52.6	5.41499046939678	9.58907436814364	0	34.2875483718423	18.0978925407436	56.9300244751051	0	0	30.331835342308	27.3501472826704	9.4737259076001	11.7141466206862	0	26.3030630788188	0	0.663562395487936	0.364419448539824	9.91737604628178	7.66625530257307	11.2045104409458	0	0.642857142857143	32	0	4	3	1	4	1	0	1	4	0	4	3	3	1	4	5	5.99450000000001	122.438	4.05178270644003
CHEMBL1957335	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	12.3866957330772	-1.15297819822373	12.3866957330772	0.080461073318216	0.561935376386021	348.439	320.215	348.193673996	138	0	0.3364076318698	-0.48082140184297	0.48082140184297	0.3364076318698	1.16	1.84	2.52	16.5609926248926	9.41531325303349	2.6828063453257	-2.65590602708741	2.67449131170484	-2.67634207905	5.91231150252633	-0.247303124673356	1.76457928537082	670.997663986965	18.2507123766271	15.1378336314497	15.1378336314497	11.5744038232052	9.45978102988758	9.45978102988758	9.40572223745409	9.40572223745409	8.29492838568489	8.29492838568489	7.02083589613597	7.02083589613597	-1.36	330044.822920364	17.0738662987312	4.8738689984083	1.98874125765692	147.98528048905	14.9499177434815	5.60105081098369	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	19.9234945062151	56.7815634528049	12.3387276690874	16.5891458104497	24.5389921116251	11.9386105759037	0	0	22.6657930311163	76.4161490047567	0	12.1520402136678	0	0	0	0	0	0	33.3537669875525	14.3259373219437	22.6657930311163	65.2140473827893	12.1520402136678	0	0	0	83.83	28.5557026672679	19.8021291578251	0	22.8239070917888	25.683286491704	25.683286491704	0	0	6.92373719969062	13.5026728832891	4.73686295380005	5.92314909297052	0	24.4416743819569	20.8531129299809	-2.52350204973965	-0.995407546506258	0	5.6111731675695	7.85646669043472	0	0.8	25	2	5	3	1	4	0	0	0	4	2	5	1	3	1	4	4	3.0605	90.6786	5.07987667370928
CHEMBL1957336	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	12.6452564266575	-1.12961400069287	12.6452564266575	0.097496693121693	0.572957882139633	362.466	332.226	362.20932406	144	0	0.3364076318698	-0.468587261433046	0.468587261433046	0.3364076318698	1.19230769230769	1.88461538461538	2.57692307692308	16.5614349585745	9.41516760193719	2.68399009841004	-2.65681582446393	2.67581307648311	-2.67680391442387	5.91240274048189	-0.247618800027448	1.74837121390778	685.888921753676	18.9578191578136	16.0988683264136	16.0988683264136	12.112408625666	9.84854666783339	9.84854666783339	9.5921512968428	9.5921512968428	8.45807015018175	8.45807015018175	7.24233269590895	7.24233269590895	-1.36	574533.635412446	18.0243482777325	5.33896177671749	2.06575960639478	154.669534080758	14.5802533024408	5.60105081098369	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	19.9234945062151	56.7815634528049	12.3387276690874	23.6989433517273	24.1693276705844	11.9386105759037	0	0	22.6657930311163	76.4161490047567	7.10979754127753	12.1520402136678	0	0	0	0	0	0	35.3570371339893	19.0628002757437	22.6657930311163	65.2140473827893	12.1520402136678	0	0	0	72.83	22.586397379316	14.6956017629844	0	28.7932123797407	19.262464868778	32.1041081146301	7.10979754127753	0	6.92373719969062	13.5026728832891	9.4737259076001	11.1544159668127	0	25.0982744737843	11.0087837241506	-2.12852157053771	-0.194491383744856	0	6.14711334456622	8.1097667363484	1.47132537528709	0.80952380952381	26	1	5	3	1	4	0	0	0	5	1	5	1	3	1	4	4	3.1489	95.0588	5.80687540164554
CHEMBL1957337	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OCCC)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	13.0353953155464	-1.13188844972868	13.0353953155464	0.06707765127656	0.58384394680123	390.52	356.248	390.240624188	156	0	0.3364076318698	-0.465277885592047	0.465277885592047	0.3364076318698	1.21428571428571	1.92857142857143	2.64285714285714	16.5616576432182	9.41513245899864	2.68445070199612	-2.65704869235875	2.6762026891721	-2.6770482142589	5.91242913155058	-0.247943929066376	1.68346561344418	715.781243826887	20.3720327201867	17.5130818887867	17.5130818887867	13.112408625666	10.9360802931509	10.9360802931509	10.2364888641402	10.2364888641402	8.70995531082792	8.70995531082792	7.36880253675937	7.36880253675937	-1.36	1517748.9638277	19.9348909177335	6.3173637230769	2.53926536041125	167.399418309551	14.5802533024408	5.60105081098369	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	26.8472317059058	63.2023850757309	12.3387276690874	23.1960277749626	24.1693276705844	11.9386105759037	0	0	22.6657930311163	89.7607078273733	6.60688196451292	12.1520402136678	0	0	0	0	0	0	34.8541215572247	19.0628002757437	22.6657930311163	78.558606205406	12.1520402136678	0	0	0	72.83	22.586397379316	14.6956017629844	0	28.7932123797407	25.8693468332909	38.5249297375561	0	0	6.92373719969062	20.4264100829797	9.4737259076001	11.633957722756	0	25.5603258373391	11.0678345946088	-2.13276792236279	-0.136655508717874	0	7.011311333992	10.6626606090515	0	0.826086956521739	28	1	5	3	1	4	0	0	0	5	1	5	3	3	1	4	4	3.9291	104.2928	4.05222329153526
CHEMBL1957334	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OCOC)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	12.9553953155464	-1.14841737534852	12.9553953155464	0.029781163976916	0.451435226974905	392.492	360.236	392.219888744	156	0	0.3364076318698	-0.455204801901097	0.455204801901097	0.3364076318698	1.21428571428571	1.92857142857143	2.64285714285714	16.676140943382	9.41515664100079	2.68461772238214	-2.65690138933975	2.67614639745698	-2.67708544182546	5.91242131094088	-0.248856323923648	1.68346561344418	717.815538676288	20.3720327201867	17.214223398064	17.214223398064	13.112408625666	10.425896937023	10.425896937023	9.93889098370085	9.93889098370085	8.58054578827666	8.58054578827666	7.2864873700333	7.2864873700333	-1.4	1517748.9638277	19.8965668371074	6.29719042663892	2.52931828922495	166.148021424661	19.3171162562409	5.60105081098369	6.79294230609983	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	19.9234945062151	56.7815634528049	19.4485252103649	16.5891458104497	28.9061906243845	11.9386105759037	0	0	22.6657930311163	76.4161490047567	13.9027398473774	12.1520402136678	0	0	0	0	0	0	42.1499794400891	23.7996632295438	22.6657930311163	65.2140473827893	12.1520402136678	0	0	0	82.06	22.586397379316	14.6956017629844	0	35.5861546858405	19.262464868778	32.1041081146301	7.10979754127753	0	6.92373719969062	13.5026728832891	14.2105888614001	16.3363080153221	0	25.4664369484502	11.0539457057199	-2.30869342142681	-0.364989989893264	0	5.91963867452526	8.05070117049436	1.51331956347491	0.818181818181818	28	1	6	3	1	4	0	0	0	6	1	6	3	3	1	4	4	3.123	101.0108	6.92081875395238
CHEMBL1957339	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OCc5ccccc5)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	13.4498241704217	-1.15117646378755	13.4498241704217	0.116148890883514	0.546102573859792	438.564	404.292	438.240624188	172	0	0.3364076318698	-0.460392569291052	0.460392569291052	0.3364076318698	1.125	1.84375	2.59375	16.5616821083652	9.4151284435889	2.68471084456887	-2.65703534229404	2.67657702659274	-2.67696392821487	5.91249234820037	-0.24809163687226	1.41469150796164	956.0532110742	22.7778101141225	19.1927264535483	19.1927264535483	15.130046715871	11.9932105050806	11.9932105050806	11.1623008458592	11.1623008458592	9.48542920537288	9.48542920537288	7.8971588849165	7.8971588849165	-2.14	15178625.2138178	21.692447215856	7.17887990653325	2.99950540001166	189.726628286822	14.5802533024408	12.2079327754966	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	50.2553298485232	62.3450149445018	12.3387276690874	16.5891458104497	24.1693276705844	11.9386105759037	0	0	22.6657930311163	83.0230309692696	0	48.0473270476728	0	0	0	0	0	0	28.2472395927118	25.6696822402567	22.6657930311163	70.7774988744863	42.4838755559758	0	0	0	72.83	22.586397379316	14.6956017629844	0	28.7932123797407	25.8693468332909	37.667559606327	0	0	30.331835342308	20.4264100829797	9.4737259076001	11.9112949714306	0	26.076425714009	11.148939930563	-1.30604186653871	-0.27204087941852	9.80120845668527	5.99425099313324	8.47929601346936	0	0.62962962962963	32	1	5	3	1	4	1	0	1	5	1	5	3	3	1	4	5	4.71930000000001	119.2808	4.80910828307783
CHEMBL1957340	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OCc5ccccc5)CCC[C@@]4(C)[C@@H]2CC[C@@]1(OC(C)=O)C3	13.5536235276301	-0.978722760083846	13.5536235276301	0.093547687848734	0.331001667574585	480.601	444.313	480.251188872	188	0	0.337547174120888	-0.460392569291052	0.460392569291052	0.337547174120888	1.05714285714286	1.77142857142857	2.48571428571429	16.5849174909183	9.41478216645447	2.69532603621758	-2.65947422500463	2.68113936078102	-2.68268508512917	5.92056496553199	-0.251455202002232	1.4234609583937	1064.1901190834	25.0622671644987	21.062009438976	21.062009438976	16.5465489353074	12.8819761430264	12.8819761430264	11.7186505845913	11.7186505845913	9.79613824316135	9.79613824316135	8.29974106634421	8.29974106634421	-2.63	57901178.8314588	24.0815887040362	8.20861722642799	3.62740938713596	206.93734609297	14.2105888614001	17.8089835864803	0	0	0	17.9079158638556	9.58907436814364	4.79453718407182	0	0	50.2553298485232	62.3450149445018	19.262464868778	10.988094999466	28.5942004136156	17.9079158638556	0	0	22.6657930311163	89.9467681689603	0	48.0473270476728	0	0	0	0	0	0	29.1100174858229	35.2010823781285	22.6657930311163	77.701236074177	42.4838755559758	0	0	0	78.9	28.5557026672679	14.3836115522155	0	35.4000943442536	19.262464868778	37.667559606327	6.92373719969062	0	30.331835342308	20.4264100829797	14.2105888614001	17.8324878173129	0	38.4955716569246	0	-1.20670271729877	-0.762136861203489	9.77427399502837	5.90806216495938	9.95844394427707	0	0.620689655172414	35	0	6	3	1	4	1	0	1	6	0	6	4	3	1	4	5	5.29010000000001	128.828	4.995248844409
CHEMBL1957343	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	12.3887533462459	-1.07938637723608	12.3887533462459	0.037070145187705	0.57139306549354	334.456	304.216	334.21440944	134	0	0.336407631857966	-0.455204805443985	0.455204805443985	0.336407631857966	1.16666666666667	1.875	2.58333333333333	16.5609320927548	9.41647759180546	2.67208091805579	-2.66177367218572	2.67300698641196	-2.6733961127227	5.91186941267402	-0.248294078936423	1.75096150340692	600.446268806234	17.380468888624	14.9366921221724	14.9366921221724	11.191688322011	9.45183124351578	9.45183124351578	9.49524682928519	9.49524682928519	8.29151175525163	8.29151175525163	7.08890038995613	7.08890038995613	-0.87	230391.038427088	16.5905063528072	4.85120627073895	1.90000066282965	143.823758389007	14.9499177434815	5.60105081098369	0	0	0	5.96930528795185	0	4.79453718407182	0	0	26.8472317059058	55.272816722511	18.9456096336003	11.174155341053	19.7444549275533	5.96930528795185	0	0	22.6657930311163	76.4161490047567	6.60688196451292	12.1520402136678	0	0	0	0	0	0	33.9913436641136	9.53140013787187	22.6657930311163	65.2140473827893	12.1520402136678	0	0	0	66.76	17.1714069099192	15.0075919737532	0	28.9278734795371	18.7595492920134	38.5249297375561	0	0	0	20.4264100829797	4.73686295380005	5.98123795351474	0	12.3887533462459	21.0179483209274	-1.35157049162257	0.317479003947257	0	7.04871615698749	8.59743570999974	0	0.85	24	2	4	3	1	4	0	0	0	4	2	4	1	3	1	4	4	2.9682	90.1286	5.67778070526608
CHEMBL1957342	C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	12.4925527034544	-1.10640785463634	12.4925527034544	0.019526171579743	0.589426558465538	376.493	344.237	376.224974124	150	0	0.336407631858047	-0.465285016051143	0.465285016051143	0.336407631858047	1.22222222222222	1.92592592592593	2.62962962962963	16.5615634919618	9.41630902822699	2.67418417287541	-2.66184767363838	2.67456074722931	-2.67398355137106	5.91194954017161	-0.249020182126743	1.67654634066421	700.816706298653	19.6649259390001	16.8059751076001	16.8059751076001	12.5475303696675	10.3325269025576	10.3325269025576	10.1173897046688	10.1173897046688	8.53547226974239	8.53547226974239	7.33890924779211	7.33890924779211	-1.36	839742.939124325	18.9781292718704	5.82034214854571	2.60421012833375	161.034476195154	14.5802533024408	5.60105081098369	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	26.8472317059058	49.8578262531142	24.6774553381748	17.7810373055659	24.1693276705844	11.9386105759037	0	0	22.6657930311163	83.3398862044473	6.60688196451292	12.1520402136678	0	0	0	0	0	0	34.8541215572247	19.0628002757437	22.6657930311163	72.13778458248	12.1520402136678	0	0	0	72.83	17.1714069099192	14.6956017629844	0	28.2902968029761	25.3664312565263	38.5249297375561	6.92373719969062	0	0	20.4264100829797	9.4737259076001	11.488286720361	0	23.9166697622336	11.0444294915893	-1.48117176714579	0.008328614318648	0	6.85041371409675	10.3397101312131	0	0.818181818181818	27	1	5	3	1	4	0	0	0	5	1	5	2	3	1	4	4	3.539	99.6758000000001	5.24336389175415
CHEMBL4083935	C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1CO	11.2949641039076	-0.333302791668141	11.2949641039076	0.036632231404959	0.402964055977046	240.343	216.151	240.172544628	98	0	0.333712874553531	-0.458273304699653	0.458273304699653	0.333712874553531	1.23529411764706	1.88235294117647	2.52941176470588	16.550994115893	9.94008778045508	2.36823777696513	-2.14493742202856	2.2913759292137	-2.19414412481132	5.90305410480884	-0.139071781549618	2.18210789944113	260.192937007113	12.6733621074374	10.7823717454859	10.7823717454859	8.2019072626078	6.70934353751191	6.70934353751191	4.81450805282949	4.81450805282949	3.45586150796773	3.45586150796773	2.28479738563063	2.28479738563063	-0.83	7109.07510719717	14.2318429189858	7.4870974333436	4.15327511183784	103.857365411019	9.84339034864076	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	45.6067809979192	12.841643245852	5.57310453006927	12.5247880106743	14.6379275327126	5.96930528795185	0	0	5.91790604616139	57.973454947921	6.60688196451292	12.1520402136678	0	0	0	0	0	0	23.7866810350538	9.53140013787187	5.91790604616139	51.8694885601727	12.1520402136678	0	0	0	46.53	0	9.90106457891253	0	24.5980596863745	5.57310453006927	12.841643245852	32.1041081146301	0	0	13.5026728832891	4.73686295380005	5.20634101788864	0	11.2949641039076	9.20424672474591	0.433780541665192	-0.515578895010713	0	8.03716376188012	5.83908274492329	0	0.785714285714286	17	1	3	0	1	1	0	0	0	3	1	3	8	0	1	1	1	2.8271	67.5888	4.61618463401957
CHEMBL388727	C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@H]21	11.6948537887377	-0.232657785336357	11.6948537887377	0.06713529856387	0.286237114451514	248.322	228.162	248.1412445	98	0	0.333720602867206	-0.455468026773709	0.455468026773709	0.333720602867206	1.5	2.27777777777778	3.05555555555556	16.6476002742644	9.83897048425418	2.60867633522785	-2.18503842114214	2.49215818124106	-2.28358167370287	5.90511856254178	-0.139526420890743	1.87188558081901	437.019667968353	12.9138490834436	11.0696798540828	11.0696798540828	8.51065579946675	6.74362577964548	6.74362577964548	5.98059999412772	5.98059999412772	4.57189376242578	4.57189376242578	3.20452585755432	3.20452585755432	-1.09	18095.8651296519	11.9701862869598	3.95359920282412	1.81120850088595	107.840353663483	9.4737259076001	12.2079327754966	0	0	0	5.96930528795185	0	4.79453718407182	0	0	18.2280603205016	39.5307608910853	11.4910105762307	5.60105081098369	14.2682630916719	5.96930528795185	0	0	5.91790604616139	57.3397444775656	0	23.8011648505709	0	0	0	0	0	0	23.7782888744321	14.2682630916719	5.91790604616139	39.5307608910853	23.8011648505709	0	0	0	38.83	0	4.79453718407182	0	29.6961949205935	5.57310453006927	25.683286491704	5.57310453006927	0	0	26.5024301898136	9.4737259076001	11.3155172902494	0	11.6948537887377	0	1.91379393424036	-0.102310563114135	0	6.25432681405896	8.17381873582766	0	0.666666666666667	18	0	3	1	2	3	0	0	0	3	0	3	0	0	2	2	3	2.762	68.013	4.88572270343841
CHEMBL565162	C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)C3(C)C(=O)C=CC231	12.2057889266818	-0.370717592592593	12.2057889266818	0.04375	0.48348379237893	244.29	228.162	244.109944372	94	0	0.33365407172029	-0.457376503175937	0.457376503175937	0.33365407172029	1.38888888888889	2.11111111111111	2.83333333333333	16.5525929382769	9.71330986947393	2.90075969905718	-2.33274843733209	2.87421522236077	-2.35360782860446	6.04198038446139	-0.142832125761055	1.89693656012438	560.086022567143	12.9222852518809	10.6554662917097	10.6554662917097	8.3995010198005	6.53479697278764	6.53479697278764	6.52002360431761	6.52002360431761	6.48518264451302	6.48518264451302	5.19324844721968	5.19324844721968	-1.38	16698.8007573742	10.5340426513543	2.48965457153502	0.670060872077125	105.882499380491	4.73686295380005	6.1039663877483	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	26.5024301898136	24.3326538220827	22.3209915150242	0	14.3259373219437	11.7525502343168	0	0	22.1628774543517	32.7930840329816	0	24.3040804273355	0	0	0	0	0	0	17.8565166220651	14.3259373219437	22.1628774543517	26.6891176452333	24.3040804273355	0	0	0	43.37	0	9.58907436814364	0	40.0193940764168	5.57310453006927	12.841643245852	0	6.07602010683388	12.9997573065245	13.5026728832891	4.73686295380005	5.57291666666667	0	23.9550141723356	0	-0.087454648526077	0.021097411186697	0	5.3902593537415	8.06483371126228	0	0.6	18	0	3	3	1	4	0	0	0	3	0	3	0	2	1	3	4	2.0295	64.538	5.29499204066666
CHEMBL2023689	C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O	13.180292186319	-1.61493055555555	13.180292186319	0.154202569916855	0.399002544739153	360.406	336.214	360.157288488	140	0	0.322835884473352	-0.464652451531429	0.464652451531429	0.322835884473352	1.15384615384615	1.88461538461538	2.61538461538462	16.5658722181943	9.43539389953596	2.80083059994613	-2.6051193885623	2.69962988851781	-2.70245923989609	6.16066371428495	-0.244320631286335	1.75262921992629	768.263095769594	18.6458998910125	15.1178470808867	15.1178470808867	12.1860822800097	9.4813364641604	9.4813364641604	9.47894874517342	9.47894874517342	8.18381508037145	8.18381508037145	7.14020031013646	7.14020031013646	-1.69	939038.764818106	16.4812355798402	4.58387514049743	1.45972888123475	151.460282912876	14.5802533024408	12.7108483522612	11.1982354157617	0	0	11.9386105759037	14.3836115522155	0	0	0	20.4264100829797	42.5892875373315	5.91790604616139	17.4368629033065	28.9638648546563	17.7218555222686	0	0	33.9986895466745	51.7386936665819	6.60688196451292	12.1520402136678	0	0	0	0	0	0	41.6431976571189	23.8573374598156	33.9986895466745	39.5307608910853	12.1520402136678	0	0	0	89.9	52.5441820870911	19.4901389470562	0	17.9911777218615	24.8355693988473	6.42082162292601	0	0	13.8474743993812	6.5789356835985	9.4737259076001	11.3578592687075	0	39.0006036627614	11.0005576814059	-2.33926244803477	-2.57036352040816	0	1.02705569727891	8.10688299162258	0	0.75	26	1	6	3	2	5	0	0	0	6	1	6	0	3	2	5	5	1.4036	88.5778	4.6466609046887
CHEMBL4449335	C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)CN	13.5875602324263	-1.67958333333333	13.5875602324263	0.103443956286218	0.304525960473957	417.458	390.242	417.178752204	162	0	0.324004304410362	-0.464652444584137	0.464652444584137	0.324004304410362	1.23333333333333	1.96666666666667	2.66666666666667	16.5757443991236	9.43498654376772	2.81116782494325	-2.60705629829635	2.70475905476202	-2.70694837657759	6.16347336888685	-0.24689555855504	1.71559989956167	893.916938011525	21.6374637225752	17.2715871166906	17.2715871166906	14.1179339325878	10.6288898063298	10.6288898063298	10.1486957388434	10.1486957388434	8.57547358948491	8.57547358948491	7.4731326479269	7.4731326479269	-2.22	6241391.10866344	19.7262985178546	5.93106034680059	2.00842322913377	174.010891416036	19.9442563385623	18.8148147400095	11.1982354157617	0	0	17.9079158638556	19.1781487362873	0	0	0	20.4264100829797	42.5892875373315	5.91790604616139	17.8776529214707	33.3887375976874	23.6911608102205	0	0	39.7323570238367	51.7386936665819	13.1516383704255	12.1520402136678	0	0	5.73366747716219	0	0	0	49.0507319561426	33.3887375976874	33.9986895466745	39.5307608910853	12.1520402136678	0	0	0	121.99	58.513487375043	19.1781487362873	0	30.1090386578434	25.683286491704	0	0	0	13.8474743993812	6.5789356835985	19.9442563385623	17.1570119992441	0	52.1347518424904	0	2.87876505252137	-3.54294562809692	0	0.889049596103618	7.7333671377374	0	0.727272727272727	30	2	8	3	2	5	0	0	0	8	1	8	2	3	2	5	5	0.9132	101.5054	4.57413985492216
CHEMBL4471680	C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	14.0676958226445	-1.75762741719226	14.0676958226445	0.078829560167389	0.25841161625452	546.62	512.348	546.236601428	210	0	0.324004306221028	-0.464652444584137	0.464652444584137	0.324004306221028	1.2	1.975	2.775	16.5761494758088	9.43496280078807	2.81206048532977	-2.60737299263461	2.70555503465412	-2.70789869442958	6.16404355865748	-0.247241222011722	1.2542009884444	1491.33707287677	28.189505486453	22.7356887318284	22.7356887318284	19.0294188729102	14.1555988126372	14.1555988126372	13.0617132613417	13.0617132613417	10.8110105359577	10.8110105359577	9.116695679152	9.116695679152	-3.46	1416992836.93894	25.5040069944955	8.2844602467118	3.01405150915519	231.323752689246	24.9282348595095	24.8566555691575	11.1982354157617	0	0	17.9079158638556	19.1781487362873	0	0	0	38.6255112883646	54.2191060974901	29.4384961727815	11.3328965155582	33.3887375976874	34.5940857423015	0	4.98397852094721	39.7323570238367	64.2013561186559	6.60688196451292	48.1778035508243	0	0	5.73366747716219	0	0	0	53.5317949003252	39.8095592206135	33.9986895466745	45.0942123827823	42.6143520591273	0	10.9029249320811	0	137.78	69.9703186735877	19.1781487362873	0	24.57011340546	25.683286491704	16.4663764237781	0	0	44.3097862448408	11.5629142045457	19.9442563385623	17.88439661147	0	57.9475667878871	0.961624782835395	5.41478278889162	-3.74585480785317	6.71727418918572	2.71001712421727	8.1935258566994	0	0.548387096774194	40	3	9	3	2	5	1	1	2	8	2	9	4	3	2	5	7	3.0058	142.4291	4.70929775671215
CHEMBL4456113	C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@@H](N)Cc1ccccc1	13.9601095646911	-1.73782053099017	13.9601095646911	0.086213969150199	0.285582264796409	507.583	474.319	507.225702396	196	0	0.324004306221028	-0.464652444584137	0.464652444584137	0.324004306221028	1.16216216216216	1.89189189189189	2.62162162162162	16.5761272735572	9.43496295458546	2.81193673613936	-2.60737509618292	2.70534201469629	-2.70789883525225	6.16381438751999	-0.247241859538934	1.40064993139474	1207.86682282627	26.3276981668872	21.2356887318284	21.2356887318284	17.5462556253158	13.1615818767809	13.1615818767809	12.1878144965917	12.1878144965917	9.99470452667024	9.99470452667024	8.44730213151428	8.44730213151428	-3	239514210.762561	24.3431952662722	7.99810650887574	3.04815455594002	215.432927736497	19.9442563385623	24.8566555691575	11.1982354157617	0	0	17.9079158638556	19.1781487362873	0	0	0	50.7582454252878	54.5735606519545	5.91790604616139	11.3328965155582	33.3887375976874	23.6911608102205	0	0	39.7323570238367	64.2013561186559	6.60688196451292	48.0473270476728	0	0	5.73366747716219	0	0	0	48.547816379378	39.8095592206135	33.9986895466745	45.0942123827823	42.4838755559758	0	0	0	121.99	69.9703186735877	19.1781487362873	0	24.57011340546	25.683286491704	5.563451491697	0	0	44.1793097416893	6.5789356835985	19.9442563385623	17.7478013368899	0	54.2320092464795	0	4.40044074698055	-3.67556168285822	8.38042665606446	0.989299513547748	8.17558418289609	0	0.586206896551724	37	2	8	3	2	5	1	0	1	8	1	8	4	3	2	5	6	2.5245	130.5724	4.99012436628784
CHEMBL4439153	C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@H](C)N	13.6690865929705	-1.69375	13.6690865929705	0.099875283446712	0.300486357979431	431.485	402.253	431.194402268	168	0	0.324004306206798	-0.464652444584137	0.464652444584137	0.324004306206798	1.2258064516129	1.93548387096774	2.61290322580645	16.5760631822095	9.43496935366183	2.81159426330412	-2.60730295800807	2.70501532769104	-2.70761748040778	6.16366930773638	-0.247199252518156	1.70093868443346	922.885774291363	22.5077072105783	18.1418306046937	18.1418306046937	14.49061273265	11.0664468623904	11.0664468623904	10.680273854007	10.680273854007	8.76529999511236	8.76529999511236	7.5158704291431	7.5158704291431	-2.22	8873078.35979618	20.669852329636	6.1796319566904	2.24035948707442	180.375833530433	19.9442563385623	24.8566555691575	11.1982354157617	0	0	17.9079158638556	19.1781487362873	0	0	0	20.4264100829797	49.5130247370221	5.91790604616139	11.3328965155582	33.3887375976874	23.6911608102205	0	0	39.7323570238367	64.7042716954205	6.60688196451292	12.1520402136678	0	0	5.73366747716219	0	0	0	48.547816379378	33.3887375976874	33.9986895466745	46.4544980907759	12.1520402136678	0	0	0	121.99	64.5553282041909	19.1781487362873	0	23.5642822519308	25.683286491704	0	6.92373719969062	0	13.8474743993812	6.5789356835985	19.9442563385623	17.3131769914756	0	52.6718120628136	0	3.11255440699772	-3.57039185195683	-0.900166105022256	0.851779767067014	9.60456806195849	0	0.739130434782609	31	2	8	3	2	5	0	0	0	8	1	8	2	3	2	5	5	1.3017	106.1004	4.6714165502858
CHEMBL4533749	C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@H](C)NC	13.7542524880323	-1.66738945578231	13.7542524880323	0.113393801965231	0.301841014225048	445.512	414.264	445.210052332	174	0	0.324004306211566	-0.464652444584137	0.464652444584137	0.324004306211566	1.21875	1.9375	2.625	16.5761487892828	9.43496765944589	2.81171287976266	-2.60737983560129	2.70510058087088	-2.70771014117896	6.16369999740482	-0.247271516040028	1.67558450580654	940.632219102671	23.2148139917648	19.0644803355041	19.0644803355041	15.0286175351108	11.5217886636519	11.5217886636519	10.901961690494	10.901961690494	9.18008106371438	9.18008106371438	7.62845854014692	7.62845854014692	-2.22	15359981.226136	21.6165798828557	6.65273458569351	2.31443319920739	186.950747131425	19.5273774654065	24.8566555691575	11.1982354157617	0	0	17.9079158638556	19.1781487362873	0	0	0	20.4264100829797	56.5606967196993	5.91790604616139	11.3328965155582	33.3887375976874	23.6911608102205	0	5.31678860400633	33.9986895466745	64.7042716954205	13.6545539471901	12.1520402136678	0	0	5.31678860400633	0	0	0	55.5954883620552	33.3887375976874	33.9986895466745	46.4544980907759	12.1520402136678	0	0	0	108	64.5553282041909	19.1781487362873	0	17.9911777218615	31.2563910217733	0	0	13.9714091823678	13.8474743993812	11.8957242876048	14.2105888614001	17.536279704209	0	53.1830127693742	2.84251739603223	-2.52821386319041	-3.30139686185794	-0.59924017909633	0.964969746379829	9.84532981458577	1.64007480689705	0.75	32	1	8	3	2	5	0	0	0	8	1	8	3	3	2	5	5	1.5624	110.9727	4.71399287792053
CHEMBL2023688	C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O	13.2027199074074	-1.57381944444444	13.2027199074074	0.210499929138322	0.38205710653201	362.422	336.214	362.172938552	142	0	0.322833939490219	-0.460823189369343	0.460823189369343	0.322833939490219	1.15384615384615	1.88461538461538	2.61538461538462	16.6154423477828	9.43403211474401	2.79507842450316	-2.61856101403214	2.70540491255568	-2.70418329897626	6.15946410159393	-0.24916861914882	1.73966981815853	727.813050952266	18.6458998910125	15.2341626551124	15.2341626551124	12.1860822800097	9.61164752257773	9.61164752257773	9.61746366687924	9.61746366687924	8.37495281429653	8.37495281429653	7.3472016638631	7.3472016638631	-1.24	939038.764818106	16.899184580655	4.77691732474892	1.53609014339419	152.092994565028	19.6867806972815	6.1039663877483	17.4882621450969	0	0	5.96930528795185	9.58907436814364	0	0	0	20.4264100829797	42.5892875373315	17.2508025617196	12.7108483522612	29.2758550654252	11.7525502343168	0	0	33.9986895466745	58.0287203959171	6.60688196451292	12.1520402136678	0	0	0	0	0	0	47.0704464933429	19.0628002757437	33.9986895466745	39.5307608910853	12.1520402136678	0	0	0	93.06	29.1932793438289	19.8021291578251	0	41.6628019065071	24.8355693988473	6.42082162292601	0	0	0	20.4264100829797	9.4737259076001	11.593414824263	0	26.3128129724112	21.6960282029478	-2.07664954176115	-1.963586781935	0	0.342339616402115	8.34564070767196	0	0.8	26	2	6	3	2	5	0	0	0	6	2	6	0	3	2	5	5	1.1954	89.5776	4.51498878542143
CHEMBL3585631	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)NC4CCCCC4)[C@@H]2CC[C@H]1C3	13.3068335716481	-0.207791699917647	13.3068335716481	0.028533556941295	0.474138347966779	397.603	358.291	397.298079488	160	0	0.219730261708483	-0.353376143980001	0.353376143980001	0.219730261708483	1.13793103448276	1.86206896551724	2.55172413793103	16.1495591144046	9.45662875682742	2.63668421825045	-2.57309429197158	2.67414183265287	-2.53065188148535	6.02638737715974	-0.141016835059845	1.52415901628778	718.219971369703	20.8111903089421	18.5253925942979	18.5253925942979	13.776346670282	11.9611091843756	11.9611091843756	10.887365546879	10.887365546879	9.24524408567638	9.24524408567638	7.79429045024094	7.79429045024094	-1.38	3541261.97317402	20.8751403372326	7.70526393940832	3.42675236270937	176.333179592955	5.31678860400633	0	5.78324494636494	5.90717972935151	0	0	9.58907436814364	0	0	0	44.9171779657349	87.0321233210489	17.8776529214707	0	9.58907436814364	11.6904246757164	0	5.31678860400633	28.5836990772777	96.9391747036414	0	24.3040804273355	0	0	5.31678860400633	0	0	0	17.7322655048644	9.58907436814364	28.5836990772777	90.8973338744934	24.3040804273355	0	0	0	46.17	0	9.58907436814364	0	16.7371606681451	35.9996255369231	56.9396775134774	24.8355693988473	0	0	32.3221343705846	0	0	0	26.0989524145557	3.29690200617284	1.87487950360878	1.71373610766353	0.369318627008246	12.6456117230705	13.0005996179205	0	0.769230769230769	29	1	3	4	0	4	0	0	0	2	1	3	5	4	0	4	4	5.74950000000001	117.3057	5.4089353929735
CHEMBL3585623	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3	13.0071146699421	-0.748001910640799	13.0071146699421	0.145115740740741	0.618131187358456	316.441	288.217	316.203844756	126	0	0.302861414723727	-0.481230131199507	0.481230131199507	0.302861414723727	1.34782608695652	2.04347826086957	2.65217391304348	16.3651924094944	9.45682235809138	2.63636909602398	-2.5722561870251	2.67375019943307	-2.52797797001384	6.0262614781636	-0.144106152023729	2.01532488071501	589.694206276074	16.9911993526332	14.3597220146755	14.3597220146755	10.7207037776161	8.829544266603	8.829544266603	8.37865632156684	8.37865632156684	7.26176398608205	7.26176398608205	6.24092622108599	6.24092622108599	-1.38	127381.641434143	16.476813461231	5.32184385644454	2.23001756677627	138.393729628692	5.10652739484071	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	25.6547130969569	74.1904800751969	11.8358120923228	0	14.6956017629844	11.7525502343168	0	0	28.5836990772777	58.7932257598633	0	24.3040804273355	0	0	0	0	0	0	16.8590776291575	9.58907436814364	28.5836990772777	58.7932257598633	24.3040804273355	0	0	0	54.37	5.96930528795185	14.6956017629844	0	28.9519535542459	18.2566337152488	43.2503171747686	0	0	0	27.0053457665782	0	0	0	24.1983775037793	9.19967647707231	1.56334787309986	0.487236447047956	0	5.68136739417989	12.5366609714874	0	0.7	23	1	3	3	0	3	0	0	0	2	1	3	4	3	0	3	3	4.3852	89.9258	5.10237290870956
CHEMBL3585628	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC(C)C)[C@@H]2CC[C@H]1C3	13.1772901622388	-0.233479426492819	13.1772901622388	0.078042800453515	0.382752759323896	358.522	324.25	358.250794948	144	0	0.305555582560073	-0.462953049630408	0.462953049630408	0.305555582560073	1.30769230769231	2	2.61538461538462	16.541609419489	9.45679688710037	2.63678550454527	-2.57259220135653	2.67412309696921	-2.52837115461449	6.02630305409063	-0.150955695318979	1.90207876786868	645.838371450645	19.2756564030094	16.898106978829	16.898106978829	12.1145506277335	10.2004644128597	10.2004644128597	9.52353216645005	9.52353216645005	7.61917077598435	7.61917077598435	6.55787283458696	6.55787283458696	-1.38	486030.292136646	19.3834792140942	6.65331681039276	2.87721367490294	157.807867449193	4.73686295380005	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	25.6547130969569	88.0379544745782	11.8358120923228	6.1039663877483	14.3259373219437	11.7525502343168	0	0	28.5836990772777	78.7446665469929	0	24.3040804273355	0	0	0	0	0	0	17.8565166220651	14.3259373219437	28.5836990772777	72.6407001592446	24.3040804273355	0	0	0	43.37	0	9.58907436814364	0	22.9032526144937	29.9577847077751	44.0980342676253	5.57310453006927	0	13.8474743993812	27.0053457665782	4.73686295380005	5.37348836293777	0	25.4004974405204	0	1.73830679751112	1.26118501309564	0	6.15739118936652	16.5691311965685	0	0.739130434782609	26	0	3	3	0	3	0	0	0	3	0	3	5	3	0	3	3	5.25220000000001	103.518	5.26760624017703
CHEMBL3585624	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC)[C@@H]2CC[C@H]1C3	13.0879788674729	-0.225377574640967	13.0879788674729	0.065949074074074	0.433692199758213	330.468	300.228	330.21949482	132	0	0.305023697275736	-0.468995169221049	0.468995169221049	0.305023697275736	1.33333333333333	2.04166666666667	2.66666666666667	16.522993878764	9.45680656325063	2.63657007252694	-2.57246198371426	2.67395475509194	-2.52814234334731	6.02628520878409	-0.146033576332797	1.97908600415021	604.205114820489	17.6983061338198	15.3207567096394	15.3207567096394	11.2587085800769	9.21830990454882	9.21830990454882	8.56105039150356	8.56105039150356	7.47969356045377	7.47969356045377	6.33811763057244	6.33811763057244	-1.38	224703.040144125	17.4432691748039	5.85604046620584	2.30990989273244	145.0779832204	4.73686295380005	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	25.6547130969569	74.1904800751969	11.8358120923228	7.10979754127753	14.3259373219437	11.7525502343168	0	0	28.5836990772777	58.7932257598633	7.10979754127753	24.3040804273355	0	0	0	0	0	0	18.8623477755943	14.3259373219437	28.5836990772777	58.7932257598633	24.3040804273355	0	0	0	43.37	0	9.58907436814364	0	16.7992862267454	29.9577847077751	44.0980342676253	12.6829020713468	0	0	27.0053457665782	4.73686295380005	4.87348836293777	0	24.8695194790879	0	1.75515913695725	1.24602221907281	0	6.24922996976568	12.7298405577541	1.44340694109115	0.714285714285714	24	0	3	3	0	3	0	0	0	3	0	3	4	3	0	3	3	4.4736	94.306	5.44369749923271
CHEMBL3585629	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC4CCCCC4)[C@@H]2CC[C@H]1C3	13.2944878926358	-0.228199863182953	13.2944878926358	0.047168577307466	0.315567037475488	398.587	360.283	398.282095076	160	0	0.305575830689252	-0.462363530188112	0.462363530188112	0.305575830689252	1.13793103448276	1.86206896551724	2.55172413793103	16.5429010073807	9.45679313801876	2.6370580958391	-2.5726624136966	2.67440833409886	-2.52848157910043	6.02632522229023	-0.153623273887304	1.52415901628778	715.46508386754	20.8111903089421	18.4336408847618	18.4336408847618	13.776346670282	11.8622604554082	11.8622604554082	10.734796285367	10.734796285367	9.10233402357874	9.10233402357874	7.66385596364519	7.66385596364519	-1.38	3541261.97317402	20.8751403372326	7.70526393940832	3.42675236270937	175.896862638854	4.73686295380005	6.1039663877483	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	32.0755347198829	99.873766566901	11.8358120923228	0	14.3259373219437	11.7525502343168	0	0	28.5836990772777	97.0013002622417	0	24.3040804273355	0	0	0	0	0	0	17.8565166220651	14.3259373219437	28.5836990772777	90.8973338744934	24.3040804273355	0	0	0	43.37	0	9.58907436814364	0	22.9032526144937	29.9577847077751	56.9396775134774	24.8355693988473	0	0	27.0053457665782	4.73686295380005	5.81459947404888	0	25.9754956244322	0	1.78171749806582	1.38020987309563	0	12.1164056902148	12.9315718401427	0	0.769230769230769	29	0	3	4	0	4	0	0	0	3	0	3	5	4	0	4	4	6.17650000000001	115.255	5.72124639904717
CHEMBL3585625	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCC)[C@@H]2CC[C@H]1C3	13.1343011815225	-0.226824333900227	13.1343011815225	0.067366307634165	0.406107813924555	344.495	312.239	344.235144884	138	0	0.305289284042943	-0.465968949263323	0.465968949263323	0.305289284042943	1.32	2.04	2.68	16.531848220991	9.45680267090673	2.63665466268587	-2.57251171852877	2.67402275128218	-2.5282261558976	6.02629331628308	-0.147670170409085	1.93179735636152	618.761871865839	18.4054129150063	16.0278634908259	16.0278634908259	11.7587085800769	9.80584352986632	9.80584352986632	8.78993894816385	8.78993894816385	7.55734786483528	7.55734786483528	6.46921197932003	6.46921197932003	-1.38	356535.593353616	18.4122491759402	6.40802417768314	2.70573948323729	151.442925334797	4.73686295380005	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	25.6547130969569	81.1142172748875	11.8358120923228	6.60688196451292	14.3259373219437	11.7525502343168	0	0	28.5836990772777	65.716962959554	6.60688196451292	24.3040804273355	0	0	0	0	0	0	18.3594321988297	14.3259373219437	28.5836990772777	65.716962959554	24.3040804273355	0	0	0	43.37	0	9.58907436814364	0	16.7992862267454	36.564666672288	44.0980342676253	5.57310453006927	0	6.92373719969062	27.0053457665782	4.73686295380005	5.16515502960443	0	25.1470917931375	0	1.75823759686381	1.28264913552657	0	6.27338892038297	15.0401441911514	0	0.727272727272727	25	0	3	3	0	3	0	0	0	3	0	3	5	3	0	3	3	4.86370000000001	98.9230000000001	5.35654732351381
CHEMBL3585626	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCCC)[C@@H]2CC[C@H]1C3	13.1731556351497	-0.228151494394054	13.1731556351497	0.068880976001512	0.369709641367539	358.522	324.25	358.250794948	144	0	0.305299203332713	-0.465685799098132	0.465685799098132	0.305299203332713	1.30769230769231	2.03846153846154	2.69230769230769	16.5323657045301	9.4568021574275	2.63670110051611	-2.57252219637559	2.67406841306958	-2.52824268086609	6.02629882485079	-0.148076646040268	1.87820933500079	633.364188667906	19.1125196961929	16.7349702720125	16.7349702720125	12.2587085800769	10.3058435298663	10.3058435298663	9.20538795880097	9.20538795880097	7.71919651538577	7.71919651538577	6.52412186453651	6.52412186453651	-1.38	591427.520900576	19.3834792140942	6.97687500995829	2.87721367490294	157.807867449193	4.73686295380005	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	32.5784502966475	80.6113016981229	11.8358120923228	6.60688196451292	14.3259373219437	11.7525502343168	0	0	28.5836990772777	72.13778458248	6.60688196451292	24.3040804273355	0	0	0	0	0	0	18.3594321988297	14.3259373219437	28.5836990772777	72.13778458248	24.3040804273355	0	0	0	43.37	0	9.58907436814364	0	16.7992862267454	36.564666672288	50.5188558905514	5.57310453006927	0	6.92373719969062	27.0053457665782	4.73686295380005	5.31446058515999	0	25.3448351356536	0	1.76005269076562	1.30147767768213	0	7.13648373660504	15.3093568408003	0	0.739130434782609	26	0	3	3	0	3	0	0	0	3	0	3	6	3	0	3	3	5.2538	103.54	5.3767507096021
CHEMBL3585627	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCCCC)[C@@H]2CC[C@H]1C3	13.2062136561885	-0.229349841501492	13.2062136561885	0.070327735260771	0.251157342565912	372.549	336.261	372.266445012	150	0	0.305299372543968	-0.465674933149381	0.465674933149381	0.305299372543968	1.2962962962963	2.03703703703704	2.7037037037037	16.5324040578139	9.45680184158819	2.63673368575059	-2.57252539166596	2.67410588530536	-2.52824675244308	6.02630361411104	-0.148149099496369	1.82175459506343	648.011726309394	19.8196264773794	17.442077053199	17.442077053199	12.7587085800769	10.8058435298663	10.8058435298663	9.55894134939424	9.55894134939424	8.01296332804452	8.01296332804452	6.63856614286666	6.63856614286666	-1.38	961132.791951616	20.3567233285496	7.56172613567324	3.31764460823586	164.17280956359	4.73686295380005	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	38.9992719195735	80.6113016981229	11.8358120923228	6.60688196451292	14.3259373219437	11.7525502343168	0	0	28.5836990772777	78.558606205406	6.60688196451292	24.3040804273355	0	0	0	0	0	0	18.3594321988297	14.3259373219437	28.5836990772777	78.558606205406	24.3040804273355	0	0	0	43.37	0	9.58907436814364	0	16.7992862267454	36.564666672288	56.9396775134774	5.57310453006927	0	0	33.9290829662689	4.73686295380005	5.40571058515999	0	25.4938228619078	0	1.76115259909674	1.31257562973871	0	8.24398114021926	15.4494238505442	0	0.75	27	0	3	3	0	3	0	0	0	3	0	3	7	3	0	3	3	5.64390000000001	108.157	5.32790214206428
CHEMBL3585630	C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCc4ccccc4)[C@@H]2CC[C@H]1C3	13.2911822486184	-0.255314135110988	13.2911822486184	0.110019605064248	0.328337236423976	406.566	372.294	406.250794948	160	0	0.305637198686288	-0.460800489696702	0.460800489696702	0.305637198686288	1.2	1.93333333333333	2.63333333333333	16.5326101742075	9.45680163688394	2.6368298990474	-2.57252079979764	2.6742355136655	-2.52821142307071	6.02634458267472	-0.149073489074	1.50694215021778	869.354189552576	21.5182970901287	18.4146148367741	18.4146148367741	14.276346670282	11.362973741796	11.362973741796	10.1311999405199	10.1311999405199	8.49467040993073	8.49467040993073	7.04628710983656	7.04628710983656	-2.16	5909921.46212259	21.0865492790706	7.83042236664019	3.36444915172691	180.135077426464	4.73686295380005	6.60688196451292	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	55.9865484392649	79.7539315668939	11.8358120923228	0	14.3259373219437	11.7525502343168	0	0	28.5836990772777	65.4001077243762	0	60.1993672613406	0	0	0	0	0	0	11.7525502343168	20.9328192864566	28.5836990772777	64.3566772515603	54.6359157696436	0	0	0	43.37	0	9.58907436814364	0	16.7992862267454	36.564666672288	49.6614857593223	5.57310453006927	0	30.331835342308	27.0053457665782	4.73686295380005	5.55135873330814	0	25.8772906039975	0	2.67093961156116	1.16472979816487	9.78735506147004	6.11803169036356	13.163627834468	0	0.555555555555556	30	0	3	3	0	3	1	0	1	3	0	3	6	3	0	3	4	6.04400000000001	118.528	5.25963731050576
CHEMBL3585633	C=C1C(=O)[C@@]23CC[C@H](C(C)(O)CO)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3	13.0670262503149	-1.27343974395314	13.0670262503149	0.013545682161754	0.662494506381107	350.455	320.215	350.20932406	140	0	0.30286123024995	-0.481230132259085	0.481230132259085	0.30286123024995	1.36	2.04	2.64	16.3655698317481	9.44417372386602	2.65523950162979	-2.59508107896317	2.67825927580801	-2.58804368429756	6.02618071649325	-0.176747111455969	2.03655288216114	609.207770555883	18.6209558646301	15.2541492056754	15.2541492056754	11.5820052122782	9.36937883036982	9.36937883036982	9.04759033020724	9.04759033020724	7.73771245548097	7.73771245548097	6.56313028093888	6.56313028093888	-1.2	299192.489357474	18.5869118442401	5.91507555245	2.58276306280831	148.671800165269	15.3195821845221	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	13.5026728832891	74.1904800751969	11.8358120923228	12.2079327754966	24.9086565526658	11.7525502343168	0	0	28.5836990772777	64.394276570847	6.60688196451292	12.1520402136678	0	0	0	0	0	0	39.2800651943355	9.58907436814364	28.5836990772777	58.7932257598633	12.1520402136678	0	0	0	94.83	22.4003370377291	24.9086565526658	0	36.564666672288	19.262464868778	24.8355693988473	0	6.92373719969062	6.92373719969062	6.5789356835985	0	0	0	24.3182006645251	29.7840315570673	-1.45482351505417	-0.608873745485849	0	4.36531438964475	7.34615064930293	0	0.8	25	3	5	3	0	3	0	0	0	4	3	5	5	3	0	3	3	2.5524	92.8214	4.65955588515988
CHEMBL3585632	C=C1C(=O)[C@@]23CC[C@H](C4(C)CO4)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3	13.0937430713026	-0.74323055765516	13.0937430713026	0.120661966175359	0.630814421604491	332.44	304.216	332.198759376	132	0	0.302861230254937	-0.481230132259078	0.481230132259078	0.302861230254937	1.29166666666667	2	2.625	16.5974961032818	9.44885680562234	2.67607271629212	-2.57870437568509	2.69124541533353	-2.55535214581576	6.0262180389725	-0.150216327135536	1.73778943049454	619.128388353215	17.3280626458167	14.7679703051394	14.7679703051394	11.2284518216849	9.32234354642975	9.32234354642975	9.13364429888875	9.13364429888875	8.00370225307315	8.00370225307315	6.74948462266887	6.74948462266887	-1.16	384488.854520311	16.3160996463112	4.93522517182588	2.01277529663758	143.191046736854	9.84339034864076	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	13.5026728832891	74.1904800751969	11.8358120923228	12.2079327754966	19.4324647167844	11.7525502343168	0	0	28.5836990772777	64.394276570847	6.60688196451292	12.1520402136678	0	0	0	0	0	0	29.0670104046541	14.3259373219437	28.5836990772777	58.7932257598633	12.1520402136678	0	0	0	66.9	5.96930528795185	14.6956017629844	0	34.5530043652296	18.2566337152488	44.2840946092122	0	0	0	20.4264100829797	4.73686295380005	5.79250810972537	0	24.3716343065004	9.27067987843286	0.303147925065088	0.524333480305703	0	5.71679256424792	9.27090373572268	0	0.8	24	1	4	3	1	4	0	0	0	3	1	4	4	3	1	4	4	3.598	89.4688000000001	5.19382002601611
CHEMBL1164920	C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	13.3409143518519	-2.14581018518518	13.3409143518519	0.096609977324263	0.462981157990646	364.438	336.214	364.188588616	144	0	0.207978505658826	-0.392434661192403	0.392434661192403	0.207978505658826	1.11538461538462	1.80769230769231	2.5	16.6462983742812	9.35399471006907	2.86314802938789	-2.74233565320319	2.75855006801768	-2.85184062799881	6.04697553549219	-0.45792743315619	1.81320170957009	717.089967242617	18.8614428406363	15.3120932651846	15.3120932651846	12.0648907992114	9.70659967864672	9.70659967864672	9.96769659208174	9.96769659208174	8.88241100587623	8.88241100587623	7.89842041058814	7.89842041058814	-0.79	741607.194133259	17.3180628172599	4.60636717228644	1.40689890593997	152.406394739869	25.1629725331629	11.5189568571451	5.78324494636494	5.7871111525706	0	0	4.79453718407182	0	0	0	20.4264100829797	42.5892875373315	17.2508025617196	18.8148147400095	29.9575097172347	5.78324494636494	0	0	33.9986895466745	63.6297712069008	6.60688196451292	12.1520402136678	0	0	0	0	0	0	56.9152468060562	9.53140013787187	33.9986895466745	39.5307608910853	12.1520402136678	0	0	0	107.22	58.4659543394582	25.2206467634346	0	12.0218724339097	24.8355693988473	6.42082162292601	0	0	13.8474743993812	6.5789356835985	4.73686295380005	5.8037962962963	0	13.3409143518519	45.1498207199547	-2.48552851001512	-3.79679303665911	0	-0.747036800831444	8.06816031273621	0	0.85	26	4	6	4	2	6	0	0	0	6	4	6	0	4	2	6	6	0.375599999999999	90.6542	4.99697052944638
CHEMBL4535269	C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)[C@H](C)N)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	13.8297087585034	-2.23969246031746	13.8297087585034	0.04228269085412	0.358124454269508	435.517	402.253	435.225702396	172	0	0.322449767389448	-0.459248742124989	0.459248742124989	0.322449767389448	1.29032258064516	1.96774193548387	2.61290322580645	16.6496126446992	9.35361253743296	2.87285568427613	-2.74277566058981	2.76358374474885	-2.85420041904737	6.05104231878243	-0.457774511116671	1.75427420515036	869.986298550574	22.7232501602021	18.3360767889916	18.3360767889916	14.3694212518517	11.2917100768767	11.2917100768767	11.1690217009153	11.1690217009153	9.46389592061714	9.46389592061714	8.27062427383553	8.27062427383553	-1.32	7009130.70987161	21.5217719376442	6.16955286101388	2.13963402535884	181.321945357427	30.5269755692844	23.6647640740413	5.78324494636494	5.7871111525706	0	5.96930528795185	9.58907436814364	0	0	0	20.4264100829797	49.5130247370221	17.2508025617196	12.7108483522612	34.3823824602658	11.7525502343168	0	0	39.7323570238367	76.5953492357394	6.60688196451292	12.1520402136678	0	0	5.73366747716219	0	0	0	63.8198655283153	19.0628002757437	33.9986895466745	46.4544980907759	12.1520402136678	0	0	0	139.31	70.477100456558	24.9086565526658	0	17.594976963979	25.683286491704	0	6.92373719969062	0	13.8474743993812	6.5789356835985	15.2073933847623	11.7354246976568	0	26.3621855316201	34.9225775804149	2.98385211011631	-4.82421888122533	-0.911182838876292	-0.999301582139335	9.5639967157662	0	0.826086956521739	31	5	8	4	2	6	0	0	0	8	4	8	2	4	2	6	6	0.273700000000002	108.1768	4.45568385825257
CHEMBL4287116	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CN2C(=O)CSC2=O)nn1	13.8434732943351	-1.15581253074057	13.8434732943351	0.016442372955235	0.360754740581652	586.711	548.407	586.246120556	222	0	0.288648387346995	-0.392751198036695	0.392751198036695	0.288648387346995	1.21951219512195	2.02439024390244	2.78048780487805	32.1666023719664	9.36817013746232	2.81370158575884	-2.72223076619995	2.75221213948233	-2.77975269335603	8.14271502667479	-0.401663936984565	1.08982602874834	1299.60617350846	28.8966122676395	23.529748062352	24.3462446432797	19.5125821205046	14.7443292186708	15.7299277783243	13.5506360720664	14.4772271937578	11.2566869778852	12.1153122331164	9.70114366594684	10.4261351162254	-2.12	2252418467.00372	27.6974954960108	9.4392615837034	3.69509820590312	242.538653220264	19.6867806972815	5.69392799484846	12.0732716757002	5.90717972935151	5.23921171317229	0	23.9653242182111	0	0	5.09868180830104	43.8225017509517	49.0101091602575	23.7955589676321	48.828225181427	34.070392249497	28.6915213382799	0	19.8937795699516	33.9986895466745	90.0638428413426	12.3597355712597	24.0428117801293	0	0	0	4.79453718407182	0	11.7618849493911	83.9981322123615	32.1523130875689	33.9986895466745	58.0663321317858	18.3488837852808	0	0	0	144.08	47.2677189236965	24.5966663418969	0	40.5601429171063	43.6811357641212	31.0243498181691	4.89990973085048	10.8786465067583	0	30.7384769869356	9.4737259076001	14.853612248565	0.994304456515109	38.8199489467681	31.2155299306955	-0.782774584116401	-0.854711299158379	0	3.38887379262339	9.61521650810767	0	0.758620689655172	41	2	11	4	3	7	0	1	1	11	2	12	7	4	3	7	8	2.3047	146.0186	5.23657200643706
CHEMBL4281585	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CSC2=NCCS2)nn1	13.8521410076078	-1.1102091676621	13.8521410076078	0.029160990123231	0.364689901509446	588.796	548.476	588.24401238	218	0	0.169930214348966	-0.392751198036695	0.392751198036695	0.169930214348966	1.3	2.15	2.95	32.2168745484757	9.36817015272649	2.81359591722187	-2.72223076063901	2.75221526757387	-2.77975267449639	8.38338369195981	-0.401663697760937	1.08144853672	1236.6470431118	27.8632320728199	23.3286065530746	24.9615997149301	19.1912149154587	14.7517200196904	16.7229171389974	13.3009348742306	15.6070236068157	10.9972702418269	13.283279072808	9.53749502450019	11.4235770063609	-1.24	1808314137.30594	27.5846567334392	9.90873311136216	3.83181584380858	243.474207861198	19.6867806972815	4.37574897041226	12.0732716757002	0	0	0	14.4687448518527	0	0	5.09868180830104	55.5843867003429	49.0101091602575	41.4981097527388	42.5724559979156	24.4813178813533	33.6827638155594	0	14.9938698391011	38.9910942793102	89.2719400421768	18.9044919771723	24.0428117801293	0	0	0	0	0	23.5237698987822	78.8723364153121	26.5658731043313	33.9986895466745	58.0663321317858	23.3412885179165	0	0	0	119.06	41.3498128775351	15.0075919737532	0	23.0340475080845	31.5663861463468	53.8034270763709	0	23.5237698987822	10.8786465067583	35.7308817195713	9.4737259076001	16.2681335868973	3.51497175566085	18.3286138332878	31.8556126629815	-0.202743790197257	1.20684681720021	0	4.18913017961885	10.7561016212174	0	0.793103448275862	40	2	9	4	3	7	0	1	1	11	2	11	7	4	2	6	8	3.4453	153.6696	5.85387196432176
CHEMBL4291796	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CSc2ncccn2)nn1	13.8588680944859	-1.12189575855663	13.8588680944859	0.017474399228703	0.207287678016107	581.739	542.427	581.267190348	220	0	0.187343249696272	-0.392751198036695	0.392751198036695	0.187343249696272	1.21951219512195	2.02439024390244	2.82926829268293	32.1665560195276	9.36817011665091	2.81358123918437	-2.72223076715186	2.75217641878126	-2.77975268532216	7.97908364813762	-0.401663721428709	1.07249619211555	1337.53407293084	28.5703388540064	23.6854091033065	24.5019056842342	19.6912149154587	14.8493642177578	15.8349627774113	13.3362105240865	14.2787091649463	10.9872502031887	11.8963712824515	9.49741892034784	10.1774593695505	-2.18	2741435830.6831	27.6410715836722	9.94027252449947	3.95126716849255	243.863170328269	19.6867806972815	0	17.2297081575209	0	0	0	9.47634011921701	9.96795704189442	0	5.09868180830104	43.8225017509517	55.0764762287191	48.1389432892182	36.0276995920031	24.4813178813533	17.5451298957561	0	24.9618268809955	33.9986895466745	94.4283765239975	6.60688196451292	42.5028659918171	0	0	0	0	0	11.7618849493911	72.1669344741349	26.5658731043313	33.9986895466745	58.0663321317858	41.9653744787893	0	0	0	132.48	47.2677189236965	15.0075919737532	0	17.1161414619231	48.8964978578403	24.9563928636265	11.7618849493911	18.4600542116878	10.8786465067583	40.7064340288301	9.4737259076001	15.0861852886515	1.51747285470129	22.3164433754757	32.5054717890611	-0.330749554394502	-0.026873928848538	1.79168489471585	7.44734090760044	9.77635770637051	0	0.7	41	2	10	4	2	6	0	2	2	11	2	11	8	4	2	6	8	3.1916	149.2076	5.22914798835786
CHEMBL4280484	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CSc2nncs2)nn1	13.8459681681016	-1.1180216676621	13.8459681681016	0.021348490123231	0.269431087124069	587.768	550.472	587.223611284	216	0	0.173928017160832	-0.392751198036695	0.392751198036695	0.173928017160832	1.275	2.125	2.925	32.1945717082306	9.36817015683308	2.81356705488984	-2.72223076124575	2.75218651596808	-2.77975267708945	7.99759078208601	-0.401663705545012	1.08735704256778	1301.78307180618	27.8632320728199	22.9389568553911	24.5719500172466	19.1912149154587	14.3407182692215	16.2059696401298	13.0094829203175	15.0651689989173	10.7795898598715	12.6734964148551	9.36048300066988	10.7257645249755	-1.7	1808314137.30594	27.1524476557842	9.6681420385586	3.71796255000579	241.471987167085	19.6867806972815	5.51053927361738	16.4129273563737	0	0	0	9.47634011921701	0	0	15.2960454249031	55.1592876288865	49.0101091602575	35.745256145992	36.0276995920031	24.4813178813533	28.8819157736908	0	25.1912334557032	33.9986895466745	93.6115957228503	6.60688196451292	29.5533510537467	0	0	0	0	0	23.0986708273258	72.3963410488426	26.5658731043313	33.9986895466745	58.0663321317858	28.1990787395718	0	0	0	132.48	47.2677189236965	15.0075919737532	0	17.1161414619231	37.3192397530936	35.716870167226	11.3367858779347	17.2724242230085	10.8786465067583	40.9358406035377	9.4737259076001	15.9905683941535	3.09830508899418	13.8459681681016	39.674562760667	1.42503978159502	0.033078934891238	0	4.05450301010909	9.794640528155	0	0.75	40	2	10	4	2	6	0	2	2	12	2	12	8	4	2	6	8	3.2531	147.0846	5.01772876696043
CHEMBL4288378	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CSc2nnnn2C)nn1	13.8577371458452	-1.12559834590285	13.8577371458452	0.01377181188249	0.265692468299259	585.731	546.419	585.273338348	222	0	0.208920477475055	-0.392751198036695	0.392751198036695	0.208920477475055	1.21951219512195	2.04878048780488	2.82926829268293	32.1665566484835	9.36817012782804	2.81359953906049	-2.72223076506632	2.75217230045053	-2.77975268621172	7.97920214434148	-0.401663730373546	1.07490016751686	1362.76616232291	28.733475560823	23.8477854867375	24.6642820676653	19.6018985179816	14.7135133670968	15.6991119267503	13.3899113835595	14.3324100244192	11.0264320106574	12.0706080812628	9.48098989069722	10.2078421905554	-2.19	2569289540.73634	27.6316684783943	9.66398506602942	3.80995741034833	242.772253036436	19.6867806972815	0	12.0732716757002	5.15643648182071	0	0	9.47634011921701	4.68180293514519	0	10.1973636166021	43.8225017509517	59.4368793515672	42.7929281286692	36.0276995920031	24.4813178813533	17.5451298957561	0	35.201124773857	41.0463615293517	94.4283765239975	6.60688196451292	24.0428117801293	0	0	0	0	0	11.7618849493911	82.4062323669964	33.6135450870085	33.9986895466745	58.0663321317858	23.5053202671015	0	0	0	150.3	47.2677189236965	15.0075919737532	0	17.1161414619231	43.7400613760196	30.1128293454472	11.7618849493911	11.7294749178224	10.8786465067583	46.2639289865464	9.4737259076001	16.6890154480285	1.49983396581241	13.8577371458452	43.9688970839251	-0.363765019405472	-0.064838612869514	0	3.9470613599393	9.75071758023784	1.79867438181999	0.785714285714286	41	2	12	4	2	6	0	2	2	13	2	13	8	4	2	6	8	1.9251	145.9736	4.93554201077308
CHEMBL4239445	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCc1cn(Cc2ccc(C)cc2)nn1	13.8679274067339	-1.12314477760432	13.8679274067339	0.016225380181021	0.532289571591206	547.696	506.368	547.304621412	214	0	0.169930214349007	-0.392751198036677	0.392751198036677	0.169930214349007	1.175	1.95	2.725	16.6893964049805	9.36816817434411	2.81360915586936	-2.72219183649754	2.75210652553053	-2.77984850431986	6.04417508533324	-0.401461384691518	1.14240701214912	1336.27064246695	28.0263687796364	23.7529771098458	23.7529771098458	19.085061765576	14.9012074919093	14.9012074919093	13.8327220814983	13.8327220814983	11.3878423583902	11.3878423583902	9.74954836105487	9.74954836105487	-2.39	1438599972.65389	26.505171450729	9.05307938773931	3.4864736528873	235.300764341011	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	61.8895365671041	55.0764762287191	29.8684677562586	42.5724559979156	24.4813178813533	5.78324494636494	0	14.9938698391011	33.9986895466745	90.4428236351206	6.60688196451292	59.4351830373697	0	0	0	0	0	0	62.1989774322405	27.2338411205105	40.9224267463651	62.7724134922537	42.6143520591273	0	0	0	106.7	47.2677189236965	15.0075919737532	0	17.1161414619231	37.9872077692728	24.9563928636265	11.126902983394	0	10.8786465067583	61.9276824604727	9.4737259076001	15.1324298762147	0	13.8679274067339	31.9470033567378	2.04530949765667	-0.670861979623632	8.40136150108262	3.87648288257603	11.8170141252886	0	0.65625	40	2	8	4	2	6	1	1	2	8	2	8	6	4	2	6	8	3.61842	146.9826	5.30980391997149
CHEMBL4250026	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCc1cn(Cc2ccc(Cl)cc2)nn1	13.8614116316996	-1.13139130538209	13.8614116316996	0.007978852403243	0.508791854029871	568.114	529.81	567.249998996	214	0	0.169930214349007	-0.392751198036677	0.392751198036677	0.169930214349007	1.2	1.975	2.75	35.4956924305306	9.36816820108477	2.8136119241649	-2.72219183644354	2.75213035930928	-2.77984850303987	6.30091587091857	-0.401461374784984	1.14240701214912	1342.69055684496	28.0263687796364	23.130941582855	23.8868705288735	19.085061765576	14.5901897284139	14.9681542014232	13.4735897025447	13.9100254830167	11.1804971827266	11.4324734980661	9.64587577322308	9.77186393089282	-2.1	1438599972.65389	26.7770606213127	9.19935720489553	3.5553487695151	239.239088453496	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	55.7942908287164	60.2854731659517	34.89110107	42.5724559979156	24.4813178813533	17.3841848365975	0	14.9938698391011	33.9986895466745	83.51908643543	6.60688196451292	58.8943648594141	0	0	0	0	0	11.6009398902325	62.1989774322405	27.2338411205105	33.9986895466745	57.2089620005568	42.6143520591273	5.02263331374133	0	0	106.7	47.2677189236965	15.0075919737532	0	17.1161414619231	43.0098410830141	30.5198443553235	0	4.68180293514519	30.4623118454595	30.7384769869356	21.0746657978326	15.0639145071041	5.99987655097267	13.8614116316996	32.5732951745639	0.674082682804688	-0.7034480694941	7.6683368097246	3.74447421498694	9.64583427541546	0	0.645161290322581	40	2	8	4	2	6	1	1	2	8	2	9	6	4	2	6	8	3.9634	147.2556	5.39577394691553
CHEMBL4246530	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCc1cn(Cc2ccc(OC)cc2)nn1	13.8771481926167	-1.13159930831366	13.8771481926167	0.007770849471678	0.493297168874984	563.695	522.367	563.299536032	220	0	0.169930214349007	-0.496768199928316	0.496768199928316	0.169930214349007	1.17073170731707	1.95121951219512	2.70731707317073	16.6894492992285	9.36816815774234	2.81363446484672	-2.72219184112301	2.7521535688371	-2.77984851095294	6.04418354674126	-0.40146140542032	1.12402648197644	1355.39383422477	28.733475560823	24.1612254003097	24.1612254003097	19.6230665680368	15.0135799276051	15.0135799276051	13.6951982179361	13.6951982179361	11.4262940489403	11.4262940489403	9.78700583962014	9.78700583962014	-2.59	2474105087.89838	27.2557525196754	9.45871132236769	3.71218546631036	240.414309570518	24.4236436510816	5.74951183328391	12.0732716757002	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	44.1933509384838	60.2854731659517	29.8684677562586	49.6822535391932	29.2181808351534	5.78324494636494	0	14.9938698391011	33.9986895466745	83.51908643543	13.7166795057905	53.8717315456727	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	69.308774973518	27.2338411205105	33.9986895466745	57.2089620005568	42.6143520591273	0	0	0	115.93	47.2677189236965	15.0075919737532	0	17.1161414619231	37.9872077692728	36.2693561886074	0	7.10979754127753	35.1441147806047	30.7384769869356	14.2105888614001	20.3379121360254	0	13.8771481926167	31.9409990876056	0.693810475281432	0.112803311595481	7.88052816774929	3.75968532111659	9.66260575645315	1.65117421822303	0.65625	41	2	9	4	2	6	1	1	2	9	2	9	7	4	2	6	8	3.3186	148.7976	5.30539480106643
CHEMBL4239470	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCc1cn(Cc2ccccc2Cl)nn1	13.8641081091347	-1.13432169066696	13.8641081091347	0.005048467118376	0.508791854029871	568.114	529.81	567.249998996	214	0	0.169930214349007	-0.392751198036677	0.392751198036677	0.169930214349007	1.225	2.025	2.825	35.4956926688216	9.36816820154699	2.81361894616553	-2.7221918304295	2.75214566023618	-2.77984849970101	6.30877411171026	-0.401461375577753	1.15081601378091	1359.94055684496	28.0263687796364	23.130941582855	23.8868705288735	19.1018985179816	14.5961727925576	14.9741372655669	13.4385330731316	13.8457331998722	11.2128480326483	11.5815757563922	9.67015326164829	9.86564806769521	-2.1	1467393258.73139	26.7770606213127	9.19935720489553	3.49208759895892	239.239088453496	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	61.860657897178	54.2191060974901	34.89110107	42.5724559979156	24.4813178813533	17.3841848365975	0	14.9938698391011	33.9986895466745	83.51908643543	6.60688196451292	58.8943648594141	0	0	0	0	0	11.6009398902325	62.1989774322405	27.2338411205105	33.9986895466745	57.2089620005568	42.6143520591273	5.02263331374133	0	0	106.7	47.2677189236965	15.0075919737532	0	17.1161414619231	43.0098410830141	30.5198443553235	0	4.68180293514519	30.4623118454595	30.7384769869356	21.0746657978326	15.0332776794312	6.30979324625181	13.8641081091347	32.5608603379236	0.535072545135333	-0.714358094794808	7.68641562092621	3.68636744487899	9.56624088889075	0	0.645161290322581	40	2	8	4	2	6	1	1	2	8	2	9	6	4	2	6	8	3.9634	147.2556	5.35951856302958
CHEMBL4245714	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCn1cc(CC2CC2)nn1	13.8001049735667	-1.10435320244985	13.8001049735667	0.035016955335491	0.58215443221876	497.636	458.324	497.288971348	196	0	0.16993021434922	-0.392751198036587	0.392751198036587	0.16993021434922	1.25	2.05555555555556	2.83333333333333	16.6896816158859	9.36817629116414	2.81360530106793	-2.72212614826985	2.7520332451129	-2.77991490420852	6.04412630446033	-0.401802713517554	1.2034125540743	1096.68834400736	25.0348049480737	21.43513986465	21.43513986465	17.1912149154587	13.9510317676617	13.9510317676617	13.3101162547924	13.3101162547924	11.0795882434352	11.0795882434352	9.48046648248296	9.48046648248296	-1.61	254436073.735991	23.5026756755945	7.71342750837344	2.92870604919556	211.967723210211	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	32.0606168015606	67.7696584522709	23.4476461333326	42.5724559979156	24.4813178813533	5.78324494636494	0	14.9938698391011	39.9165955928359	96.360729681282	6.60688196451292	24.0428117801293	0	0	0	0	0	0	62.1989774322405	27.2338411205105	39.9165955928359	64.4871537547118	18.3488837852808	0	0	0	106.7	35.4319068313737	15.0075919737532	0	28.9519535542459	31.5663861463468	37.2951205327139	12.841643245852	0	10.8786465067583	30.7384769869356	9.4737259076001	15.0496355243582	0	13.8001049735667	31.7624882692596	-0.092869435575514	0.15724369725993	0	7.06510641692663	9.6749572208711	0	0.821428571428571	36	2	8	5	2	7	0	1	1	8	2	8	6	5	2	7	8	2.6717	129.4256	5.42136079003193
CHEMBL4238213	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCn1cc(CCCCCCCC)nn1	13.8600364715604	-1.11057437044955	13.8600364715604	0.02879578733579	0.303055233319956	555.76	506.368	555.367221668	222	0	0.16993021434922	-0.392751198036587	0.392751198036587	0.16993021434922	1.15	1.925	2.725	16.6896883705688	9.3681761899857	2.81362606010928	-2.72212615146317	2.75205509938391	-2.77991491218099	6.04413927212986	-0.401802779357733	1.18001713644115	1117.7793996078	28.2858818036303	24.6862167202066	24.6862167202066	19.1735768252536	15.9333936774567	15.9333936774567	14.1803833895527	14.1803833895527	11.6713225127287	11.6713225127287	9.97019446124403	9.97019446124403	-1.61	1195943740.40932	28.506883583885	10.5860604312147	4.10340489165438	238.433322821326	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	71.0884621158813	55.4309307831835	23.4476461333326	42.5724559979156	24.4813178813533	5.78324494636494	0	14.9938698391011	33.9986895466745	128.967753372677	6.60688196451292	24.0428117801293	0	0	0	0	0	0	62.1989774322405	27.2338411205105	33.9986895466745	97.0941774461064	18.3488837852808	0	0	0	106.7	41.3498128775351	15.0075919737532	0	23.0340475080845	31.5663861463468	37.7980361094785	32.1041081146301	0	10.8786465067583	37.6622141866263	9.4737259076001	15.1333590221605	0	13.8600364715604	31.9666318111268	-0.129413207887144	-0.624123064698699	0	11.9561422067863	11.9207000942852	0	0.84375	40	2	8	4	2	6	0	1	1	8	2	8	11	4	2	6	7	4.62220000000001	150.0776	5.27408836770495
CHEMBL4249965	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCn1cc(Cc2ccccc2)nn1	13.8503233869124	-1.1235715715858	13.8503233869124	0.015798586199539	0.548933150313151	533.669	494.357	533.288971348	208	0	0.16993021434922	-0.392751198036587	0.392751198036587	0.16993021434922	1.17948717948718	1.97435897435897	2.76923076923077	16.6896861647745	9.36817620700263	2.81360305959844	-2.72212614380887	2.75201703229071	-2.77991491826831	6.04416337352627	-0.401802738249853	1.15900283554403	1292.14762198387	27.1561252916333	22.8303273790354	22.8303273790354	18.6912149154587	14.4905238893864	14.4905238893864	13.3249916915365	13.3249916915365	11.112919282096	11.112919282096	9.65519444880398	9.65519444880398	-2.39	1009042281.69521	25.5694041590712	8.8030243820926	3.41011771824766	228.935822226614	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	62.3924521438687	48.1527390290285	29.8684677562586	42.5724559979156	24.4813178813533	5.78324494636494	0	14.9938698391011	33.9986895466745	83.51908643543	6.60688196451292	59.9380986141343	0	0	0	0	0	0	62.1989774322405	27.2338411205105	33.9986895466745	57.2089620005568	48.6807191275889	0	0	0	106.7	47.2677189236965	15.0075919737532	0	17.1161414619231	31.5663861463468	31.3772144865525	5.563451491697	4.68180293514519	24.3959447769979	42.8712111238589	9.4737259076001	15.0514783719513	0	13.8503233869124	31.8760007040514	0.883008019832638	-0.675335797827835	10.1981060628677	3.99223044478444	9.57418880742791	0	0.645161290322581	39	2	8	4	2	6	1	1	2	8	2	8	6	4	2	6	8	3.31	142.2456	4.95000714307986
CHEMBL4247084	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	13.2957060185185	-1.1224537037037	13.2957060185185	0.016916454081633	0.576246913479339	348.439	320.215	348.193673996	138	0	0.169930212106285	-0.392751198990094	0.392751198990094	0.169930212106285	1.16	1.88	2.6	16.6180193046388	9.36859206862735	2.80991966851287	-2.71634659247054	2.7471316494146	-2.77651809912955	6.04401417357892	-0.393056554829824	1.76238611448254	670.997663986965	17.9387931098259	14.9422299388743	14.9422299388743	11.6860822800097	9.61984641232489	9.61984641232489	9.83930611908984	9.83930611908984	8.73538714317253	8.73538714317253	7.90053429598366	7.90053429598366	-0.75	510686.932558326	16.4255814864124	4.55838345585505	1.51485945404864	147.612160987673	20.0564451383222	0	12.0732716757002	0	0	0	4.79453718407182	0	0	0	26.8472317059058	42.5892875373315	17.2508025617196	23.7268896326417	24.850982322394	5.78324494636494	0	0	33.9986895466745	70.5535084065914	0	12.1520402136678	0	0	0	0	0	0	45.7047530234672	9.53140013787187	33.9986895466745	45.9515825140113	12.1520402136678	0	0	0	86.99	41.3498128775351	20.1141193685939	0	23.0340475080845	18.4147477759213	19.262464868778	0	0	0	20.4264100829797	4.73686295380005	5.98916666666667	0	13.2957060185185	33.2177099867725	-1.3370099914966	-0.793320814436887	0	0.652220096371882	8.3921947042706	0	0.85	25	3	5	4	2	6	0	0	0	5	3	5	0	4	2	6	6	1.4032	89.2424	4.61439372640169
CHEMBL4290709	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCCN=[N+]=[N-]	13.6223179500304	-1.11676757558319	13.6223179500304	0.022602582202149	0.227434914177848	431.533	398.269	431.242021156	170	0	0.169930214348966	-0.392751198036695	0.392751198036695	0.169930214348966	1.32258064516129	2.09677419354839	2.83870967741935	16.6893593931658	9.36817035327749	2.81328927706741	-2.72223661780104	2.75181281197363	-2.77975154223797	6.04408662326552	-0.401560668563194	1.58856390298361	854.150007691469	22.1814337969452	18.3662257638977	18.3662257638977	14.7240870824705	11.6022526835849	11.6022526835849	10.9976886695192	10.9976886695192	9.4440652909711	9.4440652909711	8.43846118725731	8.43846118725731	-1.44	10093875.2756159	21.4080411864399	7.02735924193019	2.51180646946284	182.160020826949	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	0	0	0	31.9614818315352	54.5412381590427	35.3141525793975	23.7268896326417	24.4813178813533	5.78324494636494	0	0	39.1129396723039	76.9743300295174	13.1516383704255	22.5948808597055	0	0	0	0	0	0	53.749863999052	14.2682630916719	33.9986895466745	52.3724041369373	17.2662903392972	0	10.4428406460377	0	124.75	47.2677189236965	15.0075919737532	0	17.1161414619231	37.9872077692728	19.262464868778	0	0	0	30.4523718558616	15.0048549063854	12.7974337049635	0	16.4078486997691	26.4128839058835	7.31198546528356	-0.681992312332354	0	1.8790973295884	9.28940987351093	0	0.869565217391304	31	2	8	4	2	6	0	0	0	6	2	8	5	4	2	6	6	3.1279	111.6056	5
CHEMBL4251371	C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCN=[N+]=[N-]	13.5805674569338	-1.13094887723608	13.5805674569338	0.008421280549257	0.23918537044521	417.506	386.258	417.226371092	164	0	0.169930214348948	-0.392751198036702	0.392751198036702	0.169930214348948	1.33333333333333	2.1	2.83333333333333	16.6895783504472	9.36817726066512	2.81327021742707	-2.72215848835952	2.75166199463722	-2.77990655732377	6.04408205643837	-0.401164775667072	1.64371890675432	838.629640691681	21.4743270157586	17.6591189827111	17.6591189827111	14.2240870824705	11.1022526835849	11.1022526835849	10.6441352789259	10.6441352789259	9.23290093358281	9.23290093358281	8.31339691008439	8.31339691008439	-1.44	6190765.30668475	20.4619885420377	6.53110447966564	2.21245554894573	175.795078712552	19.6867806972815	0	12.0732716757002	0	0	0	4.79453718407182	0	0	0	31.9614818315352	48.1204165361167	28.7072706148846	30.3337715971546	24.4813178813533	5.78324494636494	0	0	39.1129396723039	70.5535084065914	13.1516383704255	22.5948808597055	0	0	0	0	0	0	53.749863999052	14.2682630916719	33.9986895466745	45.9515825140113	17.2662903392972	0	10.4428406460377	0	124.75	47.2677189236965	15.0075919737532	0	30.2677798323486	18.4147477759213	19.262464868778	0	0	0	30.4523718558616	15.0048549063854	12.6136933106576	0	16.3621183180062	26.320978983038	7.31163719003149	-0.745396778329228	0	1.12388663550054	8.92974900776209	0	0.863636363636364	30	2	8	4	2	6	0	0	0	6	2	8	4	4	2	6	6	2.7378	106.9886	4.9100948885606
CHEMBL453801	C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	13.1672530864198	-1.18001747921391	13.1672530864198	0.048274019484337	0.38205710653201	362.422	336.214	362.172938552	142	0	0.320136606463423	-0.460791508036762	0.460791508036762	0.320136606463423	1.19230769230769	1.92307692307692	2.65384615384615	16.6156170942191	9.43313134305534	2.77769586996649	-2.62226683968719	2.70555385481968	-2.69971316197821	6.14967747622855	-0.253123966940374	1.71715741526548	727.813050952266	18.6458998910125	15.2341626551124	15.2341626551124	12.1692455276041	9.59481077017212	9.59481077017212	9.61512750057831	9.61512750057831	8.48446052039604	8.48446052039604	7.21485416573416	7.21485416573416	-1.24	974289.824638807	16.899184580655	4.77691732474893	1.57343597551931	152.092994565028	19.6867806972815	11.5189568571451	12.0732716757002	0	0	5.96930528795185	9.58907436814364	0	0	0	20.4264100829797	42.0863719605669	17.7537181384842	12.7108483522612	29.2758550654251	11.7525502343168	0	0	33.9986895466745	58.0287203959171	6.60688196451292	12.1520402136678	0	0	0	0	0	0	47.0704464933429	19.0628002757437	33.9986895466745	39.5307608910853	12.1520402136678	0	0	0	93.06	46.6301422471354	19.8021291578251	0	24.2259390032007	18.4147477759213	12.841643245852	0	0	13.8474743993812	6.5789356835985	9.4737259076001	11.5770278250189	0	26.2519672776518	21.3806631078357	-1.8752285026665	-1.21512497900395	0	0.048179301041403	8.08251597012262	0	0.8	26	2	6	3	2	5	0	0	0	6	2	6	0	3	2	5	5	1.1954	89.5776	4.71331903064507
CHEMBL3585635	C=C1C(O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3	11.2088168461829	-0.725574189552363	11.2088168461829	0.070234788359789	0.764639899555709	318.457	288.217	318.21949482	128	0	0.302861413102558	-0.481230131203767	0.481230131203767	0.302861413102558	1.34782608695652	2.04347826086957	2.65217391304348	16.365238883507	9.4544728382529	2.63331095779538	-2.58920909578554	2.68692076115375	-2.53848001682327	5.66291886121125	-0.14217578081967	1.99785684817042	551.090040312691	16.9911993526332	14.4760375889012	14.4760375889012	10.7207037776161	8.96096928030786	8.96096928030786	8.57876918192388	8.57876918192388	7.50734760377216	7.50734760377216	6.48865014195372	6.48865014195372	-1.09	127381.641434143	16.7568079010216	5.47487352839828	2.3086596858212	139.026441280845	10.2130547896814	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	25.6547130969569	74.1904800751969	11.8358120923228	6.1039663877483	15.0075919737532	5.96930528795185	0	0	28.5836990772777	64.8971921476116	0	24.3040804273355	0	0	0	0	0	0	22.2863264653816	4.79453718407182	28.5836990772777	58.7932257598633	24.3040804273355	0	0	0	57.53	12.0732716757002	15.0075919737532	0	17.2508025617196	24.1745397614102	37.6772126446993	5.57310453006927	0	0	27.0053457665782	0	0	0	11.2088168461829	20.1672402525825	2.04273751784665	0.465853699504493	0	5.72652045540438	12.7221645618124	0	0.75	23	2	3	3	0	3	0	0	0	2	2	3	4	3	0	3	3	4.177	90.9256000000001	3.86454930065449
CHEMBL4444185	C=C1C2=C(C(=O)N1OC)[C@@H](F)[C@@](C)(O)[C@H](CCCCC)O2	14.6772200963719	-1.82196617535903	14.6772200963719	0.099419879062736	0.79090015980231	299.342	277.166	299.153286404	118	0	0.284641709233513	-0.484417647870949	0.484417647870949	0.284641709233513	1.52380952380952	2.19047619047619	2.76190476190476	19.144452944835	9.83313932573159	2.54917295289853	-2.39200475187697	2.43438867888744	-2.52870840182796	5.99850482411002	-0.159041062844199	2.28107012883085	486.065289384309	15.7840925714467	12.6873709797127	12.6873709797127	9.85660780098705	7.20874517667235	7.20874517667235	5.66225066092268	5.66225066092268	4.09771940617432	4.09771940617432	2.77275088388211	2.77275088388211	-1.4	44123.8213882333	15.9789235554718	5.76984457618972	2.46490073868883	123.519826141816	9.84339034864076	22.9751610418571	11.9308402671665	0	5.90717972935151	0	9.63212576780846	4.39041504767482	5.06321772496535	0	26.3443161291411	19.7653804455426	0	7.10979754127753	23.865931164124	5.90717972935151	0	5.06321772496535	0	57.4074534853276	7.10979754127753	23.6082443983798	0	0	0	4.39041504767482	0	0	41.0634149846774	14.3689887216085	0	39.5307608910853	23.6082443983798	0	0	0	59	23.7838723235938	14.2914796265873	0	17.0293087147813	6.42082162292601	24.3256825937434	14.0335347409682	0	0	13.5026728832891	9.57445153753668	20.3821841931217	0	16.9897169768964	11.3273914241623	-1.77643812463257	-0.569762350928025	0	0.803182163488801	7.12979371009449	1.29726534113033	0.666666666666667	21	1	5	0	2	2	0	0	0	4	1	6	5	0	0	0	2	2.226	74.5558000000001	4.92081875395238
CHEMBL3632630	C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](C)(O)[C@H](CCCCC)O2	12.1775448354656	-1.52156131897203	12.1775448354656	0.01258474531788	0.746641427436381	297.351	274.167	297.157622836	118	0	0.284315049893922	-0.484438154311293	0.484438154311293	0.284315049893922	1.47619047619048	2.14285714285714	2.71428571428571	16.6814716174747	9.8237971843795	2.53785877846086	-2.40367628057933	2.42029698480799	-2.54696971196404	5.99816609443273	-0.161930753039334	2.28107012883085	482.455648909872	15.7840925714467	12.7566201022035	12.7566201022035	9.85660780098705	7.24872617618352	7.24872617618352	5.70223166043385	5.70223166043385	4.15818194937214	4.15818194937214	2.80325250113707	2.80325250113707	-1.37	44123.8213882333	16.0083862147492	5.78787436720163	2.47455103890698	124.148524491086	14.9499177434815	23.5060228995361	5.75916487165618	0	5.90717972935151	0	9.63212576780846	0	5.06321772496535	0	26.3443161291411	19.7653804455426	0	12.6829020713468	24.5820435112899	5.90717972935151	0	5.06321772496535	0	57.3397444775656	7.10979754127753	23.6082443983798	0	0	0	0	0	0	46.1022333717561	14.3689887216085	0	39.5307608910853	23.6082443983798	0	0	0	79.23	23.7161633158318	15.0075919737532	0	17.0293087147813	6.42082162292601	24.3256825937434	14.0335347409682	0	0	13.5026728832891	9.57445153753668	5.78496409674981	0	17.1252725324519	21.9359263983371	-1.25199368018813	-0.319762350928025	0	1.63580404557497	7.33504062367473	1.33808166766094	0.666666666666667	21	2	6	0	2	2	0	0	0	5	2	6	5	0	0	0	2	1.2488	75.6666	4.49485002168009
CHEMBL4468630	C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CCCCCl)[C@@](C)(O)[C@H](CCCCC)O2	12.770651730925	-1.56110030251813	12.770651730925	0.064152686794882	0.334774629797952	415.914	385.674	415.17616536	158	0	0.306009618266691	-0.484344169708098	0.484344169708098	0.306009618266691	1.35714285714286	2.07142857142857	2.67857142857143	35.4956636651731	9.82017936678807	2.56332644361363	-2.42037284764669	2.4370972393211	-2.56375935141769	6.17365199607218	-0.183127580357442	2.30928488546585	644.607169403251	20.896976746569	16.8322946853866	17.5882236314051	13.2884594535652	9.75529246980144	10.2898149536263	7.31568364689927	7.6936481199085	5.13798915071333	5.40525039262576	3.51851400049351	3.70749623699812	-1.57	1247779.63437491	22.7163351900021	9.76202105401412	4.52680071209825	170.757334867305	14.5802533024408	22.9751610418571	11.8631312594045	0	5.90717972935151	5.96930528795185	14.4266629518803	0	5.06321772496535	11.6009398902325	26.3443161291411	32.6070236913947	12.3008250678963	7.10979754127753	29.0069162543211	23.4774249075359	0	5.06321772496535	0	76.6022093463436	12.9898009862479	23.6082443983798	0	0	0	0	0	11.6009398902325	52.8450147098376	23.9003888594804	0	58.7932257598633	23.6082443983798	0	0	0	85.3	29.6854686037836	14.6956017629844	0	23.4501303377073	25.1424683137484	24.3256825937434	14.0335347409682	0	0	13.5026728832891	25.9122543815692	11.577347769074	5.65200304874018	30.2091009592159	12.2147513236623	-1.25928047282793	-0.365233293367086	0	3.01845343724024	7.47510081386687	1.33886752550662	0.7	28	1	7	0	2	2	0	0	0	6	1	8	10	0	0	0	2	3.2088	104.1108	5.03621217265444
CHEMBL3633245	C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CCl)[C@@](C)(O)[C@H](CCCCC)O2	12.5830767704618	-1.5893005165029	12.5830767704618	0.01579462186109	0.41733711172244	373.833	349.641	373.129215168	140	0	0.321104006447722	-0.484344169652844	0.484344169652844	0.321104006447722	1.48	2.16	2.72	35.4956638044184	9.82059761843436	2.56322795391302	-2.41932303696563	2.4358249092149	-2.56467516917179	6.26009748399124	-0.181024146934298	2.408982342247	599.945492125459	18.7756564030094	14.710974341827	15.4669032878455	11.7884594535652	8.25529246980143	8.78981495362629	6.30322525016432	6.57048649207675	4.48256663434655	4.70078452458254	3.12725678926235	3.19025086809722	-1.57	292400.047790176	19.7507640968063	7.76167177148479	3.53942698931122	151.662508524116	14.5802533024408	28.8551644868274	11.8631312594045	0	5.90717972935151	5.96930528795185	14.4266629518803	0	5.06321772496535	11.6009398902325	26.3443161291411	19.7653804455426	0	7.10979754127753	29.0069162543211	23.4774249075359	0	5.06321772496535	0	57.3397444775656	12.9898009862479	23.6082443983798	0	0	0	0	0	11.6009398902325	52.8450147098376	23.9003888594804	0	39.5307608910853	23.6082443983798	0	0	0	85.3	29.6854686037836	14.6956017629844	0	22.9093121597516	6.42082162292601	24.3256825937434	14.0335347409682	0	0	13.5026728832891	25.9122543815692	11.2106299603175	5.52596708079212	29.362075822328	11.9821821460066	-1.36015962249097	-1.51727914603501	0	1.47728870885496	7.36276241884707	1.31764374249088	0.647058823529412	25	1	7	0	2	2	0	0	0	6	1	8	7	0	0	0	2	2.0385	90.2598	5.61978875828839
CHEMBL4467698	C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CSc1nc3ccccc3[nH]1)[C@@](C)(O)[C@H](CCCCC)O2	12.9862809816888	-1.61909207298367	12.9862809816888	0.03303575159275	0.314022000983797	487.578	458.346	487.177706648	182	0	0.316608691287571	-0.484344169668799	0.484344169668799	0.316608691287571	1.38235294117647	2.14705882352941	2.85294117647059	32.1665558079955	9.82059405587444	2.5640146582185	-2.41995175829241	2.43790548522389	-2.56497182698159	7.99334377248947	-0.180931186118862	1.53748078981972	1107.68172161868	24.4574546788841	19.4978728315401	20.3143694124678	16.272424038959	11.2553943724053	12.2409929320588	8.51737478552027	9.48142338577688	6.06784463527253	6.91467064066994	4.25481592789008	4.92245022753789	-2.82	45682090.3288631	24.3091887063325	9.81045720068517	4.44767975845614	201.649919462359	19.564231823388	22.9751610418571	17.0195677412252	0	5.90717972935151	5.96930528795185	14.4266629518803	4.98397852094721	5.06321772496535	0	50.2389352154555	31.8981145824659	0	23.8960525832568	29.0069162543211	34.671771401927	0	15.0311747668598	0	62.4961809593863	12.8626511480243	47.8737126722262	0	0	0	0	0	11.7618849493911	62.6858219135084	23.9003888594804	0	39.5307608910853	53.0301491540469	0	11.0334014352325	0	113.98	29.6854686037836	14.6956017629844	0	22.7821623215281	11.5772581047467	35.3590840289759	25.7954196903593	0	24.2654682738464	23.4706299251835	14.3113144913367	11.7688449059984	1.18454770012535	38.5602579965473	12.9893545344469	0.294991205393788	-1.02253081409331	7.55813856258028	1.41117724623807	7.50184754838233	1.33670444771417	0.458333333333333	34	2	9	0	2	2	1	1	2	8	2	10	9	0	0	0	4	3.4683	126.3575	5.19382002601611
CHEMBL4455134	C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CSc1nc3ccccc3o1)[C@@](C)(O)[C@H](CCCCC)O2	12.9762809816888	-1.63471707298367	12.9762809816888	0.01741075159275	0.320490867186197	488.562	460.338	488.161722236	182	0	0.316671585968646	-0.484344169668799	0.484344169668799	0.316671585968646	1.35294117647059	2.11764705882353	2.82352941176471	32.1665676373461	9.82059406427776	2.56410737937709	-2.4198921769214	2.43828104664261	-2.56496255561226	7.99260564249099	-0.180936870647331	1.53748078981972	1106.29489967076	24.4574546788841	19.406121122004	20.2226177029317	16.272424038959	11.1636426628692	12.1492412225227	8.40576744841246	9.3323585701038	5.96121523576418	6.7628260647793	4.16325115274143	4.78422160298187	-2.82	45682090.3288631	24.3091887063325	9.81045720068517	4.44767975845614	201.235088305422	18.9974042394942	34.2447153662201	17.4461514010467	0	11.1299356351982	5.96930528795185	14.4266629518803	4.98397852094721	5.06321772496535	0	50.2389352154555	31.8981145824659	0	7.10979754127753	33.4240671913744	34.738090825953	0	10.0471962459126	0	62.5625003834123	12.8626511480243	47.8737126722262	0	0	0	0	0	11.7618849493911	57.7018433925612	23.9003888594804	0	39.5307608910853	57.5136195151262	0	11.0997208592585	0	111.33	29.6854686037836	14.6956017629844	0	22.7821623215281	22.7432983880312	36.0875675431345	14.0335347409682	6.06636706846161	18.1991012053848	18.4866514042363	18.7284654283901	17.3579339960755	1.07343658901424	35.2568258132189	12.7170088554346	-0.107369905717323	-1.149722172118	7.28202745146917	1.34729733694274	7.47613536574374	1.32976000326972	0.458333333333333	34	1	9	0	2	2	1	1	2	9	1	10	9	0	0	0	4	3.7332	124.2728	5.23657200643706
CHEMBL4475941	C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CSc1nc3ccccc3s1)[C@@](C)(O)[C@H](CCCCC)O2	12.9929476483554	-1.608675406317	12.9929476483554	0.014382215657919	0.308251254419421	504.63	476.406	504.138878616	182	0	0.316581142085332	-0.484344169668799	0.484344169668799	0.316581142085332	1.38235294117647	2.14705882352941	2.85294117647059	32.1945885404172	9.82059407504336	2.56402210001206	-2.41995689237445	2.4391797393264	-2.56495679204879	8.01272577137155	-0.180928246194108	1.53748078981972	1108.43660912084	24.4574546788841	19.406121122004	21.0391142838594	16.272424038959	11.1636426628692	12.9657378034504	8.40576744841246	10.6588833067982	5.96121523576418	8.11408783062459	4.16325115274143	6.01431529722399	-2.4	45682090.3288631	24.7159744729192	10.0694429421309	4.59357208448118	206.081122311756	14.5802533024408	22.9751610418571	16.202786940078	0	5.90717972935151	5.96930528795185	14.4266629518803	4.98397852094721	5.06321772496535	11.3367858779347	50.2389352154555	31.8981145824659	0	23.0792717821097	29.0069162543211	45.1917764787146	0	10.0471962459126	0	61.6794001582391	12.8626511480243	47.8737126722262	0	0	0	0	0	23.0986708273258	57.7018433925612	23.9003888594804	0	39.5307608910853	52.2133683528998	0	10.2166206340854	0	98.19	29.6854686037836	14.6956017629844	0	22.7821623215281	6.42082162292601	38.8819589085023	37.132205568294	0	24.2654682738464	18.4866514042363	14.3113144913367	13.5674404799689	2.75117524834542	35.5187480660503	12.4300728437227	-0.469332965918326	-0.937736575410186	7.74221263665436	1.45376385243496	7.51898900347473	1.3413340773438	0.458333333333333	34	1	8	0	2	2	1	1	2	9	1	10	9	0	0	0	4	4.2017	129.8838	5.30102999566398
CHEMBL2419354	C=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1	11.2903006464812	-0.855332224905143	11.2903006464812	0.131948258773777	0.404885163532445	408.579	368.259	408.28757438	166	0	0.308479173270887	-0.480961146564302	0.480961146564302	0.308479173270887	1.31034482758621	2	2.55172413793103	17.2146384453213	9.61233413703555	2.46521466166023	-2.4794964778943	2.48634428918194	-2.4816392027603	5.69709824280941	-0.410538116386017	1.81537919918292	627.182276854668	21.8720327201867	18.9222906818259	18.9222906818259	13.4011015524953	11.0372349998192	11.0372349998192	10.1239203462084	10.1239203462084	7.30973587012794	7.30973587012794	4.62938276974662	4.62938276974662	-1.17	1322353.53017054	24.102676227419	9.31808233791094	5.70854399099911	175.648426666712	10.2130547896814	11.705017198732	0	0	0	5.96930528795185	4.79453718407182	9.77514190651223	0	0	32.0755347198829	89.546701204872	0	11.5189568571451	24.7827338802655	5.96930528795185	0	0	11.3328965155582	109.712148614503	0	23.8011648505709	0	0	0	0	0	0	33.4884280873489	14.569679090584	11.3328965155582	92.4060806047872	23.8011648505709	0	0	0	75.99	17.4882621450969	9.90106457891253	0	17.1200076681288	12.841643245852	50.5188558905514	5.57310453006927	6.92373719969062	6.92373719969062	33.4261673895042	14.8816693013529	0	0	22.1035170842651	20.4022279967918	0.940761917467833	-1.4189599864051	0	9.63015843612604	14.2589612184209	0	0.791666666666667	29	2	5	1	1	2	0	0	0	4	2	5	8	1	1	2	2	5.58050000000001	114.3436	4.13667713987954
CHEMBL2419355	C=C1CCC[C@@H]2[C@@](C)(CC[C@@]3(C)CC[C@H]([C@H](C)C(=O)OC)OO3)[C@H](C)CC[C@@]12C	11.8085592137964	-0.296858272891598	11.8085592137964	0.21789270730739	0.307694159036073	406.607	364.271	406.308309824	166	0	0.310641024564934	-0.468726634515456	0.468726634515456	0.310641024564934	1.20689655172414	1.93103448275862	2.55172413793103	17.2146650677511	9.45783515460006	2.53994802825327	-2.5896514156957	2.62666831329866	-2.50946422697048	5.71992033527627	-0.411751892283567	1.64939746388324	620.312894347987	21.4493829893763	19.5134620504794	19.5134620504794	13.5551317587405	11.6617892782649	11.6617892782649	10.9298021662676	10.9298021662676	9.22038383771866	9.22038383771866	6.47549476190965	6.47549476190965	-0.87	2108916.54595439	22.8071519675388	8.33937942278917	4.16593309716646	177.222218384879	4.73686295380005	11.705017198732	0	0	0	5.96930528795185	4.79453718407182	9.77514190651223	0	0	32.9232518127396	94.3006620368317	0	13.0277035874389	19.3065420443841	5.96930528795185	0	0	28.5836990772777	104.111097803519	7.10979754127753	12.1520402136678	0	0	0	0	0	0	24.7841200279614	19.3065420443841	28.5836990772777	92.4060806047872	12.1520402136678	0	0	0	44.76	0	4.79453718407182	0	23.5922285328452	22.6657930311163	25.683286491704	44.7870101859768	0	6.92373719969062	34.273884482361	14.5120048603123	4.85588105058645	0	23.4372548996324	0	1.79977175024114	0.892439060006128	0	10.0529973846754	15.955353367873	1.42296915365217	0.88	29	0	4	2	1	3	0	0	0	4	0	4	5	2	1	3	3	6.24380000000001	115.104	4.35654732351381
CHEMBL606379	C=C1CC[C@@H]2[C@@H](/C=C/[C@](C)(O)CC[C@H]1OC(C)=O)CC[C@@H]2C(C)C	11.4229103331466	-0.85765235260771	11.4229103331466	0.273141901822457	0.59024397038353	334.5	300.228	334.250794948	136	0	0.30272751955524	-0.458040111938606	0.458040111938606	0.30272751955524	1.33333333333333	2.04166666666667	2.66666666666667	16.5423573597177	9.78584294931644	2.36810723982144	-2.27226389050053	2.45223487369034	-2.25887854088654	5.66030560234231	-0.144922106276017	2.22090915030227	489.312325306461	17.9054129150063	15.7549095290609	15.7549095290609	11.1931777841789	9.45992815648018	9.45992815648018	8.36289384480198	8.36289384480198	5.96701370518358	5.96701370518358	4.52269179405078	4.52269179405078	-1.09	169299.995829694	19.2375912162594	7.86051038062355	4.95264949901355	146.716526026081	9.84339034864076	6.1039663877483	0	0	0	5.96930528795185	4.79453718407182	0	0	0	32.5784502966475	74.6933956519615	6.92373719969062	5.60105081098369	14.6379275327126	5.96930528795185	0	0	23.6716241846456	77.9248957350505	0	24.3040804273355	0	0	0	0	0	0	22.7808498815245	9.53140013787187	23.6716241846456	66.2198785363186	24.3040804273355	0	0	0	46.53	5.60105081098369	9.90106457891253	0	12.0732716757002	30.5953613843362	24.3326538220827	19.7653804455426	0	12.9997573065245	26.5024301898136	4.73686295380005	5.4814666005291	0	11.4229103331466	10.6643819286974	0.138695908919123	2.30438226988326	0	9.61564226925338	12.1225206895711	0	0.761904761904762	24	1	3	2	0	2	0	0	0	3	1	3	2	1	0	1	2	4.65390000000001	97.4678000000001	4.46852108295775
CHEMBL3120657	C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)C2(C)C	4.35405706727135	0.654976851851852	4.35405706727135	0.654976851851852	0.516860746522009	204.357	180.165	204.187800768	84	0	-0.017196169486362	-0.099570480432218	0.099570480432218	0.017196169486362	1.2	1.93333333333333	2.66666666666667	14.6815002450402	9.79638283756713	2.63661972198057	-2.25019551991386	2.70011158114843	-2.18450502917109	5.19508583297942	0.279952711024866	1.9302418196237	299.160171243986	10.7925287398839	10.4222852518809	10.4222852518809	7.031710636091	6.70856065888554	6.70856065888554	6.88904462032799	6.88904462032799	5.90934986657549	5.90934986657549	4.93301036686325	4.93301036686325	-0.26	3550.26915671572	9.93024678511325	2.89809538463298	1.19913257512533	94.1413441366101	0	0	0	0	0	0	0	0	0	0	32.9232518127396	60.6878071919078	0	0	0	0	0	0	35.0045207002037	46.4544980907759	0	12.1520402136678	0	0	0	0	0	0	0	0	35.0045207002037	46.4544980907759	12.1520402136678	0	0	0	0	0	0	0	0	5.41499046939678	29.589530230807	25.683286491704	5.57310453006927	0	27.3501472826704	0	0	0	0	0	2.24511574074074	4.8749537037037	0	5.63127314814815	11.8319907407407	0	0.866666666666667	15	0	0	3	0	3	0	0	0	0	0	0	0	3	0	3	3	4.2709	64.5130000000001	4.45593195564972
CHEMBL4638010	C=C1CC[C@H]2O[C@@]2(C)[C@H](OC(=O)C=C(C)C)/C=C/[C@@](C)(CCC=C(C)C)CC1=O	12.7546665204318	-0.559391600004199	12.7546665204318	0.045154167638385	0.259295698556606	400.559	364.271	400.261359632	160	0	0.330876645101764	-0.451770980390516	0.451770980390516	0.330876645101764	1.27586206896552	1.96551724137931	2.58620689655172	16.6469035335864	9.78177384757826	2.5801995676872	-2.26538346307174	2.45575595666396	-2.32374950525176	5.94855458539069	-0.143113504545348	2.3192832333853	748.785044114332	21.8196264773794	18.8397354641125	18.8397354641125	13.4488319538621	10.5208821098484	10.5208821098484	9.44498960189674	9.44498960189674	5.8013238908121	5.8013238908121	3.78797411177058	3.78797411177058	-1.94	1756977.02720254	23.3400231049543	9.25119867933159	6.53127732032836	175.277921996654	9.4737259076001	5.60105081098369	11.8872113341132	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	36.8009221570954	77.3660875964571	12.4968417297599	6.1039663877483	19.0628002757437	11.7525502343168	0	0	5.41499046939678	91.4555148992541	0	47.6023297011418	0	0	0	0	0	0	29.5615338207971	19.0628002757437	5.41499046939678	73.6465313127738	47.6023297011418	0	0	0	55.9	11.705017198732	9.58907436814364	0	23.2715070914619	24.8355693988473	18.4147477759213	11.6491246369032	0	32.9232518127396	33.4261673895042	9.4737259076001	11.724094036158	0	25.0509910991486	0	1.91796433502521	-0.256096155544657	0	10.5957428714714	15.9673038137415	0	0.6	29	0	4	1	1	2	0	0	0	4	0	4	5	0	1	1	2	5.64000000000001	116.499	5.36653154442041
CHEMBL186141	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	11.7548567474893	-0.843662380847401	11.7548567474893	0.02802697467876	0.411450734901697	350.455	320.215	350.20932406	140	0	0.336070331315979	-0.459129829613819	0.459129829613819	0.336070331315979	1.32	2.04	2.64	16.5516854279016	9.45895994766831	2.56888403077999	-2.5946654582756	2.61214751995681	-2.56908869620509	5.9112753084467	-0.150654855574916	1.89136439272794	596.893933058858	18.4054129150063	15.2017429628681	15.2017429628681	11.7360532107579	9.25572992742594	9.25572992742594	8.53574686331071	8.53574686331071	7.23390044787655	7.23390044787655	5.56342532691968	5.56342532691968	-1.17	386791.333978811	18.6160292639761	6.52611350660424	2.86211285718285	148.934220262548	20.0564451383222	12.7108483522612	0	0	0	5.96930528795185	0	4.79453718407182	0	0	32.0755347198829	49.3549106763496	5.41499046939678	18.2839528823305	24.850982322394	5.96930528795185	0	0	22.6657930311163	58.1595152895079	13.2137639290258	23.8011648505709	0	0	0	0	0	0	46.7105841769964	9.53140013787187	22.6657930311163	45.9515825140113	23.8011648505709	0	0	0	86.99	23.5922285328452	20.1141193685939	0	30.4645664907454	18.4147477759213	24.8355693988473	0	0	12.9997573065245	13.5026728832891	4.73686295380005	4.89501642051831	0	11.7548567474893	30.4312390404075	0.911098251028807	-0.073411373036869	0	4.41701075260351	8.49752349432274	0	0.75	25	3	5	2	1	3	0	0	0	5	3	5	3	2	1	3	3	1.9626	93.5604	4.52287874528034
CHEMBL4280577	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc(C)cc1	12.5523841831564	-0.68417015172945	12.5523841831564	0.050401741838604	0.141996795944317	542.738	500.402	542.270210064	208	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.26315789473684	2	2.71052631578947	32.1665364651292	9.45895744511112	2.56976711157287	-2.59466792698597	2.61279166883532	-2.56910609310775	7.98886318225404	-0.150682851486821	1.36112018381398	1064.63293473573	27.5014247532541	22.9099956590779	23.7264922400056	18.0793898036584	13.8092014640041	14.7948000236576	11.7635182603001	12.9318462061499	9.30394269978093	10.4022408399169	6.90711347984787	7.76002372805602	-2.09	251591375.799187	28.9063090198661	11.9701143301667	5.89819963056074	230.419968643314	19.6867806972815	6.60688196451292	6.1039663877483	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	11.7618849493911	49.7717203485031	80.5850572426363	16.7312955678406	18.2839528823305	29.2758550654251	23.7004955252948	0	0	22.6657930311163	82.8203792105683	18.9666175357726	53.6300846161143	0	0	0	0	0	11.7618849493911	53.3262156768543	19.0628002757437	29.589530230807	64.3566772515603	52.9621165999351	0	0	0	93.06	23.5922285328452	19.8021291578251	0	42.8546934016233	24.8355693988473	30.5884230055941	10.4589349672148	11.7618849493911	12.9997573065245	44.6918783568262	9.4737259076001	10.9326102390464	1.71147214092874	26.2721086575799	20.9515651960414	2.07094008668259	0.319017890136686	8.32107657216312	5.43481072136707	10.6530651627207	0	0.612903225806452	38	2	6	2	1	3	1	0	1	7	2	7	9	2	1	3	4	5.39442000000001	148.5706	4.79588001734408
CHEMBL4285103	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc(F)cc1	13.033656541639	-0.725836818396117	13.033656541639	0.014898783258722	0.144138230348088	546.701	507.389	546.245138188	208	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.28947368421053	2.02631578947368	2.73684210526316	32.1665365015139	9.4589574666615	2.56977448126232	-2.59466792771036	2.61279159686786	-2.5691060915648	7.98886024150935	-0.150682876120923	1.36112018381398	1071.00630248946	27.5014247532541	22.2879601320871	23.1044567130148	18.0793898036584	13.4981837005087	14.4837822601622	11.4043858813465	12.5727138271962	9.09659752411734	10.1948956642533	6.80344089201607	7.65635114022423	-2.16	251591375.799187	28.8380473908114	11.9256562387011	5.87142367988806	228.220561931844	19.6867806972815	12.4241028055588	6.1039663877483	0	0	11.9386105759037	4.79453718407182	9.18495223174664	0	11.7618849493911	32.0755347198829	85.7940541798689	16.7312955678406	18.2839528823305	33.6662701131	23.7004955252948	0	0	22.6657930311163	75.8966420108777	18.9666175357726	53.8838539654632	0	0	0	4.39041504767482	0	11.7618849493911	53.3262156768543	19.0628002757437	28.4830138721622	58.7932257598633	52.9621165999351	0	0	0	93.06	23.5922285328452	24.1925442054999	0	48.6719142426692	30.5884230055941	29.7310528743651	12.1327341369232	23.8946190863143	12.9997573065245	13.5026728832891	9.4737259076001	23.886067758928	1.54480547426208	25.9558552140537	20.9243543116877	0.75690984403173	-0.215615058765087	6.23774323882979	5.08276303479475	8.49378284884405	0	0.6	38	2	6	2	1	3	1	0	1	7	2	8	9	2	1	3	4	5.22510000000001	143.7916	4.92081875395238
CHEMBL4288896	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc(OC)cc1	12.5747097111637	-0.698531591571659	12.5747097111637	0.03897498178547	0.134568599686745	558.737	516.401	558.265124684	214	0	0.337247423385084	-0.496767181443888	0.496767181443888	0.337247423385084	1.25641025641026	2	2.69230769230769	32.1665365511497	9.4589574321283	2.56979832344778	-2.59466793484005	2.61284884898259	-2.56910610316268	7.98886692025697	-0.150682874473261	1.34495921776895	1082.91329570745	28.2085315344406	23.3182439495417	24.1347405304695	18.6173946061192	13.9215738996999	14.9071724593534	11.625994396738	12.7943223425877	9.34239439033107	10.4406925304671	6.94457095841313	7.79748120662129	-2.29	433711786.822828	29.6868631695887	12.4817338203151	6.22949240418188	235.533513872821	24.4236436510816	12.3563937977968	6.1039663877483	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	11.7618849493911	32.0755347198829	85.7940541798689	16.7312955678406	25.393750423608	34.0127180192252	23.7004955252948	0	0	22.6657930311163	75.8966420108777	26.0764150770502	48.0666331244174	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.7618849493911	60.4360132181319	19.0628002757437	22.6657930311163	58.7932257598633	52.9621165999351	0	0	0	102.29	23.5922285328452	19.8021291578251	0	42.8546934016233	24.8355693988473	41.2334183143958	0	18.8716824906686	37.265225580371	13.5026728832891	14.2105888614001	16.105614691045	1.66640411371786	26.2380395096613	20.9612914005728	0.820225003768685	1.04740850689269	7.80024323882979	5.32294626314235	8.569773121403	1.63472081763321	0.612903225806452	39	2	7	2	1	3	1	0	1	8	2	8	10	2	1	3	4	5.09460000000001	150.3856	4.72124639904717
CHEMBL4291895	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc([N+](=O)[O-])cc1	12.5523841831564	-0.751231295713671	12.5523841831564	0.005720707140988	0.075400045821558	573.708	534.396	573.239638208	218	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.3	2.025	2.7	32.166536640261	9.45895743650522	2.5698595874122	-2.59466794755399	2.61287757838476	-2.56910611347612	7.9888699437824	-0.384471711436396	1.33687675843932	1166.74484922305	29.0787750224437	23.1737058355056	23.9902024164333	18.9900734061814	13.8979566334242	14.8835551930777	11.7014766659427	12.8698046117924	9.33049907562548	10.4287972157615	6.93669853632123	7.78960878452939	-2.69	612813125.897983	30.2727692502924	12.446379163632	6.13527382066379	238.708002251418	19.6867806972815	6.60688196451292	6.1039663877483	0	5.68738627468356	11.9386105759037	14.9088554528374	4.79453718407182	0	11.7618849493911	32.0755347198829	73.6613200429457	28.8640297047638	23.2072639311482	34.1991661142428	29.3878817999784	0	0	22.6657930311163	75.8966420108777	18.9666175357726	58.1809513931829	0	0	0	5.68738627468356	0	11.7618849493911	58.249526725672	19.0628002757437	32.7801112998819	58.7932257598633	52.9621165999351	0	0	0	136.2	34.4848448696148	29.9164474265906	0	42.572774388355	30.5884230055941	29.7310528743651	23.8946190863143	12.1327341369232	12.9997573065245	13.5026728832891	9.4737259076001	10.8528880168242	1.50058778718725	36.3103083607722	31.7210544144604	0.734167494929842	-0.059028748679271	6.27107657216312	4.89289291699144	8.44271985201745	0	0.6	40	2	9	2	1	3	1	0	1	9	2	10	10	2	1	3	4	4.9942	150.488	4.76955107862173
CHEMBL4286543	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccccn1	12.5120141315322	-0.694641022048805	12.5120141315322	0.041045506905446	0.158590829262265	529.699	490.387	529.249808968	202	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.35135135135135	2.16216216216216	2.89189189189189	32.1665458911159	9.45895747853016	2.56973720009727	-2.59466791294016	2.61272295521813	-2.56910608170911	7.98772944986146	-0.150682842685809	1.37546591126065	1028.48301598592	26.631181265251	21.8572092545778	22.6737058355056	17.6855429535411	13.2583150810501	14.2439136407036	11.1184408882039	12.2336407594931	8.90193140565855	9.93198881585244	6.6918087784074	7.49980826230929	-2.16	177005513.760982	27.8635597530941	11.7043104325909	5.81034285836616	223.274674509864	19.6867806972815	6.60688196451292	6.1039663877483	0	0	11.9386105759037	4.79453718407182	9.77851570501903	0	11.7618849493911	38.1419017883445	67.9084664361988	23.7855092706827	23.3099128609997	29.2758550654251	23.7004955252948	0	4.98397852094721	22.6657930311163	76.0271185140292	18.9666175357726	48.1971096275688	0	0	0	0	0	11.7618849493911	58.3101941978015	19.0628002757437	22.6657930311163	58.7932257598633	53.2230696062381	0	0	0	105.95	23.5922285328452	19.8021291578251	0	42.8546934016233	24.8355693988473	35.6143829842633	0	17.9587285210042	31.1988585119093	18.4866514042363	9.4737259076001	10.8833653008761	1.59165732611393	29.2660498839134	21.8449280962519	0.828296180039024	0.219401778723745	5.73353506958635	7.06759900597802	8.56516735851762	0	0.620689655172414	37	2	7	2	1	3	0	1	1	8	2	8	9	2	1	3	4	4.481	141.6286	4.85387196432176
CHEMBL4277153	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1cccs1	12.4946057793024	-0.674728087994457	12.4946057793024	0.050701278836473	0.148835307768307	534.74	496.436	534.210980936	198	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.38888888888889	2.19444444444444	2.91666666666667	32.1945520328126	9.45895750662294	2.56971982160613	-2.59466790420666	2.6127670617138	-2.56910607137557	8.00631539905539	-0.150682815840438	1.38872449677902	988.172501124777	25.9240744840645	21.2408936803521	22.8738868422076	17.1855429535411	12.8830024658471	14.7482538367555	10.8825519745261	13.2254143744139	8.75362250300393	10.9708590439636	6.60097353877684	8.40285045175684	-1.61	121414402.537385	27.4254702938551	11.4176200003253	5.46915912516573	221.695389799329	19.6867806972815	6.60688196451292	6.1039663877483	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	23.0986708273258	38.1419017883445	72.9750157449499	11.8358120923228	22.4931320598526	29.2758550654251	35.0372814032295	0	0	22.6657930311163	75.210337712882	18.9666175357726	41.3139617579601	0	0	0	0	0	23.0986708273258	53.3262156768543	19.0628002757437	22.6657930311163	58.7932257598633	45.5231409354821	0	0	0	93.06	23.5922285328452	19.8021291578251	0	36.4338717786973	31.2563910217733	30.5884230055941	4.20917917752208	23.0986708273258	24.446187145452	19.5690399517507	9.4737259076001	12.1192035971285	3.41565411457057	24.9549384817426	22.9481020188293	0.865286300740082	0.363104650572599	4.07720495274823	5.49316394752347	8.59667526947807	0	0.642857142857143	36	2	6	2	1	3	0	1	1	8	2	8	9	2	1	3	4	5.1475	141.7106	4.79588001734408
CHEMBL4278531	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1ccc(C)cc1	12.5250808285424	-0.708368121168221	12.5250808285424	0.033617941552195	0.237469387217946	514.684	476.38	514.238909936	196	0	0.337247428004404	-0.457895574231452	0.457895574231452	0.337247428004404	1.27777777777778	2	2.69444444444444	32.1665369144833	9.45895755119445	2.56972901651891	-2.5946676216792	2.61272540685901	-2.56910749865934	7.99539530687223	-0.150666832475667	1.44489402866648	1032.70491386507	26.087211190881	21.4957820967048	22.3122786776325	17.0793898036584	12.8092014640041	13.7948000236576	11.1001782917723	12.148933081753	8.86666213318545	9.85220082118762	6.61794123926062	7.29903327108685	-2.09	95283397.4772444	26.9584838639992	10.7201905798793	5.15417537407052	217.690084414521	19.6867806972815	6.60688196451292	6.1039663877483	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	11.7618849493911	49.7717203485031	68.4113820129635	10.3104739449146	24.0368064890773	29.2758550654251	23.7004955252948	0	0	22.6657930311163	69.9787359647163	18.9666175357726	53.6300846161143	0	0	0	0	0	11.7618849493911	53.3262156768543	19.0628002757437	29.589530230807	51.5150340057083	52.9621165999351	0	0	0	93.06	23.5922285328452	19.8021291578251	0	42.186725385444	18.4147477759213	35.2945043660621	11.7618849493911	0	44.1889627800616	13.5026728832891	9.4737259076001	10.8786400440188	1.40069338626479	26.0205712033416	20.9174034605953	1.97713249245576	-0.423841980726658	7.93663368641244	4.3902511983935	10.5691831759111	0	0.586206896551724	36	2	6	2	1	3	1	0	1	7	2	7	7	2	1	3	4	4.61422	139.3366	4.56863623584101
CHEMBL4286450	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1ccc(F)cc1	13.0753422761361	-0.768368121168221	13.0753422761361	0.015968835307309	0.238518677127608	518.647	483.367	518.21383806	196	0	0.337247428004404	-0.457895574231452	0.457895574231452	0.337247428004404	1.30555555555556	2.02777777777778	2.72222222222222	32.1665369508697	9.45895757288973	2.56973683990092	-2.59466762187567	2.61272528222254	-2.56910749661567	7.99539236327686	-0.150666848952412	1.44489402866648	1038.98042490616	26.087211190881	20.873746569714	21.6902431506417	17.0793898036584	12.4981837005087	13.4837822601622	10.7410459128187	11.7898007027994	8.65931695752186	9.64485564552403	6.51426865142882	7.19536068325505	-2.16	95283397.4772444	26.8904090229074	10.6772262953506	5.12893370378791	215.490677703051	19.6867806972815	12.4241028055588	6.1039663877483	0	0	11.9386105759037	4.79453718407182	9.18495223174664	0	11.7618849493911	32.0755347198829	73.6203789501961	10.3104739449146	24.0368064890773	33.6662701131	23.7004955252948	0	0	22.6657930311163	63.0549987650257	18.9666175357726	53.8838539654632	0	0	0	4.39041504767482	0	11.7618849493911	53.3262156768543	19.0628002757437	28.4830138721622	45.9515825140113	52.9621165999351	0	0	0	93.06	29.5615338207971	24.1925442054999	0	42.0346409385381	18.4147477759213	29.7310528743651	23.8946190863143	12.1327341369232	12.9997573065245	13.5026728832891	9.4737259076001	23.8382415794142	1.23402671959813	25.6709941706876	20.8841624633654	0.696467610354174	-1.07877384564911	5.85330035307911	4.14616556327895	8.42208205253822	0	0.571428571428571	36	2	6	2	1	3	1	0	1	7	2	8	7	2	1	3	4	4.4449	134.5576	4.85387196432176
CHEMBL4289870	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1ccc([N+](=O)[O-])cc1	12.5250808285424	-0.80203203301395	12.5250808285424	0.016833032211855	0.122877765191122	545.654	510.374	545.20833808	206	0	0.337247428004404	-0.457895574231452	0.457895574231452	0.337247428004404	1.31578947368421	2.02631578947368	2.68421052631579	32.1665370896226	9.45895754269806	2.56982349692126	-2.59466763715842	2.612811399995	-2.56910751703926	7.99540211547583	-0.384471496261124	1.42234278340737	1134.16773009741	27.6645614600706	21.7594922731325	22.5759888540602	17.9900734061814	12.8979566334242	13.8835551930777	11.0381366974149	12.0868914873956	8.89321850902999	9.87875719703216	6.64752629573398	7.32861832756021	-2.69	232415610.752898	28.321408599058	11.1965416661802	5.39149611886365	225.978118022625	19.6867806972815	6.60688196451292	6.1039663877483	0	5.68738627468356	11.9386105759037	14.9088554528374	4.79453718407182	0	11.7618849493911	32.0755347198829	61.4876448132729	22.4432080818378	28.9601175378949	34.1991661142428	29.3878817999784	0	0	22.6657930311163	63.0549987650257	18.9666175357726	58.1809513931829	0	0	0	5.68738627468356	0	11.7618849493911	58.249526725672	19.0628002757437	32.7801112998819	45.9515825140113	52.9621165999351	0	0	0	136.2	34.4848448696148	29.9164474265906	0	41.9048063721758	23.3102312514391	24.8355693988473	23.8946190863143	12.1327341369232	12.9997573065245	13.5026728832891	9.4737259076001	10.7672199256756	1.1898090325233	36.036591953245	31.7061181973187	0.595790864369343	-0.880106650978571	5.88663368641244	4.0058731627315	8.3587364953693	0	0.571428571428571	38	2	9	2	1	3	1	0	1	9	2	10	8	2	1	3	4	4.214	141.254	4.76955107862173
CHEMBL4293671	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1cccs1	12.4461338764283	-0.694184867619888	12.4461338764283	0.042021006290487	0.245530015813974	506.686	472.414	506.179680808	186	0	0.337247428004434	-0.457895574231419	0.457895574231419	0.337247428004434	1.41176470588235	2.20588235294118	2.91176470588235	32.194552320764	9.45895761218961	2.56968293635282	-2.59466757176996	2.61270280811555	-2.56910746766582	8.01257509698993	-0.150666801580434	1.46814540255929	956.501970728072	24.5098609216914	19.826680117979	21.4596732798345	16.1855429535411	11.8830024658471	13.7482538367555	10.2192120059983	12.4425012500171	8.31634193640845	10.4208190252343	6.31685631250458	7.88380173302926	-1.61	46036571.6820222	25.4819379671286	10.1702791665341	4.7435202051381	208.965505570536	19.6867806972815	6.60688196451292	6.1039663877483	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	23.0986708273258	38.1419017883445	60.8013405152771	5.41499046939678	28.2459856665994	29.2758550654251	35.0372814032295	0	0	22.6657930311163	62.36869446703	18.9666175357726	41.3139617579601	0	0	0	0	0	23.0986708273258	53.3262156768543	19.0628002757437	22.6657930311163	45.9515825140113	45.5231409354821	0	0	0	93.06	23.5922285328452	19.8021291578251	0	42.186725385444	18.4147477759213	29.0447485763694	11.7618849493911	11.3367858779347	30.5125542139136	13.5026728832891	9.4737259076001	11.851995082331	2.98540626793428	24.8307826062053	22.8264651146483	0.839836533806887	-0.370521175771828	3.88498350987289	4.42729474386375	8.5570906504427	0	0.615384615384615	34	2	6	2	1	3	0	1	1	8	2	8	7	2	1	3	4	4.3673	132.4766	4.74472749489669
CHEMBL4278114	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccc(C)cc1)C1=CCOC1=O	12.5458468163564	-0.502873680176846	12.5458468163564	0.007298381777826	0.355341079968827	456.648	420.36	456.233430632	174	0	0.334778894769871	-0.458047973689562	0.458047973689562	0.334778894769871	1.25	1.96875	2.59375	32.1666646775972	9.45756020075047	2.5752905169432	-2.59865903476227	2.62008336802161	-2.57279856122629	7.99771346179804	-0.15175472046055	1.65901088185137	906.736359583782	23.0956473593183	19.4721787345905	20.2886753155182	15.1855429535411	11.7587246483521	12.638377459607	10.4394946892494	11.7156370641648	8.54279612351544	9.81802895774726	6.50589745353189	7.7357400816689	-1.56	15875133.925072	23.5932474073396	8.9990169525141	4.08075877185895	195.685132856177	14.9499177434815	6.60688196451292	0	0	0	5.96930528795185	0	4.79453718407182	0	11.7618849493911	43.6957002416692	74.4874021197973	21.133516504966	12.7108483522612	19.7444549275533	17.731190237343	0	0	22.6657930311163	69.1247076069502	13.2137639290258	53.6300846161143	0	0	0	0	0	11.7618849493911	40.7500284243896	9.53140013787187	29.589530230807	51.5150340057083	52.9621165999351	0	0	0	66.76	11.5189568571451	15.0075919737532	0	35.0769278441665	13.0277035874389	36.1518744972911	11.1365560217663	11.7618849493911	12.9997573065245	44.6918783568262	4.73686295380005	5.28218484035539	1.72938880490468	13.6880576088524	21.0427331487856	2.6392576467227	0.224682170191054	8.44580593717183	5.69901068857885	11.2488791544375	0	0.592592592592593	32	2	4	2	1	3	1	0	1	5	2	5	6	2	0	2	4	5.07102	128.3776	4.53760200210104
CHEMBL4292197	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccc(F)cc1)C1=CCOC1=O	13.437689481977	-0.544540346843513	13.437689481977	0.042801340357708	0.359035607963645	460.611	427.347	460.208358756	174	0	0.334778894770046	-0.458047973689562	0.458047973689562	0.334778894770046	1.28125	2	2.625	32.1666647141408	9.45756020237633	2.57530911681364	-2.59865652267234	2.62007553942178	-2.57279874206205	7.99771048709564	-0.151754761077626	1.65901088185137	912.906889470528	23.0956473593183	18.8501432075997	19.6666397885275	15.1855429535411	11.4477068848568	12.3273596961117	10.0803623102958	11.3565046852111	8.33545094785185	9.61068378208368	6.4022248657001	7.6320674938371	-1.63	15875133.925072	23.5255763338182	8.95784382856207	4.0578107221138	193.485726144707	14.9499177434815	12.4241028055588	0	0	0	5.96930528795185	0	9.18495223174664	0	11.7618849493911	25.999514613049	79.69639905703	21.133516504966	12.7108483522612	24.1348699752281	17.731190237343	0	0	22.6657930311163	62.2009704072596	13.2137639290258	53.8838539654632	0	0	0	4.39041504767482	0	11.7618849493911	40.7500284243896	9.53140013787187	28.4830138721622	45.9515825140113	52.9621165999351	0	0	0	66.76	11.5189568571451	19.398007021428	0	47.5010306497253	18.4147477759213	24.1579483442958	17.7058386669925	23.8946190863143	12.9997573065245	13.5026728832891	4.73686295380005	18.6598743223324	1.56272213823801	13.3880576088524	20.8590596793979	1.17045645125844	-0.259668226019011	6.3624726038385	5.31317676887255	8.94384865322889	0	0.576923076923077	32	2	4	2	1	3	1	0	1	5	2	6	6	2	0	2	4	4.9017	123.5986	4.79588001734408
CHEMBL4289865	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccc(OC)cc1)C1=CCOC1=O	12.572169130406	-0.517728216665998	12.572169130406	0.01872514183096	0.338202393443916	472.647	436.359	472.228345252	180	0	0.334778894770111	-0.496767181421199	0.496767181421199	0.334778894770111	1.27272727272727	2	2.60606060606061	32.1666647639954	9.45756016458166	2.57533912557592	-2.59865744606966	2.62023172446136	-2.57279828885885	7.99771726783804	-0.15175475071947	1.64776436755867	924.94433325171	23.8027541405048	19.8804270250544	20.6969236059821	15.7235477560019	11.8710970840479	12.7507498953028	10.3019708256872	11.5781132006026	8.58124781406558	9.85648064829741	6.54335493209716	7.77319756023416	-1.76	27407623.0722397	24.3672818586776	9.47393033449106	4.37557613703924	200.798678085684	19.6867806972815	12.3563937977968	0	0	0	5.96930528795185	0	4.79453718407182	0	11.7618849493911	25.999514613049	79.69639905703	21.133516504966	19.8206458935388	24.4813178813533	17.731190237343	0	0	22.6657930311163	62.2009704072596	20.3235614703034	48.0666331244174	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.7618849493911	47.8598259656671	9.53140013787187	22.6657930311163	45.9515825140113	52.9621165999351	0	0	0	75.99	11.5189568571451	15.0075919737532	0	35.0769278441665	13.0277035874389	41.901386330575	5.57310453006927	18.8716824906686	37.265225580371	13.5026728832891	9.4737259076001	10.5701421778119	1.68432077769379	13.6451206636427	21.0219536703276	1.34451268705443	0.961966301070062	7.9249726038385	5.58011640439412	9.11674444901929	1.65015026514763	0.592592592592593	33	2	5	2	1	3	1	0	1	6	2	6	7	2	0	2	4	4.7712	130.1926	4.82390874094432
CHEMBL4281571	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccc([N+](=O)[O-])cc1)C1=CCOC1=O	12.5458468163564	-0.570921017454952	12.5458468163564	0.028199343612403	0.189028293683121	487.618	454.354	487.202858776	184	0	0.334778894770333	-0.458047973689562	0.458047973689562	0.334778894770333	1.29411764705882	2	2.58823529411765	32.1666648534987	9.45756017335039	2.57543554684188	-2.59865452264468	2.62026699597187	-2.57279850481715	7.99772037337752	-0.384471221022088	1.64902705633906	1007.04814305916	24.6729976285079	19.7358889110182	20.5523854919459	16.096226556064	11.8474798177722	12.7271326290271	10.377453094892	11.6535954698074	8.56935249935998	9.84458533359181	6.53548251000525	7.76532513814226	-2.16	38712152.2003115	24.9485612298834	9.47331338907422	4.3151180588937	203.973166464281	14.9499177434815	6.60688196451292	0	0	5.68738627468356	5.96930528795185	10.1143182687656	4.79453718407182	0	11.7618849493911	25.999514613049	67.5636649201067	33.2662506418892	17.6341594010789	24.667765976371	23.4185765120265	0	0	22.6657930311163	62.2009704072596	13.2137639290258	58.1809513931829	0	0	0	5.68738627468356	0	11.7618849493911	45.6733394732072	9.53140013787187	32.7801112998819	45.9515825140113	52.9621165999351	0	0	0	109.9	16.4422679059628	25.1219102425188	0	47.371196083363	18.4147477759213	29.7310528743651	23.8946190863143	12.1327341369232	12.9997573065245	13.5026728832891	4.73686295380005	5.22433360068596	1.51850445116318	24.0047847934261	31.8860444882147	1.07114228917455	-0.07402153351265	6.39580593717183	5.12242979762067	8.85097617605572	0	0.576923076923077	34	2	7	2	1	3	1	0	1	7	2	8	7	2	0	2	4	4.6708	130.295	4.76955107862173
CHEMBL4288777	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccccc1)C1=CCOC1=O	12.4917315900189	-0.500420167780152	12.4917315900189	0.006654616710984	0.377628916888053	442.621	408.349	442.217780568	168	0	0.334778894769852	-0.458047973689562	0.458047973689562	0.334778894769852	1.25806451612903	2	2.64516129032258	32.1666646089825	9.45756020285155	2.57523551736321	-2.59865695332257	2.61997243465616	-2.5727981744495	7.99770841764242	-0.151754694075475	1.66125903930394	865.417756280029	22.2254038713152	18.5495290037801	19.3660255847079	14.7916961034237	11.3480410458292	12.2276938570841	9.93949468924939	11.2156370641648	8.26501834573766	9.54025117996949	6.38812343209984	7.63901813701257	-1.56	11146354.2609687	22.6274335774591	8.76074182298049	4.00694885494633	189.320190741781	14.9499177434815	6.60688196451292	0	0	0	5.96930528795185	0	4.79453718407182	0	11.7618849493911	44.1986158184339	67.5636649201067	21.133516504966	12.7108483522612	19.7444549275533	17.731190237343	0	0	22.6657930311163	62.2009704072596	13.2137639290258	54.133000192879	0	0	0	0	0	11.7618849493911	40.7500284243896	9.53140013787187	22.6657930311163	45.9515825140113	59.0284836683967	0	0	0	66.76	11.5189568571451	15.0075919737532	0	35.0769278441665	13.0277035874389	36.1518744972911	5.57310453006927	11.7618849493911	31.1988585119093	25.6354070202123	4.73686295380005	5.26306961401794	1.72068510120097	13.6264423825149	21.0023182319971	1.42933512322514	0.228787491076678	10.2049099795227	5.69947469123222	9.15831071854566	0	0.576923076923077	31	2	4	2	1	3	1	0	1	5	2	5	6	2	0	2	4	4.7626	123.6406	4.85387196432176
CHEMBL4293247	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccccn1)C1=CCOC1=O	12.4713234267536	-0.512765846792498	12.4713234267536	0.016654616710984	0.390482618390616	443.609	410.345	443.213029536	168	0	0.334779852459694	-0.45804796838766	0.45804796838766	0.334779852459694	1.35483870967742	2.16129032258064	2.80645161290323	32.166674104069	9.45756074325161	2.57540398411909	-2.59856271587201	2.61971714870336	-2.57281241256625	7.99659312322188	-0.151755177210537	1.66125903930394	871.532784207329	22.2254038713152	18.4193923300905	19.2358889110182	14.7916961034237	11.2078382653982	12.0874910766531	9.7944173171531	11.017431617508	8.1442316862151	9.35811750414891	6.28735171460088	7.46580150345052	-1.63	11146354.2609687	22.5599025488136	8.71932119590372	3.98386390040632	188.539838722727	14.9499177434815	6.60688196451292	0	0	0	5.96930528795185	0	9.77851570501903	0	0	43.8277666309017	67.5636649201067	22.4348766010613	17.7368083309305	19.7444549275533	17.731190237343	0	4.98397852094721	22.6657930311163	62.331446910411	13.2137639290258	48.1971096275688	0	0	0	0	0	11.7618849493911	45.7340069453368	9.53140013787187	22.6657930311163	45.9515825140113	53.2230696062381	0	0	0	79.65	11.5189568571451	15.0075919737532	0	35.0769278441665	13.0277035874389	36.2823510004425	5.57310453006927	17.9587285210042	31.1988585119093	18.4866514042363	4.73686295380005	5.24266145075263	1.60957399008986	16.9385839351045	21.8080000988733	1.33617311768218	0.157606935521122	5.81765515908493	7.33642609094449	9.08665255528035	0	0.6	31	2	5	2	1	3	0	1	1	6	2	6	6	2	0	2	4	4.1576	121.4356	4.74472749489669
CHEMBL4281993	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1cccs1)C1=CCOC1=O	12.4334045555014	-0.49216420750399	12.4334045555014	0.001515727822095	0.370862640666311	448.65	416.394	448.174201504	164	0	0.334779388883942	-0.45804797096233	0.45804797096233	0.334779388883942	1.4	2.2	2.83333333333333	32.1946417031466	9.45756119907305	2.5753308734644	-2.59858282474769	2.62048018490574	-2.57278570775664	8.01483997896134	-0.151754251102736	1.65606712505204	832.268775803655	21.5182970901287	17.8030767558648	19.4360699177202	14.2916961034237	10.8325256501952	12.5918312727049	9.55852840347536	12.0092052324288	7.99695483566138	10.3352056325643	6.19554604894918	8.42693664879874	-1.08	7441747.91295555	22.1260225752351	8.45459149351253	3.69949300671837	186.960554012192	14.9499177434815	6.60688196451292	0	0	0	5.96930528795185	0	4.79453718407182	0	23.0986708273258	32.0658816815106	66.877360622111	16.2380330294482	16.9200275297833	19.7444549275533	29.0679761152777	0	0	22.6657930311163	61.5146661092639	13.2137639290258	41.3139617579601	0	0	0	0	0	23.0986708273258	40.7500284243896	9.53140013787187	22.6657930311163	45.9515825140113	45.5231409354821	0	0	0	66.76	11.5189568571451	15.0075919737532	0	35.0769278441665	13.0277035874389	31.2563910217733	9.78228370759135	23.0986708273258	19.0661243749861	24.9491027222167	4.73686295380005	6.44516324853965	3.44058260814529	12.4334045555014	23.0490081621938	1.47123767794155	0.26294258366927	4.13956963525258	5.75485938793817	9.16989880748494	0	0.625	30	2	4	2	1	3	0	1	1	6	2	6	6	2	0	2	4	4.8241	121.5176	4.82390874094432
CHEMBL4285418	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ncccn1)C1=CCOC1=O	12.4509152634883	-0.525111525804843	12.4509152634883	0.026654616710984	0.299940473157922	444.597	412.341	444.208278504	168	0	0.334780835984531	-0.45804796294582	0.45804796294582	0.334780835984531	1.32258064516129	2.06451612903226	2.70967741935484	32.1666836026883	9.45756120752309	2.57559184590752	-2.59847138912097	2.61948779140862	-2.57282786991857	7.99548971185701	-0.151755713061012	1.66125903930394	875.590088934389	22.2254038713152	18.2892556564008	19.1057522373285	14.7916961034237	11.0676354849672	11.9472882962221	9.65780772197631	10.8276939477708	8.03322277326036	9.18576157489615	6.19830702287737	7.30431189566392	-1.7	11146354.2609687	22.492381792215	8.67796493711145	3.96083984710922	187.759486703674	14.9499177434815	6.60688196451292	5.15643648182071	0	0	5.96930528795185	0	14.7624942259662	0	0	37.7613995624401	61.4972978516451	23.0586156426051	18.2839528823305	19.7444549275533	17.731190237343	0	9.96795704189442	22.6657930311163	62.4619234135625	13.2137639290258	42.2612190622587	0	0	0	0	0	11.7618849493911	50.717985466284	9.53140013787187	22.6657930311163	45.9515825140113	47.4176555440794	0	0	0	92.54	11.5189568571451	15.0075919737532	0	35.0769278441665	23.7572445993289	25.683286491704	17.3349894794604	18.4600542116878	12.9997573065245	23.4706299251835	4.73686295380005	5.22225328748733	1.49846287897875	21.1632140579678	21.4789711732534	1.24301111213922	0.086426379965566	1.77762256086938	8.84837749065676	9.01499439201504	0	0.625	31	2	6	2	1	3	0	1	1	7	2	7	6	2	0	2	4	3.5526	119.2306	5.15490195998574
CHEMBL4283074	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1nccs1)C1=CCOC1=O	12.4129963922361	-0.504509886516335	12.4129963922361	0.011515727822095	0.384569335344888	449.638	418.39	449.169450472	164	0	0.334780354483594	-0.45804796561752	0.45804796561752	0.334780354483594	1.43333333333333	2.23333333333333	2.86666666666667	32.1946577404159	9.4575616058892	2.57551238890994	-2.59849244255201	2.620147747442	-2.57279797442056	8.0135081944444	-0.151754680147126	1.65606712505204	838.265950831651	21.5182970901287	17.6729400821751	19.3059332440305	14.2916961034237	10.6923228697641	12.4516284922739	9.42445421589192	11.7688748957245	7.8962090155616	10.0763470634949	6.11505019545058	8.18544908830295	-1.15	7441747.91295555	22.0585694077172	8.41365390679592	3.67732965465931	186.180201993139	14.9499177434815	10.9465376451865	0	0	0	5.96930528795185	0	9.77851570501903	0	11.3367858779347	37.7613995624401	55.4309307831835	22.2418348414579	18.2839528823305	19.7444549275533	29.0679761152777	0	4.98397852094721	22.6657930311163	61.6451426124153	13.2137639290258	35.3780711926499	0	0	0	0	0	23.0986708273258	45.7340069453368	9.53140013787187	22.6657930311163	45.9515825140113	39.7177268733235	0	0	0	79.65	11.5189568571451	15.0075919737532	0	35.0769278441665	13.0277035874389	35.5960467024468	5.57310453006927	29.2955143989389	18.3798200769904	18.4866514042363	4.73686295380005	6.17475508527434	3.21836038592307	16.8362754191055	22.8588681254629	1.37807567239859	0.191762028113715	0	7.41032930616895	9.09824064421963	0	0.652173913043478	30	2	5	2	1	3	0	1	1	7	2	7	6	2	0	2	4	4.2191	119.3126	4.85387196432176
CHEMBL1933972	C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O	12.2796136977208	-0.695005356054012	12.2796136977208	0.028049720514651	0.247449307318962	476.566	440.278	476.241018112	188	0	0.337247421775802	-0.465133671887827	0.465133671887827	0.337247421775802	1.08823529411765	1.76470588235294	2.38235294117647	16.5971910358523	9.45801944456967	2.59065136468837	-2.5991497217137	2.62094746078249	-2.58260606054041	5.91833574117363	-0.190903733667145	1.91194610692439	904.476689527326	25.2587840661348	20.8095919191514	20.8095919191514	15.8795889586492	11.9079289086922	11.9079289086922	10.3224435789958	10.3224435789958	8.04053643237522	8.04053643237522	6.4643493399733	6.4643493399733	-2.64	19806907.9869366	25.9733222918068	9.92119166157161	5.05317566690782	200.566373680991	18.9474518152002	19.3177303167741	6.1039663877483	0	0	23.8772211518074	14.3836115522155	4.79453718407182	0	0	32.0755347198829	49.3549106763496	26.1862020684686	5.57310453006927	38.1256005514875	23.8772211518074	0	0	22.6657930311163	78.9307268885798	13.2137639290258	23.8011648505709	0	0	0	0	0	0	49.2989178563298	38.1256005514875	22.6657930311163	66.7227941130832	23.8011648505709	0	0	0	105.2	23.4575674330488	19.1781487362873	0	48.5071434543974	18.4147477759213	24.8355693988473	20.7712115990719	0	12.9997573065245	13.5026728832891	18.9474518152002	21.5826237333792	0	47.2342195929564	0	0.705718078777017	-1.48571404365235	0	4.40085995157807	12.8956260202951	0	0.692307692307692	34	0	8	2	1	3	0	0	0	8	0	8	6	2	1	3	3	3.675	122.202	5.21681130892474
CHEMBL3736441	C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1CC(Sc1ccccc1)C1=CCOC1=O	12.6662995757757	-0.51694794555793	12.6662995757757	0.068848366507097	0.180461019382191	526.695	488.391	526.238909936	200	0	0.334778894769852	-0.46513367189424	0.46513367189424	0.334778894769852	1.16216216216216	1.89189189189189	2.51351351351351	32.1666650476239	9.45663429891353	2.59552411387689	-2.60286917119327	2.628023274668	-2.58575799877396	7.99771411233584	-0.191253367287779	1.67238989242445	1080.80234840607	26.7943179720676	22.2880949746357	23.1045915555634	17.5413850011976	13.1144883659832	13.9941411772381	11.1439144847837	12.4200568596991	8.78204437152383	10.0572772057557	7.00363874956663	8.25453345447935	-2.54	149554952.783214	27.4935993915845	11.0596458422033	5.66467223146328	223.741626354076	14.2105888614001	19.3177303167741	0	0	0	17.9079158638556	9.58907436814364	4.79453718407182	0	11.7618849493911	44.1986158184339	67.5636649201067	34.9809909043473	0	28.5942004136156	29.6698008132467	0	0	22.6657930311163	76.0484448066408	13.2137639290258	54.133000192879	0	0	0	0	0	11.7618849493911	42.4755842106119	28.5942004136156	22.6657930311163	59.7990569133925	59.0284836683967	0	0	0	78.9	5.41499046939678	14.3836115522155	0	53.1195048078185	13.0277035874389	36.1518744972911	19.4205789294505	11.7618849493911	24.2751213122187	32.559144219903	14.2105888614001	16.7103974714228	1.69759255962358	37.5801961354002	-0.068848366507097	1.25454067891951	-0.588304850334885	10.1423065610002	5.63926579569053	12.2995206814518	0	0.566666666666667	37	0	6	2	1	3	1	0	1	7	0	7	8	2	0	2	4	5.90420000000001	142.735	5.73518217699046
CHEMBL4279603	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc(C)cc1	12.6833059457093	-0.642740705754549	12.6833059457093	0.023457352260115	0.105594081202295	582.803	536.435	582.301510192	224	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.14634146341463	1.90243902439024	2.65853658536585	32.1665366792742	9.45653694389515	2.60455610862539	-2.63086106424173	2.63366342627311	-2.62464258061136	7.98886552265289	-0.343771473694458	1.20185968867397	1188.09977479524	29.4156383156272	25.3320650490057	26.1485616299334	19.4102878249327	15.1674004936943	16.1529990533478	13.3846047225011	14.5529326683509	10.0831574230623	11.1814555631983	7.77107717026756	8.62398741847572	-2.09	1105071643.30889	30.3704880190994	11.8888336812628	6.32569188951778	249.147586787597	18.9474518152002	6.60688196451292	11.8910775403189	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	11.7618849493911	49.7717203485031	94.4325316420175	16.7312955678406	18.2839528823305	28.5365261833438	23.7004955252948	0	0	22.6657930311163	102.45496476252	18.9666175357726	53.6300846161143	0	0	0	0	0	11.7618849493911	48.9002720397435	28.5365261833438	29.589530230807	78.2041516509415	52.9621165999351	0	0	0	71.06	11.8910775403189	9.58907436814364	0	41.3973459131199	37.3603574095216	31.4361400984508	16.032039497284	11.7618849493911	19.9234945062151	51.6156155565168	18.9474518152002	23.713834528818	1.73199303878498	26.5326404269974	0	2.90865700941868	0.273494755317418	8.38754672537266	7.28975532493909	16.0787448570184	0	0.647058823529412	41	0	6	2	2	4	1	0	1	7	0	7	8	2	2	4	5	7.19272000000001	160.382	4.85387196432176
CHEMBL4281671	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc(F)cc1	13.0816250011304	-0.684407372421217	13.0816250011304	0.002696106585375	0.106552428980416	586.766	543.422	586.276438316	224	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.17073170731707	1.92682926829268	2.68292682926829	32.1665367156718	9.45653696522498	2.60456361031151	-2.63086106435975	2.63366344299581	-2.62464258029332	7.98886258030022	-0.34377152832115	1.20185968867397	1194.60850545892	29.4156383156272	24.7100295220149	25.5265261029426	19.4102878249327	14.8563827301989	15.8419812898524	13.0254723435475	14.1938002893972	9.87581224739868	10.9741103875347	7.66740458243576	8.52031483064392	-2.16	1105071643.30889	30.3027855499498	11.8470637755064	6.29944771251588	246.948180076126	18.9474518152002	12.4241028055588	11.8910775403189	0	0	11.9386105759037	4.79453718407182	9.18495223174664	0	11.7618849493911	32.0755347198829	99.6415285792501	16.7312955678406	18.2839528823305	32.9269412310187	23.7004955252948	0	0	22.6657930311163	95.5312275628296	18.9666175357726	53.8838539654632	0	0	0	4.39041504767482	0	11.7618849493911	48.9002720397435	28.5365261833438	28.4830138721622	72.6407001592446	52.9621165999351	0	0	0	71.06	17.8603828282708	13.9794894158185	0	47.6660830891399	36.6923893933424	30.5787699672218	17.7058386669925	23.8946190863143	19.9234945062151	20.4264100829797	18.9474518152002	36.6880496238371	1.56532637211831	26.2163869834713	0	1.58255935486274	-0.261467475894156	6.30421339203933	6.93770763836677	13.8838907778653	0	0.636363636363636	41	0	6	2	2	4	1	0	1	7	0	8	8	2	2	4	5	7.02340000000001	155.603	4.88605664769316
CHEMBL4283077	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc(OC)cc1	12.6961705290426	-0.657102145596758	12.6961705290426	0.015952226026615	0.099944030567733	598.802	552.434	598.296424812	230	0	0.337247423385084	-0.496767181443888	0.496767181443888	0.337247423385084	1.14285714285714	1.9047619047619	2.64285714285714	32.166536765325	9.45653693102098	2.60458920439696	-2.6308610655969	2.63372390185679	-2.62464258277269	7.98886926304422	-0.343771530854914	1.18729035897388	1206.74720480873	30.1227450968137	25.7403133394696	26.5568099203973	19.9482926273934	15.2797729293901	16.2653714890436	13.247080858939	14.4154088047887	10.1216091136124	11.2199072537484	7.80853464883282	8.66144489704098	-2.29	1904113667.93956	31.1447333334694	12.36956294201	6.31456718058353	254.261132017104	23.6843147690002	12.3563937977968	11.8910775403189	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	11.7618849493911	32.0755347198829	99.6415285792501	16.7312955678406	25.393750423608	33.2733891371439	23.7004955252948	0	0	22.6657930311163	95.5312275628296	26.0764150770502	48.0666331244174	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.7618849493911	56.0100695810211	28.5365261833438	22.6657930311163	72.6407001592446	52.9621165999351	0	0	0	80.29	17.8603828282708	9.58907436814364	0	35.428040625168	37.3603574095216	42.0811354072525	5.57310453006927	18.8716824906686	44.1889627800616	20.4264100829797	23.6843147690002	28.9078923131515	1.6869250115741	26.4985712790789	0	1.6458745145997	1.0094358410486	7.86671339203933	7.17789086671437	13.9768942829384	1.64646916552179	0.647058823529412	42	0	7	2	2	4	1	0	1	8	0	8	9	2	2	4	5	6.89290000000001	162.197	4.74472749489669
CHEMBL4278209	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccccn1	12.6524385987705	-0.653211576073905	12.6524385987705	0.019648383819798	0.118945305055359	569.764	526.42	569.281109096	218	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.225	2.05	2.825	32.1665461053327	9.45653697699146	2.60452393654719	-2.63086106118825	2.63359037757251	-2.62464257817499	7.98773175693235	-0.343771438094256	1.21500971406128	1151.31959421415	28.5453948276241	24.2792786445056	25.0957752254334	19.0164409748153	14.6165141107403	15.6021126703938	12.7395273504049	13.8547272216941	9.68114612893989	10.7112035391338	7.5557724688271	8.36377195272898	-2.16	777508032.221804	29.3364135429881	11.6110064635272	5.90397997444692	242.002292654147	18.9474518152002	6.60688196451292	11.8910775403189	0	0	11.9386105759037	4.79453718407182	9.77851570501903	0	11.7618849493911	38.1419017883445	81.7559408355801	23.7855092706827	23.3099128609997	28.5365261833438	23.7004955252948	0	4.98397852094721	22.6657930311163	95.661704065981	18.9666175357726	48.1971096275688	0	0	0	0	0	11.7618849493911	53.8842505606907	28.5365261833438	22.6657930311163	72.6407001592446	53.2230696062381	0	0	0	83.95	17.8603828282708	9.58907436814364	0	41.848862248094	30.9395357865956	36.4621000771201	5.57310453006927	17.9587285210042	38.1225957116	25.410388603927	18.9474518152002	23.6499473633863	1.61217822397017	29.5351210733013	0.936083320176887	1.65394569087004	0.171902289680128	5.78097082646323	8.9382690250625	13.9715821870894	0	0.65625	40	0	7	2	2	4	0	1	1	8	0	8	8	2	2	4	5	6.27930000000001	153.44	5.04575749056068
CHEMBL4277742	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1cccs1	12.6350302465407	-0.633298642019556	12.6350302465407	0.028530452272179	0.109427855898343	574.805	532.469	574.242281064	214	0	0.337247423385084	-0.457895579188927	0.457895579188927	0.337247423385084	1.25641025641026	2.07692307692308	2.84615384615385	32.1945524369795	9.45653700483412	2.60450498805219	-2.6308610598253	2.63363412596751	-2.62464257598054	8.00631816275826	-0.343771385264915	1.22726205950963	1110.32131434464	27.8382880464376	23.6629630702799	25.2959562321354	18.5164409748153	14.2412014955373	16.1064528664457	12.5036384367271	14.8465008366149	9.53283722628526	11.7500737672449	7.46493722919653	9.26681414217654	-1.61	533330876.769795	28.9020550248285	11.3423142929306	5.90245086009685	240.423007943612	18.9474518152002	6.60688196451292	11.8910775403189	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	23.0986708273258	38.1419017883445	86.8224901443312	11.8358120923228	22.4931320598526	28.5365261833438	35.0372814032295	0	0	22.6657930311163	94.8449232648339	18.9666175357726	41.3139617579601	0	0	0	0	0	23.0986708273258	48.9002720397435	28.5365261833438	22.6657930311163	72.6407001592446	45.5231409354821	0	0	0	71.06	11.8910775403189	9.58907436814364	0	41.3973459131199	30.9395357865956	37.8569617213768	9.78228370759135	23.0986708273258	25.9898615746767	31.8728399219073	18.9474518152002	24.9022276299537	3.4523896596687	25.1987299269357	2.05104068795179	1.6909358115711	0.320537605420667	4.110440029353	7.34810855109549	14.0089234313832	0	0.67741935483871	39	0	6	2	2	4	0	1	1	8	0	8	8	2	2	4	5	6.94580000000001	153.522	5.04575749056068
CHEMBL4285422	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1ccc(C)cc1	12.6515145128536	-0.666938675193321	12.6515145128536	0.019053915401162	0.174088635275145	554.749	512.413	554.270210064	212	0	0.337247428004404	-0.457895574231452	0.457895574231452	0.337247428004404	1.15384615384615	1.8974358974359	2.64102564102564	32.1665371286376	9.45653704659537	2.60451035726229	-2.63086091580036	2.63359056845429	-2.62464303434721	7.99539778696699	-0.343771402524042	1.27026441443555	1155.69535482711	28.0014247532541	23.9178514866326	24.7343480675603	18.4102878249327	14.1674004936943	15.1529990533478	12.7212647539733	13.770019543954	9.64587685646679	10.631415544469	7.48190492968031	8.16299696150654	-2.09	418742692.012167	28.439103150216	10.7146371343327	5.59478686504832	236.417702558804	18.9474518152002	6.60688196451292	11.8910775403189	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	11.7618849493911	49.7717203485031	82.2588564123447	10.3104739449146	24.0368064890773	28.5365261833438	23.7004955252948	0	0	22.6657930311163	89.6133215166682	18.9666175357726	53.6300846161143	0	0	0	0	0	11.7618849493911	48.9002720397435	28.5365261833438	29.589530230807	65.3625084050895	52.9621165999351	0	0	0	71.06	17.8603828282708	9.58907436814364	0	41.1808942319148	24.5187141636696	30.5787699672218	22.8984409711574	0	51.1126999797522	20.4264100829797	18.9474518152002	23.6419906930406	1.42749409960569	26.2859056698486	0	2.81770163667825	-0.46396449709361	8.02011820358532	6.19606387219656	15.9913569888052	0	0.625	39	0	6	2	2	4	1	0	1	7	0	7	6	2	2	4	5	6.41252000000001	151.148	4.95860731484178
CHEMBL4293666	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1ccc([N+](=O)[O-])cc1	12.6515145128536	-0.76060258703905	12.6515145128536	0.00562968193931	0.09471887178797	585.719	546.407	585.239638208	222	0	0.337247428004404	-0.457895574231452	0.457895574231452	0.337247428004404	1.19512195121951	1.92682926829268	2.63414634146341	32.1665373038384	9.45653703814616	2.60460775080115	-2.63086091772384	2.63368213995295	-2.6246430382763	7.99540460051163	-0.38447209686579	1.24913946536068	1259.07233623087	29.5787750224437	24.1815616630603	24.998058243988	19.3209714274556	14.2561556631144	15.2417542227679	12.6592231596159	13.7079779495966	9.67243323231133	10.6579719203135	7.51148998615367	8.19258201797991	-2.69	1020854302.38657	29.7904181648535	11.1871559194427	5.83204015354985	244.705736166907	18.9474518152002	6.60688196451292	11.8910775403189	0	5.68738627468356	11.9386105759037	14.9088554528374	4.79453718407182	0	11.7618849493911	32.0755347198829	75.3351192126541	22.4432080818378	28.9601175378949	33.4598372321615	29.3878817999784	0	0	22.6657930311163	82.6895843169775	18.9666175357726	58.1809513931829	0	0	0	5.68738627468356	0	11.7618849493911	53.8235830885612	28.5365261833438	32.7801112998819	59.7990569133925	52.9621165999351	0	0	0	114.2	28.7529991650403	19.7033926369092	0	40.8989752186465	29.4141976391874	25.683286491704	29.4677236163836	12.1327341369232	19.9234945062151	20.4264100829797	18.9474518152002	23.4955705746974	1.21660974586419	36.3638515410422	10.844914442501	1.43636000859183	-0.946306264851192	5.97011820358532	5.81168583653457	13.7238625787013	0	0.612903225806452	41	0	9	2	2	4	1	0	1	9	0	10	7	2	2	4	5	6.01230000000001	153.0654	5.04575749056068
CHEMBL4281995	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1cccs1	12.5865583436666	-0.652755421644988	12.5865583436666	0.025670506482039	0.182989023753901	546.751	508.447	546.210980936	202	0	0.337247428004434	-0.457895574231419	0.457895574231419	0.337247428004434	1.27027027027027	2.08108108108108	2.83783783783784	32.1945527249051	9.456537107029	2.60446021495792	-2.63086089979312	2.63356291714817	-2.62464302727908	8.0125780018506	-0.343771314149437	1.29184538680849	1078.15494791706	26.4240744840645	22.2487495079068	23.8817426697623	17.5164409748153	13.2412014955373	15.1064528664457	11.8402984681993	14.0635877122181	9.09555665968979	11.2000337485157	7.18082000292427	8.74776542344896	-1.61	202341532.216227	26.9757142571718	10.1734849550596	5.1883124730969	227.693123714818	18.9474518152002	6.60688196451292	11.8910775403189	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	23.0986708273258	38.1419017883445	74.6488149146584	5.41499046939678	28.2459856665994	28.5365261833438	35.0372814032295	0	0	22.6657930311163	82.0032800189818	18.9666175357726	41.3139617579601	0	0	0	0	0	23.0986708273258	48.9002720397435	28.5365261833438	22.6657930311163	59.7990569133925	45.5231409354821	0	0	0	71.06	11.8910775403189	9.58907436814364	0	47.1501995198666	24.5187141636696	29.8924656692261	17.3349894794604	11.3367858779347	37.4362914136043	20.4264100829797	18.9474518152002	24.6185637142646	3.03272787913141	25.0745740513985	1.97628505961013	1.6654860446379	-0.407037789577332	3.92672576845933	6.23310741766682	13.962901187742	0	0.655172413793103	37	0	6	2	2	4	0	1	1	8	0	8	6	2	2	4	5	6.16560000000001	144.288	4.82390874094432
CHEMBL4284189	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccc(C)cc1)C1=CCOC1=O	12.6862712835947	-0.513227725975672	12.6862712835947	0.007318124621291	0.25283259249142	496.713	456.393	496.26473076	190	0	0.334778894769871	-0.458047973689562	0.458047973689562	0.334778894769871	1.11428571428571	1.85714285714286	2.54285714285714	32.1666648926842	9.4551726820366	2.60838048541375	-2.6334095030538	2.63956382273375	-2.62650182033545	7.99771608026061	-0.34387678577364	1.4432890946998	1027.29702540099	25.0098609216914	21.8942481245183	22.7107447054461	16.5164409748153	13.1169236780423	13.9965764892972	12.0605811514504	13.3367235263658	9.32201084679677	10.5972436810286	7.36986114395158	8.59970377208858	-1.56	69843428.7408965	25.1047718971437	9.07587109115314	4.53204915644142	214.41275100046	14.2105888614001	6.60688196451292	5.7871111525706	0	0	5.96930528795185	0	4.79453718407182	0	11.7618849493911	43.6957002416692	88.3348765191786	21.133516504966	12.7108483522612	19.005126045472	17.731190237343	0	0	22.6657930311163	88.759293158902	13.2137639290258	53.6300846161143	0	0	0	0	0	11.7618849493911	36.3240847872788	19.005126045472	29.589530230807	65.3625084050895	52.9621165999351	0	0	0	44.76	5.7871111525706	4.79453718407182	0	28.1531906444759	18.4426940568357	44.2840946092122	16.032039497284	11.7618849493911	19.9234945062151	51.6156155565168	14.2105888614001	18.0795709944188	1.7941957123631	13.8772959726318	0.049398043167885	3.49365584374745	0.158820872880512	8.61718741602708	7.43220800425519	16.7476671405081	0	0.633333333333333	35	0	4	2	2	4	1	0	1	5	0	5	5	2	1	3	5	6.86932000000001	140.189	4.63827216398241
CHEMBL4283136	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccc(F)cc1)C1=CCOC1=O	13.5400746860586	-0.539894392642339	13.5400746860586	0.041132185899051	0.255712891446862	500.676	463.38	500.239658884	190	0	0.334778894770046	-0.458047973689562	0.458047973689562	0.334778894770046	1.14285714285714	1.88571428571429	2.57142857142857	32.1666649292405	9.45517268375778	2.60839602819025	-2.63340816526	2.6395576916414	-2.62650188667062	7.99771310385446	-0.343876845952354	1.4432890946998	1033.62229441055	25.0098609216914	21.2722125975276	22.0887091784553	16.5164409748153	12.805905914547	13.6855587258018	11.7014487724968	12.9775911474121	9.11466567113318	10.389898505365	7.26618855611979	8.49603118425679	-1.63	69843428.7408965	25.037756401659	9.03727793592873	4.50924311919712	212.213344288989	14.2105888614001	12.4241028055588	5.7871111525706	0	0	5.96930528795185	0	9.18495223174664	0	11.7618849493911	25.999514613049	93.5438734564112	21.133516504966	12.7108483522612	23.3955410931468	17.731190237343	0	0	22.6657930311163	81.8355559592114	13.2137639290258	53.8838539654632	0	0	0	4.39041504767482	0	11.7618849493911	36.3240847872788	19.005126045472	28.4830138721622	59.7990569133925	52.9621165999351	0	0	0	44.76	5.7871111525706	9.18495223174664	0	39.8883175316832	19.1316699751872	42.5726961202171	17.7058386669925	23.8946190863143	19.9234945062151	20.4264100829797	14.2105888614001	31.4984211906815	1.62752904569643	13.5772959726318	-0.073050936423953	1.99610596208946	-0.323447503802477	6.53385408269375	7.0463740845489	14.3669181018846	0	0.620689655172414	35	0	4	2	2	4	1	0	1	5	0	6	5	2	1	3	5	6.70000000000001	135.41	4.88605664769316
CHEMBL4290990	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccc(OC)cc1)C1=CCOC1=O	12.7125935976442	-0.522824080142339	12.7125935976442	0.008369131603259	0.24411834184065	512.712	472.392	512.25964538	196	0	0.334778894770111	-0.496767181421199	0.496767181421199	0.334778894770111	1.13888888888889	1.88888888888889	2.55555555555556	32.1666649791127	9.45517264638757	2.60842619557916	-2.63340858403385	2.6396974375219	-2.6265017089721	7.9977198888758	-0.34387684637523	1.43409415685404	1045.92390885412	25.7169677028779	22.3024964149822	23.1189929959099	17.0544457772761	13.2292961137381	14.108948924993	11.9230572878882	13.1991996628036	9.36046253734691	10.6356953715787	7.40731862251685	8.63716125065385	-1.76	120503181.060641	25.8714052625129	9.5209690851468	4.54101504170014	219.526296229967	18.9474518152002	12.3563937977968	5.7871111525706	0	0	5.96930528795185	0	4.79453718407182	0	11.7618849493911	25.999514613049	93.5438734564112	21.133516504966	19.8206458935388	23.741988999272	17.731190237343	0	0	22.6657930311163	81.8355559592114	20.3235614703034	48.0666331244174	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.7618849493911	43.4338823285563	19.005126045472	22.6657930311163	59.7990569133925	52.9621165999351	0	0	0	53.99	5.7871111525706	4.79453718407182	0	28.1531906444759	18.4426940568357	54.9290899180139	5.57310453006927	18.8716824906686	32.0562286431384	32.559144219903	18.9474518152002	23.4127844968413	1.74912768515222	13.8343590274222	0.008369131603259	2.17016219788545	0.915257335786595	8.09635408269375	7.31331372007047	14.574970147675	1.67530217486985	0.633333333333333	36	0	5	2	2	4	1	0	1	6	0	6	6	2	1	3	5	6.56950000000001	142.004	4.76955107862173
CHEMBL4287570	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccc([N+](=O)[O-])cc1)C1=CCOC1=O	12.6862712835947	-0.558149600975672	12.6862712835947	0.006090863585002	0.137722069142752	527.683	490.387	527.234158904	200	0	0.334778894770333	-0.458047973689562	0.458047973689562	0.334778894770333	1.16216216216216	1.89189189189189	2.54054054054054	32.1666650686473	9.45517265503107	2.6085142798913	-2.63340698910807	2.6397344966977	-2.62650178001659	7.99772299697985	-0.384471887865469	1.43405594734741	1129.71097306941	26.587211190881	22.157958300946	22.9744548818737	17.4271245773383	13.2056788474624	14.0853316587173	11.998539557093	13.2746819320084	9.34856722264131	10.6238000568731	7.39944620042495	8.62928882856195	-2.16	170207505.770797	26.4472434270465	9.54328051023465	4.76623172198004	222.700784608563	14.2105888614001	6.60688196451292	5.7871111525706	0	5.68738627468356	5.96930528795185	10.1143182687656	4.79453718407182	0	11.7618849493911	25.999514613049	81.411139319488	33.2662506418892	17.6341594010789	23.9284370942896	23.4185765120265	0	0	22.6657930311163	81.8355559592114	13.2137639290258	58.1809513931829	0	0	0	5.68738627468356	0	11.7618849493911	41.2473958360964	19.005126045472	32.7801112998819	59.7990569133925	52.9621165999351	0	0	0	87.9	10.7104222013883	14.9088554528374	0	39.7584829653208	24.7047745052565	36.9995915901478	17.7058386669925	23.8946190863143	19.9234945062151	20.4264100829797	14.2105888614001	17.9594975325272	1.5833113586216	24.3021519304673	10.9897723962215	1.92554048619931	-0.184804705823192	6.56718741602708	6.85562711329701	14.2517164724622	0	0.620689655172414	37	0	7	2	2	4	1	0	1	7	0	8	6	2	1	3	5	6.46910000000001	142.1064	4.92081875395238
CHEMBL4279659	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccccc1)C1=CCOC1=O	12.6321560572572	-0.511595072914448	12.6321560572572	0.004864612224597	0.270086409792237	482.686	444.382	482.249080696	184	0	0.334778894769852	-0.458047973689562	0.458047973689562	0.334778894769852	1.11764705882353	1.88235294117647	2.58823529411765	32.1666648240455	9.45517268426168	2.60832865045785	-2.63340837685734	2.63946100494835	-2.62650166586497	7.99771103183383	-0.343876734921083	1.44581312254805	985.104558991051	24.1396174336883	20.971598393708	21.7880949746357	16.122594124698	12.7062400755194	13.5858928867743	11.5605811514504	12.8367235263658	9.044233069019	10.3194659032508	7.25208712251953	8.50298182743225	-1.56	49044373.0392786	24.148445743631	8.82963947362295	4.18063053661633	208.047808886063	14.2105888614001	6.60688196451292	5.7871111525706	0	0	5.96930528795185	0	4.79453718407182	0	11.7618849493911	44.1986158184339	81.411139319488	21.133516504966	12.7108483522612	19.005126045472	17.731190237343	0	0	22.6657930311163	81.8355559592114	13.2137639290258	54.133000192879	0	0	0	0	0	11.7618849493911	36.3240847872788	19.005126045472	22.6657930311163	59.7990569133925	59.0284836683967	0	0	0	44.76	5.7871111525706	4.79453718407182	0	28.1531906444759	18.4426940568357	44.2840946092122	10.468588005587	11.7618849493911	25.9898615746767	44.6918783568262	14.2105888614001	18.0412048724569	1.7854920086594	13.8156807462944	0.053744226085496	2.25498463405615	0.16455884682736	10.4097037878068	7.43267200690857	14.6252922042384	0	0.620689655172414	34	0	4	2	2	4	1	0	1	5	0	5	5	2	1	3	5	6.56090000000001	135.452	4.92081875395238
CHEMBL4294384	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccccn1)C1=CCOC1=O	12.6117478939919	-0.518539517358892	12.6117478939919	0.008755773914504	0.292756892248175	483.674	446.378	483.244329664	184	0	0.334779852459694	-0.45804796838766	0.45804796838766	0.334779852459694	1.20588235294118	2.02941176470588	2.73529411764706	32.1666743192278	9.45517321046849	2.60844495432283	-2.63335110969356	2.63925288567349	-2.62650755474009	7.99659570715625	-0.343876742603912	1.44581312254805	991.380070032138	24.1396174336883	20.8414617200183	21.657958300946	16.122594124698	12.5660372950884	13.4456901063433	11.4155037793541	12.638518079709	8.92344640949643	10.1373322274302	7.15131540502058	8.32976519387021	-1.63	49044373.0392786	24.0815887040362	8.79092151624779	4.15853081853539	207.26745686701	14.2105888614001	6.60688196451292	5.7871111525706	0	0	5.96930528795185	0	9.77851570501903	0	0	43.8277666309017	81.411139319488	22.4348766010613	17.7368083309305	19.005126045472	17.731190237343	0	4.98397852094721	22.6657930311163	81.9660324623628	13.2137639290258	48.1971096275688	0	0	0	0	0	11.7618849493911	41.308063308226	19.005126045472	22.6657930311163	59.7990569133925	53.2230696062381	0	0	0	57.65	5.7871111525706	4.79453718407182	0	28.1531906444759	18.4426940568357	49.3100545878815	5.57310453006927	11.7618849493911	44.319439283213	25.410388603927	14.2105888614001	18.0042677835717	1.67438089754829	17.1443178136968	0.924768915122676	2.16182262851319	0.08643384682736	5.93675822794137	9.10878349866554	14.5417997214464	0	0.642857142857143	34	0	5	2	2	4	0	1	1	6	0	6	5	2	1	3	5	5.95590000000001	133.247	4.85387196432176
CHEMBL4281200	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ncccn1)C1=CCOC1=O	12.5913397307266	-0.525483961803336	12.5913397307266	0.029555970249288	0.241395266772458	484.662	448.374	484.239578632	184	0	0.334780835984531	-0.45804796294582	0.45804796294582	0.334780835984531	1.17647058823529	1.94117647058824	2.64705882352941	32.1666838179428	9.45517366278837	2.6085742505153	-2.63329547463898	2.63906497056124	-2.62651389659337	7.99549226597979	-0.3438767509265	1.44581312254805	995.604045291337	24.1396174336883	20.7113250463286	21.5278216272563	16.122594124698	12.4258345146574	13.3054873259123	11.2788941841773	12.4487804099718	8.8124374965417	9.96497629817749	7.06227071329707	8.16827558608361	-1.7	49044373.0392786	24.014743224886	8.75226282174283	4.13648538838417	206.487104847956	14.2105888614001	6.60688196451292	10.9435476343913	0	0	5.96930528795185	0	14.7624942259662	0	0	37.7613995624401	75.3447722510264	23.0586156426051	18.2839528823305	19.005126045472	17.731190237343	0	9.96795704189442	22.6657930311163	82.0965089655143	13.2137639290258	42.2612190622587	0	0	0	0	0	11.7618849493911	46.2920418291732	19.005126045472	22.6657930311163	59.7990569133925	47.4176555440794	0	0	0	70.54	5.7871111525706	4.79453718407182	0	34.0710966906373	17.681224492495	44.2840946092122	5.57310453006927	24.1555720926173	25.9898615746767	30.3943671248742	14.2105888614001	17.9673306946866	1.56326978643717	21.4342573479141	0.612268915122676	2.06866062297024	0.00830884682736	1.8110348902982	10.6598949904225	14.4583072386545	0	0.666666666666667	34	0	6	2	2	4	0	1	1	7	0	7	5	2	1	3	5	5.3509	131.042	5.15490195998574
CHEMBL4289085	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1nccs1)C1=CCOC1=O	12.5534208594744	-0.51355557933924	12.5534208594744	0.00895433096078	0.286458355143767	489.703	454.423	489.2007506	180	0	0.334780354483594	-0.45804796561752	0.45804796561752	0.334780354483594	1.27272727272727	2.09090909090909	2.78787878787879	32.1946581456072	9.45517405177673	2.60851237885505	-2.63330956773248	2.63959203032447	-2.62650162620504	8.01351120559269	-0.343876699630166	1.44279490338806	957.503015068717	23.4325106525018	20.0950094721029	21.7280026339583	15.622594124698	12.0505218994543	13.8098275219641	11.0455406780929	13.3899613579255	8.67542373884293	10.8555617867762	6.97901388587028	9.04941277872264	-1.15	32757640.0407834	23.5853026421495	8.50516809267549	4.12993682167846	204.907820137421	14.2105888614001	10.9465376451865	5.7871111525706	0	0	5.96930528795185	0	9.77851570501903	0	11.3367858779347	37.7613995624401	69.2784051825647	22.2418348414579	18.2839528823305	19.005126045472	29.0679761152777	0	4.98397852094721	22.6657930311163	81.2797281643672	13.2137639290258	35.3780711926499	0	0	0	0	0	23.0986708273258	41.308063308226	19.005126045472	22.6657930311163	59.7990569133925	39.7177268733235	0	0	0	57.65	5.7871111525706	4.79453718407182	0	28.1531906444759	18.4426940568357	48.6237502898858	5.57310453006927	23.0986708273258	31.5004008482941	25.410388603927	14.2105888614001	18.9701786562813	3.32656814676923	17.0420092976978	2.01056559438568	2.2037251832296	0.125572877439605	0	9.18268671389001	14.5553601969735	0	0.692307692307692	33	0	5	2	2	4	0	1	1	7	0	7	5	2	1	3	5	6.01740000000001	131.124	5
CHEMBL4278631	C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C[C@@H](Sc1cccs1)C1=CCOC1=O	12.5738290227397	-0.506611134894795	12.5738290227397	0.003391348051566	0.264629420810265	488.715	452.427	488.205501632	180	0	0.334779388883942	-0.45804797096233	0.45804797096233	0.334779388883942	1.24242424242424	2.06060606060606	2.75757575757576	32.1946421081657	9.45517365526356	2.6083873246169	-2.63336468040342	2.63985898871066	-2.62649649016193	8.01484302707898	-0.343876692933563	1.44279490338806	951.332485181972	23.4325106525018	20.2251461457926	21.858139307648	15.622594124698	12.1907246798853	13.9500303023951	11.1796148656764	13.6302916946298	8.77616955894272	11.1144203558457	7.05950973936887	9.29090033921843	-1.08	32757640.0407834	23.6520722615463	8.54344210587137	4.1520436382805	205.688172156475	14.2105888614001	6.60688196451292	5.7871111525706	0	0	5.96930528795185	0	4.79453718407182	0	23.0986708273258	32.0658816815106	80.7248350214923	16.2380330294482	16.9200275297833	19.005126045472	29.0679761152777	0	0	22.6657930311163	81.1492516612157	13.2137639290258	41.3139617579601	0	0	0	0	0	23.0986708273258	36.3240847872788	19.005126045472	22.6657930311163	59.7990569133925	45.5231409354821	0	0	0	44.76	5.7871111525706	4.79453718407182	0	28.1531906444759	18.4426940568357	44.2840946092122	9.78228370759135	11.3367858779347	31.6853794556062	37.9392069903689	14.2105888614001	19.2571157451664	3.54879036899145	12.5738290227397	2.18417670549679	2.29688718877256	0.203697877439605	4.22526037468021	7.48805670361451	14.6388526797654	0	0.666666666666667	33	0	4	2	2	4	0	1	1	6	0	6	5	2	1	3	5	6.62240000000001	133.329	4.69897000433602
CHEMBL599325	C=C1CC[C@]2(C)[C@@H](Br)C[C@@H](O)[C@@](C)(O)[C@H]2/C=C/CC[C@H]1C(C)C	10.9617278701604	-1.07589297524565	10.9617278701604	0.04951388888889	0.500612396599342	385.386	352.122	384.166392396	132	0	0.094512636970638	-0.390076593236273	0.390076593236273	0.094512636970638	1.34782608695652	2	2.60869565217391	79.9187334794623	9.57043813600754	2.54865455489936	-2.53806268469772	2.53371609802469	-2.59477811395617	9.09260915662168	-0.14894423146633	2.3575015393217	468.262131995945	17.4138490834436	15.0564842354558	16.6424807745705	10.6029133939066	8.99175312272173	9.90742865151341	8.44260953547499	9.54792767564602	6.44729739306668	7.86703107111804	4.63250239199107	5.50029043936313	-0.12	78389.0160595752	19.2079939619931	7.01336564386578	3.61924250176122	149.738297939972	10.2130547896814	0	0	0	0	0	0	0	0	0	61.0052359243567	56.2786478760402	10.7450801164582	11.705017198732	10.2130547896814	15.9299438979493	0	0	23.168708607881	76.3312481824214	0	24.3040804273355	0	0	0	0	0	15.9299438979493	26.7452460587102	0	23.168708607881	59.7990569133925	24.3040804273355	0	0	0	40.46	11.705017198732	10.2130547896814	0	16.160070585855	18.2566337152488	25.683286491704	5.57310453006927	6.92373719969062	0	55.4321313942875	0	0	3.81279195011338	0.198705120937264	21.3458547477888	0.189712183484506	1.14330931909801	0	8.39910001732174	12.9938599945896	0	0.8	23	2	2	2	0	2	0	0	0	2	2	3	1	1	0	1	2	4.8466	100.6356	4.31875876262441
CHEMBL3754651	C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	12.4338602292769	-0.511433295540439	12.4338602292769	0.003015492462418	0.7478974225943	312.409	288.217	312.172544628	122	0	0.178167376764108	-0.392748190959644	0.392748190959644	0.178167376764108	1.30434782608696	2.04347826086957	2.78260869565217	16.2678621416869	9.46657267221186	2.61623433105933	-2.57367950960044	2.63809967801546	-2.55860924832854	6.01536522521664	-0.14067479594041	1.82345818841607	685.000355414098	16.5685496218228	13.8406959666878	13.8406959666878	10.7705280533685	8.62078975487792	8.62078975487792	8.33100586722365	8.33100586722365	7.17979689642038	7.17979689642038	6.11891407501997	6.11891407501997	-1.48	176830.029564189	15.0714850879131	4.53546994553777	1.80061715068836	136.698295442979	5.10652739484071	5.78324494636494	5.78324494636494	0	0	0	9.58907436814364	0	0	0	32.0755347198829	48.8234217048379	23.168708607881	6.1039663877483	14.6956017629844	11.5664898927299	0	0	28.5836990772777	45.6347272788336	0	35.9532050642387	0	0	0	0	0	0	22.7769836753189	9.58907436814364	28.5836990772777	39.5307608910853	35.9532050642387	0	0	0	54.37	6.1039663877483	14.6956017629844	0	28.4490379774813	24.5427942383784	23.9878523059906	0	12.1520402136678	12.9997573065245	13.5026728832891	0	0	0	24.2462754314689	10.9627848639456	1.25732099552784	0.967180741895525	0	7.67495974006887	8.39147822709331	0	0.6	23	1	3	4	0	4	0	0	0	3	1	3	0	3	0	3	4	3.0003	87.5358	4.60432421473006
CHEMBL394387	C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C	13.1065715668027	-0.704195483749056	13.1065715668027	0.280944856101557	0.245064045925627	546.701	500.333	546.319268432	218	0	0.308432897664174	-0.461417604996416	0.461417604996416	0.308432897664174	0.948717948717949	1.51282051282051	2.05128205128205	16.5642198768744	9.4962581317946	2.61055916706876	-2.58424923769099	2.6034728886382	-2.60304603472942	5.72108680056278	-0.187598756081508	2.2763836835429	1054.80714651722	29.4468647993337	25.0500788951576	25.0500788951576	18.0276361007507	14.1395167856111	14.1395167856111	12.6498480072147	12.6498480072147	9.29364094540556	9.29364094540556	7.5798861025652	7.5798861025652	-2.64	118213259.909288	30.8952127531177	11.4582977768468	6.09374791041111	232.391084252974	18.9474518152002	24.4158655509932	0	0	0	23.8772211518074	19.1781487362873	0	0	0	46.7707262121209	54.5832136903268	39.0278453143207	5.91790604616139	38.1256005514875	23.8772211518074	0	0	28.5836990772777	118.833608462839	0	23.2982492738063	0	0	0	0	0	0	48.2930867028006	38.1256005514875	28.5836990772777	94.4177429118457	23.2982492738063	0	0	0	105.2	59.0202691580132	19.1781487362873	0	17.8565166220651	37.6772126446993	11.1462090601385	20.7712115990719	0	34.6186859984531	13.5026728832891	18.9474518152002	24.0932020906516	0	50.0854730602217	0	1.50314878019874	-2.67934590662633	0	0.463070654622157	20.5344513209322	0	0.741935483870968	39	0	8	3	0	3	0	0	0	8	0	8	6	2	0	2	3	5.47820000000001	145.173	4.69948503644652
CHEMBL506312	C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](O)[C@@H]2OC(=O)/C=C/c2ccccc2)C1(C)C	13.2650849468193	-1.12888064793819	13.2650849468193	0.038871344522429	0.22131026119265	550.692	508.356000000001	550.293053684	216	0	0.33066597320185	-0.458030203443646	0.458030203443646	0.33066597320185	0.975	1.6	2.225	16.5576170127301	9.5019985456837	2.58656868486623	-2.57265927672012	2.59488232217801	-2.5840261870031	5.86871906593768	-0.173226836904111	1.79620530418762	1226.44550419263	29.4050484360768	24.437790743681	24.437790743681	18.7507804394475	14.1138252563741	14.1138252563741	12.4011891075819	12.4011891075819	9.54731714164986	9.54731714164986	7.40762172837014	7.40762172837014	-3.19	366694338.788454	29.7844856266209	11.357817351874	5.66503612333515	236.817973391913	19.3171162562409	24.4158655509932	0	0	0	17.9079158638556	9.58907436814364	4.79453718407182	0	0	57.6819826249784	78.2166114418529	25.3384849756119	0	33.7007278084563	23.9839359706894	0	0	22.6657930311163	91.641575240841	0	65.2695562146452	0	0	0	0	0	0	47.4303088096895	28.5942004136156	22.6657930311163	72.7891611815448	59.7061047229482	0	6.07602010683388	0	99.13	41.2151517777386	19.4901389470562	0	23.7744226682265	25.683286491704	22.2827650819048	19.9234945062151	6.07602010683388	44.1793097416893	20.4264100829797	14.2105888614001	17.554294628153	0	37.1613584031278	12.164479152785	2.04879265518645	-1.48197994298619	9.45487980963287	2.46986525591727	15.2949767048505	0	0.545454545454545	40	1	7	3	0	3	1	0	1	7	1	7	5	2	0	2	4	5.57470000000001	151.6468	5.28199851861818
CHEMBL4070993	C=C1[C@@H]2CC(=O)c3c(ccc(C(C)C)c3OC)[C@@]2(C)CC[C@@]1(O)CO	13.016826814059	-1.2877781452087	13.016826814059	0.027930366591081	0.825381134557687	344.451	316.227	344.198759376	136	0	0.16704133560111	-0.495688120437733	0.495688120437733	0.16704133560111	1.36	2.04	2.6	16.4667460397816	9.53041454284629	2.53342939889083	-2.51731218650562	2.55591209926309	-2.52444763242283	6.02495726004412	-0.029078457926808	2.19118073739416	735.656751732088	18.5685496218228	15.5558587546189	15.5558587546189	11.6915416670152	8.96375593281143	8.96375593281143	8.07758921556951	8.07758921556951	6.40486994642968	6.40486994642968	4.6751037355836	4.6751037355836	-1.65	320193.708244564	18.1503921431322	5.95829852221503	2.45910583588891	149.067804330146	14.9499177434815	11.3505626442676	5.78324494636494	0	0	0	4.79453718407182	0	0	0	39.4828814195936	41.3774628516381	11.8358120923228	19.2801309974875	19.7444549275533	5.78324494636494	0	0	5.91790604616139	56.9676237943918	13.7166795057905	40.975128825682	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	35.3140300528205	5.41499046939678	5.91790604616139	67.4364741731741	24.284774350591	0	0	0	66.76	5.60105081098369	15.0075919737532	0	29.6409294725974	36.1485327238282	11.126902983394	0	7.10979754127753	6.06636706846161	33.416514351132	4.73686295380005	5.65650868449232	0	13.016826814059	20.2882165549364	1.71543384406232	0.804011766986153	4.10386676429831	1.42854103678508	10.0347047445266	1.61855645652047	0.571428571428571	25	2	4	2	0	2	1	0	1	4	2	4	3	1	0	1	3	3.3523	97.2821000000001	4.56527145822024
CHEMBL2419880	C=CC(=C)CC[C@@]1(C)[C@@H](C)CC[C@]23[C@H](C[C@H](O)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O	12.3400297902694	-0.808660609305451	12.3400297902694	0.059576378390862	0.419762196865413	448.6	408.28	448.282489	180	0	0.307590681802841	-0.43526014182805	0.43526014182805	0.307590681802841	1.25	1.96875	2.59375	16.7837739725582	9.43531061913268	2.69664870804821	-2.60502497465555	2.6805862762367	-2.596759771236	5.69108541307234	-0.23773843803841	2.01444522629697	746.599134811977	23.6814337969452	20.1009747440121	20.1009747440121	15.0776070314989	12.0846023992849	12.0846023992849	10.3902861430119	10.3902861430119	8.57836032593148	8.57836032593148	6.64914112216721	6.64914112216721	-1.66	9059787.77059956	24.9721401895216	9.67969138473	4.40584477036734	191.924018003593	19.3171162562409	0	0	12.5800534586704	0	11.9386105759037	9.58907436814364	0	0	0	45.578207603172	62.1965539222017	24.6774553381748	6.1039663877483	28.9061906243845	11.9386105759037	0	0	28.5836990772777	97.7455416285893	0	24.8069960041001	0	0	0	0	0	0	35.7291578171631	23.7996632295438	28.5836990772777	79.0615217821706	24.8069960041001	0	0	0	82.06	30.0683156037674	14.6956017629844	0	23.2201078496714	31.6011925378654	31.2563910217733	6.92373719969062	6.07602010683388	6.92373719969062	27.0053457665782	14.2105888614001	17.6894935997177	0	24.378653739122	10.9198043430335	0.392388336530167	-0.460749091443536	0	5.27390103965943	15.8065080333807	0	0.769230769230769	32	1	6	2	1	3	0	0	0	6	1	6	8	2	1	3	3	4.9073	121.1568	5.20065945054642
CHEMBL2419876	C=CC(=C)CC[C@@]1(C)[C@@H](C)CC[C@]23[C@H](C[C@H](OC(C)=O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O	12.0616486402106	-0.853236384059797	12.0616486402106	0.027197656840513	0.307817283163859	462.583	424.279	462.261753556	184	0	0.304457567061019	-0.462538524817154	0.462538524817154	0.304457567061019	1.06060606060606	1.6969696969697	2.27272727272727	16.7837847110172	9.43501024319032	2.70090773630811	-2.60658759707622	2.68315957109978	-2.60000764984104	5.66885039961791	-0.237916356271674	2.0896914390949	819.458040334099	24.5516772849483	20.5560441670668	20.5560441670668	15.4334490791555	11.9096938886173	11.9096938886173	10.3374770145391	10.3374770145391	8.47301587591284	8.47301587591284	6.73196637388349	6.73196637388349	-2.15	12275718.0648774	25.4725891870478	9.60846596067444	4.74528076576814	196.404851580947	18.9474518152002	6.1039663877483	0	12.5800534586704	0	17.9079158638556	14.3836115522155	0	0	0	38.6544704034814	55.7757322992756	32.10410811463	0	33.3310633674157	17.9079158638556	0	0	28.5836990772777	91.8276355824279	0	24.8069960041001	0	0	0	0	0	0	36.5919357102743	33.3310633674157	28.5836990772777	73.1436157360092	24.8069960041001	0	0	0	88.13	29.9336545039709	14.3836115522155	0	29.3240742374197	18.7595492920134	31.2563910217733	20.7712115990719	6.07602010683388	0	27.0053457665782	18.9474518152002	23.2025632488737	0	35.8375680108939	0	0.288718468722302	-1.06455038948546	0	4.30979073789499	16.5925765897673	0	0.730769230769231	33	0	7	2	1	3	0	0	0	7	0	7	7	2	1	3	3	4.6979	121.47	4.44249279809434
CHEMBL2419878	C=CC(=C)CC[C@@]1(C)[C@@H](C)CC[C@]23[C@H]4O[C@H](C[C@@H]2[C@H](OC(C)=O)O4)C[C@H]13	11.5800375063188	-0.43879949819434	11.5800375063188	0.008294713718821	0.530754420620053	360.494	328.238	360.230059504	144	0	0.304446230524005	-0.435505506187289	0.435505506187289	0.304446230524005	1.34615384615385	2.11538461538462	2.80769230769231	16.7818437159241	9.42601679097314	2.72225663419571	-2.64341705824142	2.70899796427664	-2.63882518676662	5.65683066109391	-0.303840475651748	1.66371691278716	627.631787295303	18.6898699653825	16.3312992956752	16.3312992956752	12.3075514214692	10.0931973076896	10.0931973076896	9.25469427003717	9.25469427003717	8.18343084348379	8.18343084348379	6.55746978426612	6.55746978426612	-1.13	798122.611835162	18.2434380328783	6.20115531886709	2.44625138348226	156.502662540237	14.2105888614001	0	6.29002672933521	6.29002672933521	0	5.96930528795185	4.79453718407182	0	0	0	38.6544704034814	55.7757322992756	18.2566337152488	6.1039663877483	19.005126045472	5.96930528795185	0	0	28.5836990772777	77.9801611830467	0	24.8069960041001	0	0	0	0	0	0	24.6533251343706	19.005126045472	28.5836990772777	59.2961413366279	24.8069960041001	0	0	0	44.76	6.29002672933521	4.79453718407182	0	35.1111853899903	11.8358120923228	37.6772126446993	13.3445588226166	0	6.07602010683388	27.0053457665782	14.2105888614001	18.0065788226958	0	11.5800375063188	0	1.32942070795133	1.19908789351114	0	7.8972423860244	14.3209660168319	0	0.772727272727273	26	0	4	2	3	5	0	0	0	4	0	4	5	2	3	5	5	4.6019	99.0230000000001	5.20760831050175
CHEMBL470550	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]2(C=O)C(C=O)=C[C@@H](OC(=O)C(C)CC)C[C@H]12	12.4668102623153	-1.27995807350718	12.4668102623153	0.111212312085328	0.346011310507405	416.558	380.27	416.256274252	166	0	0.308727641652294	-0.457886113347117	0.457886113347117	0.308727641652294	1.4	2.06666666666667	2.6	16.5436885210584	9.45098680466123	2.61682329685696	-2.58715139666139	2.60971145101247	-2.60357342194352	5.86263609431226	-0.166520554506847	2.50966400323938	737.821015137423	22.6898699653825	18.7261066483679	18.7261066483679	14.0979737437546	10.926920740213	10.926920740213	9.3843844828398	9.3843844828398	7.8377941667129	7.8377941667129	5.2599699240449	5.2599699240449	-2.01	2656802.12518232	24.2611977021968	9.42122811860618	4.09068063681893	179.809735651571	14.6379275327126	18.6762874340074	0	0	0	5.96930528795185	9.58907436814364	0	0	0	52.5019448028626	55.4309307831835	5.57310453006927	17.4368629033065	24.2270019008562	18.541626334211	0	0	28.5836990772777	72.0069896888892	0	36.4561206410033	0	0	0	0	0	0	35.8560865045483	19.1204745060155	28.5836990772777	59.7990569133925	36.4561206410033	0	0	0	80.67	17.6229232448934	19.4901389470562	0	34.7111184259021	31.9694470148336	18.2800866761248	0	12.1520402136678	13.8474743993812	27.0053457665782	4.73686295380005	5.71966088750315	0	36.9206638327201	11.0045929776359	-0.495547843301946	-0.77624220998725	0	6.09081899683548	15.7027200252612	0	0.64	30	1	5	2	0	2	0	0	0	5	1	5	9	1	0	1	2	4.2042	116.5518	5.52287874528034
CHEMBL2419870	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@H]12)[C@@H](OCC)O[C@@H]3OC(C)=O	12.7983612882328	-1.00143723230033	12.7983612882328	0.148267431972789	0.251727842887111	504.664	460.312	504.308703748	202	0	0.308727466696954	-0.457897289006652	0.457897289006652	0.308727466696954	1.30555555555556	2	2.58333333333333	16.7760842089582	9.44638648303262	2.70542397597079	-2.60228973395324	2.66919674548847	-2.62752819088367	5.71983154647495	-0.256121862763057	2.16124082784048	894.053566946513	26.8361343353244	22.7497100104822	22.7497100104822	16.9470157401377	13.3023554672493	13.3023554672493	11.0133941517096	11.0133941517096	8.99800643864721	8.99800643864721	6.4846368342249	6.4846368342249	-1.96	57687644.5917609	28.6088278284949	11.196136974378	4.94130964283958	215.442786544105	24.0539792100409	6.1039663877483	6.29002672933521	6.29002672933521	0	11.9386105759037	9.58907436814364	0	0	0	52.5019448028626	62.3546679828741	19.1037236942728	17.4368629033065	33.6430535781845	11.9386105759037	0	0	28.5836990772777	98.4345175469408	6.60688196451292	36.4561206410033	0	0	0	0	0	0	48.4400061694244	28.5365261833438	28.5836990772777	73.6465313127738	36.4561206410033	0	0	0	91.29	36.1722819915157	14.6956017629844	0	29.1380138958328	31.4424513633602	18.4147477759213	6.92373719969062	6.07602010683388	26.8472317059058	27.0053457665782	18.9474518152002	23.9212553208075	0	24.9762006544696	11.7460801280516	0.360335098736975	-1.00508515157415	0	3.76448695519319	19.7367269943152	0	0.724137931034483	36	1	7	2	1	3	0	0	0	7	1	7	10	1	1	2	3	5.0884	136.4768	4.32882715728492
CHEMBL475676	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O	12.8814804427408	-1.16995630196523	12.8814804427408	0.074700948535725	0.158937651122376	546.701	500.333	546.319268432	218	0	0.308727472460009	-0.457896487100572	0.457896487100572	0.308727472460009	1.20512820512821	1.8974358974359	2.48717948717949	16.7840750759877	9.44637805401544	2.71040372221397	-2.60131888584921	2.66974368333787	-2.62764604785976	5.72251380835295	-0.254599140389923	2.18160669504669	1000.54795912562	29.1205913857006	24.3650650821326	24.3650650821326	18.340862590255	14.2754820137116	14.2754820137116	11.797911948574	11.797911948574	9.37257314543231	9.37257314543231	6.6778956553004	6.6778956553004	-2.45	218843196.423131	31.0826348619964	12.3788958687787	5.87206019441625	232.334192872942	19.3171162562409	6.1039663877483	0	12.5800534586704	0	17.9079158638556	19.1204745060155	0	0	0	59.4256820025533	61.8517524061095	18.9176633526859	17.4368629033065	38.4375907622564	17.9079158638556	0	0	28.5836990772777	111.276160792793	0	36.4561206410033	0	0	0	0	0	0	47.8024294928633	33.3310633674157	28.5836990772777	86.4881745586258	36.4561206410033	0	0	0	108.36	47.5565777488643	19.4901389470562	0	30.143845049362	37.6772126446993	11.9939261529953	6.92373719969062	12.1520402136678	20.7712115990719	27.0053457665782	18.9474518152002	23.6603358511678	0	37.7741165942503	11.830421823063	-0.153354363263759	-1.86024890104751	0	3.27717614247499	19.1382195200218	0	0.709677419354839	39	1	8	2	1	3	0	0	0	8	1	8	11	1	1	2	3	5.3952	145.8508	4.97881070093006
CHEMBL518074	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O	12.796303675064	-1.17602111678005	12.796303675064	0.075704417569497	0.203957532806584	518.647	476.311	518.287968304	206	0	0.308727472460009	-0.457896487100584	0.457896487100584	0.308727472460009	1.21621621621622	1.86486486486487	2.43243243243243	16.7838804225694	9.44638282772615	2.70998972936742	-2.6012971942482	2.66942036440723	-2.62761932672857	5.72099911823357	-0.254335519900867	2.18687444695523	968.953452936586	27.7063778233275	22.9508515197595	22.9508515197595	17.3028577877942	13.2148218419318	13.2148218419318	11.1674851044431	11.1674851044431	8.95296679706481	8.95296679706481	6.44619667496229	6.44619667496229	-2.45	78830657.5563037	29.1110813663422	11.1155073911728	5.27728906826228	219.604308644149	19.3171162562409	6.1039663877483	0	12.5800534586704	0	17.9079158638556	19.1204745060155	0	0	0	52.5019448028626	55.4309307831835	19.4205789294505	17.4368629033065	38.4375907622564	17.9079158638556	0	0	28.5836990772777	98.4345175469408	0	36.4561206410033	0	0	0	0	0	0	47.8024294928633	33.3310633674157	28.5836990772777	73.6465313127738	36.4561206410033	0	0	0	108.36	47.5565777488643	19.4901389470562	0	23.723023426436	31.2563910217733	11.9939261529953	13.8474743993812	12.1520402136678	13.8474743993812	27.0053457665782	18.9474518152002	23.2061360369829	0	36.9871391174622	11.7270537675074	-0.168792702349024	-1.99191450446366	0	2.45215878380883	18.454886167718	0	0.689655172413793	37	1	8	2	1	3	0	0	0	8	1	8	9	1	1	2	3	4.615	136.6168	5.34678748622466
CHEMBL470761	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@H]12)[C@H](OC)O[C@@H]3OC(C)=O	12.7421884487266	-1.00291871378181	12.7421884487266	0.148685384647686	0.284568647658012	490.637	448.301	490.293053684	196	0	0.308727466696945	-0.457897289012539	0.457897289012539	0.308727466696945	1.34285714285714	2.02857142857143	2.6	16.7741928023991	9.44640180137838	2.70475399837228	-2.60220592220761	2.66867322144409	-2.62744910229268	5.71982104243953	-0.254433362158821	2.1478202357264	878.531574290723	26.1290275541379	22.0426032292956	22.0426032292956	16.4470157401377	12.7148218419318	12.7148218419318	10.7937546108436	10.7937546108436	8.89404123196593	8.89404123196593	6.38672172238095	6.38672172238095	-1.96	36282816.8167124	27.6246547194596	10.5707366147619	4.74742205038303	209.077844429709	24.0539792100409	6.1039663877483	6.29002672933521	6.29002672933521	0	11.9386105759037	9.58907436814364	0	0	0	52.5019448028626	55.4309307831835	19.6066392710374	17.4368629033065	33.6430535781845	11.9386105759037	0	0	28.5836990772777	91.5107803472502	7.10979754127753	36.4561206410033	0	0	0	0	0	0	48.942921746189	28.5365261833438	28.5836990772777	66.7227941130832	36.4561206410033	0	0	0	91.29	36.1722819915157	14.6956017629844	0	29.1380138958328	24.8355693988473	18.4147477759213	14.0335347409682	6.07602010683388	19.9234945062151	27.0053457665782	18.9474518152002	23.4601959387214	0	24.8504869199017	11.673376046419	0.342521254707627	-1.01314984041265	0	3.71595402813348	17.4525187575247	1.51809689500481	0.714285714285714	35	1	7	2	1	3	0	0	0	7	1	7	9	1	1	2	3	4.6983	131.8598	4.65364702554936
CHEMBL2419872	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=CC(=O)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O	13.0722011999244	-1.10315135004619	13.0722011999244	0.058365011127907	0.354655437118364	474.594	436.29	474.261753556	188	0	0.307835971351134	-0.434681410656565	0.434681410656565	0.307835971351134	1.29411764705882	2	2.58823529411765	16.78434039634	9.44732722926797	2.71256622874858	-2.59914266041568	2.66889426374907	-2.62688097720099	5.92407563478197	-0.25493958426605	2.15728008056023	889.409489797388	25.2587840661348	21.0560441670668	21.0560441670668	16.0363321376147	12.1406736951524	12.1406736951524	10.1342297280883	10.1342297280883	8.23536156203254	8.23536156203254	6.2624386637627	6.2624386637627	-2.25	22806252.7406009	26.3564197530864	10.1624483651894	4.4008875739645	202.08019066316	14.2105888614001	0	5.78324494636494	12.5800534586704	0	11.9386105759037	19.1204745060155	0	0	0	45.578207603172	49.0101091602575	32.4482825168894	11.5189568571451	33.3310633674157	17.7218555222686	0	0	22.6657930311163	84.9038983827373	7.10979754127753	36.4561206410033	0	0	0	0	0	0	43.5156729099649	33.3310633674157	22.6657930311163	66.2198785363186	36.4561206410033	0	0	0	88.13	29.9336545039709	14.3836115522155	0	41.9796571416848	18.4147477759213	18.4147477759213	12.9997573065245	13.1858176481114	6.92373719969062	27.0053457665782	18.9474518152002	23.5676825326983	0	37.6381880991623	0	0.207837809529243	-1.03941949015858	0	4.04063234792348	15.4593755658135	1.62570313503169	0.666666666666667	34	0	7	2	1	3	0	0	0	7	0	7	9	1	1	2	3	4.6605	126.313	5.33724216831843
CHEMBL2419871	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=CC(=O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O	12.9464874653565	-1.10921616486101	12.9464874653565	0.067058033089778	0.433089554171128	446.54	412.268	446.230453428	176	0	0.304692158680831	-0.43468141066593	0.43468141066593	0.304692158680831	1.28125	1.9375	2.5	16.7841467029257	9.44733201090154	2.71216231930563	-2.59912268954491	2.66857677780746	-2.62685558707017	5.92386568305308	-0.25467273376804	2.19098608781362	858.351733173524	23.8445705037617	19.6418306046937	19.6418306046937	14.9983273351539	11.0800135233726	11.0800135233726	9.5038028839574	9.5038028839574	7.81575521366503	7.81575521366503	6.03073968342458	6.03073968342458	-2.25	8187751.00379707	24.3935612871226	8.94494457210677	3.85715196251017	189.350306434367	14.2105888614001	0	5.78324494636494	12.5800534586704	0	11.9386105759037	19.1204745060155	0	0	0	38.6544704034814	42.5892875373315	32.9511980936541	11.5189568571451	33.3310633674157	17.7218555222686	0	0	22.6657930311163	72.0622551368853	7.10979754127753	36.4561206410033	0	0	0	0	0	0	43.5156729099649	33.3310633674157	22.6657930311163	53.3782352904665	36.4561206410033	0	0	0	88.13	29.9336545039709	14.3836115522155	0	35.5588355187588	11.9939261529953	18.4147477759213	19.9234945062151	13.1858176481114	0	27.0053457665782	18.9474518152002	23.1134827185134	0	36.8106736554831	0	0.192399470443978	-1.17570047039834	0	3.15214267212599	14.7924716583064	1.61453029552552	0.64	32	0	7	2	1	3	0	0	0	7	0	7	7	1	1	2	3	3.8803	117.079	5.18708664335714
CHEMBL2419875	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@H]3OC(C)=O	12.8771678725949	-1.09453963529856	12.8771678725949	0.193559145880575	0.162482932086505	532.674	488.322	532.303618368	212	0	0.308727472460026	-0.457896487090054	0.457896487090054	0.308727472460026	1.18421052631579	1.84210526315789	2.39473684210526	16.7843807316195	9.44569555404775	2.71447524585683	-2.60842420129579	2.67510563975413	-2.63192060802376	5.72103157778001	-0.257537107261099	2.22438766564889	984.737273785111	28.4134846045141	23.9118862147234	23.9118862147234	17.840862590255	13.600573503044	13.600573503044	11.3760315309944	11.3760315309944	9.20968779110528	9.20968779110528	6.70401779481755	6.70401779481755	-2.45	133682282.839822	30.0964883927511	11.7420099697992	5.344986092947	226.288562235857	18.9474518152002	6.1039663877483	0	12.5800534586704	0	17.9079158638556	19.1204745060155	0	0	0	52.5019448028626	55.4309307831835	26.530376470728	17.4368629033065	38.0679263212157	17.9079158638556	0	0	28.5836990772777	98.4345175469408	7.10979754127753	36.4561206410033	0	0	0	0	0	0	49.8056996393001	38.0679263212157	28.5836990772777	73.6465313127738	36.4561206410033	0	0	0	97.36	36.0376208917192	14.3836115522155	0	35.2419802835811	24.8355693988473	18.4147477759213	13.8474743993812	13.1858176481114	19.9234945062151	27.0053457665782	23.6843147690002	29.782789969587	0	37.2979396182181	0	0.319140682424638	-1.5651492350843	0	3.856807652807	18.8342033376912	1.64093464102302	0.7	38	0	8	2	1	3	0	0	0	8	0	8	10	1	1	2	3	5.2691	141.407	5.2518119729938
CHEMBL2419869	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=C[C@@H](OC(C)=O)C[C@H]12)[C@@H](OCC)O[C@@H]3OC(C)=O	12.1989726670436	-0.865315833123373	12.1989726670436	0.064378306878308	0.27065532914438	476.61	436.29	476.27740362	190	0	0.304470649009346	-0.458295814060224	0.458295814060224	0.304470649009346	1.23529411764706	1.91176470588235	2.47058823529412	16.7766014325272	9.4457235482023	2.70947562026622	-2.60914947667028	2.674447220831	-2.63144347828993	5.66753220627441	-0.259178918873637	2.21379281303704	847.916664625082	25.2587840661348	21.4262876550699	21.4262876550699	16.0363321376147	12.2067266529266	12.2067266529266	10.0851907475748	10.0851907475748	8.28979581838349	8.28979581838349	6.52361586581598	6.52361586581598	-1.96	22629485.4243405	26.6413869077784	10.3430111644741	4.4989120344061	203.032213792623	23.6843147690002	6.1039663877483	6.29002672933521	6.29002672933521	0	11.9386105759037	9.58907436814364	0	0	0	38.6544704034814	55.9338463599481	33.137258435241	11.5189568571451	33.2733891371439	11.9386105759037	0	0	22.6657930311163	85.0899587243242	13.7166795057905	36.4561206410033	0	0	0	0	0	0	50.4432763158612	33.2733891371439	22.6657930311163	60.3019724901572	36.4561206410033	0	0	0	80.29	30.0683156037674	9.58907436814364	0	29.3240742374197	13.0277035874389	30.4086739289166	13.8474743993812	13.1858176481114	12.9997573065245	27.0053457665782	23.6843147690002	29.9546666596824	0	24.1478740787331	0	0.857942851650915	-0.545179367022802	0	4.44328785735802	17.6136062815852	1.69446830467979	0.703703703703704	34	0	7	2	1	3	0	0	0	7	0	7	9	1	1	2	3	4.71630000000001	127.486	4.33348201944512
CHEMBL2419877	C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=C[C@H](OC(C)=O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O	12.1963685003769	-1.0868937914672	12.1963685003769	0.184654195011339	0.215676317694636	490.593	452.289	490.256668176	194	0	0.304691969441273	-0.458295012158026	0.458295012158026	0.304691969441273	1.11428571428571	1.74285714285714	2.28571428571429	16.7843634936919	9.4457199154551	2.71397882885344	-2.60816462339658	2.67466574459499	-2.63153157826457	5.67769749868165	-0.257454074533121	2.23514946944585	922.142041147745	26.1290275541379	21.6274291643472	21.6274291643472	16.3921741852713	12.1191930276092	12.1191930276092	10.2392817003082	10.2392817003082	8.24475617680108	8.24475617680108	6.48517570655336	6.48517570655336	-2.45	30918932.4472806	27.1427356271768	10.2684015218288	4.82664543403525	207.193735892667	18.9474518152002	6.1039663877483	0	12.5800534586704	0	17.9079158638556	19.1204745060155	0	0	0	38.6544704034814	49.0101091602575	33.4541136704187	11.5189568571451	38.0679263212157	17.9079158638556	0	0	22.6657930311163	85.0899587243242	7.10979754127753	36.4561206410033	0	0	0	0	0	0	49.8056996393001	38.0679263212157	22.6657930311163	60.3019724901572	36.4561206410033	0	0	0	97.36	42.0069261796711	14.3836115522155	0	23.3547689494679	18.4147477759213	18.4147477759213	20.7712115990719	19.2618377549453	0	27.0053457665782	23.6843147690002	29.1814585153136	0	36.1314376883945	0	0.328815050564916	-1.43128133031858	0	3.17808089809488	16.3146867683326	1.6301357429514	0.666666666666667	35	0	8	2	1	3	0	0	0	8	0	8	8	1	1	2	3	4.2429	127.626	5.32790214206428
CHEMBL475879	C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O	12.8935380559095	-1.44613071617536	12.8935380559095	0.136728839633175	0.163256428852016	562.7	516.332	562.314183052	224	0	0.308727472460305	-0.457896486921948	0.457896486921948	0.308727472460305	1.2	1.875	2.45	16.7842399782605	9.43862318749389	2.73184280026011	-2.61563637496446	2.66987956810029	-2.67731876804696	5.72262650762046	-0.273805963136877	2.22955245203234	1033.82341362783	29.9908348737037	24.6825221656356	24.6825221656356	18.7683829451836	14.3838509891977	14.3838509891977	11.8694692733122	11.8694692733122	9.4839839980651	9.4839839980651	6.71463856457044	6.71463856457044	-2.49	338541777.31737	32.029980236254	12.5735777514003	5.65077437218199	237.128426625138	24.4236436510816	6.1039663877483	0	12.5800534586704	0	17.9079158638556	19.1204745060155	0	0	0	59.4256820025533	55.4309307831835	18.9176633526859	23.5408292910548	43.5441181570971	17.9079158638556	0	0	28.5836990772777	110.959305557615	0	36.4561206410033	0	0	0	0	0	0	59.0129232754523	33.3310633674157	28.5836990772777	80.0673529356998	36.4561206410033	0	0	0	128.59	65.4963562289354	24.5966663418969	0	24.7288545799653	31.2563910217733	5.57310453006927	6.92373719969062	19.0757774133584	27.6949487987625	13.157871367197	18.9474518152002	23.4527283776229	0	37.8201504136423	23.345335512151	-0.956789737413419	-2.75696629942662	0	0.064574913954301	18.5309668194696	0	0.709677419354839	40	2	9	2	1	3	0	0	0	9	2	9	11	1	1	2	3	4.366	147.2406	6.22184874961636
CHEMBL2419874	C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C[C@H]3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]23CC[C@H]1C	11.9361287952968	-0.814725424120266	11.9361287952968	0.060206916099773	0.513979016481628	420.546	384.258	420.251188872	168	0	0.304457567013895	-0.435462720767471	0.435462720767471	0.304457567013895	1.23333333333333	1.9	2.5	16.7835799708452	9.43531712018743	2.69616682748679	-2.60498591329205	2.68027143881767	-2.5966682857807	5.66451338963347	-0.237420979480673	2.04509367890058	716.484714319643	22.2672202345721	18.686761181639	18.686761181639	14.0396022290381	11.0239422275051	11.0239422275051	9.75985929888094	9.75985929888094	8.15875397756397	8.15875397756397	6.42011210270839	6.42011210270839	-1.66	3246613.95386933	23.0126013116997	8.46395887046381	3.84306789672773	179.1941337748	19.3171162562409	0	0	12.5800534586704	0	11.9386105759037	9.58907436814364	0	0	0	38.6544704034814	55.7757322992756	25.1803709149394	6.1039663877483	28.9061906243845	11.9386105759037	0	0	28.5836990772777	84.9038983827373	0	24.8069960041001	0	0	0	0	0	0	35.7291578171631	23.7996632295438	28.5836990772777	66.2198785363186	24.8069960041001	0	0	0	82.06	36.0376208917192	14.6956017629844	0	17.2508025617196	18.7595492920134	31.2563910217733	13.8474743993812	6.07602010683388	0	27.0053457665782	14.2105888614001	17.2827976435575	0	23.6768530300107	10.816436287478	0.394776905986096	-0.59010197791493	0	4.25162073649988	15.1676173743828	0	0.75	30	1	6	2	1	3	0	0	0	6	1	6	6	2	1	3	3	4.1271	111.9228	5.08618614761628
CHEMBL4164984	C=CC(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC	11.7638411406548	-0.298548497975356	11.7638411406548	0.298548497975356	0.732963947477209	346.39	328.246	346.142975816	130	0	0.247365680610213	-0.494495660728254	0.494495660728254	0.247365680610213	1.30769230769231	2.15384615384615	2.96153846153846	16.4664668384894	10.1369419953242	2.23085341502443	-2.20380867992838	2.38534447798881	-2.15497511428422	6.03214340601811	-0.111442554626434	1.87087324586314	1015.86385666868	18.0956473593183	14.3982598645043	14.3982598645043	12.7070398980568	8.32607694065963	8.32607694065963	5.99064168115845	5.99064168115845	4.52164963379501	4.52164963379501	3.2939653577826	3.2939653577826	-3.41	1523576.22000148	16.0798111485702	6.47769781291416	2.65154517072949	150.688439503217	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.7780368889833	30.1930273583801	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	6.42082162292601	23.8712522820469	60.9439297676636	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	5.563451491697	55.3804782759666	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	35.3737520134382	11.6394715985309	19.5034846845037	18.1991012053848	38.8963251972729	4.73686295380005	5.39739729785139	0	22.841731352295	3.63541871378181	3.77242401641302	1.05874518956139	11.9704358243571	3.75066943810225	4.34743375258808	1.5590777483833	0.15	26	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	3.4571	102.0687	5.22621355501881
CHEMBL4175383	C=CC(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.0604326939428	-0.299268925035068	12.0604326939428	0.047592727939049	0.657210647827107	402.454	380.278	402.169190564	152	0	0.247365684125052	-0.485667738546885	0.485667738546885	0.247365684125052	1.3	2.2	3.03333333333333	16.5455525689881	10.1331276242562	2.24557816769683	-2.2137343688798	2.39193406439372	-2.18301012109811	6.03244653113809	-0.111450240867469	1.60415042025266	1124.63135526922	20.5014247532541	16.5051787677174	16.5051787677174	14.7246779882618	10.0473777607086	10.0473777607086	7.38996722577776	7.38996722577776	5.48327765955516	5.48327765955516	4.00798370127102	4.00798370127102	-3.45	16022938.7607007	18.5705131776675	7.75887009514021	3.371337331416	173.890979922385	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.7780368889833	30.1930273583801	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	18.9456096336003	29.9752186697952	60.9439297676636	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	11.984273114623	55.3804782759666	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	41.7945736363643	11.6394715985309	6.32732007476454	18.1991012053848	44.9626922657346	9.4737259076001	11.5515197623403	0	23.3039069632802	3.71692050894432	3.77867713545473	1.08450314706538	12.0848662811427	4.5415957648003	5.60467710363877	0	0.260869565217391	30	1	7	0	2	2	2	1	3	6	1	7	5	0	1	1	5	3.6162	115.3687	5.5670307091256
CHEMBL4440896	C=CC(=O)Nc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1	13.5012541293683	-4.50919129630765	13.5012541293683	0.075994700795837	0.373276628575639	516.608	481.328	516.27121102	200	0	0.415985524403375	-0.322204717491515	0.415985524403375	0.322204717491515	1.13513513513514	1.83783783783784	2.48648648648649	19.4131896860762	9.99395461393271	2.32124454363086	-2.40579190270191	2.31082157907301	-2.49757333077384	5.99064871923358	-0.137127224217029	1.84200386764222	1081.09209794882	27.0014247532541	21.3525244015336	21.3525244015336	17.6167420662197	12.6222790869278	12.6222790869278	9.39197863463259	9.39197863463259	6.77298895600274	6.77298895600274	4.72131780755796	4.72131780755796	-3.33	113988742.046654	28.2445829622677	12.7627262077154	7.82451265043524	216.071179086682	20.4333966697136	0	0	5.90717972935151	0	12.2074130297815	4.79453718407182	4.79453718407182	13.1712451430245	0	44.1889627800616	62.091141940846	43.0927234254008	5.563451491697	22.7603195111681	23.3130667910567	0	9.79981946170096	0	64.3354974727373	23.7230900198378	72.3127953215193	0	0	10.6335772080127	29.3405548764634	0	0	46.9113081735116	17.5155921074279	0	50.6576638744793	61.1858923381253	0	0	0	64.68	17.7708645214785	22.7603195111681	0	24.1811632390956	11.7292271038315	56.4689849321494	18.2087542437571	17.0326438677737	12.1327341369232	35.9598970218429	0	39.6225547019573	0	29.5292539358643	5.43624276943749	0.524604592777496	-0.369780445425669	11.6431909782328	0.33723897007551	9.69336116374743	0	0.428571428571429	37	2	6	0	1	1	2	0	2	3	2	9	9	0	1	1	3	6.51700000000001	140.2394	4.59739475808009
CHEMBL3092933	C=CCCCCCOc1ncc(-c2ccccc2OCCCCC=C)n1C	6.01414742162661	0.647691423919328	6.01414742162661	0.647691423919328	0.305380989938102	368.521	336.265	368.246378264	146	0	0.295966483597162	-0.49288712666053	0.49288712666053	0.295966483597162	0.925925925925926	1.59259259259259	2.37037037037037	16.4946325803074	10.1274613758474	2.13261365445169	-2.12299486082643	2.31269002431394	-2.03959888777777	5.67181200040287	0.273734512011785	1.94462254065377	706.153952840638	19.3217801884925	16.530550249307	16.530550249307	13.2743869076792	9.86085000379043	9.86085000379043	6.60058081490647	6.60058081490647	4.4524712938204	4.4524712938204	2.88486820905044	2.88486820905044	-2.49	1499415.06962147	20.8174558504739	11.9979435089897	6.62840389026581	163.084351210315	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	24.284774350591	57.0784854974053	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	44.9457513604821	13.2137639290258	55.7722234263243	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	44.9457513604821	55.7722234263243	0	11.2573794865455	0	36.28	0	0	0	0	19.2242287686127	61.9526426803114	0	0	48.1627566211342	24.2082169566058	9.4737259076001	13.8641508561045	0	4.44592335043904	0	2.03740978399573	0.884331616741741	8.74269897918319	13.3163887411111	8.89338044110509	1.98238289798625	0.434782608695652	27	0	4	0	0	0	1	1	2	4	0	4	14	0	0	0	2	5.94740000000001	112.347	4.15490195998574
CHEMBL3093017	C=CCCCCOc1cc(F)ccc1-c1cnc(OCCC=C)n1C	13.6543579254894	-0.324568197521841	13.6543579254894	0.324568197521841	0.428866174578791	344.43	319.23	344.19000626	134	0	0.295977552790976	-0.492776649041544	0.492776649041544	0.295977552790976	1.12	1.92	2.68	19.1421473679894	10.1216269241792	2.14546779345825	-2.12565620491196	2.32189734892107	-2.03628958452633	5.67359827790746	0.289421162568276	2.14790965536229	709.716870615994	18.070703332936	14.709844109567	14.709844109567	12.1682337577966	8.46051584281801	8.46051584281801	5.68424258786696	5.68424258786696	3.77845940724358	3.77845940724358	2.41052982807141	2.41052982807141	-2.56	483339.793985262	18.7740167037473	9.66712351995524	5.20886965179861	148.155060270051	9.4737259076001	11.5667326743298	0	0	6.01046483958684	0	4.56709964779136	9.37439356862203	0	13.157871367197	12.1520402136678	37.8160206286273	18.6774905428358	25.1045354954874	13.8641409552749	0	0	9.55107816873857	7.04767198267719	25.683286491704	13.2137639290258	55.5230771989086	0	23.0173561594162	9.4737259076001	4.39041504767482	11.7599766728707	0	22.7648420977644	7.04767198267719	5.8172208410459	25.683286491704	49.7058563578627	0	11.2573794865455	0	36.28	0	4.39041504767482	0	5.8172208410459	24.9737406018966	36.9406659782495	12.1327341369232	18.3392307469086	17.6907917373024	18.1418498881442	9.4737259076001	26.9255488949752	0	4.29431675872829	0	1.60498700869237	0.188621234115012	5.0519856257726	8.98122621967805	8.42276193062605	1.86388566074578	0.35	25	0	4	0	0	0	1	1	2	4	0	5	11	0	0	0	2	4.9162	98.4540000000001	4.19382002601611
CHEMBL3093016	C=CCCCCOc1cc2ccccc2cc1-c1cnc(OCCC=C)n1C	6.17954732336767	0.56763319560009	6.17954732336767	0.56763319560009	0.307286357980302	376.5	348.276	376.215078136	146	0	0.295977555389358	-0.49286359448951	0.49286359448951	0.295977555389358	0.964285714285714	1.71428571428571	2.46428571428571	16.4946122318691	10.0378159122249	2.15116207132192	-2.14086880343609	2.35310363961808	-2.035462083978	5.89746230942521	0.28945856276755	1.90288511431219	942.928186228811	19.7693739456852	16.5639304441267	16.5639304441267	13.740713402868	9.76555054216969	9.76555054216969	6.73927938024441	6.73927938024441	4.68270556948378	4.68270556948378	3.12232120546054	3.12232120546054	-3.01	3039873.51694854	19.7433562922664	9.78913904336213	4.63206399771402	166.67118939886	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	36.4175084875142	48.5884690575569	12.6111234743742	25.1045354954874	9.4737259076001	10.7724484289296	0	9.55107816873857	7.04767198267719	25.683286491704	13.2137639290258	67.9049575632475	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	25.683286491704	67.9049575632475	0	22.029827915475	0	36.28	0	0	0	0	19.2242287686127	48.0764020259982	5.3862242144648	0	36.030022484211	48.4736852304523	9.4737259076001	13.9120850076566	0	4.4457048602652	2.3368513373618	1.99670280612245	0.87309683904426	13.2003617028388	9.51956300000797	8.74873952669782	1.96689492000504	0.291666666666667	28	0	4	0	0	0	2	1	3	4	0	4	11	0	0	0	3	5.93030000000001	116.002	4.85387196432176
CHEMBL3093014	C=CCCCCOc1cc2ccccc2cc1-c1cnc(OCCCCC=C)n1C	6.21031926413087	0.633050613891613	6.21031926413087	0.633050613891613	0.234542784358304	404.554	372.298	404.246378264	158	0	0.29596648773476	-0.49286359448951	0.49286359448951	0.29596648773476	0.9	1.53333333333333	2.2	16.4946411079613	10.037813739799	2.15223755585942	-2.14163872039482	2.35346848526731	-2.04078684567899	5.89747651555287	0.275143307521651	1.81280836591718	974.324090765281	21.1835875080583	17.9781440064998	17.9781440064998	14.740713402868	10.7655505421697	10.7655505421697	7.44638616143096	7.44638616143096	5.16331615181536	5.16331615181536	3.44296829788781	3.44296829788781	-3.01	8097036.02312593	21.6929698599546	11.2460550389364	5.53167591513489	179.401073627654	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	36.4175084875142	61.4301123034089	12.6111234743742	25.1045354954874	9.4737259076001	10.7724484289296	0	9.55107816873857	7.04767198267719	38.5249297375561	13.2137639290258	67.9049575632475	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	38.5249297375561	67.9049575632475	0	22.029827915475	0	36.28	0	0	0	0	19.2242287686127	55.5318210573854	10.7724484289296	0	29.9636554157494	54.5400522989139	9.4737259076001	14.1181331514936	0	4.50583099405204	2.34981746080619	2.02487422952295	0.882255598354534	13.292059527804	11.9518779640722	8.88461457225679	1.99053650163769	0.346153846153846	30	0	4	0	0	0	2	1	3	4	0	4	13	0	0	0	3	6.71050000000001	125.236	4.42021640338319
CHEMBL3093021	C=CCCCCOc1ccc(C)cc1-c1cnc(OCCC=C)n1C	6.02643507846971	0.5776502006676	6.02643507846971	0.5776502006676	0.422350358228424	340.467	312.243	340.215078136	134	0	0.295977553947612	-0.492886775221589	0.492886775221589	0.295977553947612	1.08	1.88	2.64	16.4946046498439	10.081210588907	2.14049906076162	-2.13241309309024	2.3244005221529	-2.03580840995989	5.68263791630711	0.289444959225947	2.15383414598419	703.916766635387	18.070703332936	15.3318796365578	15.3318796365578	12.1682337577966	8.7715336063134	8.7715336063134	6.04337496682059	6.04337496682059	3.96986635677425	3.96986635677425	2.55318611095901	2.55318611095901	-2.49	486349.02550731	18.8430437955848	9.72047115458058	5.24494441302309	150.354466981522	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	23.7818587738264	44.7397578283179	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	32.6070236913947	13.2137639290258	55.2693078495597	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	6.92373719969062	31.246737983401	49.7058563578627	0	11.2573794865455	0	36.28	0	0	0	0	19.2242287686127	42.6901778115334	5.563451491697	0	36.030022484211	37.198321224758	9.4737259076001	13.692468133129	0	4.39530646016442	0	3.20835098802045	0.879485727933149	6.83636807243048	9.54904656304853	10.8122151896907	1.9600921989166	0.380952380952381	25	0	4	0	0	0	1	1	2	4	0	4	11	0	0	0	2	5.08552000000001	103.233	4.22914798835786
CHEMBL3093018	C=CCCCCOc1ccc(F)cc1-c1cnc(OCCC=C)n1C	13.7698813831471	-0.315432316968211	13.7698813831471	0.315432316968211	0.428866174578791	344.43	319.23	344.19000626	134	0	0.295977565630203	-0.49288347713472	0.49288347713472	0.295977565630203	1.12	1.92	2.68	19.1421457948551	10.1204355407693	2.14776403404308	-2.12568620920363	2.32243746943181	-2.03646850420443	5.67423071393405	0.289424742618665	2.15383414598419	709.716870615994	18.070703332936	14.709844109567	14.709844109567	12.1682337577966	8.46051584281801	8.46051584281801	5.68424258786696	5.68424258786696	3.77641067420404	3.77641067420404	2.4115667223047	2.4115667223047	-2.56	486349.02550731	18.7740167037473	9.66712351995524	5.20886965179861	148.155060270051	9.4737259076001	11.5667326743298	0	0	6.01046483958684	0	4.56709964779136	9.37439356862203	0	13.157871367197	12.1520402136678	43.8823876970889	12.6111234743742	25.1045354954874	13.8641409552749	0	0	9.55107816873857	7.04767198267719	25.683286491704	13.2137639290258	55.5230771989086	0	23.0173561594162	9.4737259076001	4.39041504767482	11.7599766728707	0	22.7648420977644	7.04767198267719	5.8172208410459	25.683286491704	49.7058563578627	0	11.2573794865455	0	36.28	0	4.39041504767482	0	5.8172208410459	30.5371920935936	31.3772144865525	12.1327341369232	22.9063303946999	13.1236920895111	18.1418498881442	9.4737259076001	27.0352661829428	0	4.27285748057258	0	1.40878330498866	0.324053410964937	5.00558575950531	8.99538226858878	8.45376170644552	1.83764321932477	0.35	25	0	4	0	0	0	1	1	2	4	0	5	11	0	0	0	2	4.9162	98.454	4.2839966563652
CHEMBL3093019	C=CCCCCOc1ccc(OC)cc1-c1cnc(OCCC=C)n1C	6.015380656701	0.554131682149081	6.015380656701	0.554131682149081	0.405256145657814	356.466	328.242	356.209992756	140	0	0.295977569903345	-0.496739673772534	0.496739673772534	0.295977569903345	1.07692307692308	1.88461538461538	2.61538461538462	16.4951092577019	10.1150855273283	2.15013723419004	-2.13716493573645	2.34591708291338	-2.03628976542081	5.69294648950153	0.289415374971625	2.19821998180334	722.041423654161	18.7778101141225	15.7401279270216	15.7401279270216	12.7062385602574	8.88390604200919	8.88390604200919	5.90585110325841	5.90585110325841	4.02153133004855	4.02153133004855	2.54542841314199	2.54542841314199	-2.69	846011.033446252	19.6323142187984	10.3347585447184	5.15101609120476	155.468012211029	14.2105888614001	11.4990236665678	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	12.1520402136678	43.8823876970889	12.6111234743742	32.2143330367649	14.2105888614001	0	0	9.55107816873857	7.04767198267719	25.683286491704	20.3235614703034	49.7058563578627	0	28.7668679927001	14.2105888614001	0	17.5094885061546	0	29.8746396390419	7.04767198267719	0	25.683286491704	49.7058563578627	0	11.2573794865455	0	45.51	0	0	0	0	19.2242287686127	48.4396896448173	0	13.3066411128906	41.9659130495211	18.1418498881442	14.2105888614001	19.0112462311834	0	4.38031921526645	0	1.84744071239607	1.58275711466864	6.37346416086586	9.3911931871175	8.66267581622158	3.58423689561385	0.380952380952381	26	0	5	0	0	0	1	1	2	5	0	5	12	0	0	0	2	4.78570000000001	105.048	4.36653154442041
CHEMBL3092912	C=CCCCCOc1ccccc1-c1cnc(NC(=O)CCCC=C)n1C	12.0494251335254	-0.038098309242824	12.0494251335254	0.038098309242824	0.418476390450224	367.493	338.261	367.225977168	144	0	0.2261893162881	-0.492887133902895	0.492887133902895	0.2261893162881	1.18518518518519	1.92592592592593	2.7037037037037	16.4772987963106	10.1271859080316	2.14027798770328	-2.12379988780731	2.30764028327301	-2.14230259684777	5.89131794844326	-0.115869811294592	2.05570350913847	764.668424838675	19.4849168953091	16.116336686934	16.116336686934	13.1682337577966	9.4257282597889	9.4257282597889	6.38422126831551	6.38422126831551	4.27465331348085	4.27465331348085	2.7470648875013	2.7470648875013	-2.82	1315307.11673846	20.4914036443563	11.0119551960866	6.13186604209336	161.317248150063	9.3039626015914	5.74951183328391	0	11.855519010338	0	0	10.1113257880782	4.98397852094721	0	13.157871367197	24.284774350591	44.2368422515533	19.0319450973002	18.4976535309745	9.53140013787187	11.855519010338	0	9.55107816873857	7.04767198267719	38.5249297375561	11.9236705685193	55.7722234263243	0	17.0068913198294	10.0536515578064	5.94833928098649	5.74951183328391	0	22.065139862603	11.842209166749	0	38.5249297375561	55.7722234263243	0	11.2573794865455	0	56.15	0	4.79453718407182	0	5.90717972935151	18.9760428684254	49.1109994344594	0	6.19684357161308	48.0322801179827	23.4586384921505	4.73686295380005	7.85706598171904	0	16.4158847493966	2.87347757290055	1.86246304282605	1.32056065768544	7.89962718772447	10.6397023310594	8.07313284428744	1.89141896573444	0.363636363636364	27	1	5	0	0	0	1	1	2	4	1	5	12	0	0	0	2	5.117	110.8647	4.95860731484178
CHEMBL3092920	C=CCCCCOc1ccccc1-c1cnc(OC)n1C	5.91979898904006	0.58869078353972	5.91979898904006	0.58869078353972	0.546350448687953	286.375	264.199	286.168127944	112	0	0.295685682233881	-0.492887126660541	0.492887126660541	0.295685682233881	1.28571428571429	2.0952380952381	2.80952380952381	16.4845360251513	10.1275128891598	2.12353099038837	-2.11667068920879	2.30992709048156	-2.00663747911892	5.67165752092304	0.308075481404577	2.12423008037733	590.226085932543	15.0791395013733	12.7105592929981	12.7105592929981	10.2743869076792	7.16392657873176	7.16392657873176	4.81823280663961	4.81823280663961	3.35129810440464	3.35129810440464	2.20944131374238	2.20944131374238	-2.23	79845.9075115586	15.1644194862057	7.5253155590129	3.65545492549792	125.584301556119	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	6.5789356835985	18.2087542437571	31.3951990057012	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	19.262464868778	13.7166795057905	43.1172676358919	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	0	19.262464868778	43.1172676358919	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	36.2693561886074	0	13.3066411128906	41.9562600111489	11.5629142045457	9.4737259076001	13.0504444303207	0	4.24661125986207	0	2.00746501532712	0.876626039304611	8.59602691281849	6.90158651119871	4.43616734403142	3.55173915380355	0.352941176470588	21	0	4	0	0	0	1	1	2	4	0	4	8	0	0	0	2	3.8308	84.739	4.06550154875643
CHEMBL3093020	C=CCCCCOc1ccccc1-c1cnc(OCCC=C)n1C	5.97143507846971	0.578614706840439	5.97143507846971	0.578614706840439	0.440382831238308	326.44	300.232	326.199428072	128	0	0.295977552691061	-0.49288712666053	0.49288712666053	0.295977552691061	1.04166666666667	1.83333333333333	2.625	16.4946016468965	10.1274925935375	2.13090982276317	-2.1213562292544	2.31200471508756	-2.03308013822401	5.67179871133332	0.289448465403298	2.08083005432683	661.408501869944	17.2004598449329	14.4092299057474	14.4092299057474	11.7743869076792	8.36085000379044	8.36085000379044	5.53992064312664	5.53992064312664	3.72186071148882	3.72186071148882	2.38744442132653	2.38744442132653	-2.49	343426.410633892	17.8575033851385	9.60474335095798	4.75090097790327	143.989524867125	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	24.284774350591	37.8160206286273	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	25.683286491704	13.2137639290258	55.7722234263243	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	25.683286491704	55.7722234263243	0	11.2573794865455	0	36.28	0	0	0	0	19.2242287686127	42.6901778115334	0	0	54.2291236895958	18.1418498881442	9.4737259076001	13.5938945787073	0	4.36563903763985	0	2.00007960128496	0.871985727933149	8.63531549475723	9.53279039545804	8.71612889122883	1.95083293965734	0.35	24	0	4	0	0	0	1	1	2	4	0	4	11	0	0	0	2	4.7771	98.4960000000001	4.72124639904717
CHEMBL3093015	C=CCCCCOc1ccccc1-c1cnc(OCCCC=C)n1C	5.98817176350185	0.624859528815608	5.98817176350185	0.624859528815608	0.395046656025713	340.467	312.243	340.215078136	134	0	0.295966667511719	-0.49288712666053	0.49288712666053	0.295966667511719	1	1.72	2.52	16.4946262984325	10.1274858258941	2.1317861571804	-2.12221343351364	2.31231283110987	-2.0371200231284	5.6717989147118	0.27889456662091	2.03891768949398	676.28561489593	17.9075666261194	15.116336686934	15.116336686934	12.2743869076792	8.86085000379044	8.86085000379044	5.89347403371992	5.89347403371992	3.9524712938204	3.9524712938204	2.54502520717376	2.54502520717376	-2.49	562410.95941462	18.8430437955848	10.3904250056928	5.52087497060896	150.354466981522	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	24.284774350591	44.2368422515533	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	32.1041081146301	13.2137639290258	55.7722234263243	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	32.1041081146301	55.7722234263243	0	11.2573794865455	0	36.28	0	0	0	0	19.2242287686127	49.1109994344594	0	0	48.1627566211342	24.2082169566058	9.4737259076001	13.7144422047825	0	4.39993608979404	0	2.01627262324683	0.877139283692765	8.68159031769456	10.7057881694503	8.80718163572806	1.96431634227765	0.380952380952381	25	0	4	0	0	0	1	1	2	4	0	4	12	0	0	0	2	5.16720000000001	103.113	4.55284196865778
CHEMBL3093013	C=CCCCCOc1ccccc1-c1cnc(OCCCCC=C)n1C	6.00220701923291	0.638323247636469	6.00220701923291	0.638323247636469	0.349027352390525	354.494	324.254	354.2307282	140	0	0.295966485036464	-0.49288712666053	0.49288712666053	0.295966485036464	0.961538461538462	1.61538461538462	2.30769230769231	16.4946304920765	10.127476987647	2.13229207873696	-2.1227072867373	2.31252657212039	-2.03885944934911	5.67180473356573	0.27513927975678	1.99269988578491	691.200736476566	18.614673407306	15.8234434681205	15.8234434681205	12.7743869076792	9.36085000379044	9.36085000379044	6.24702742431319	6.24702742431319	4.2024712938204	4.2024712938204	2.7080915137538	2.7080915137538	-2.49	917944.404605406	19.8297389353566	11.1885008832154	5.79639097740026	156.719409095918	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	24.284774350591	50.6576638744793	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	38.5249297375561	13.2137639290258	55.7722234263243	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	38.5249297375561	55.7722234263243	0	11.2573794865455	0	36.28	0	0	0	0	19.2242287686127	55.5318210573854	0	0	48.1627566211342	24.2082169566058	9.4737259076001	13.7999427225443	0	4.4257651714267	0	2.02825102468546	0.881144487243423	8.71598042822228	11.981724180493	8.85938413076156	1.97447452129	0.409090909090909	26	0	4	0	0	0	1	1	2	4	0	4	13	0	0	0	2	5.55730000000001	107.73	5.04575749056068
CHEMBL3092919	C=CCCCCOc1ccccc1-c1cnc(OCCOCC=C)n1C	5.98220701923291	0.444031373507106	5.98220701923291	0.444031373507106	0.394028330659532	356.466	328.242	356.209992756	140	0	0.29605163900464	-0.49288712666053	0.49288712666053	0.29605163900464	1.03846153846154	1.88461538461538	2.69230769230769	16.5319237928382	10.1275001789471	2.13275776686401	-2.12294457776014	2.31165882205464	-2.09243942619381	5.671802206176	0.115280968485086	1.99269988578491	694.314678706069	18.614673407306	15.5245849773978	15.5245849773978	12.7743869076792	8.93820027298006	8.93820027298006	5.82616046566236	5.82616046566236	3.86325859708538	3.86325859708538	2.51244442132653	2.51244442132653	-2.53	917944.404605406	19.7902506960392	11.1563531400467	5.77475384864145	155.468012211029	14.2105888614001	12.3563937977968	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	13.157871367197	24.284774350591	31.3951990057012	12.6111234743742	31.7114174600003	14.2105888614001	0	0	9.55107816873857	7.04767198267719	19.262464868778	26.4275278580517	55.7722234263243	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	35.9786060267902	11.7845349364772	0	19.262464868778	55.7722234263243	0	11.2573794865455	0	45.51	0	0	0	0	32.4379926976385	36.2693561886074	0	12.272863678447	41.9562600111489	18.1418498881442	14.2105888614001	18.9203251988062	0	4.37020961587114	0	1.95618469815485	0.856453129218732	8.55476014457776	8.56809936637779	9.50697631890083	1.93365819475939	0.380952380952381	26	0	5	0	0	0	1	1	2	5	0	5	13	0	0	0	2	4.4036	104.698	4.44369749923271
CHEMBL3092913	C=CCCCCOc1ccccc1-c1cnc(S(=O)(=O)c2ccccc2)n1C	12.9339833242409	-3.69524710774676	12.9339833242409	0.008783376132312	0.389961960850763	396.512	372.32	396.150763628	146	0	0.239601567384645	-0.492887137995717	0.492887137995717	0.239601567384645	1.07142857142857	1.78571428571429	2.53571428571429	32.2279359992817	10.1276864443604	2.24555233668084	-2.12335253129542	2.31745704137137	-2.09352844402211	7.90915104152172	0.308155588553195	1.89443931497998	1040.65364290163	19.9849168953091	15.913807219874	16.7303038008017	13.5528786861462	9.20381936935612	10.6869826169505	6.4305979786861	8.27402444653379	4.46258859508466	6.21534367884239	2.97451720339928	4.35113670322687	-2.86	2704403.87537863	19.8893283821599	8.88592406360911	4.17230966641551	165.788306800067	9.3039626015914	5.74951183328391	0	14.9936896182382	0	0	0	13.4017755052761	0	6.5789356835985	36.4078554491419	43.5279331426245	12.6111234743742	23.3931370064922	13.154659938129	9.8372531364175	0	9.55107816873857	7.04767198267719	29.3143848261165	6.60688196451292	73.4491029782	0	17.0068913198294	4.73686295380005	0	5.74951183328391	0	24.5757571175804	16.8849251190947	0	19.262464868778	83.5010229355384	0	11.2573794865455	0	61.19	9.8372531364175	8.41779698432894	0	10.0519199573385	18.0503217926453	24.825916360475	0	48.1434505443897	30.3414883806803	11.5629142045457	4.73686295380005	33.4151972673899	0	4.43452296573641	0.008783376132312	1.50641668241371	0.715520492147476	15.9375272245842	6.40047843607534	4.31943994583233	-1.98788639031164	0.227272727272727	28	0	5	0	0	0	2	1	3	5	0	6	9	0	0	0	3	4.65500000000001	110.0808	4.48148606012211
CHEMBL3092909	C=CCCCCOc1nc(-c2ccccc2OC)cn1C	5.73575727513228	0.633804799697657	5.73575727513228	0.633804799697657	0.546350448687953	286.375	264.199	286.168127944	112	0	0.296085040067624	-0.496052777484635	0.496052777484635	0.296085040067624	1.28571428571429	2.0952380952381	2.85714285714286	16.4942556294928	10.136318555118	2.11417718639549	-2.04640634539358	2.29513316847184	-2.0154084198431	5.6656175990875	0.274994829013028	2.0615102426903	590.226085932544	15.0791395013733	12.7105592929981	12.7105592929981	10.2575501552736	7.16392657873176	7.16392657873176	4.85282489863679	4.85282489863679	3.25043105039986	3.25043105039986	2.12372659735835	2.12372659735835	-2.23	77840.4411686051	15.1644194862057	7.5253155590129	3.87515156396424	125.58430155612	14.0408255553915	5.74951183328391	0	0	6.01046483958684	0	0	0	4.98397852094721	6.5789356835985	18.2087542437571	31.3951990057012	18.8079670459873	19.4106075006389	9.4737259076001	0	0	9.55107816873857	7.04767198267719	19.262464868778	13.7166795057905	43.1172676358919	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	0	19.262464868778	43.1172676358919	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	36.2693561886074	0	7.10979754127753	48.1531035827619	11.5629142045457	9.4737259076001	13.0086845639545	0	4.547024281935	0	1.82698971306204	0.813086097220747	8.48052584155648	7.00399677758309	4.38538680343688	3.60097258791793	0.352941176470588	21	0	4	0	0	0	1	1	2	4	0	4	8	0	0	0	2	3.8308	84.739	4.06550154875643
CHEMBL3092925	C=CCCCCOc1ncc(-c2cc(C(C)C)ccc2OC)n1C	5.81345119992441	0.461540979831405	5.81345119992441	0.461540979831405	0.482301120765213	328.456	300.232	328.215078136	130	0	0.295966486294686	-0.496053735898889	0.496053735898889	0.295966486294686	1.29166666666667	2.08333333333333	2.75	16.4942940417288	9.98854975998435	2.14905198475127	-2.13494872356084	2.33737993168416	-2.03542787729203	5.68544156219258	0.275242860416455	2.20275225881129	674.273526647313	17.526733258566	15.2105592929981	15.2105592929981	11.5789173603195	8.51798585422879	8.51798585422879	6.23237073285652	6.23237073285652	4.14546090546115	4.14546090546115	2.61599672487889	2.61599672487889	-2.23	278697.435702926	18.1136245173084	8.5742243451551	4.19038369914828	144.679127899309	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	6.5789356835985	25.9898615746767	42.8765565435596	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	39.0278453143207	13.7166795057905	42.6143520591273	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	0	44.5912968060177	37.0509005674303	0	11.2573794865455	0	36.28	0	0	0	0	18.5352528502611	36.2693561886074	5.563451491697	7.10979754127753	29.9540023773771	37.5431227408502	9.4737259076001	13.3279166595705	0	4.42486347316704	0	3.31439105769494	1.30870115112623	6.9472303812779	6.89649812666855	8.77627085584975	3.67079496131174	0.45	24	0	4	0	0	0	1	1	2	4	0	4	9	0	0	0	2	4.95420000000001	98.8280000000001	5.04575749056068
CHEMBL3092922	C=CCCCCOc1ncc(-c2cc(C(F)(F)F)ccc2OC)n1C	12.9984163743904	-4.42649126979052	12.9984163743904	0.313733671447868	0.502198300956502	354.372	333.204	354.155512572	136	0	0.415936777102999	-0.496053647126552	0.496053647126552	0.415936777102999	1.28	2.04	2.68	19.4131807239321	10.0678088161869	2.31349049374577	-2.13408440332339	2.37314820968394	-2.06377727674811	5.68558230834703	-0.137113621335418	2.24975432296549	723.596636574926	18.4493829893763	14.2671024428362	14.2671024428362	11.8795586232018	7.89155689076856	7.89155689076856	5.53077106478138	5.53077106478138	3.78206481293223	3.78206481293223	2.41559239012272	2.41559239012272	-2.44	359579.302484352	18.8923523222866	8.09191054109765	4.55389716066482	144.445849879295	9.4737259076001	5.74951183328391	0	0	6.01046483958684	6.17629851744348	4.56709964779136	4.98397852094721	13.1712451430245	6.5789356835985	6.07602010683388	37.4615660741629	12.6111234743742	31.170902563949	22.6449710506246	0	0	9.55107816873857	7.04767198267719	25.4387633862215	13.7166795057905	42.6143520591273	0	23.0173561594162	9.4737259076001	13.1712451430245	11.7599766728707	0	23.267757674529	13.2239705001207	0	24.825916360475	37.0509005674303	0	11.2573794865455	0	36.28	11.7397500091405	13.1712451430245	0	0	29.6242381239291	31.3951990057012	19.3730081813522	11.6147716304685	6.07602010683388	11.5629142045457	9.4737259076001	51.4213121593479	0	4.16093915343915	0	0.064136428065313	0.341234245368896	3.71619958006852	1.6248995973146	4.14291584787297	3.11169632185595	0.388888888888889	25	0	4	0	0	0	1	1	2	4	0	7	8	0	0	0	2	4.8496	89.7410000000001	4.24412514432751
CHEMBL3092924	C=CCCCCOc1ncc(-c2cc(Cl)ccc2OC)n1C	6.09039374500676	0.593177437641724	6.09039374500676	0.593177437641724	0.531076984037002	320.82	299.652	320.129155592	118	0	0.295966491517378	-0.496052259666204	0.496052259666204	0.295966491517378	1.36363636363636	2.18181818181818	2.90909090909091	35.495691457785	10.1289829329915	2.13762299118683	-2.10590433032993	2.33240961089567	-2.03253252079312	6.3049583937729	0.275243965443206	2.13565942136312	637.584329811848	15.9493829893763	13.0111734968177	13.7671024428362	10.6682337577966	7.26359241775933	7.64155689076856	4.96255475137993	5.39899053185191	3.41678441199008	3.65188151477781	2.21148562469298	2.38358864864585	-1.94	112710.196614244	16.4308483607186	7.89556212149	3.82705734403655	135.887567783001	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	6.5789356835985	17.6769599970664	37.4615660741629	17.6337567881155	25.607451072252	9.4737259076001	11.6009398902325	0	9.55107816873857	7.04767198267719	19.262464868778	13.7166795057905	42.0735338811716	0	23.0173561594162	9.4737259076001	0	11.7599766728707	11.6009398902325	23.267757674529	7.04767198267719	0	19.262464868778	37.0509005674303	5.02263331374133	11.2573794865455	0	36.28	0	0	0	0	17.6399801178411	36.2693561886074	0	19.3730081813522	29.8235258742256	11.5629142045457	21.0746657978326	13.0319313673055	6.09039374500676	4.33692413076342	0.65638282611438	1.79810082417316	0.754567578702229	6.11006264381254	6.75400240258774	4.35466264947427	3.55741627650448	0.352941176470588	22	0	4	0	0	0	1	1	2	4	0	5	8	0	0	0	2	4.48420000000001	89.7490000000001	4.49485002168009
CHEMBL3092921	C=CCCCCOc1ncc(-c2cc(F)c(F)cc2OC)n1C	13.5411579866226	-0.952351374666524	13.5411579866226	0.240215726850377	0.54193740751697	322.355	302.195	322.14928432	124	0	0.29596649807061	-0.495939843717436	0.495939843717436	0.29596649807061	1.26086956521739	2	2.69565217391304	19.1597487390341	10.117505422454	2.16757460005078	-2.10837365999079	2.3289897576767	-2.03610089169627	5.67549442601126	0.275233932430058	2.18619004037584	683.473157713645	16.8196264773794	13.3117877006373	13.3117877006373	11.0789173603195	7.36924132093061	7.36924132093061	5.08454968977676	5.08454968977676	3.49766685931589	3.49766685931589	2.22875167263909	2.22875167263909	-2.37	166505.308498954	16.9913070577777	7.76037497341779	3.88487258529233	133.915372361972	9.4737259076001	5.74951183328391	11.6344416820918	0	6.01046483958684	0	4.56709964779136	13.7648086162968	0	6.5789356835985	6.07602010683388	25.3288319372396	18.6774905428358	25.607451072252	18.2545560029497	0	0	9.55107816873857	7.04767198267719	19.262464868778	13.7166795057905	42.6189751810605	0	23.0173561594162	9.4737259076001	8.78083009534964	11.7599766728707	0	23.267757674529	7.04767198267719	11.6344416820918	19.262464868778	30.9845334989687	0	11.2573794865455	0	36.28	11.6344416820918	8.78083009534964	0	5.74951183328391	23.8747262906452	31.3951990057012	7.10979754127753	17.8116152020816	6.07602010683388	11.5629142045457	9.4737259076001	39.3004761868723	0	4.18623677248677	0	1.00439712046945	-1.64834541429436	2.53923988897599	6.254185849877	4.20540409008344	3.15840550552942	0.352941176470588	23	0	4	0	0	0	1	1	2	4	0	6	8	0	0	0	2	4.109	84.655	4.39794000867204
CHEMBL3091478	C=CCCCCOc1ncc(-c2ccc(Cl)cc2OC)n1C	6.00408259384785	0.602413076341648	6.00408259384785	0.602413076341648	0.531076984037002	320.82	299.652	320.129155592	118	0	0.29596648507808	-0.495998364402414	0.495998364402414	0.29596648507808	1.36363636363636	2.18181818181818	2.90909090909091	35.4956914586135	10.1294191297354	2.13542158390418	-2.10527954597529	2.33092425610472	-2.03236396605224	6.3038846664911	0.275244281400182	2.1194424938637	637.584329811848	15.9493829893763	13.0111734968177	13.7671024428362	10.6682337577966	7.26359241775933	7.64155689076856	4.96255475137993	5.39899053185191	3.41883314502961	3.65393024781735	2.20777876958039	2.36987086129299	-1.94	112591.146747177	16.4308483607186	7.89556212149	3.82705734403655	135.887567783001	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	6.5789356835985	17.6769599970664	37.4615660741629	17.6337567881155	25.607451072252	9.4737259076001	11.6009398902325	0	9.55107816873857	7.04767198267719	19.262464868778	13.7166795057905	42.0735338811716	0	23.0173561594162	9.4737259076001	0	11.7599766728707	11.6009398902325	23.267757674529	7.04767198267719	0	19.262464868778	37.0509005674303	5.02263331374133	11.2573794865455	0	36.28	0	0	0	0	23.389491951125	30.5198443553235	0	19.3730081813522	29.8235258742256	11.5629142045457	21.0746657978326	13.0438558742482	6.00408259384785	4.33978221844293	0.640241217926068	1.85927366367933	0.715771282405933	6.15198562010365	6.77572512001864	4.36015332733038	3.55357352644149	0.352941176470588	22	0	4	0	0	0	1	1	2	4	0	5	8	0	0	0	2	4.48420000000001	89.7490000000001	4.44369749923271
CHEMBL3092923	C=CCCCCOc1ncc(-c2cccc(OC)c2OC)n1C	5.76107851473923	0.600440759637188	5.76107851473923	0.600440759637188	0.520707321320236	316.401	292.209	316.178692628	124	0	0.295966503375053	-0.492844442793599	0.492844442793599	0.295966503375053	1.21739130434783	2.04347826086957	2.73913043478261	16.5093905854599	10.1162477173902	2.16176419738964	-2.12992356826614	2.37915029531641	-2.03467088674635	5.71190470148408	0.275217255155626	2.17312014667198	649.711409463073	16.6564897705629	14.0414573142724	14.0414573142724	11.223075312663	7.69296568109422	7.69296568109422	5.1590310073736	5.1590310073736	3.65820620178457	3.65820620178457	2.41994005530257	2.41994005530257	-2.43	198884.823382371	16.9322882362284	8.26787976623192	3.85835557170081	137.062788900023	14.2105888614001	0	11.4990236665678	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	6.5789356835985	12.1423871752955	31.3951990057012	12.6111234743742	32.7172486135295	14.2105888614001	0	0	9.55107816873857	7.04767198267719	19.262464868778	20.826477047068	37.0509005674303	0	28.7668679927001	14.2105888614001	0	17.5094885061546	0	30.3775552158066	7.04767198267719	0	19.262464868778	37.0509005674303	0	11.2573794865455	0	45.51	0	0	0	0	24.1163704706676	30.5198443553235	0	20.4164386541681	35.8898929426872	11.5629142045457	14.2105888614001	18.53112374673	0	4.36502078609222	0	1.83814712046945	1.38298744185365	6.37965621272158	6.77943616312057	4.36476958936957	5.19219227297628	0.388888888888889	23	0	5	0	0	0	1	1	2	5	0	5	9	0	0	0	2	3.8394	91.2910000000001	4.44369749923271
CHEMBL3092927	C=CCCCCOc1ncc(-c2ccccc2OC)n1C	5.73575727513228	0.633804799697657	5.73575727513228	0.633804799697657	0.546350448687953	286.375	264.199	286.168127944	112	0	0.295966485028017	-0.496054093194521	0.496054093194521	0.295966485028017	1.28571428571429	2.0952380952381	2.85714285714286	16.4942882079002	10.1314323250685	2.12445731379041	-2.09865484135656	2.30582196470096	-2.03194126065419	5.67114515196286	0.275244122418889	2.07675263178249	590.226085932544	15.0791395013733	12.7105592929981	12.7105592929981	10.2743869076792	7.16392657873176	7.16392657873176	4.81823280663961	4.81823280663961	3.36223444927485	3.36223444927485	2.18736332371481	2.18736332371481	-2.23	79891.6061407779	15.1644194862057	7.5253155590129	3.65545492549792	125.58430155612	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	6.5789356835985	18.2087542437571	31.3951990057012	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	19.262464868778	13.7166795057905	43.1172676358919	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	0	19.262464868778	43.1172676358919	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	36.2693561886074	0	7.10979754127753	48.1531035827619	11.5629142045457	9.4737259076001	13.0836278746121	0	4.35034060846561	0	1.99078600935834	0.831512023146673	8.53483990051339	6.8651078886942	4.38538680343688	3.62506555843948	0.352941176470588	21	0	4	0	0	0	1	1	2	4	0	4	8	0	0	0	2	3.8308	84.739	4.61978875828839
CHEMBL3092914	C=CCCOc1ccccc1-c1cnc(S(=O)(=O)c2ccccc2)n1C	12.8694404640874	-3.69279323763992	12.8694404640874	0.000375383177962	0.469043564033334	368.458	348.298	368.1194635	134	0	0.239601567384645	-0.492563924240247	0.492563924240247	0.239601567384645	1.11538461538462	1.80769230769231	2.53846153846154	32.2279358434054	10.1294017508965	2.24528097278799	-2.11857604491599	2.31645063937371	-2.09325093104663	7.90914933940356	0.325894503159308	2.02009712237892	1008.5453775188	18.570703332936	14.4995936575009	15.3160902384286	12.5528786861462	8.20381936935612	9.68698261695051	5.72349119749955	7.56691766534725	3.98197801275308	5.73473309651081	2.65387011097202	4.0304896107996	-2.86	1013678.96111054	17.9468420662903	7.57549971227309	3.41079216088848	153.058422571273	9.3039626015914	5.74951183328391	0	14.9936896182382	0	0	0	13.4017755052761	0	6.5789356835985	36.4078554491419	30.6862898967724	12.6111234743742	23.3931370064922	13.154659938129	9.8372531364175	0	9.55107816873857	7.04767198267719	16.4727415802645	6.60688196451292	73.4491029782	0	17.0068913198294	4.73686295380005	0	5.74951183328391	0	24.5757571175804	16.8849251190947	0	6.42082162292601	83.5010229355384	0	11.2573794865455	0	61.19	9.8372531364175	8.41779698432894	0	10.0519199573385	18.0503217926453	11.984273114623	0	54.2194706512235	24.2654682738464	11.5629142045457	4.73686295380005	33.1249242430749	0	4.3993118730249	-0.000375383177962	1.46739176534811	0.681489879902578	15.8050467543156	4.07946509274268	4.19240669003564	-1.99966091526652	0.15	26	0	5	0	0	0	2	1	3	5	0	6	7	0	0	0	3	3.8748	100.8468	4.3767507096021
CHEMBL3092928	C=CCCOc1ncc(-c2ccccc2OC)n1C	5.59263652683296	0.583053508440413	5.59263652683296	0.583053508440413	0.589935439938143	258.321	240.177	258.136827816	100	0	0.295977552682614	-0.496054093194521	0.496054093194521	0.295977552682614	1.36842105263158	2.15789473684211	2.89473684210526	16.4942596475788	10.1314498740918	2.12294382090251	-2.09536751065344	2.30528366961489	-2.02404413430858	5.67113950365341	0.289689682957733	2.27963690864281	561.023259358402	13.6649259390002	11.296345730625	11.296345730625	9.27438690767924	6.16392657873176	6.16392657873176	4.11112602545306	4.11112602545306	2.88162386694327	2.88162386694327	1.86671623128754	1.86671623128754	-2.23	29710.6919090886	13.2075296296801	6.08883661417288	2.7844965945225	112.854417327326	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	6.5789356835985	18.2087542437571	18.5535557598492	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	6.42082162292601	13.7166795057905	43.1172676358919	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	0	6.42082162292601	43.1172676358919	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	23.4277129427554	0	13.3066411128906	41.9562600111489	11.5629142045457	9.4737259076001	12.8775797307751	0	4.29021447467876	0	1.96261458595784	0.822353263836399	8.45417496704834	4.41867399428907	4.24907853052965	3.59197711955152	0.266666666666667	19	0	4	0	0	0	1	1	2	4	0	4	6	0	0	0	2	3.0506	75.5050000000001	4.60205999132796
CHEMBL3746653	C=CCN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC	13.0842817986127	-0.541703018815421	13.0842817986127	0.005963531369306	0.413667068014778	468.682	424.33	468.335193268	188	0	0.270002977138904	-0.490601251522218	0.490601251522218	0.270002977138904	1.17647058823529	1.82352941176471	2.32352941176471	16.4898634259708	9.72433764233845	2.35142803026895	-2.34676880476312	2.41045047723405	-2.32755802707933	5.92613426389037	0.021606533956503	2.46453754974438	979.747307444452	25.6814337969452	22.4422299388743	22.4422299388743	15.960109957781	12.4461764405575	12.4461764405575	10.2847405679053	10.2847405679053	7.08697632683522	7.08697632683522	4.58108008430679	4.58108008430679	-2.53	19888006.9311899	27.7125872917305	11.263845541956	5.57276062158575	205.981061126472	19.3103997272826	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	6.5789356835985	52.8274402422102	61.4301123034089	31.2461032587476	6.1039663877483	14.6379275327126	5.90717972935151	0	9.46700937864183	5.41499046939678	79.371516906744	20.1993103531027	65.5015501058313	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	46.783993243685	11.9597468753094	12.3387276690874	81.6933626011585	42.9867911327404	0	0	0	54.7	6.1039663877483	9.90106457891253	0	23.344042632658	12.238684400761	36.393290971594	5.563451491697	10.9759298376844	39.9516177186723	57.0400853355372	4.73686295380005	8.14314743104013	0	14.7788613926486	10.3598418235057	3.67331803825483	0.798507037932786	10.4251025203853	3.01916840473538	19.8275861713896	1.80780051344112	0.551724137931034	34	1	5	0	0	0	1	1	2	4	1	5	11	0	0	0	2	5.96632000000001	140.7613	4.58670023591875
CHEMBL4093629	C=CCN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC	13.1039227311692	-0.658866434221071	13.1039227311692	0.012178064190982	0.312718259901453	482.709	436.341	482.350843332	194	0	0.270002977138904	-0.493207274084327	0.493207274084327	0.270002977138904	1.08571428571429	1.74285714285714	2.25714285714286	16.478414920767	9.72435107651391	2.35091891885651	-2.34623428046357	2.41038697125525	-2.32469676664342	5.92613821083932	0.011599578458254	2.40674079938	983.482982429785	26.2254038713152	22.9862000132443	22.9862000132443	16.6607099976856	13.1895346576546	13.1895346576546	9.62182329695734	9.62182329695734	7.83181199131906	7.83181199131906	5.11688857098028	5.11688857098028	-2.53	41377899.1424909	28.7054493573659	12.4364266262934	6.00392964269218	212.346003240869	19.3103997272826	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	6.5789356835985	45.9037030425196	68.8567650798641	37.6669248816736	12.2079327754966	14.6379275327126	5.90717972935151	0	9.46700937864183	0	91.2073289990668	20.1993103531027	65.5015501058313	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	46.2810776669204	11.9597468753094	6.92373719969062	94.0320902702459	42.9867911327404	0	0	0	54.7	5.60105081098369	9.90106457891253	0	11.3221701987483	25.2663879882	43.5410062225975	11.2573794865455	10.9759298376844	26.9615134505201	63.1064524039988	4.73686295380005	8.25477009709461	0	14.8045909618431	10.5570807270191	3.33848445784825	0.870699461910924	10.5477852611562	5.66384008792907	18.1497397441159	1.81300920108285	0.566666666666667	35	1	5	0	0	0	1	1	2	4	1	5	14	0	0	0	2	6.50052000000001	145.4483	4.89380910273659
CHEMBL3785132	C=CCN(CC=C)CC(=O)N1N=C(C)CC1c1cc(Br)ccc1O	12.7461261101663	-0.287673847316705	12.7461261101663	0.111180083144369	0.723330026955071	392.297	370.121	391.089539044	128	0	0.256937345383825	-0.507589755864154	0.507589755864154	0.256937345383825	1.45833333333333	2.125	2.75	79.9187311865565	10.0098068398489	2.32713932774383	-2.25794457795641	2.36669715309884	-2.38035937398178	9.10300392504471	-0.133563637322636	2.219246687047	662.227761120153	17.6898699653825	13.78180944773	15.3678059868447	11.4559274580313	7.74586620259742	8.53886447215477	5.76807462141798	6.68375015020967	3.79999465291716	4.29324629163421	2.75679201994698	3.13558421756506	-1.92	230784.965101471	18.4191113420579	8.25903495625028	4.33171205115248	150.634100578741	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	13.157871367197	28.0819841116171	25.1228384050754	35.2581904450513	12.5865972350605	9.90106457891253	27.5488086300716	0	9.90882225480501	5.10140752573972	19.3863996517646	19.6342692177377	53.545183793779	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	46.2684835995056	4.79453718407182	0	24.9498511434616	53.0831398278217	0	0	0	56.14	0	9.90106457891253	0	24.2432887976959	25.0737859264481	10.1844045186031	5.00891252395453	24.284774350591	17.8900139990027	34.1892227908861	0	0.853882686811078	3.41450423862153	14.6799890164399	16.053019316542	1.55929007096666	0.055430261610817	4.93520946881201	4.12347831628315	10.7418632905795	0	0.333333333333333	24	1	5	0	1	1	1	0	1	4	1	6	7	0	0	0	2	3.478	99.9538	5.51004152057516
CHEMBL2336668	C=CCN1CCN(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1	13.1404053098931	-0.116630186189307	13.1404053098931	0.10500871210155	0.546279462214704	386.455	364.279	386.174275944	146	0	0.196191990099427	-0.34025870835666	0.34025870835666	0.196191990099427	0.931034482758621	1.62068965517241	2.3448275862069	16.1442936580289	9.8332219916604	2.31526807080163	-2.33016660906249	2.31339167850678	-2.45388323954563	6.31097432639772	0.097997272678789	1.45771094793827	1138.98538898881	19.9574546788841	16.1493367200608	16.1493367200608	14.1521983431904	9.91091232529843	9.91091232529843	7.63500950841381	7.63500950841381	5.82163505460358	5.82163505460358	4.3121948204675	4.3121948204675	-3.09	7877442.65856392	17.9714054355198	7.06068391068487	3.00968665518864	168.389837604475	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	19.3888938298446	4.98397852094721	0	6.5789356835985	30.3414883806803	12.1327341369232	49.4141365046539	23.1416093328421	9.58907436814364	22.5998913279624	0	19.7677765035954	0	6.54475640591258	32.7237820295629	77.13136866599	0	0	0	0	0	0	64.0580484258881	6.54475640591258	0	37.6672848329315	49.053158201202	0	11.0334014352325	0	69.3	0	9.58907436814364	0	11.5664898927299	34.3152630903168	44.0648872451791	0	30.331835342308	12.1423871752955	21.3627336662467	4.98397852094721	0	0	38.7961101925261	0	3.22582128839847	0.602137294284939	10.571870677877	1.93899446422985	9.36506608268365	0	0.260869565217391	29	1	6	1	1	2	2	1	3	5	1	6	4	0	1	1	5	2.6419	111.3147	4.89279003035213
CHEMBL4543831	C=CCNC(=O)COc1cc2c(cc1OCC)Cc1c(Nc3cccc(OCC)c3)nn(C)c1-2	12.0165609937768	-0.217742088758763	12.0165609937768	0.103251916891923	0.324824354703385	462.55	432.31	462.22670544	178	0	0.257688564771428	-0.493809276195945	0.493809276195945	0.257688564771428	1.14705882352941	1.94117647058824	2.70588235294118	16.5215945962815	10.0858301343573	2.28721420090825	-2.14290664947698	2.4514060587599	-2.28424846668976	5.82435424634654	-0.122399972761504	1.61386112963988	1201.75156402084	24.0787750224437	19.811512924302	19.811512924302	16.5327384007523	11.3979406248112	11.3979406248112	7.83252526377463	7.83252526377463	5.44716165238538	5.44716165238538	4.0602345677791	4.0602345677791	-3.94	58119805.54357	23.2260040645453	10.3315884397833	4.85417169272867	199.073636217016	24.8441660694128	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	6.5789356835985	12.1423871752955	43.6763941649247	42.8939063380549	18.9076919238743	19.005126045472	17.4124287818701	0	15.0972733474526	7.04767198267719	20.2682960223073	31.6821909034577	60.180061184596	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	42.0530667722491	18.263030789675	0	24.9743773827752	49.053158201202	0	11.2573794865455	0	86.64	0	4.79453718407182	0	12.5140616938644	37.6783656244322	39.6390433557419	0	6.07602010683388	61.9751517279733	17.2125128916112	19.3092706697012	19.1439228550975	0	12.0165609937768	10.8702971200294	5.17090156683796	2.5415216044482	11.7689730015706	2.34099026500625	8.88746305363162	1.92603620626834	0.307692307692308	34	2	8	1	0	1	2	1	3	7	2	8	11	0	0	0	4	4.2133	132.2144	5.71219827006977
CHEMBL1957338	C=CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(O)C[C@@]3(CC[C@H]12)OC(=O)C4=C	12.9876175377686	-1.14296512557809	12.9876175377686	0.126257676681784	0.45330178201713	388.504	356.248	388.224974124	154	0	0.3364076318698	-0.461045462705298	0.461045462705298	0.3364076318698	1.25	1.96428571428571	2.67857142857143	16.5616475185047	9.41513553364045	2.68442895681405	-2.65699718453767	2.67615230890564	-2.67702759760485	5.91244238111735	-0.247816788190761	1.69215120841061	743.274714841837	20.3720327201867	17.0904321579763	17.0904321579763	13.112408625666	10.5454700928921	10.5454700928921	9.98770652016975	9.98770652016975	8.60495355651112	8.60495355651112	7.30865568380629	7.30865568380629	-1.62	1517748.9638277	19.6858623394955	6.18666854659995	2.47495496101827	166.709815277367	14.5802533024408	12.2079327754966	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	32.5784502966475	56.7815634528049	12.3387276690874	16.5891458104497	24.1693276705844	11.9386105759037	0	0	22.6657930311163	76.4161490047567	6.60688196451292	24.8069960041001	0	0	0	0	0	0	34.8541215572247	19.0628002757437	22.6657930311163	65.2140473827894	24.8069960041001	0	0	0	72.83	22.586397379316	14.6956017629844	0	35.4000943442536	19.262464868778	32.1041081146301	0	6.07602010683388	6.92373719969062	20.0816085668876	9.4737259076001	11.5026377043905	0	25.5031586775758	11.0584452126232	-2.24301367911433	-0.273437415733817	0	7.62165785091257	11.9972183160127	0	0.739130434782609	28	1	5	3	1	4	0	0	0	5	1	5	3	3	1	4	4	3.7051	104.1988	4.24933735386594
CHEMBL1922247	C=CCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OCC=C)[C@@H]23)OCO5	6.29127645502646	-0.087478741496599	6.29127645502646	0.072480158730159	0.722551679507829	367.445	342.245	367.17835828	142	0	0.230800637982393	-0.453584521816122	0.453584521816122	0.230800637982393	1.11111111111111	1.88888888888889	2.7037037037037	16.6968781490198	9.72670271792511	2.49922487684118	-2.46352695893716	2.502589683411	-2.51198524462881	5.53116059421384	-0.067237620250138	1.59919425426967	801.747670673934	18.3801044096945	15.4332134295544	15.4332134295544	13.2963562955338	9.61916698995401	9.61916698995401	7.51020952504409	7.51020952504409	6.03725555477543	6.03725555477543	5.01375897281792	5.01375897281792	-2.08	3535923.6607885	17.0480147074297	6.82136008039405	2.72700072016215	159.392357827404	18.9474518152002	6.1039663877483	11.4990236665678	6.79294230609983	0	0	4.89990973085048	0	0	13.157871367197	23.8011648505709	29.6804587432432	25.0492596871345	19.3177303167741	18.9474518152002	0	0	4.89990973085048	0	37.1332576796445	26.5514626410382	60.2186733380851	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	49.7011459765333	16.0184823135127	0	23.4656306524814	49.0917703546911	0	0	0	40.16	0	0	0	18.125838821658	26.0485470642736	31.009358101319	16.7000075134633	12.1520402136678	0	36.2665353418046	18.9474518152002	23.6953059038124	0	2.56451042454019	0	4.07261222390191	1.8924398946779	4.68119748362308	6.81520510866065	10.9453956274506	0	0.454545454545454	27	0	5	1	3	4	1	0	1	5	0	5	6	0	1	1	5	3.1692	102.078	6
CHEMBL4073668	C=CCOc1c(C(C)C)ccc2c1C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3	13.257343159486	-0.198650947650767	13.257343159486	0.032272507768539	0.582202426056509	366.457	340.249	366.183109312	142	0	0.333916056693917	-0.488477301318611	0.488477301318611	0.333916056693917	1.37037037037037	2.14814814814815	2.85185185185185	16.5377128283414	9.56103266493572	2.51009881320802	-2.45905215578338	2.54829880411834	-2.42962322930062	6.03207701745843	-0.135632845523835	1.88755838989973	876.60969680751	19.3445705037617	16.2623851949229	16.2623851949229	12.8800645081055	9.71421482856869	9.71421482856869	8.33813200415629	8.33813200415629	6.51617000338852	6.51617000338852	5.0278342564549	5.0278342564549	-2.36	1555530.8304448	18.0243482777325	6.3625445083976	2.56935929957544	159.788854198384	9.4737259076001	18.9632757623097	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	45.5589015264275	35.4595568054767	23.3268226685534	5.563451491697	19.0628002757437	11.7525502343168	0	0	5.91790604616139	51.3665729834081	13.2137639290258	52.6242534625851	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	24.9663141633426	14.9463906072687	5.91790604616139	67.4364741731741	35.9338989874941	0	0	0	52.6	0	9.58907436814364	0	29.0033527960364	31.8049190081618	34.2573851581555	0	6.07602010683388	0	39.4828814195936	9.4737259076001	11.2995907450701	0	25.2693713556822	0	4.49805454099939	0.905567266494395	4.21003062799194	3.66949303685866	10.8978924269033	0	0.478260869565217	27	0	4	2	1	3	1	0	1	4	0	4	4	0	0	0	4	4.4823	103.2315	4.00726979604586
CHEMBL3330439	C=CCOc1c(Cl)cc(Cl)cc1C(=O)c1cccnc1	12.4716087175611	-0.248553476946334	12.4716087175611	0.244714348702444	0.614097289353321	308.164	297.076	307.016683952	102	0	0.197909279002558	-0.487202610063844	0.487202610063844	0.197909279002558	1.4	2.2	2.85	35.4968354218804	10.0393665048118	2.18384728127635	-2.11609725777492	2.33401157589915	-2.06369221214532	6.3635862828242	0.103038882834073	2.48688510128139	641.821815019218	14.5351694270032	10.4753045691466	11.9871624611835	9.6302289553358	5.8064997327255	6.56242867874395	3.93480051531432	4.77843642252691	2.52225061625358	3.02122024484092	1.67055141421095	2.21852063473543	-1.84	35015.8387012119	14.5666404870969	6.54823892489409	3.1827610528221	126.359910515224	4.73686295380005	12.3563937977968	5.78324494636494	0	0	0	9.77851570501903	0	0	0	35.8568355708974	24.2654682738464	22.9797719486645	10.5860848054383	9.53140013787187	28.98512472683	0	4.98397852094721	0	0	6.60688196451292	70.4862808183816	0	5.74951183328391	4.73686295380005	0	5.74951183328391	23.201879780465	17.3741054318251	0	0	15.9214401674658	49.314111207505	10.0452666274827	0	0	39.19	0	4.79453718407182	0	17.4127602246192	21.8990481304192	0	18.3295777085363	24.4055978153702	0	11.5629142045457	27.9387427342651	5.46482481418493	12.0500302868061	16.3957531021668	0.652577475434619	0.742255920886874	0.047575900730663	6.41054571365583	4.64736404528056	3.81129496307587	0	0.066666666666667	20	0	3	0	0	0	1	1	2	3	0	5	5	0	0	0	2	4.1842	79.8235	4.01772876696043
CHEMBL3330400	C=CCOc1ccc(Br)cc1C(=O)c1cccnc1	12.4158371126228	-0.117164588057445	12.4158371126228	0.117164588057445	0.623997319784081	318.17	306.074	317.005140724	96	0	0.197838914950669	-0.488775365646676	0.488775365646676	0.197838914950669	1.42105263157895	2.26315789473684	2.94736842105263	79.9187311071158	10.0416429592502	2.1482810707845	-2.09492113833686	2.2527024843274	-2.0566422217672	9.10300525822904	0.103032764734164	2.39415126553635	596.349498921144	13.6649259390002	10.174690365327	11.7606869044417	9.21954535281284	5.70085082955422	6.49384909911157	3.81098527556173	4.72666080435342	2.46664886391771	2.95990050263475	1.60679294123662	1.96787820169411	-1.94	24506.140980928	13.4907041006415	6.29222492397435	3.29088934488593	119.620925667102	4.73686295380005	12.3563937977968	5.78324494636494	0	0	0	9.77851570501903	0	0	0	28.5848996883817	30.331835342308	22.4298581507556	5.563451491697	9.53140013787187	21.7131888443143	0	4.98397852094721	0	0	6.60688196451292	70.980100775193	0	5.74951183328391	4.73686295380005	0	5.74951183328391	15.9299438979493	17.3741054318251	0	0	15.9214401674658	59.853197791799	0	0	0	39.19	0	4.79453718407182	0	5.78324494636494	23.4832967811908	4.47271951583241	0	42.7351755239065	6.06636706846161	27.492858102495	4.73686295380005	6.32850694444444	3.36178024218947	16.3718072483623	0	1.03544264928194	0.421680839002268	8.79801016471403	4.81320107479401	3.95290417054486	0	0.066666666666667	19	0	3	0	0	0	1	1	2	3	0	4	5	0	0	0	2	3.6399	77.5035	4.22914798835786
CHEMBL3330397	C=CCOc1ccc(C)cc1C(=O)c1cccnc1	12.4366704459562	-0.087164588057445	12.4366704459562	0.087164588057445	0.606523529181345	253.301	238.181	253.11027872	96	0	0.197808314902823	-0.488776402851286	0.488776402851286	0.197808314902823	1.42105263157895	2.26315789473684	2.94736842105263	16.4771192947463	10.0177122759765	2.14482325651915	-2.09915198527992	2.22694895276793	-2.06015700788873	6.10167578839434	0.103030203488072	2.39415126553635	590.952857855272	13.6649259390002	10.7967258923178	10.7967258923178	9.21954535281284	6.0118685930496	6.0118685930496	4.17011765451537	4.17011765451537	2.66010454648791	2.66010454648791	1.74841232989093	1.74841232989093	-2.42	24506.140980928	13.0221199496273	5.95655148301381	3.07250098702179	112.118320175857	4.73686295380005	12.3563937977968	5.78324494636494	0	0	0	9.77851570501903	0	0	0	24.284774350591	31.1892054735371	17.9571386349231	5.563451491697	9.53140013787187	5.78324494636494	0	4.98397852094721	0	6.92373719969062	6.60688196451292	72.0708327510576	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.3741054318251	0	6.92373719969062	21.4848916591628	55.3804782759666	0	0	0	39.19	0	4.79453718407182	0	5.78324494636494	23.4832967811908	5.563451491697	0	30.6024413869833	25.1228384050755	11.5629142045457	4.73686295380005	5.52462419690098	0	16.4043593316956	0	2.11536706349206	0.481680839002268	9.03857670382968	4.84948520650225	5.91923999191045	0	0.125	19	0	3	0	0	0	1	1	2	3	0	3	5	0	0	0	2	3.18582	74.5405000000001	4.00877392430751
CHEMBL3288599	C=CCOc1cccc2c1C(=O)C=C(C)C2=O	11.8918822436382	-0.183553476946334	11.8918822436382	0.12161753590325	0.746632049988298	228.247	216.151	228.078644244	86	0	0.190216249350258	-0.488751367828484	0.488751367828484	0.190216249350258	1.35294117647059	2.11764705882353	2.82352941176471	16.4771812694291	9.89495654546341	2.25617257016468	-2.15617458126837	2.28616836187646	-2.16498270879853	6.24829531043874	0.098140521019083	2.53231186875899	538.398345981795	12.4138490834436	9.52570977971281	9.52570977971281	8.14706570774141	5.28891135626425	5.28891135626425	3.79911388086073	3.79911388086073	2.57969740522394	2.57969740522394	1.79026652735965	1.79026652735965	-2.16	7710.91047982387	11.3291082542598	4.37395125152972	1.91378601550466	99.4024922463665	4.73686295380005	12.3563937977968	11.5664898927299	0	0	0	9.58907436814364	0	0	0	24.7876899273556	19.0661243749861	11.1365560217663	5.563451491697	14.3259373219437	11.5664898927299	0	0	0	6.92373719969062	6.60688196451292	53.6300846161143	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	18.1733718572428	0	0	27.6397145512283	42.5031816327204	0	0	0	43.37	0	9.58907436814364	0	11.5664898927299	29.0564013112601	0	6.07602010683388	31.1988585119093	0	6.5789356835985	4.73686295380005	5.38718631897203	0	23.7829045414462	0	1.22674345972957	0.129551209372638	5.0375779478458	2.9454794973545	5.49055702527925	0	0.142857142857143	17	0	3	1	0	1	1	0	1	3	0	3	3	0	0	0	2	2.5767	64.552	4.46597389394387
CHEMBL3288598	C=CCOc1cccc2c1C(=O)C=CC2=O	11.6701889644747	-0.199757180650038	11.6701889644747	0.167913832199546	0.724168514121779	214.22	204.14	214.06299418	80	0	0.189951208883467	-0.488751370912346	0.488751370912346	0.189951208883467	1.1875	1.9375	2.6875	16.4771778332651	9.9394283071886	2.22094903783931	-2.13156856088771	2.2629353585508	-2.13078384684157	6.22669770195577	0.099084643625114	2.50273520346621	497.899212508912	11.5436055954405	8.60306004890244	8.60306004890244	7.73638210521845	4.87224468959759	4.87224468959759	3.34022356988363	3.34022356988363	2.28085638098798	2.28085638098798	1.58409108100035	1.58409108100035	-2.16	5261.47523778888	10.3609203652981	4.14450816199469	1.67270653911484	93.0375501319699	4.73686295380005	12.3563937977968	11.5664898927299	0	0	0	9.58907436814364	0	0	0	24.7876899273556	18.2184072821294	5.563451491697	5.563451491697	14.3259373219437	11.5664898927299	0	0	0	0	6.60688196451292	54.133000192879	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	18.1733718572428	0	0	20.7159773515376	43.006097209485	0	0	0	43.37	0	9.58907436814364	0	11.5664898927299	23.4832967811908	0	12.1520402136678	24.2751213122187	0	6.5789356835985	4.73686295380005	5.34731481481482	0	23.2125341710758	0	0.741585411942555	0.062977135298564	4.99415202191988	4.13664808515999	3.83812169312169	0	0.076923076923077	16	0	3	1	0	1	1	0	1	3	0	3	3	0	0	0	2	2.1866	59.935	4.65169513695184
CHEMBL3330396	C=CCOc1ccccc1C(=O)c1cccnc1	12.2844482237339	-0.094664588057445	12.2844482237339	0.094664588057445	0.594584729346281	239.274	226.17	239.094628656	90	0	0.197798228733156	-0.488776755578058	0.488776755578058	0.197798228733156	1.27777777777778	2.11111111111111	2.83333333333333	16.4771123946333	10.0420859085241	2.13309294870811	-2.08361048402712	2.20697966125739	-2.05259151091355	6.10015389787569	0.103040103742018	2.3273987421451	549.429876593027	12.7946824509971	9.87407616150741	9.87407616150741	8.82569850269549	5.60118499052664	5.60118499052664	3.66666333082142	3.66666333082142	2.41209890120248	2.41209890120248	1.58137202925092	1.58137202925092	-2.42	17305.451347379	12.0479581107646	5.77369958625405	2.63109544813253	105.75337806146	4.73686295380005	12.3563937977968	5.78324494636494	0	0	0	9.77851570501903	0	0	0	24.7876899273556	24.2654682738464	17.9571386349231	5.563451491697	9.53140013787187	5.78324494636494	0	4.98397852094721	0	0	6.60688196451292	72.5737483278222	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.3741054318251	0	0	15.9214401674658	61.4468453444282	0	0	0	39.19	0	4.79453718407182	0	5.78324494636494	23.4832967811908	0	0	42.7351755239065	12.1327341369232	11.5629142045457	4.73686295380005	5.46962419690098	0	16.229709388385	0	1.08287320483749	0.466680839002268	10.6287037824389	4.82821489282122	3.96086036228082	0	0.066666666666667	18	0	3	0	0	0	1	1	2	3	0	3	5	0	0	0	2	2.8774	69.8035	4.25963731050576
CHEMBL481188	C=CC[C@@H](OC(=O)C=C)c1c(C)ccc2ccccc12	11.5431649974805	-0.412792422524564	11.5431649974805	0.329537037037037	0.45241641483739	266.34	248.196	266.130679816	102	0	0.330265974063338	-0.453978966269088	0.453978966269088	0.330265974063338	1.25	2	2.7	16.5425708390084	9.93870755125027	2.1833197906342	-2.19929172687409	2.31834728271128	-2.10208653112857	5.87641281111944	-0.142676827262025	2.5619697605609	655.515851198979	14.5351694270032	11.633969347194	11.633969347194	9.66823375779658	6.59232785361704	6.59232785361704	4.67130182471496	4.67130182471496	3.31649036254616	3.31649036254616	2.39656332814757	2.39656332814757	-2.35	35856.0759198985	14.0674543049975	6.19823706439588	2.79758385754057	118.928465831587	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	6.5789356835985	49.053158201202	23.2596371203172	18.0602932214569	0	9.53140013787187	16.7417537168814	0	0	0	19.4485252103649	0	72.8350169750284	0	0	0	0	0	0	5.96930528795185	9.53140013787187	6.92373719969062	23.6516909940683	61.7081139916344	0	10.7724484289296	0	26.3	5.96930528795185	4.79453718407182	0	6.1039663877483	6.42082162292601	21.8993514123236	6.07602010683388	6.07602010683388	19.0564713366138	37.4233396410434	4.73686295380005	5.48681594860166	0	11.5431649974805	2.24354308390023	2.14408541194256	-0.412792422524564	12.2254955593348	3.2054119425548	9.23094214537667	0	0.166666666666667	20	0	2	0	0	0	2	0	2	2	0	2	5	0	0	0	2	4.49462	82.5290000000001	5.05551732784983
CHEMBL503411	C=CC[C@@H](OC(=O)C=C)c1ccc(C)c2ccccc12	11.4988016502897	-0.415272108843536	11.4988016502897	0.330092592592593	0.45241641483739	266.34	248.196	266.130679816	102	0	0.330265810134243	-0.453989663277644	0.453989663277644	0.330265810134243	1.2	1.9	2.55	16.5425394899774	9.95477847733818	2.16598212078113	-2.18396664369947	2.30663262204947	-2.08945802051378	5.89062192942137	-0.142660280849789	2.52585346616536	655.515851198979	14.5351694270032	11.633969347194	11.633969347194	9.66823375779658	6.59232785361704	6.59232785361704	4.67130182471497	4.67130182471497	3.32850352524145	3.32850352524145	2.33207551832656	2.33207551832656	-2.35	36438.2026751076	14.0674543049975	6.19823706439588	2.79758385754057	118.928465831587	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	6.5789356835985	49.053158201202	23.2596371203172	18.0602932214569	0	9.53140013787187	16.7417537168814	0	0	0	19.4485252103649	0	72.8350169750284	0	0	0	0	0	0	5.96930528795185	9.53140013787187	6.92373719969062	23.6516909940683	61.7081139916344	0	10.7724484289296	0	26.3	5.96930528795185	4.79453718407182	0	6.1039663877483	6.42082162292601	10.9496757061618	17.0256958129957	6.07602010683388	18.1991012053848	38.2807097722725	4.73686295380005	5.44585411942555	0	11.4988016502897	2.28233938019652	2.20652804022844	-0.415272108843536	12.1990099836231	3.19249669312169	9.25690890862518	0	0.166666666666667	20	0	2	0	0	0	2	0	2	2	0	2	5	0	0	0	2	4.49462	82.5290000000001	4.34678748622466
CHEMBL482343	C=CC[C@@H](OC(=O)C=C)c1cccc2ccccc12	11.4318649218947	-0.416866496598638	11.4318649218947	0.324907407407408	0.452939423653488	252.313	236.185	252.115029752	96	0	0.330265810124486	-0.453989666121413	0.453989666121413	0.330265810124486	1.15789473684211	1.89473684210526	2.63157894736842	16.5425369982323	9.98389448402394	2.15680581145583	-2.17461643116039	2.28834192105645	-2.08650737896781	5.86589096893037	-0.142660485209989	2.45794090842026	608.193103842332	13.6649259390002	10.7113196163836	10.7113196163836	9.25755015527363	6.17566118695038	6.17566118695038	4.22240587921929	4.22240587921929	2.97606402042175	2.97606402042175	2.10948830385949	2.10948830385949	-2.35	24812.334642316	13.0904176263352	6.0051975827899	2.91093304283372	112.563523717191	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	6.5789356835985	55.1195252696637	10.7724484289296	18.0602932214569	0	9.53140013787187	16.7417537168814	0	0	0	12.5247880106743	0	73.337932551793	0	0	0	0	0	0	5.96930528795185	9.53140013787187	0	18.0882395023713	67.774481060096	0	10.7724484289296	0	26.3	5.96930528795185	4.79453718407182	0	6.1039663877483	6.42082162292601	16.3358999206266	6.07602010683388	6.07602010683388	42.4645694792313	13.157871367197	4.73686295380005	5.40598261526833	0	11.4318649218947	2.21983938019652	0.993703703703704	-0.416866496598638	14.0274022108844	3.1866156462585	7.15145801839254	0	0.117647058823529	19	0	2	0	0	0	2	0	2	2	0	2	5	0	0	0	2	4.1862	77.7920000000001	4.64016451766011
CHEMBL482374	C=CC[C@@H](OC(=O)C=C)c1ccnc2ccccc12	11.4162399218947	-0.437274659863945	11.4162399218947	0.364907407407408	0.464211767178234	253.301	238.181	253.11027872	96	0	0.330265824520348	-0.453987645570878	0.453987645570878	0.330265824520348	1.31578947368421	2.10526315789474	2.84210526315789	16.5425440897478	10.0167328496151	2.16177814556922	-2.1706410590535	2.27780005792176	-2.0894789948237	5.83958709990215	-0.142663046968334	2.45794090842026	613.679972143588	13.6649259390002	10.581182942694	10.581182942694	9.25755015527363	6.03545840651937	6.03545840651937	4.07135837598081	4.07135837598081	2.83547193195768	2.83547193195768	1.97699964441987	1.97699964441987	-2.42	24812.334642316	13.0221199496273	5.95655148301381	2.88099657433838	111.783171698137	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	4.98397852094721	4.79453718407182	0	6.5789356835985	30.8540569958172	12.1327341369232	29.6433610075348	5.51670071761626	9.53140013787187	16.8722302200329	0	4.98397852094721	0	12.5247880106743	0	67.4020419864829	0	0	0	0	0	0	10.9532838088991	9.53140013787187	0	18.0882395023713	61.8385904947859	0	10.9029249320811	0	39.19	5.96930528795185	4.79453718407182	0	6.1039663877483	6.42082162292601	16.4663764237781	6.07602010683388	12.272863678447	30.331835342308	18.1418498881442	4.73686295380005	5.37820483749055	0	15.7134654509952	0.980289115646259	1.80964285714286	-0.437274659863945	9.63162100025195	4.80056405895692	7.1234873393802	0	0.125	19	0	3	0	0	0	1	1	2	3	0	3	5	0	0	0	2	3.5812	75.587	4.82390874094432
CHEMBL482373	C=CC[C@@H](OC(=O)C=C)c1cnc2ccccc2c1	11.3389684114387	-0.444436465944402	11.3389684114387	0.374901738473168	0.464211767178234	253.301	238.181	253.11027872	96	0	0.330266369575015	-0.453952750986652	0.453952750986652	0.330266369575015	1.36842105263158	2.15789473684211	2.89473684210526	16.5425369470745	10.0608045428511	2.14271583016554	-2.15444477264166	2.23975224708347	-2.08575531256831	5.81633654753184	-0.142735344645941	2.34523833266806	618.929972143588	13.6649259390002	10.581182942694	10.581182942694	9.24071340286802	6.02947534237566	6.02947534237566	4.11538238839033	4.11538238839033	2.78923698432325	2.78923698432325	1.85607144770028	1.85607144770028	-2.42	24452.5052311341	13.0221199496273	5.95655148301381	3.07250098702179	111.783171698137	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	4.98397852094721	4.79453718407182	0	6.5789356835985	30.8540569958172	12.1327341369232	29.6433610075348	5.51670071761626	9.53140013787187	16.8722302200329	0	4.98397852094721	0	12.5247880106743	0	67.4020419864829	0	0	0	0	0	0	10.9532838088991	9.53140013787187	0	18.0882395023713	61.8385904947859	0	10.9029249320811	0	39.19	5.96930528795185	4.79453718407182	0	6.1039663877483	6.42082162292601	22.5423965306119	0	12.272863678447	30.331835342308	18.1418498881442	4.73686295380005	5.30679161942555	0	15.704966143865	1.01732804232804	1.7707872994877	-0.444436465944402	9.78808227650309	4.77118835034014	7.08529273399494	0	0.125	19	0	3	0	0	0	1	1	2	3	0	3	5	0	0	0	2	3.5812	75.587	4.78781239559604
CHEMBL2436845	C=CC[N+](C)(C)CCN(C)C(=O)CCCCCCCCCCCCC.[Br-]	12.1769502500535	0	12.1769502500535	0	0.196048444391483	433.519	388.159	432.27152616	156	0	0.222011975360202	-1	1	0.222011975360202	0.923076923076923	1.38461538461538	1.84615384615385	79.9040003807723	10.0512848694415	2.15658822017355	-2.30139032268926	2.11965970140754	-2.99600550370905	5.7525443766425	-0.883351685907236	0	345.033948939306	18.968409037364	18.0716987226474	19.6576952617621	11.9258507962	10.5952117802398	10.5952117802398	8.23141526917844	8.23141526917844	5.08403459116921	5.08403459116921	3.11748386956905	3.11748386956905	-0.35	186555.458408003	27.8649922450822	18.0338703242874	17.0833536321364	174.117295437467	26.3643914406714	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	77.7108891125492	12.4968417297599	13.4684936056032	33.7296131830921	26.2590188938927	5.90717972935151	0	4.89990973085048	0	83.9735966748028	40.7772851657693	12.6549557904324	0	0	16.9814508521263	0	0	0	56.0674054836659	4.79453718407182	0	83.9735966748028	12.6549557904324	0	0	0	20.31	0	4.79453718407182	0	16.9814508521263	12.3280013522775	30.5381216983584	64.2082162292601	0	18.0236018203615	27.5980168486435	0	0.888456790123457	0	14.0791233396218	0	0	0.300488157596084	0	17.2616317314578	8.82903220020982	6.30793444765774	0.863636363636364	26	0	3	0	0	0	0	0	0	1	0	4	17	0	0	0	0	2.4123	110.7544	6.67778070526608
CHEMBL2436853	C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC.[Br-]	12.3862037222757	-3.11267238850995	12.3862037222757	0	0.16056591121076	483.601	436.225	482.254161844	170	0	0.213547204533175	-1	1	0.213547204533175	0.857142857142857	1.28571428571429	1.71428571428571	79.9040004188226	10.0553817249473	2.20755243328369	-2.29850392546391	2.12587334757861	-2.99600607752862	7.88575573770097	-0.883271162472963	0	467.157211111973	20.5981655493609	19.0953020847617	21.4977952048041	12.7491474284012	11.1185101004279	12.7276754079543	8.65722149724359	10.8526456201508	5.37428033969807	7.31117116255641	3.2726839027086	4.51310368538461	0.09	407190.031121454	30.2845825114322	17.9067895276616	16.9915875531677	186.716549229839	21.4644817098209	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	84.1317107354753	12.4968417297599	7.04767198267719	39.4824667898389	29.8822786941499	10.0232911534076	0	4.30521599129623	0	83.9735966748028	46.5301387725161	12.6549557904324	0	0	16.9814508521263	0	0	0	63.7361826058359	10.0232911534076	0	83.9735966748028	12.6549557904324	0	0	0	37.38	10.0232911534076	8.41779698432894	0	22.7343044588731	6.54475640591258	30.4141869153718	68.5134322205563	7.04767198267719	6.07602010683388	27.5980168486435	0	27.0745843814574	0	0	0	0	0.287515353363567	0	16.9876802249886	8.25848307225993	2.80840363459722	0.909090909090909	28	0	4	0	0	0	0	0	0	2	0	6	19	0	0	0	0	2.2155	119.5342	6.33724216831843
CHEMBL2436856	C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-]	12.4226200879097	-3.11647737036789	12.4226200879097	0	0.135037087948442	511.655000000001	460.247	510.285461972	182	0	0.213547204533175	-1	1	0.213547204533175	0.8	1.2	1.6	79.9040004491997	10.045827179462	2.20766871503362	-2.29850398911532	2.13360095006772	-2.9960064619855	7.88575732732476	-0.883271162609774	0	495.434396520618	22.012379111734	20.5095156471348	22.9120087671772	13.7491474284012	12.1185101004279	13.7276754079543	9.36432827843014	11.5597524013374	5.87428033969807	7.81117116255641	3.62623729330188	4.86665707597788	0.09	1089578.92320378	32.2705339877252	19.7511868347388	18.8267872504642	199.446433458632	21.4644817098209	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	96.9733539813273	12.4968417297599	7.04767198267719	39.4824667898389	29.8822786941499	10.0232911534076	0	4.30521599129623	0	96.8152399206548	46.5301387725161	12.6549557904324	0	0	16.9814508521263	0	0	0	63.7361826058359	10.0232911534076	0	96.8152399206548	12.6549557904324	0	0	0	37.38	10.0232911534076	8.41779698432894	0	22.7343044588731	6.54475640591258	30.4141869153718	77.0498594751121	11.3528879739734	6.07602010683388	27.5980168486435	0	27.1513515962347	0	0	0	0	0.288113248771731	0	19.8890883585559	8.27547392298621	2.81263954011819	0.916666666666667	30	0	4	0	0	0	0	0	0	2	0	6	21	0	0	0	0	2.9957	128.7682	6.20760831050175
CHEMBL2436847	C=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC.[Br-]	12.562861885541	-3.12911229780701	12.562861885541	0	0.135037087948442	511.655000000001	460.247	510.285461972	182	0	0.213547206853538	-1	1	0.213547206853538	0.8	1.23333333333333	1.63333333333333	79.9040004492005	10.0553816749318	2.2486341087827	-2.36567511603214	2.13241631731502	-2.99600630492422	7.88575767098476	-0.918332428488945	0	493.434396520618	22.012379111734	20.5095156471348	22.9120087671772	13.8704677719609	12.2707520038347	13.8799173113611	8.69558635845985	10.8910104813671	6.47798581479188	8.41487663765021	3.93651400854779	5.17693379122379	0.09	1299384.52419424	32.2705339877252	19.7511868347388	14.9849770660525	199.446433458632	21.4644817098209	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	84.1317107354753	26.3443161291411	7.04767198267719	38.4766356363097	29.8822786941499	10.0232911534076	0	4.30521599129623	0	97.821071074184	45.5243076189869	12.6549557904324	0	0	16.9814508521263	0	0	0	62.7303514523066	10.0232911534076	0	97.821071074184	12.6549557904324	0	0	0	37.38	10.0232911534076	8.41779698432894	0	16.9814508521263	12.2976100126594	43.503699727197	64.2082162292601	11.3528879739734	6.07602010683388	27.3501472826704	0	27.6067895968769	0	0	0	0	0.292298516628874	0	17.0633052249886	14.8435503222198	-1.38927699404748	0.916666666666667	30	0	4	0	0	0	0	0	0	2	0	6	21	0	0	0	0	2.9957	128.7682	6.27572413039921
CHEMBL2436850	C=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-]	12.599278251175	-3.13291727966495	12.599278251175	0	0.112655943235985	539.709000000001	484.269	538.3167621	194	0	0.213547206853538	-1	1	0.213547206853538	0.75	1.15625	1.53125	79.9040004795795	10.0458271485207	2.24873832888949	-2.3656751299038	2.13882742482156	-2.99600668920532	7.88575926271414	-0.91833243186926	0	521.919919386029	23.4265926741071	21.9237292095079	24.3262223295503	14.8704677719609	13.2707520038347	14.8799173113611	9.4026931396464	11.5981172625536	6.97798581479188	8.91487663765021	4.29006739914106	5.53048718181706	0.09	3463887.24290435	34.2583771108299	21.6118195851463	16.6639628741121	212.176317687425	21.4644817098209	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	96.9733539813273	26.3443161291411	7.04767198267719	38.4766356363097	29.8822786941499	10.0232911534076	0	4.30521599129623	0	110.662714320036	45.5243076189869	12.6549557904324	0	0	16.9814508521263	0	0	0	62.7303514523066	10.0232911534076	0	110.662714320036	12.6549557904324	0	0	0	37.38	10.0232911534076	8.41779698432894	0	16.9814508521263	12.2976100126594	43.503699727197	77.0498594751121	11.3528879739734	6.07602010683388	27.3501472826704	0	27.6835568116542	0	0	0	0	0.292896412037037	0	19.9651472428534	14.8648748623447	-1.38980866222264	0.923076923076923	32	0	4	0	0	0	0	0	0	2	0	6	23	0	0	0	0	3.7759	138.0022	6.11918640771921
CHEMBL4086478	C=CCc1cc(C(C)C)c(O)c2c1[C@@]1(C)CCC3=C(COC3=O)[C@@H]1CC2=O	13.1706764928194	-0.290288170823885	13.1706764928194	0.036216458805744	0.637943542841285	366.457	340.249	366.183109312	142	0	0.333916056704899	-0.506884585098887	0.506884585098887	0.333916056704899	1.40740740740741	2.14814814814815	2.81481481481481	16.5375760610741	9.54995749713646	2.51793060284144	-2.46807157071513	2.55879192364166	-2.43672237750598	6.03525940638265	-0.13563321774078	1.98451584051657	905.443697204808	19.5077072105783	16.2240002307693	16.2240002307693	12.7907481106285	9.71524240375186	9.71524240375186	8.54830207513743	8.54830207513743	6.71366383200138	6.71366383200138	5.33269376321934	5.33269376321934	-2.36	1369338.5696609	18.0243482777325	6.08067714957413	2.41966246322322	159.469542721074	9.84339034864076	12.3563937977968	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	6.5789356835985	32.9135987743674	47.4438299200997	23.3268226685534	5.563451491697	19.4324647167844	11.7525502343168	0	0	5.91790604616139	57.7873946063341	6.60688196451292	52.1213378858205	0	5.74951183328391	0	0	5.74951183328391	0	23.4659595936704	21.3672122301947	5.91790604616139	72.9999256648711	29.8675319190325	0	0	0	63.6	0	14.6956017629844	0	34.7528646293203	31.4327983249879	34.2573851581555	0	0	25.9898615746767	13.5026728832891	4.73686295380005	5.27926985185463	0	25.2100267014264	10.9648664388595	4.79463899911817	-0.04556226106145	2.04327609284454	4.26024184828252	10.4099089953423	0	0.478260869565217	27	1	4	2	1	3	1	0	1	4	1	4	3	0	0	0	4	4.3516	103.1053	4.02172815838937
CHEMBL481272	C=CCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13.616895004345	-0.972885074574023	13.616895004345	0.036437705044567	0.104997867477397	530.661	492.357	530.266838936	206	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	1.02564102564103	1.69230769230769	2.28205128205128	16.6649124805474	9.4757828381164	2.5231189419215	-2.56941724783996	2.61689211950924	-2.48355928028551	6.0785386674294	-0.018960411946812	1.48012646623271	1206.30147295333	27.4072021471899	22.6948328711468	22.6948328711468	18.9021471093911	13.9406241657126	13.9406241657126	11.4841807792407	11.4841807792407	8.75905774696368	8.75905774696368	7.45487738308816	7.45487738308816	-3.22	617218422.846164	27.350793714348	11.8875893198932	6.02165019466385	230.213495843738	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	6.5789356835985	24.284774350591	109.582851332437	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	50.3607418298789	27.1165037764032	82.9464357665209	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	17.7537181384842	75.9312615641847	55.1291783080359	0	6.07602010683388	0	82.06	5.96930528795185	9.58907436814364	0	23.5546292135585	25.1980370436488	59.4560493156371	19.262464868778	43.5273060287917	12.1423871752955	12.6453027520601	19.3171162562409	17.0085026837996	0	24.7757194871498	9.14849109884544	3.71893865411463	2.01990942368383	10.6214678752732	13.1308003752123	5.01447076227866	1.64503297297587	0.454545454545454	39	1	6	4	0	4	2	0	2	5	1	6	13	4	0	4	6	6.47650000000001	150.2818	5.93554201077308
CHEMBL111134	C=CCc1ccc(O)c(O)c1	9.04242819349962	-0.085359032501889	9.04242819349962	0.079305555555555	0.49840368817019	150.177	140.097	150.06807956	58	0	0.157173720966743	-0.504259891089313	0.504259891089313	0.157173720966743	1.27272727272727	2	2.54545454545455	16.3028735895627	10.1304420528756	1.97290470088301	-1.98781271689854	2.24342478133953	-1.78630247009012	5.40390528488747	0.403030067120445	2.94737072953692	266.265285068747	8.26758471350162	6.11804183013151	6.11804183013151	5.23638210521845	3.35529743873354	3.35529743873354	2.31586595967997	2.31586595967997	1.41986495891398	1.41986495891398	0.86264958876594	0.86264958876594	-1.44	310.223667872868	7.66460251046025	3.10125928029535	1.73763555126193	65.4250939348946	10.2130547896814	0	11.4990236665678	0	0	0	0	0	0	6.5789356835985	12.1423871752955	24.1170072515462	0	0	10.2130547896814	0	0	0	0	6.42082162292601	0	36.4175084875142	0	11.4990236665678	0	0	11.4990236665678	0	10.2130547896814	6.42082162292601	0	5.563451491697	30.8540569958172	0	0	0	40.46	0	0	0	11.4990236665678	6.42082162292601	5.563451491697	12.1327341369232	12.1423871752955	0	6.5789356835985	10.2130547896814	0	0	0	17.9785284391534	0.940092592592593	-0.164664588057445	4.73800925925926	2.44410808767952	3.56392620937264	0	0.111111111111111	11	2	2	0	0	0	1	0	1	2	2	2	2	0	0	0	1	1.8263	43.6726	4.25963731050576
CHEMBL3288601	C=CCc1ccc2c(c1O)C(=O)C=C(C)C2=O	11.831697058453	-0.318970143613001	11.831697058453	0.106944444444444	0.790835630800518	228.247	216.151	228.078644244	86	0	0.190218650416232	-0.506855812734524	0.506855812734524	0.190218650416232	1.35294117647059	2.05882352941176	2.70588235294118	16.2572595106505	9.87411851086732	2.26515025922831	-2.15266667226665	2.31395766220611	-2.15777597066556	6.24948821470178	0.098183768764781	2.66768298343767	565.075208836719	12.5769857902601	9.48732481555928	9.48732481555928	8.05774931026437	5.28993893144743	5.28993893144743	4.00937813786353	4.00937813786353	2.82252214107882	2.82252214107882	1.93995030102595	1.93995030102595	-2.16	6795.47037780992	11.3291082542598	4.01470496824467	1.69425503970849	99.0831807690556	5.10652739484071	5.74951183328391	11.5664898927299	0	0	0	9.58907436814364	0	0	6.5789356835985	12.1423871752955	31.0503974896091	11.1365560217663	5.563451491697	14.6956017629844	11.5664898927299	0	0	0	13.3445588226166	0	53.1271690393497	0	5.74951183328391	0	0	5.74951183328391	0	16.6730172875706	6.42082162292601	0	33.2031660429252	36.4368145642587	0	0	0	54.37	0	14.6956017629844	0	28.4429047094078	17.5573776446923	0	6.07602010683388	25.1324914434477	0	6.5789356835985	0	0	0	23.6360526895944	9.99010487528344	1.39489444234484	-0.634198790627361	3.24032407407407	3.36410407218443	5.17538530381288	0	0.142857142857143	17	1	3	1	0	1	1	0	1	3	1	3	2	0	0	0	2	2.446	64.4258	4.77469071827414
CHEMBL3288600	C=CCc1ccc2c(c1O)C(=O)C=CC2=O	11.583522297808	-0.335173847316704	11.583522297808	0.103564814814815	0.766411679365565	214.22	204.14	214.06299418	80	0	0.189953609956755	-0.506855815818689	0.506855815818689	0.189953609956755	1.1875	1.875	2.5625	16.2572508708852	9.90950369994784	2.23275580372686	-2.12623748325948	2.29611164143182	-2.11991720237526	6.22803859819511	0.099131732916241	2.65609892447235	524.224398597842	11.706742302257	8.56467508474891	8.56467508474891	7.64706570774141	4.87327226478076	4.87327226478076	3.55048782688644	3.55048782688644	2.52368111684286	2.52368111684286	1.73377485466664	1.73377485466664	-2.16	4635.58773783457	10.3609203652981	3.77366340619088	1.46278846849393	92.718238654659	5.10652739484071	5.74951183328391	11.5664898927299	0	0	0	9.58907436814364	0	0	6.5789356835985	12.1423871752955	30.2026803967524	5.563451491697	5.563451491697	14.6956017629844	11.5664898927299	0	0	0	6.42082162292601	0	53.6300846161143	0	5.74951183328391	0	0	5.74951183328391	0	16.6730172875706	6.42082162292601	0	26.2794288432346	36.9397301410234	0	0	0	54.37	0	14.6956017629844	0	28.4429047094078	11.984273114623	0	12.1520402136678	18.2087542437571	0	6.5789356835985	0	0	0	23.065682319224	9.89921296296296	0.967465041572186	-0.700772864701436	3.20615740740741	4.4960972537163	3.56615787981859	0	0.076923076923077	16	1	3	1	0	1	1	0	1	3	1	3	2	0	0	0	2	2.0559	59.8088	4.03198428600636
CHEMBL4100486	C=CCc1ccc2c(c1O)C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3	12.7958541194255	-0.249756353930461	12.7958541194255	0.016338603342572	0.669968865387706	324.376	304.216	324.13615912	124	0	0.333916056693917	-0.506883658198215	0.506883658198215	0.333916056693917	1.41666666666667	2.20833333333333	2.95833333333333	16.5375708024383	9.56182894228549	2.50747418483684	-2.45567926623827	2.54289353832084	-2.4273105348764	6.0300069932972	-0.135632614743943	1.88267896649705	817.172908621466	17.0601134533856	13.7240002307693	13.7240002307693	11.4693809055826	8.35520006411113	8.35520006411113	7.16593063612744	7.16593063612744	5.9862327840777	5.9862327840777	4.63661217978493	4.63661217978493	-2.36	392172.036697077	15.1843160735369	5.06670207447247	1.85573053654597	140.374716377884	9.84339034864076	12.3563937977968	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	6.5789356835985	25.1324914434477	35.9624723822413	23.3268226685534	5.563451491697	19.4324647167844	11.7525502343168	0	0	5.91790604616139	38.0220141607914	6.60688196451292	52.6242534625851	0	5.74951183328391	0	0	5.74951183328391	0	23.4659595936704	21.3672122301947	5.91790604616139	47.6710937276315	35.9338989874941	0	0	0	63.6	0	14.6956017629844	0	28.8349585831589	31.4327983249879	28.6939336664585	0	6.07602010683388	12.1327341369232	13.5026728832891	4.73686295380005	5.20710747358835	0	24.6666059152544	10.6109421191316	3.59767595592339	-0.202394030015332	3.85921193940539	4.03054726775416	6.14697002562469	0	0.4	24	1	4	2	1	3	1	0	1	4	1	4	2	0	0	0	4	3.2282	89.0163	4.16723569505947
CHEMBL3116069	C=CCn1c(C)nc2cc(Nc3nc(Nc4ccc5nc(C)n(CC=C)c5c4)c4ccccc4n3)ccc21	4.85694798752834	0.501312774076573	4.85694798752834	0.501312774076573	0.223478226830701	500.61	472.386	500.243692896	188	0	0.229271915149751	-0.339482881882322	0.339482881882322	0.229271915149751	0.68421052631579	1.36842105263158	2.15789473684211	15.1519515591201	10.1880648394992	2.12386610620064	-2.12527336560136	2.29050671641989	-2.02669896238468	5.92866338331087	0.807492808138342	1.3691921427157	1842.72575596336	26.2250393923857	21.4399119280214	21.4399119280214	18.5335397385517	12.5021482795037	12.5021482795037	9.18655145904544	9.18655145904544	6.62364082329259	6.62364082329259	4.86162676847494	4.86162676847494	-4.98	693624112.474055	23.4204642203597	9.47655502367621	4.15550337518264	219.947496083856	19.7677765035954	17.4666717738349	0	5.94833928098649	0	0	0	14.9519355628416	4.98397852094721	13.157871367197	24.284774350591	62.3784109470741	29.8505095756571	27.5835035880813	0	56.1107024107347	0	29.0701133793715	0	26.9369872112064	10.6335772080127	97.6223912614807	0	0	10.6335772080127	23.1409746081887	0	0	29.0701133793715	13.0895128118252	13.8474743993812	11.6488089959999	85.9735822654809	0	32.9697278025461	0	85.48	0	0	0	0	12.4930956868991	68.3559285316607	0	0	74.5304511607419	50.0423605286628	14.9519355628416	4.28452444458797	0	19.0101316611624	7.82574085568948	6.59862809162751	3.12699685810566	20.218475194706	3.76048451582097	13.1750183783	0	0.133333333333333	38	2	8	0	0	0	3	3	6	8	2	8	8	0	0	0	6	6.80524000000001	155.4374	6.51570016065321
CHEMBL3116070	C=CCn1c(C)nc2ccc(Nc3nc(Nc4ccc(F)cc4)nc4ccccc34)cc21	13.2488453352667	-0.292907809757141	13.2488453352667	0.292907809757141	0.322448680811907	424.483	403.315	424.181172892	158	0	0.229270719822116	-0.339482881882376	0.339482881882376	0.229270719822116	0.90625	1.6875	2.5	19.1421454517807	10.1887463908615	2.1102525611001	-2.12343017575811	2.28130908847885	-2.02506667969332	5.92553726061015	0.627817189147134	1.54703386173454	1438.85991225328	22.0787750224437	17.5092356476577	17.5092356476577	15.6016880859736	10.2473123113971	10.2473123113971	7.43165348019543	7.43165348019543	5.21709658061005	5.21709658061005	3.70730726206591	3.70730726206591	-4.26	30139029.3738108	19.68862638268	8.10963059516414	3.75891532766841	184.022421641089	15.200676855804	17.4594881168809	0	5.94833928098649	0	0	0	14.3583720895692	4.98397852094721	6.5789356835985	18.2087542437571	61.5210408158451	23.3057531697445	16.5501021528488	4.39041504767482	45.0773009755022	0	19.519035210633	0	13.4684936056032	10.6335772080127	91.0266188825559	0	0	10.6335772080127	27.5313896558635	0	0	19.519035210633	6.54475640591258	12.7409580407365	5.82440449799993	79.3849935435101	0	21.9363263673136	0	67.66	0	4.39041504767482	0	5.8172208410459	23.9983447394177	33.4481171399971	12.1327341369232	12.1327341369232	49.3979597172942	37.8139366497585	4.98397852094721	15.3670167014463	0	13.9200308572862	7.48539598208429	4.34436761031018	1.74211020034918	19.9228579963281	1.86066182703313	6.52422549182928	0	0.08	32	2	6	0	0	0	3	2	5	6	2	7	6	0	0	0	5	6.10022	127.1704	5.50307035192679
CHEMBL3116068	C=CCn1c(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)n(CC=C)c5c4)c4ccccc4n3)cc21	4.86899581128748	0.50525890345425	4.86899581128748	0.50525890345425	0.223478226830701	500.61	472.386	500.243692896	188	0	0.229271906214074	-0.339482881882322	0.339482881882322	0.229271906214074	0.68421052631579	1.26315789473684	1.86842105263158	15.1526579515762	10.1880221535585	2.12451251321189	-2.12686867327448	2.29098316284928	-2.02948229173646	5.92870081561208	0.807543787557642	1.38491796332742	1842.72575596336	26.2250393923857	21.4399119280214	21.4399119280214	18.5335397385517	12.5021482795037	12.5021482795037	9.18655145904544	9.18655145904544	6.62364082329259	6.62364082329259	4.85456568726423	4.85456568726423	-4.98	696842467.236427	23.4204642203597	9.47655502367621	4.15550337518264	219.947496083856	19.7677765035954	17.4666717738349	0	5.94833928098649	0	0	0	14.9519355628416	4.98397852094721	13.157871367197	24.284774350591	62.3784109470741	29.8505095756571	27.5835035880813	0	56.1107024107347	0	29.0701133793715	0	26.9369872112064	10.6335772080127	97.6223912614807	0	0	10.6335772080127	23.1409746081887	0	0	29.0701133793715	13.0895128118252	13.8474743993812	11.6488089959999	85.9735822654809	0	32.9697278025461	0	85.48	0	0	0	0	19.0378520928116	61.8111721257481	0	0	74.5304511607419	55.02633904961	9.96795704189442	4.28193369250871	0	18.9803263293388	7.8511374127883	6.61656600030684	3.13237494892667	20.2044191073508	3.75868347016773	13.1745590386122	0	0.133333333333333	38	2	8	0	0	0	3	3	6	8	2	8	8	0	0	0	6	6.80524000000001	155.4374	5.86327943284359
CHEMBL294740	C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	11.0706358654573	-0.829793202003023	11.0706358654573	0.181299603174603	0.739205340145373	308.506	272.218	308.271530392	128	0	0.079671512576193	-0.389871757742515	0.389871757742515	0.079671512576193	1.18181818181818	1.81818181818182	2.40909090909091	16.2862086752873	9.44778570689932	2.57193758536914	-2.61160854301645	2.62547348255367	-2.5729583153858	5.0771121917343	-0.171340495708481	2.27925443524919	421.423181303262	16.8115547878716	15.2833322480612	15.2833322480612	9.9460708534599	9.02954770223871	9.02954770223871	9.4489449251629	9.4489449251629	7.14073509877827	7.14073509877827	5.80398300703051	5.80398300703051	-0.34	38545.1316713582	18.0052549644034	5.63036711341576	3.14425183758111	136.560353366514	10.2130547896814	0	0	0	0	0	0	0	0	6.5789356835985	33.2680533288318	75.0381971680536	0	11.2021016219674	10.2130547896814	0	0	0	22.6657930311163	90.7665389809026	0	12.6549557904324	0	0	0	0	0	0	21.4151564116488	0	22.6657930311163	79.5644373589352	12.6549557904324	0	0	0	40.46	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	19.262464868778	19.262464868778	6.07602010683388	13.8474743993812	27.3501472826704	0	0	0	0	21.3776719183044	-0.899857961703199	0.928152872260015	0	8.96014471529352	14.800555122512	0	0.9	22	2	2	2	0	2	0	0	0	2	2	2	4	2	0	2	2	4.69720000000001	92.6316000000001	6.97881070093006
CHEMBL3942049	C=Cc1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1	8.8043505036076	0.407461608279844	8.8043505036076	0.407461608279844	0.490924023880615	362.436	344.292	362.153146576	134	0	0.141205185492979	-0.339616698092872	0.339616698092872	0.141205185492979	0.928571428571429	1.67857142857143	2.39285714285714	15.0139153827228	10.0177896138068	2.06944378250323	-2.10285660442779	2.28536436940813	-1.9631198296016	5.93432391054679	1.21487771979602	1.69559051167593	1170.11177286556	19.3467242148749	15.2614078483381	15.2614078483381	13.7626827907226	8.97201666079391	8.97201666079391	6.43715060539189	6.43715060539189	4.61490421608342	4.61490421608342	3.08139601514727	3.08139601514727	-3.97	3732815.13752244	17.444139672161	7.72805637341958	3.59902936991104	163.379159315732	5.31678860400633	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	0	55.1195252696637	46.5192742406344	11.0736104891484	18.0067436533345	0	28.4841940914335	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	90.7631964948348	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	9.96795704189442	6.42082162292601	11.3311128675308	11.126902983394	79.6362935114408	0	28.1058480223089	0	61.6	0	0	0	0	6.42082162292601	44.6619799513876	0	6.32732007476454	36.4078554491419	64.3311050530612	5.26189155473849	0	0	8.8189425583135	13.1229155301182	6.11287675053255	0.752402657050475	24.4199710152378	3.8054750197723	3.80074980230857	0	0.041666666666667	28	1	4	0	0	0	3	1	4	4	1	4	5	0	0	0	4	5.74948000000001	114.1067	4.46852108295775
CHEMBL1087022	C=Cc1nc(-c2c[nH]c3ccccc23)co1	5.24345828609221	0.541926965230537	5.24345828609221	0.541926965230537	0.703249228494783	210.236	200.156	210.07931294	78	0	0.218006451768171	-0.444426994896499	0.444426994896499	0.218006451768171	1.3125	2.1875	3	16.3415476118248	10.1290245116552	2.08578136911074	-1.91290315151559	2.27222590818423	-1.74911163833865	5.93864378573177	0.546712244029794	2.21486838889917	648.55859735467	10.9578191578136	8.60402055147775	8.60402055147775	7.88134139536132	5.02733909916015	5.02733909916015	3.52304193470962	3.52304193470962	2.56176522652165	2.56176522652165	1.7885117272389	1.7885117272389	-2.29	11383.2328608221	8.97379586076569	3.37928695839662	1.25537867912912	92.4335807199428	9.40112945800056	11.9570909904875	0	5.89072392202591	0	0	0	4.98397852094721	0	0	24.7780368889833	12.1423871752955	22.6632199953911	0	4.41715093705335	16.9789450389149	0	9.96795704189442	0	0	0	49.195134446723	0	11.2573794865455	0	0	0	0	9.96795704189442	0	0	5.89072392202591	47.7215614617504	0	28.2363245254604	0	41.82	0	0	0	0	5.89072392202591	22.1603044186265	0	12.3391831024729	24.3959447769979	22.6132597939545	4.41715093705335	5.24345828609221	0	7.52303122637944	1.1448261526833	2.97264172335601	0.541926965230537	8.10268652368355	5.1809126984127	3.62384975749559	0	0	16	1	3	0	0	0	1	2	3	2	1	3	2	0	0	0	3	3.4659	63.8867	3.37038655462182
CHEMBL452722	CC(=O)/C=C(O)/C=C/c1ccc(O)c(O)c1	10.6209300166858	-0.253978384563702	10.6209300166858	0.166606670445956	0.315434852822692	220.224	208.128	220.073558864	84	0	0.157489523846791	-0.507832675102331	0.507832675102331	0.157489523846791	1.25	1.9375	2.5	16.3030736824067	10.1531325029749	1.97568968652352	-1.97822927391219	2.24901370966342	-1.84370180465904	5.877274786324	-0.112303811618936	2.84347601375937	458.086606624091	12.1293920330674	8.71399069210149	8.71399069210149	7.48607100299237	4.60101228190704	4.60101228190704	3.26133858979176	3.26133858979176	1.79716056195016	1.79716056195016	1.08210484393467	1.08210484393467	-2.23	2889.65323949811	11.8426216412491	5.02128969163491	3.49296738747493	92.7860730981399	15.3195821845221	5.75916487165618	17.2822686129328	0	0	0	4.79453718407182	0	0	0	12.1423871752955	30.6959429351447	6.07602010683388	0	20.1141193685939	11.8592650531988	0	0	0	6.92373719969062	0	41.6737577824058	0	11.4990236665678	0	0	11.4990236665678	0	21.1028271308871	4.79453718407182	0	12.4871886913876	36.1103062907088	0	6.07602010683388	0	77.76	0	15.0075919737532	0	23.0414334845889	5.563451491697	6.07602010683388	31.2085115502816	6.06636706846161	0	0	5.10652739484071	0	0	10.6209300166858	27.5025786198062	0.596113000755858	-0.867031997984378	4.23633235701688	3.91460679642227	1.32980454063066	0	0.083333333333333	16	3	4	0	0	0	1	0	1	4	3	4	3	0	0	0	1	2.1419	60.1984	4.88941028970075
CHEMBL2430960	CC(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1	10.9514632305633	0.021436788654883	10.9514632305633	0.021436788654883	0.673047296306883	304.349	288.221	304.121177752	114	0	0.229681140537254	-0.438256377092702	0.438256377092702	0.229681140537254	1.08695652173913	1.8695652173913	2.60869565217391	16.4881671774793	10.1364826562143	2.07006210512532	-2.08165956835231	2.27612049375423	-1.923222768903	5.91084935062024	-0.112124911106684	1.87799337907429	883.515130647166	16.2338400397525	12.9844264638239	12.9844264638239	11.1310302931352	7.30205155411525	7.30205155411525	5.26498097499644	5.26498097499644	3.43510762276153	3.43510762276153	2.26500366122478	2.26500366122478	-3.01	201369.050556509	14.9077556212764	6.39947193720486	3.42774822175161	134.019632688539	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	30.3414883806803	49.2494986949939	0	10.9029249320811	9.53140013787187	22.7621899852799	0	9.96795704189442	0	13.8474743993812	0	65.9948126442237	0	11.6295001697193	4.73686295380005	0	11.6295001697193	0	15.7512019882594	4.79453718407182	6.92373719969062	18.0506401830846	54.8679096608297	0	16.9789450389149	0	52.08	0	4.79453718407182	0	5.78324494636494	11.6295001697193	22.029827915475	19.327077381289	6.07602010683388	49.3883066789219	9.96795704189442	4.73686295380005	5.88507597946586	0	19.4905212505296	0.882455595517464	2.91103666552426	1.24107492168587	13.4031167068518	4.82020005854602	3.53318548854575	0	0.105263157894737	23	0	4	0	0	0	2	1	3	4	0	4	4	0	0	0	3	4.33272	90.506	4.58854865786206
CHEMBL2430959	CC(=O)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1	10.9239806398939	0.02109436042784	10.9239806398939	0.02109436042784	0.680805666546391	290.322	276.21	290.105527688	108	0	0.229670607430018	-0.438256569328888	0.438256569328888	0.229670607430018	1.04545454545455	1.81818181818182	2.59090909090909	16.4881627181082	10.1640059760808	2.04739231213308	-2.06860024250482	2.26018301974267	-1.90758144592562	5.91046560739292	-0.112124685800884	1.84564429204251	833.839900194509	15.3635965517494	12.0617767330135	12.0617767330135	10.7203466906123	6.88538488744858	6.88538488744858	4.81105197613009	4.81105197613009	3.11138497164202	3.11138497164202	2.03363381176159	2.03363381176159	-3.01	138796.800999171	13.9496211903352	6.17904688262454	3.17483854056696	127.654690574142	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	30.3414883806803	42.8286770720679	0	10.9029249320811	9.53140013787187	22.7621899852799	0	9.96795704189442	0	6.92373719969062	0	66.4977282209883	0	11.6295001697193	4.73686295380005	0	11.6295001697193	0	15.7512019882594	4.79453718407182	0	12.4871886913876	60.9342767292913	0	16.9789450389149	0	52.08	0	4.79453718407182	0	5.78324494636494	11.6295001697193	16.4663764237781	19.327077381289	6.07602010683388	48.5309365476929	9.96795704189442	4.73686295380005	5.83007597946586	0	19.3223905117121	0.866251891813761	1.78111782984799	1.23077595528801	15.1540869884921	4.79327857094271	1.52202227243748	0	0.055555555555556	22	0	4	0	0	0	2	1	3	4	0	4	4	0	0	0	3	4.0243	85.769	4.6714165502858
CHEMBL4295033	CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCCC1)O2	11.1245638213198	-0.457734748992189	11.1245638213198	0.019187010388535	0.78030075470817	287.359	266.191	287.152143532	112	0	0.210458963646849	-0.460053179228135	0.460053179228135	0.210458963646849	1.33333333333333	2.0952380952381	2.80952380952381	16.7079120044832	9.92400241736419	2.3959024884528	-2.41150394228497	2.41694977240229	-2.43640782706275	5.91304678570084	-0.222164132076694	1.9426498417334	585.943171328795	14.8720327201867	12.6466499615797	12.6466499615797	10.0957541127252	7.59699631191727	7.59699631191727	5.91269314833021	5.91269314833021	4.22901860953013	4.22901860953013	3.04347878981209	3.04347878981209	-1.68	69813.2092459962	14.2653903530232	5.60244675732235	2.85788765510656	124.717703693018	9.4737259076001	5.74951183328391	5.78324494636494	5.7871111525706	0	0	9.77851570501903	0	0	0	6.42082162292601	38.841157858901	30.1653898008591	12.3008099593614	14.2682630916719	11.8592650531988	0	4.98397852094721	0	58.3455756310948	0	29.0936946566894	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	16.5543346198827	16.1382821023848	6.92373719969062	55.8486762925631	12.272863678447	0	6.07602010683388	0	48.42	5.7871111525706	4.79453718407182	0	5.78324494636494	6.60688196451292	48.2536293032304	13.3445588226166	18.3488837852808	6.92373719969062	4.98397852094721	9.4737259076001	12.3016354875283	0	15.5298068768753	0	2.78322349773243	0.402981928818871	0	10.5478208181676	4.01786472421077	0	0.529411764705882	21	0	4	1	1	2	0	1	1	4	0	4	2	1	0	1	3	3.56162	79.9220000000001	5.25963731050576
CHEMBL3402165	CC(=O)CC(=O)/C=C/c1ccc(O)cc1	11.1367050894432	-0.212430555555555	11.1367050894432	0.060928996598639	0.602081899901533	204.225	192.129	204.078644244	78	0	0.162551477330648	-0.50796625077981	0.50796625077981	0.162551477330648	1.26666666666667	1.86666666666667	2.4	16.2546886993718	10.1324471252723	1.995531689591	-1.93310365857848	2.10256582837361	-1.99380348865272	6.04918416062135	-0.122838488087004	2.61155499169476	387.833188217996	11.2591485450643	8.43491857275199	8.43491857275199	7.07538740046941	4.57101267696927	4.57101267696927	3.26997019756017	3.26997019756017	1.77794040457123	1.77794040457123	1.07889012748249	1.07889012748249	-1.9	1959.21224373008	11.1763358778626	5.09846106494306	4.22119968537328	88.0487307259759	5.10652739484071	11.5327567796488	5.78324494636494	0	0	0	9.58907436814364	0	0	0	18.2087542437571	30.6959429351447	0	6.42082162292601	14.6956017629844	17.6425099995638	0	0	0	13.3445588226166	0	35.9049398723773	0	5.74951183328391	0	0	5.74951183328391	0	16.6730172875706	9.58907436814364	0	18.9080103143136	30.3414883806803	0	6.07602010683388	0	54.37	0	9.58907436814364	0	23.7368233489398	0	5.563451491697	25.1324914434477	18.2087542437571	0	0	5.10652739484071	0	0	21.7590754353471	9.01734425136752	0.809909297052154	-0.173015164399092	6.4484196271101	2.92368835034014	1.38124486984877	0	0.166666666666667	15	1	3	0	0	0	1	0	1	3	1	3	4	0	0	0	1	1.9536	57.4458	4.69464863055338
CHEMBL3798699	CC(=O)Cc1cc2c(CCCO)cc(O)cc2c(=O)o1	11.9208096340388	-0.569538454270597	11.9208096340388	0.016613231712438	0.864791440399674	276.288	260.16	276.099773612	106	0	0.3434810248697	-0.507928264255608	0.507928264255608	0.3434810248697	1.25	2	2.65	16.3951820829724	10.0063943838089	2.11214151175002	-2.07570650940163	2.24457317489556	-2.06304859358021	5.86940553889002	-0.116151673579208	2.61717477631176	699.211469951035	14.6983061338198	11.1796499947066	11.1796499947066	9.50723905304754	6.39904212404324	6.39904212404324	4.77225131599248	4.77225131599248	3.02689291334006	3.02689291334006	2.20918527724229	2.20918527724229	-2.14	26877.1993618355	14.2729327106356	5.87830234153097	3.0546882493461	115.0190488661	14.6302057267348	17.2930041985233	0	0	0	5.62558631907799	4.79453718407182	4.79453718407182	0	0	0	48.9141573570893	6.60688196451292	11.8070458373908	19.4247429108066	16.5556933752945	0	0	0	26.1862020684686	6.60688196451292	39.9429236191061	0	5.74951183328391	5.62558631907799	0	5.74951183328391	0	22.6031817005593	17.6361804299238	0	24.6682577331881	27.41078932651	0	10.7724484289296	0	87.74	5.62558631907799	14.6956017629844	0	29.9466845815526	23.9881148791913	5.563451491697	12.9901042681522	12.1327341369232	0	0	9.52367833189405	5.07893361048123	0	23.0573231572754	19.5009828935528	0.18671343537415	0.200168991979509	4.56986205593348	1.12171012849584	1.45097239357431	0	0.333333333333333	20	2	5	0	0	0	1	1	2	5	2	5	5	0	0	0	2	1.555	73.9406	5.55284196865778
CHEMBL2237895	CC(=O)N1CC(c2ccc3c(c2)OCO3)C(c2ccc3ccccc3c2)=N1	11.9735185011664	-0.058766193205677	11.9735185011664	0.009664588057446	0.697666469243677	358.397	340.253	358.131742436	134	0	0.239071934621014	-0.453595488223361	0.453595488223361	0.239071934621014	1	1.81481481481482	2.66666666666667	16.6967229038089	9.89273492444154	2.31735543296579	-2.14813187216577	2.37291791651953	-2.22565678712448	6.08693996360143	-0.127969766872864	1.59116989317052	1089.86299420993	18.3801044096945	14.8842385858505	14.8842385858505	13.1866731858011	8.9421806386705	8.9421806386705	6.81358225264131	6.81358225264131	5.12173904877515	5.12173904877515	3.69965803153727	3.69965803153727	-3.34	3592768.78237453	15.8792578092936	6.12545394454663	2.71740294566742	156.362056971973	9.4737259076001	0	11.4990236665678	12.7001220354513	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	42.4645694792313	40.0984526177084	12.841643245852	12.2564414086833	14.2682630916719	22.3913131610518	0	5.00891252395453	5.10140752573972	12.841643245852	13.3376987120124	71.7905736680101	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	29.9654759680891	4.79453718407182	0	23.968546229246	65.7650782103558	0	10.7724484289296	0	51.13	0	4.79453718407182	0	18.6180280816127	6.54475640591258	33.7238358671973	5.3862242144648	11.9326497236452	30.331835342308	35.4332428680478	9.4737259076001	10.9470523504587	0	11.9735185011664	8.52497111871481	2.99059613042748	1.42786677826676	20.4878613176515	0	2.31480046998102	0	0.181818181818182	27	0	5	0	2	2	3	0	3	4	0	5	2	0	0	0	5	3.9185	103.178	5.70553377383841
CHEMBL3735090	CC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1	14.3302186538125	-4.64502542152671	14.3302186538125	0.029679200227958	0.263499624715548	584.602	557.386	584.214758764	218	0	0.417973363557011	-0.36748815691723	0.417973363557011	0.36748815691723	0.86046511627907	1.6046511627907	2.32558139534884	19.413201350105	10.0037034969794	2.35910836524536	-2.36488814071621	2.40191047036645	-2.48089847731131	6.0800691075113	-0.136958630405651	1.40839433762178	1883.4901562895	30.3023896615753	23.1505752753562	23.1505752753562	20.5795386015583	13.6477247201282	13.6477247201282	10.4075486964013	10.4075486964013	7.69421070237323	7.69421070237323	5.44573122380481	5.44573122380481	-5.19	4561533598.69469	27.9542507571223	10.8991010185949	5.52999159516767	244.490992948526	20.8502755428695	0	0	5.90717972935151	5.90717972935151	6.17629851744348	19.5570314100381	0	13.1712451430245	0	24.2654682738464	48.0280209709283	73.2071224365608	27.8476906933101	22.7603195111681	50.6823681469158	0	14.8678667727449	5.73366747716219	13.1000357171341	36.3957239585071	90.2506278796979	0	11.126902983394	15.950365812019	30.2334039670751	0	0	52.8612518550982	10.9708357015153	0	22.8451773671564	79.1237248963039	0	32.9327528475561	0	104.45	17.646929738492	22.7603195111681	0	41.6223028569243	23.9924377439062	28.0961949839367	25.2533149082269	22.0630301017756	42.4645694792313	15.2847456459007	5.73366747716219	42.9906559614374	0	36.2671716096784	4.50480081780034	8.29411005038223	-0.878894998136953	19.1367704427822	-1.58517849230245	2.68723127502552	0	0.1875	43	3	8	0	1	1	3	2	5	6	2	11	5	0	1	1	6	5.9798	160.1916	5.4089353929735
CHEMBL1684641	CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2	12.0498952559419	-0.129030730347695	12.0498952559419	0.078908782648862	0.786218269573389	387.233	372.113	386.02660444	122	0	0.239640564820606	-0.453595471631644	0.453595471631644	0.239640564820606	1.16666666666667	1.91666666666667	2.66666666666667	79.9187311877118	9.97878807077329	2.31926044405912	-2.20214445420678	2.38717104664373	-2.23783335641967	9.10299681176318	-0.130104895689706	1.66560592995455	832.657559374408	16.6814337969452	13.0301522512908	14.6161487904055	11.6141935407296	7.64399531904761	8.43699358860496	5.74979516343987	6.66547069223156	4.1918388054383	4.72050431847653	2.99735844003644	3.26169119655556	-2.34	573576.77885837	15.203127655334	5.94172329502552	2.66732798438426	147.54794004588	9.4737259076001	0	11.4990236665678	12.7001220354513	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	34.1290451033342	35.3923712572404	17.817278338449	11.7535258319187	14.2682630916719	27.5488086300716	0	5.00891252395453	5.10140752573972	19.3863996517646	6.79294230609983	58.0641919784577	0	11.4990236665678	9.4737259076001	0	11.4990236665678	15.9299438979493	23.4207195621766	4.79453718407182	0	30.5133026351586	52.0386965208034	0	0	0	51.13	0	4.79453718407182	0	18.7419628645993	12.1703334562099	27.060819335281	6.92373719969062	5.00891252395453	42.4645694792313	21.0313514236891	9.4737259076001	11.8213497074838	3.4361121368993	12.0498952559419	6.10240965136054	2.91515912383472	1.37319037147049	13.612028215116	0.667516061980348	1.77233947591292	0	0.222222222222222	24	0	5	0	2	2	2	0	2	4	0	6	2	0	0	0	4	3.8754	93.122	4.95939765988593
CHEMBL1684640	CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Cl)c1Cl	11.9922433757454	-0.238567767384732	11.9922433757454	0.126709393633997	0.645718326341765	412.114	399.01	409.958830496	118	0	0.239641395578436	-0.27327290215436	0.27327290215436	0.239641395578436	1.21739130434783	1.91304347826087	2.56521739130435	79.9187311860935	9.98160907708111	2.32501934228643	-2.2134301426176	2.38395456354663	-2.24112739167692	9.10299725279282	-0.130097291088719	1.98669046085362	789.680418486913	16.5601134533856	12.262477835195	15.3603322663466	10.9692342505868	7.04234429654705	8.59127151212286	5.28014154929131	6.98098167783283	3.75090371668884	5.11308962671739	2.63743889501042	3.33555472969108	-1.36	207206.133623745	16.4961158494164	6.63493836971769	3.29673793503173	152.568271079762	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	63.3972919522608	29.3260041887788	17.817278338449	21.7987924594013	4.79453718407182	50.7506884105366	0	5.00891252395453	5.10140752573972	19.3863996517646	0	68.1094586059403	0	0	0	0	0	39.1318236784144	16.6277772560767	4.79453718407182	0	30.5133026351586	52.0386965208034	10.0452666274827	0	0	32.67	0	4.79453718407182	0	11.9490205584995	16.4660882504087	21.3113075019971	11.9326497236452	6.06636706846161	36.3982024107697	21.0313514236891	23.201879780465	0.997876492194674	15.8617557479876	11.9922433757454	6.92723928964888	2.65191762198707	-0.126709393633997	13.0699348130764	0.598486709498614	1.49947756571765	0	0.176470588235294	23	0	3	0	1	1	2	0	2	2	0	6	2	0	0	0	3	5.4535	97.019	4.41161623162127
CHEMBL1209917	CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1	11.872085590409	-0.031514130343495	11.872085590409	0.01171591553288	0.806398913600917	343.224	328.104	342.0367752	106	0	0.239640547340336	-0.273272909402145	0.273272909402145	0.239640547340336	1.14285714285714	1.80952380952381	2.42857142857143	79.9187311383053	9.98400315738407	2.30516387381949	-2.19765774040513	2.32246286873634	-2.23715788001858	9.10299564887033	-0.130100464797511	1.93049528198645	679.696112935147	14.8196264773794	11.6612494275558	13.2472459666705	10.1478670455408	6.83104649020449	7.62404475976184	5.04778006031725	5.96345558910894	3.59478564893578	4.12345116197402	2.55214840478901	2.81648116130813	-1.94	98333.2145865013	14.0165669109829	5.81698370391619	2.90259830922613	131.961738625998	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	58.3945133771806	23.2596371203172	17.817278338449	11.7535258319187	4.79453718407182	27.5488086300716	0	5.00891252395453	5.10140752573972	19.3863996517646	0	70.1969261153809	0	0	0	0	0	15.9299438979493	16.6277772560767	4.79453718407182	0	30.5133026351586	64.1714306577266	0	0	0	32.67	0	4.79453718407182	0	11.9490205584995	0	27.7321291249231	0	11.9326497236452	54.5973036161545	21.0313514236891	0	1.03507439717036	3.43329225459952	11.872085590409	6.12040898998488	3.12314431636852	-0.031514130343495	18.0633943002961	0.741295351473923	1.55948559670782	0	0.176470588235294	21	0	3	0	1	1	2	0	2	2	0	4	2	0	0	0	3	4.1467	86.999	4.52476477739587
CHEMBL2417843	CC(=O)N1N=C(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1c1ccc(Cl)cc1	12.2284423933043	-0.136504212569364	12.2284423933043	0.089902401570178	0.346427300198648	475.379	455.219	474.10141662	164	0	0.239640547389226	-0.354927656251534	0.354927656251534	0.239640547389226	0.96969696969697	1.6969696969697	2.42424242424242	35.496785084886	9.98076927323067	2.30808321274014	-2.19970672744398	2.33733529679611	-2.23744467541435	6.31037304394213	-0.130102060280801	1.37719066080161	1367.70852028969	22.9490185104468	17.7958285728235	19.3076864648604	15.9743668860358	10.5225603563699	11.2784893023884	7.90408837353168	8.77695993447565	5.68967617301114	6.17674959113836	4.05131153128087	4.34364324399191	-3.41	48357842.7324788	21.4364698865476	8.84971612107363	4.42472146457319	201.208992376474	5.31678860400633	0	0	5.90717972935151	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	47.4673480543115	59.6578395310869	46.3476657855443	17.2702265495349	4.79453718407182	57.0984419940354	0	9.99289104490174	5.10140752573972	19.3863996517646	5.31678860400633	100.165418004029	0	0	5.31678860400633	11.3747725493671	0	23.201879780465	21.6117557770239	4.79453718407182	0	30.5133026351586	84.0946559188921	10.0452666274827	10.9029249320811	0	57.59	0	4.79453718407182	0	11.9490205584995	16.4660882504087	39.1162854676129	6.92373719969062	11.2057560955676	72.7964048215393	15.4021746506933	23.201879780465	0	12.1241030790942	16.6176107331976	11.9520650969741	5.59656461340012	-0.089902401570178	23.0830827935242	2.40239254247172	1.53630576513058	0	0.115384615384615	33	1	5	0	1	1	3	1	4	4	1	7	4	0	0	0	5	6.98280000000001	134.3447	5.51999305704285
CHEMBL1684646	CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2c(c1)OCO2	12.0702167579995	-0.447348159496428	12.0702167579995	0.008236553242866	0.624342457078086	353.334	338.214	353.10117058	132	0	0.269590568229854	-0.453595471631644	0.453595471631644	0.269590568229854	1.23076923076923	2.03846153846154	2.80769230769231	16.6969284092757	9.97581245384123	2.32390818123503	-2.20212554946094	2.3885428910927	-2.23783520620481	6.03071966517592	-0.384445667544015	1.67501527816998	940.173850798077	18.2587840661348	13.9158979547093	13.9158979547093	12.5248771432526	8.04376825196309	8.04376825196309	6.05034027173003	6.05034027173003	4.4045899304486	4.4045899304486	3.15406124851896	3.15406124851896	-3.42	1405307.76276785	16.0703648948767	6.14069793372339	2.74830752395033	148.333368162738	9.4737259076001	0	11.4990236665678	12.7001220354513	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	18.1991012053848	17.6961856286202	31.0407444512369	16.6768368807363	19.1915741404896	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	6.79294230609983	63.7057907313908	0	11.4990236665678	9.4737259076001	5.68738627468356	11.4990236665678	0	28.3440306109942	4.79453718407182	10.1143182687656	30.5133026351586	47.565977004971	0	0	0	94.27	4.92331104881767	14.9088554528374	0	24.4293491392829	29.1949817839615	5.563451491697	24.0653838605684	18.1991012053848	12.1327341369232	5.10140752573972	9.4737259076001	10.731067192059	0	22.6330595014497	16.8340103473911	2.12499586781198	1.10078389196715	11.4971534848762	0.458721655328798	1.6202080591161	0	0.222222222222222	26	0	8	0	2	2	2	0	2	6	0	8	3	0	0	0	4	3.0211	92.0764	5.08565684288056
CHEMBL1684645	CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cccc(Cl)c1Cl	12.012564877803	-0.46520492581279	12.012564877803	0.028876886145405	0.578690692788522	378.215	365.111	377.033396636	128	0	0.269590568229908	-0.27327290215414	0.27327290215414	0.269590568229908	1.28	2	2.68	35.4982623552462	9.97844973128968	2.32946617813636	-2.21340955570424	2.38567893092142	-2.24112969599124	6.42087869677147	-0.384445565909037	2.00425769049995	898.456852326726	18.1374637225752	13.1482235386135	14.6600814306504	11.8799178531097	7.44211722946253	8.19804617548098	5.58068665758147	6.36585125733131	3.96365484169914	4.79717523868946	2.79414170349293	3.22792478165447	-2.44	509463.302389918	17.3852076945114	6.81840200336128	3.35833381212295	153.35369919662	0	0	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	47.4673480543115	11.6298185601586	31.0407444512369	26.722103508219	9.71784823288949	40.5081307872708	0	5.00891252395453	5.10140752573972	19.3863996517646	0	73.7510573588735	0	0	0	5.68738627468356	0	23.201879780465	21.5510883048944	4.79453718407182	10.1143182687656	30.5133026351586	47.565977004971	10.0452666274827	0	0	75.81	10.9651518779656	14.9088554528374	0	11.5945660040351	33.3046762365734	0	24.0653838605684	30.331835342308	0	5.10140752573972	23.201879780465	0	12.3744203685368	22.5249462232092	17.4456273590193	1.84111403306178	-0.248636096413874	10.9869873592484	0.389692302847065	1.40807067271353	0	0.176470588235294	25	0	6	0	1	1	2	0	2	4	0	8	3	0	0	0	3	4.5992	95.9734	4.73969005420508
CHEMBL1684642	CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccccc1	11.8924070924666	-0.43409517510708	11.8924070924666	0.016422325102881	0.644566322066933	309.325	294.205	309.11134134	116	0	0.269590568229854	-0.273272909401924	0.273272909401924	0.269590568229854	1.21739130434783	1.95652173913043	2.60869565217391	16.6282485114911	9.98071086682828	2.3105539657669	-2.19763936653164	2.32629034187696	-2.23715966037626	6.03038605001876	-0.384445536728699	1.95511356085394	786.680418486913	16.396976746569	12.5469951309743	12.5469951309743	11.0585506480638	7.23081942311997	7.23081942311997	5.34832516860742	5.34832516860742	3.80753677394609	3.80753677394609	2.70885121327152	2.70885121327152	-3.02	241962.814721373	14.8981562194434	5.99954982026368	2.9623662937148	132.747166742857	0	0	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	42.4645694792313	5.563451491697	31.0407444512369	16.6768368807363	9.71784823288949	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	0	75.8385248683141	0	0	0	5.68738627468356	0	0	21.5510883048944	4.79453718407182	10.1143182687656	30.5133026351586	59.6987111418942	0	0	0	75.81	4.92331104881767	14.9088554528374	0	17.636406833183	17.6959581173937	5.563451491697	24.0653838605684	12.1327341369232	30.331835342308	5.10140752573972	0	0	0	22.3858731911293	16.7693800568386	2.35763993869153	-0.153440833123373	15.8066346646045	0.532500944822374	1.4680787037037	0	0.176470588235294	23	0	6	0	1	1	2	0	2	4	0	6	3	0	0	0	3	3.2924	85.9534	5.05998184499234
CHEMBL2237892	CC(=O)N1N=C(c2cccc3ccccc23)CC1/C=C/c1ccccc1	12.0931846812799	-0.054005102040817	12.0931846812799	0.038936707399009	0.668787213049921	340.426	320.266	340.15756326	128	0	0.239620022630579	-0.27327328712958	0.27327328712958	0.239620022630579	1	1.73076923076923	2.53846153846154	16.1575529854328	9.97221226338761	2.2822912369255	-2.15866035128355	2.26477501990344	-2.28506459073821	6.11889647410722	-0.129102464239018	1.66966551780117	999.656258781058	17.9325106525018	14.6700363004947	14.6700363004947	12.7203466906123	8.80873092036654	8.80873092036654	6.47826266698038	6.47826266698038	4.67863605531392	4.67863605531392	3.41030752680364	3.41030752680364	-3.2	1622390.20308698	16.2782765458807	6.96446124763705	3.15984871969744	152.816136748701	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	84.9484450352071	16.3358999206266	18.9080103143136	11.7535258319187	4.79453718407182	28.4673332678857	0	5.00891252395453	5.10140752573972	19.3863996517646	0	89.9993279117672	0	0	0	0	0	0	22.6696180852247	4.79453718407182	0	24.4714618060106	83.9738324541129	0	16.8484685357635	0	32.67	0	4.79453718407182	0	11.9490205584995	0	23.2594096090907	10.7724484289296	11.9326497236452	36.3982024107697	53.6516501501771	0	0	0	12.0931846812799	8.60138836745799	3.1798941985477	-0.038936707399009	24.5847573947317	4.8446945861678	1.56835081254724	0	0.130434782608696	26	0	3	0	1	1	3	0	3	2	0	3	3	0	0	0	4	4.8781	106.886	4.67612939345949
CHEMBL1684763	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc2c(c1)OCO2	12.2668728741497	-0.147251511715798	12.2668728741497	0.076015264130343	0.687493169494484	358.397	340.253	358.131742436	134	0	0.239640567332389	-0.453595471631644	0.453595471631644	0.239640567332389	1.03703703703704	1.85185185185185	2.74074074074074	16.6967282586158	9.9470979452244	2.3245841318664	-2.20228926841384	2.39291055768357	-2.23783734250866	6.11785715923142	-0.130105462744158	1.55819577699502	1084.61299420993	18.3801044096945	14.8842385858505	14.8842385858505	13.2035099382067	8.95501308254299	8.95501308254299	6.76961114491646	6.76961114491646	5.11493190190407	5.11493190190407	3.82037469417086	3.82037469417086	-3.34	3636963.48544777	15.8792578092936	6.12545394454663	2.6285468854579	156.362056971973	9.4737259076001	0	11.4990236665678	12.7001220354513	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	48.5309365476929	28.4686340575498	18.9080103143136	11.7535258319187	14.2682630916719	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	6.79294230609983	71.7905736680101	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	23.4207195621766	4.79453718407182	0	30.5133026351586	65.7650782103558	0	10.7724484289296	0	51.13	0	4.79453718407182	0	18.7419628645993	6.42082162292601	33.7238358671973	5.3862242144648	11.9326497236452	36.3982024107697	29.3668757995862	9.4737259076001	10.8980494425921	0	12.2668728741497	8.5779033224605	2.98675634605694	1.37854966729065	20.1137133626324	0.659951814058957	1.78486983742548	0	0.181818181818182	27	0	5	0	2	2	3	0	3	4	0	5	2	0	0	0	5	4.2661	102.928	5.67985371388895
CHEMBL1684764	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc2ccccc2c1	12.352656053162	-0.073079176114891	12.352656053162	0.033893245569833	0.449572538167686	364.448	344.288	364.15756326	136	0	0.239640552570519	-0.273272909380723	0.273272909380723	0.239640552570519	0.857142857142857	1.57142857142857	2.39285714285714	16.1575963375667	9.93835300903595	2.31491264224218	-2.20497249471547	2.35176382983837	-2.23788173907243	6.11846193171942	-0.130100119250056	1.58396173704086	1236.23129354092	19.087211190881	15.6700363004947	15.6700363004947	13.7035099382067	9.54676479207913	9.54676479207913	7.26350045521767	7.26350045521767	5.49182812947076	5.49182812947076	4.11504352241143	4.11504352241143	-3.46	5538813.41747259	16.6947353104533	6.60874980797409	2.76140639204202	163.457520083827	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	78.8627718900009	33.1747154180178	18.9080103143136	11.7535258319187	4.79453718407182	33.1637615899814	0	5.00891252395453	5.10140752573972	19.3863996517646	0	96.0560419418566	0	0	0	0	0	0	16.6277772560767	4.79453718407182	0	30.5133026351586	90.0305464842023	0	21.5448968578592	0	32.67	0	4.79453718407182	0	11.9490205584995	6.42082162292601	16.8385879861647	21.5448968578592	11.9326497236452	24.2654682738464	60.6636706846161	5.10140752573972	0	0	12.352656053162	11.1303949088563	3.18581895103721	-0.033893245569833	29.2305833759761	0.71421414399093	1.58689247921391	0	0.12	28	0	3	0	1	1	4	0	4	2	0	3	2	0	0	0	5	5.69060000000001	114.311	6.67778070526608
CHEMBL1684755	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccc(Br)c1	12.1622721797052	-0.065770030234317	12.1622721797052	0.041470196103133	0.58166309636774	393.284	376.148	392.052425264	124	0	0.239640554788325	-0.273272909371579	0.273272909371579	0.239640554788325	1.08	1.84	2.64	79.9187312009709	9.94956483040478	2.31413454018118	-2.20155700129777	2.34804218162744	-2.23787170896077	9.10300346333669	-0.130102102267499	1.7848656652916	990.61242542523	17.3885405781318	13.8159499659351	15.4019465050498	12.1310302931352	8.24173009272745	9.0347283622848	6.21191798653416	7.12759351532585	4.56698002970828	5.06023166842532	3.41383758084983	3.8307829255009	-2.46	874312.796124223	16.0325839915768	6.44849015179405	2.97930304737095	154.643403157734	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	70.5272475141038	28.4686340575498	23.380729830146	11.7535258319187	4.79453718407182	38.3212570590011	0	5.00891252395453	5.10140752573972	19.3863996517646	0	82.3296602523041	0	0	0	0	0	15.9299438979493	16.6277772560767	4.79453718407182	0	30.5133026351586	76.3041647946498	0	10.7724484289296	0	32.67	0	4.79453718407182	0	11.9490205584995	6.42082162292601	21.3113075019971	10.7724484289296	11.9326497236452	36.3982024107697	51.3631867659971	0	1.00658606047766	3.51793123799234	12.1622721797052	8.64251543209876	3.1410962957714	-0.041470196103133	22.5387613795135	0.712342214663643	1.56996539588057	0	0.142857142857143	25	0	3	0	1	1	3	0	3	2	0	4	2	0	0	0	4	5.2999	104.505	4.92154318194671
CHEMBL1684762	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccc(Cl)c1Cl	12.2092209939531	-0.256788548752835	12.2092209939531	0.123815875115478	0.54689266985985	383.278	367.15	382.063968492	130	0	0.239641398090242	-0.273272902144094	0.273272902144094	0.239641398090242	1.03846153846154	1.76923076923077	2.57692307692308	35.4982624075523	9.94841673044543	2.33017003026188	-2.21357962526221	2.39113547721193	-2.24113235383137	6.42103205480152	-0.130097861776215	1.8076111169585	1039.86545379223	18.2587840661348	14.1165641697547	15.6284220617916	12.5585506480638	8.35336206004244	9.1092910060609	6.2999575307679	7.08512213051773	4.67399681315462	5.50751721014494	3.46045514914484	3.89423822730638	-2.36	1320381.26654449	17.0738662987312	6.74720093352789	2.87362539500144	161.382388005856	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	77.7991833966195	22.4022669890882	18.9080103143136	21.7987924594013	4.79453718407182	45.5931929415168	0	5.00891252395453	5.10140752573972	19.3863996517646	0	81.8358402954927	0	0	0	0	0	23.201879780465	16.6277772560767	4.79453718407182	0	30.5133026351586	65.7650782103558	10.0452666274827	10.7724484289296	0	32.67	0	4.79453718407182	0	11.9490205584995	16.4660882504087	27.6110364150943	11.9326497236452	6.06636706846161	36.3982024107697	23.3005087311246	23.201879780465	0	12.5894578292835	12.2092209939531	9.35907148571771	2.72351484420929	-0.123815875115478	19.5256437554616	0.590922461577224	1.51487339380197	0	0.142857142857143	26	0	3	0	1	1	3	0	3	2	0	5	2	0	0	0	4	5.8442	106.825	4.69615622511135
CHEMBL1684753	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccc([N+](=O)[O-])c1	12.1739909297052	-0.427548605862098	12.1739909297052	0.00890087529247	0.512130794420993	359.385	342.249	359.126991404	134	0	0.269278729596491	-0.273272909259023	0.273272909259023	0.269278729596491	1.11111111111111	1.85185185185185	2.62962962962963	16.6282564683299	9.94712751639785	2.3213331129027	-2.19762182213031	2.35089941190892	-2.23863078269333	6.11780263880909	-0.384499676017822	1.76794256281237	1085.4818239416	18.9658908473214	14.7016956693535	14.7016956693535	13.0417138956582	8.64150302564293	8.64150302564293	6.50900877113038	6.50900877113038	4.79933531067908	4.79933531067908	3.54560529079798	3.54560529079798	-3.54	2170947.62757183	16.9031572578641	6.64285886328075	3.05675956745855	155.428831274592	0	0	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	54.5973036161545	16.3358999206266	31.0407444512369	16.6768368807363	9.71784823288949	28.0786994357354	0	5.00891252395453	5.10140752573972	19.3863996517646	0	87.9712590052373	0	0	0	5.68738627468356	0	0	21.5510883048944	4.79453718407182	10.1143182687656	30.5133026351586	71.8314452788174	0	10.7724484289296	0	75.81	4.92331104881767	14.9088554528374	0	17.636406833183	11.984273114623	22.0475849233973	24.0653838605684	12.1327341369232	42.4645694792313	5.10140752573972	0	0	0	22.8584965053806	19.2835657593856	2.49887646738116	-0.192830740320819	20.0849789003377	0.508685752078609	1.45822735575712	0	0.142857142857143	27	0	6	0	1	1	3	0	3	4	0	6	3	0	0	0	4	4.4456	103.4594	5.50445566245355
CHEMBL1684751	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccccc1	12.0890632086168	-0.029936696900983	12.0890632086168	0.028620611824977	0.68338841915291	314.388	296.244	314.141913196	118	0	0.239640549852118	-0.273272909391879	0.273272909391879	0.239640549852118	0.958333333333333	1.66666666666667	2.45833333333333	16.157590692633	9.94967453667687	2.31126369858633	-2.19780281752286	2.33800255193884	-2.23716167908194	6.11765027425441	-0.130101034731731	1.78789764499044	925.486314069345	16.5182970901287	13.5153357621155	13.5153357621155	11.7371834430179	8.14206425369988	8.14206425369988	6.06759604179385	6.06759604179385	4.51787874540157	4.51787874540157	3.37516465892343	3.37516465892343	-2.94	627581.148590846	14.6395921667154	5.92861021233586	2.48071400057047	140.775855552092	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	72.7964048215393	16.3358999206266	18.9080103143136	11.7535258319187	4.79453718407182	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	0	83.9233078049333	0	0	0	0	0	0	16.6277772560767	4.79453718407182	0	30.5133026351586	77.8978123472791	0	10.7724484289296	0	32.67	0	4.79453718407182	0	11.9490205584995	0	23.2594096090907	10.7724484289296	11.9326497236452	36.3982024107697	41.4996099365094	0	0	0	12.0890632086168	8.65053839128244	3.19474153859075	-0.028620611824977	24.6189982783237	0.733731103552532	1.57488142479214	0	0.142857142857143	24	0	3	0	1	1	3	0	3	2	0	3	2	0	0	0	4	4.5374	96.805	5.07262963696098
CHEMBL1684756	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccccc1[N+](=O)[O-]	12.2003632842026	-0.487899659863946	12.2003632842026	0.002888636936256	0.512130794420993	359.385	342.249	359.126991404	134	0	0.274264615122768	-0.273272873274574	0.274264615122768	0.273272873274574	1.07407407407407	1.77777777777778	2.55555555555556	16.6283981339818	9.94182817640346	2.35108643985329	-2.1973502460785	2.37682573637185	-2.24450918716063	6.11828028504977	-0.385474066490333	1.81048143488755	1085.4818239416	18.9658908473214	14.7016956693535	14.7016956693535	13.0585506480638	8.64748608978664	8.64748608978664	6.47283794945647	6.47283794945647	4.82598229101403	4.82598229101403	3.61819989168935	3.61819989168935	-3.54	2190805.31622586	16.9031572578641	6.64285886328075	2.94943794389716	155.428831274592	0	0	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	54.5973036161545	16.8388154973912	24.9743773827752	22.2402883724333	9.71784823288949	28.0786994357354	0	5.00891252395453	5.10140752573972	19.3863996517646	0	87.9712590052373	0	0	0	5.68738627468356	0	0	21.5510883048944	4.79453718407182	10.1143182687656	30.5133026351586	71.8314452788174	0	10.7724484289296	0	75.81	10.9651518779656	14.9088554528374	0	11.5945660040351	11.984273114623	22.0475849233973	17.9990167921068	18.1991012053848	42.4645694792313	5.10140752573972	0	0	0	23.2332472499509	19.4817940606505	2.19943667590493	-0.242233612580834	19.9708560606928	0.42900888133031	1.4278906840514	0	0.142857142857143	27	0	6	0	1	1	3	0	3	4	0	6	3	0	0	0	4	4.4456	103.4594	5.45099673797421
CHEMBL2237656	CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccco1	11.9692715419501	-0.169936696900983	11.9692715419501	0.081817890736541	0.714307103965771	304.349	288.221	304.121177752	114	0	0.239752659785784	-0.467058848188832	0.467058848188832	0.239752659785784	1.1304347826087	1.95652173913043	2.73913043478261	16.3349635103598	9.96951529031754	2.33046131783587	-2.17034688379698	2.34070034209447	-2.23420586050156	6.11725700466703	-0.130442468967674	1.79650844741508	891.388316909723	15.8111903089421	12.7688835142001	12.7688835142001	11.2371834430179	7.62654885806585	7.62654885806585	5.67233201641533	5.67233201641533	4.2051405223824	4.2051405223824	3.1429130879292	3.1429130879292	-2.88	413656.283372423	13.7603060308186	5.39245127534156	2.32262283949962	133.570184816169	4.41715093705335	11.8020882480224	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	42.4645694792313	22.9051825658528	18.9080103143136	11.9748479984098	9.21168812112517	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	0	72.184165522365	0	0	0	0	0	0	16.6277772560767	4.79453718407182	0	30.710098562336	70.3790250745866	0	10.7724484289296	0	45.81	0	4.79453718407182	0	11.9490205584995	6.42082162292601	22.4216081278069	17.31887393811	6.26316299563906	30.331835342308	29.3668757995862	4.41715093705335	5.50229804421769	0	11.9692715419501	8.42977904278996	1.98778344671202	0.681317922230621	17.9472686759889	2.28239990131855	1.53321475812547	0	0.157894736842105	23	0	4	0	1	1	2	1	3	3	0	4	2	0	0	0	4	4.1304	89.071	4.74472749489669
CHEMBL1684635	CC(=O)N1N=C(c2ccccc2)CC1c1ccc(N(C)C)cc1	11.9924070924666	-0.029984042999916	11.9924070924666	0.028779289493576	0.870471984397912	307.397	286.229	307.168462292	118	0	0.239640547413495	-0.377661194690824	0.377661194690824	0.239640547413495	1.08695652173913	1.73913043478261	2.30434782608696	16.1575926971551	9.9796699451562	2.30686745211891	-2.21164314537817	2.3293457364923	-2.23906771508194	6.02586056126111	-0.130100574468957	1.89207340964643	720.039761882641	16.396976746569	13.7304985500465	13.7304985500465	11.0585506480638	7.76009824244978	7.76009824244978	5.98218825082834	5.98218825082834	4.13426646926035	4.13426646926035	2.85983796748954	2.85983796748954	-2.62	243144.904189009	15.2823999309993	6.24440550580449	3.11081526629158	136.583908919354	4.89990973085048	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	42.4645694792313	23.2596371203172	33.1272890626546	11.7535258319187	4.79453718407182	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	18.9952536962049	65.7242065995485	0	0	4.89990973085048	5.68738627468356	0	0	30.7231212214311	4.79453718407182	0	30.5133026351586	59.6987111418942	0	0	0	35.91	0	4.79453718407182	0	11.9490205584995	0	28.9467958837743	0	11.9326497236452	44.4271793076624	34.2667855304366	0	0	0	14.0549748572268	6.16734205719325	4.29115931570567	-0.029984042999916	18.3402546109761	0.740976473922902	1.5680787037037	4.0338646909381	0.263157894736842	23	0	4	0	1	1	2	0	2	3	0	4	3	0	0	0	3	3.4502	93.626	5.10347378251045
CHEMBL1542147	CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2	12.0032800296044	-0.113698034769464	12.0032800296044	0.070742630385487	0.856289779189332	308.337	292.209	308.116092372	116	0	0.239640564820545	-0.453595471631644	0.453595471631644	0.239640564820545	1.1304347826087	1.91304347826087	2.69565217391304	16.6967217908692	9.97887203657292	2.31843590440465	-2.20212800780548	2.38589695041885	-2.23783291918019	6.02598133997279	-0.130104826070453	1.67786761865059	786.108636762207	15.8111903089421	12.7295380474712	12.7295380474712	11.2203466906123	7.54432948002004	7.54432948002004	5.6089275423935	5.6089275423935	4.12140620332411	4.12140620332411	2.98562267957993	2.98562267957993	-2.82	406041.527702453	13.8162920342058	5.42615560549064	2.43871657774283	133.680392440238	9.4737259076001	0	11.4990236665678	12.7001220354513	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	36.3982024107697	23.2596371203172	13.3445588226166	11.7535258319187	14.2682630916719	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	6.79294230609983	59.6578395310869	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	23.4207195621766	4.79453718407182	0	30.5133026351586	53.6323440734326	0	0	0	51.13	0	4.79453718407182	0	18.7419628645993	6.42082162292601	28.3376116527325	6.92373719969062	5.00891252395453	48.5309365476929	5.10140752573972	9.4737259076001	10.7921969063618	0	12.0032800296044	6.09296438019652	2.96258453535735	1.39174468565612	15.6259899048896	0.683767006802721	1.7808058844648	0	0.222222222222222	23	0	5	0	2	2	2	0	2	4	0	5	2	0	0	0	4	3.1129	85.4220000000001	5.05109823902979
CHEMBL1684636	CC(=O)N1N=C(c2ccccc2)CC1c1cccc(Cl)c1Cl	11.9456281494079	-0.223235071806501	11.9456281494079	0.118543241370622	0.784570318497086	333.218	319.106	332.048318428	112	0	0.239641395578374	-0.273272902154361	0.273272902154361	0.239641395578374	1.13636363636364	1.86363636363636	2.54545454545455	35.4982619994908	9.98169845027642	2.32423400224999	-2.2134134424883	2.38238574370678	-2.24112685927393	6.42085648656463	-0.13009722103133	1.99964986121004	743.579086957523	15.6898699653825	11.9618636313754	13.4737215234123	10.5753874004694	6.94267845751948	7.69860740353793	5.13927392824494	5.92443852799477	3.68047111457465	4.51399151156497	2.6257031345539	3.05948621271544	-1.84	146729.424032082	15.070998449087	6.10935150120047	2.74215678166352	138.70072347412	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	65.6664492596963	17.1932700518556	13.3445588226166	21.7987924594013	4.79453718407182	34.8207445125872	0	5.00891252395453	5.10140752573972	19.3863996517646	0	69.7031061585695	0	0	0	0	0	23.201879780465	16.6277772560767	4.79453718407182	0	30.5133026351586	53.6323440734326	10.0452666274827	0	0	32.67	0	4.79453718407182	0	11.9490205584995	16.4660882504087	16.8385879861647	11.9326497236452	6.06636706846161	42.4645694792313	5.10140752573972	23.201879780465	0	12.4162871848481	11.9456281494079	6.93013196019148	2.6993430335097	-0.118543241370622	15.0651084752678	0.614737654320988	1.5028623393802	0	0.176470588235294	22	0	3	0	1	1	2	0	2	2	0	5	2	0	0	0	3	4.691	89.319	4.50100063641985
CHEMBL193585	CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1	11.8254703640716	-0.023347978080121	11.8254703640716	0.003616780045351	0.818026417479362	264.328	248.2	264.126263132	100	0	0.239640547340275	-0.273272909402145	0.273272909402145	0.239640547340275	1.05	1.65	2.25	16.1575843449664	9.98409645494111	2.30423220732597	-2.19764134583914	2.31881385862762	-2.23715746995752	6.02564384012143	-0.130100394831534	1.94121039040013	634.554284491235	13.9493829893763	11.3606352237362	11.3606352237362	9.75402019542349	6.73138065117692	6.73138065117692	4.90691243927089	4.90691243927089	3.5243530468216	3.5243530468216	2.54041264433249	2.54041264433249	-2.42	69624.7276119665	12.6055717357667	5.29091651894338	2.34514094749367	118.094191020357	0	0	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	60.6636706846161	11.126902983394	13.3445588226166	11.7535258319187	4.79453718407182	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	0	71.7905736680101	0	0	0	0	0	0	16.6277772560767	4.79453718407182	0	30.5133026351586	65.7650782103558	0	0	0	32.67	0	4.79453718407182	0	11.9490205584995	0	23.2594096090907	0	11.9326497236452	60.6636706846161	5.10140752573972	0	0	0	11.8254703640716	6.11096371882086	3.17056972789116	-0.023347978080121	20.0959275006299	0.757546296296296	1.56287037037037	0	0.176470588235294	20	0	3	0	1	1	2	0	2	2	0	3	2	0	0	0	3	3.3842	79.2990000000001	5.06098022355133
CHEMBL1449501	CC(=O)N1N=C(c2ccco2)CC1c1ccc(Br)cc1	11.7908071932477	-0.069930673658352	11.7908071932477	0.068796296296297	0.840412849243896	333.185	320.081	332.016039756	102	0	0.239642273379109	-0.46301202976061	0.46301202976061	0.239642273379109	1.35	2.1	2.7	79.9187311237476	10.0092018413763	2.31686212468552	-2.19927566849258	2.32796110611269	-2.23747991761411	9.10299461534441	-0.130100435157738	1.92649913275073	647.022853997862	14.1125196961929	10.9147971796404	12.5007937187551	9.64786704554084	6.31553109457046	7.10852936412781	4.6590560767262	5.57473160551789	3.29337262430278	3.82203813734101	2.33666457956485	2.60099733608396	-1.88	64753.8597909575	13.1192727531432	5.24627551020408	2.40808009334187	124.756067890075	4.41715093705335	11.4719324216451	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	28.0626780348726	29.8289197655434	17.817278338449	12.305003824787	9.21168812112517	27.5488086300716	0	5.00891252395453	5.10140752573972	19.3863996517646	0	58.4577838328126	0	0	0	0	0	15.9299438979493	16.6277772560767	4.79453718407182	0	30.710098562336	56.6526433850342	0	0	0	45.81	0	4.79453718407182	0	11.9490205584995	6.42082162292601	21.5081034291746	11.9326497236452	6.26316299563906	36.3982024107697	21.0313514236891	4.41715093705335	6.38718390442597	3.41726073165084	11.7908071932477	5.9340980489418	1.86743043745276	0.64845976893844	11.5677808248082	2.27543855765447	1.52820719954649	0	0.2	20	0	4	0	1	1	1	1	2	3	0	5	2	0	0	0	3	3.7397	79.265	4.37540854087315
CHEMBL1353302	CC(=O)N1N=C(c2ccco2)CC1c1ccc(C)cc1	11.8000664525069	-0.058211923658352	11.8000664525069	0.047962962962964	0.838633771799798	268.316	252.188	268.121177752	102	0	0.239642273351759	-0.46301202976061	0.46301202976061	0.239642273351759	1.3	2.05	2.65	16.3335430524859	9.99738333070334	2.31653623493172	-2.20024843778803	2.3234861366493	-2.23774140281772	6.00465498812388	-0.130100139867884	1.92649913275073	641.62621293199	14.1125196961929	11.5368327066312	11.5368327066312	9.64786704554084	6.62654885806585	6.62654885806585	5.01818845567983	5.01818845567983	3.50071779996637	3.50071779996637	2.44033716739664	2.44033716739664	-2.36	64753.8597909575	12.6625816219445	4.96227458568709	2.24514640638864	117.253462398831	4.41715093705335	11.4719324216451	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	29.8289197655434	24.6199228283108	13.3445588226166	12.305003824787	9.21168812112517	11.6188647321222	0	5.00891252395453	5.10140752573972	26.3101368514552	0	59.5485158086771	0	0	0	0	0	0	16.6277772560767	4.79453718407182	6.92373719969062	36.273550054033	52.1799238692018	0	0	0	45.81	0	4.79453718407182	0	11.9490205584995	6.42082162292601	17.0353839133421	12.4871886913876	11.2720755195936	19.0564713366138	29.3668757995862	4.41715093705335	5.38005579701016	0	11.8000664525069	5.96112292139078	3.11127729486857	0.669437778197699	11.8627291719157	2.29694302721088	3.58503422356597	0	0.25	20	0	4	0	1	1	1	1	2	3	0	4	2	0	0	0	3	3.28562	76.3020000000001	4.67345933148344
CHEMBL1684770	CC(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1	11.7740033523698	-0.106604938271605	11.7740033523698	0.091198034769463	0.846893897324333	288.734	275.63	288.066555336	102	0	0.23964227339109	-0.46301202976061	0.46301202976061	0.23964227339109	1.35	2.1	2.7	35.4956913528515	10.0088159123976	2.31696641672779	-2.19901428782294	2.32755178381518	-2.23743954751817	6.30099100242654	-0.130100096417361	1.92649913275073	647.022853997862	14.1125196961929	10.9147971796404	11.6707261256589	9.64786704554084	6.31553109457046	6.69349556757969	4.6590560767262	5.09549185719818	3.29337262430278	3.54534893964226	2.33666457956485	2.46265273723459	-2.07	64753.8597909575	12.9383712461755	5.13324085850813	2.34296922314872	121.191786511316	4.41715093705335	11.4719324216451	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	23.7336740271557	29.8289197655434	18.367192136358	12.305003824787	9.21168812112517	23.2198046223547	0	5.00891252395453	5.10140752573972	19.3863996517646	0	59.0076976307215	0	0	0	0	0	11.6009398902325	16.6277772560767	4.79453718407182	0	30.710098562336	52.1799238692018	5.02263331374133	0	0	45.81	0	4.79453718407182	0	11.9490205584995	17.2037023555418	11.2751364944677	11.9326497236452	6.26316299563906	36.3982024107697	5.10140752573972	16.0180908272859	5.35894468589905	5.90299981971158	11.7740033523698	6.55940323969094	1.7917186318972	0.610388566949414	11.0325041948725	2.23641192771875	1.51140335866857	0	0.2	20	0	4	0	1	1	1	1	2	3	0	5	2	0	0	0	3	3.6306	76.575	4.40860144871875
CHEMBL1684772	CC(=O)N1N=C(c2ccco2)CC1c1ccc(N(C)C)cc1	11.9000664525069	-0.075173847316705	11.9000664525069	0.066442376333249	0.874611193494182	297.358	278.206	297.147726848	114	0	0.239642273415481	-0.46301202976061	0.46301202976061	0.239642273415481	1.27272727272727	2	2.54545454545455	16.3335485382612	10.0027551361521	2.31782907883424	-2.2110909177386	2.33043891093121	-2.23906304263327	6.00483847544322	-0.130100454188146	1.88425092791485	687.203946676102	15.6898699653825	12.9840463021312	12.9840463021312	10.5585506480638	7.24458284681574	7.24458284681574	5.59346426723728	5.59346426723728	3.83285344462734	3.83285344462734	2.64634849697994	2.64634849697994	-2.56	160158.743774723	14.3803193918467	5.67399309804531	2.61697369063916	129.37823818343	9.31706066790382	11.4719324216451	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	12.1327341369232	29.8289197655434	33.1272890626546	12.305003824787	9.21168812112517	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	18.9952536962049	53.9850643169802	0	0	4.89990973085048	5.68738627468356	0	0	30.7231212214311	4.79453718407182	0	30.710098562336	52.1799238692018	0	0	0	49.05	0	4.79453718407182	0	11.9490205584995	6.42082162292601	22.7227701880257	6.92373719969062	11.2720755195936	31.1279878331281	29.3668757995862	4.41715093705335	5.40484918543991	0	13.9476342172672	5.98581427941547	3.01045424960108	0.654540658856135	11.8355182875619	2.28131802721088	1.53746645880574	4.00907130250835	0.294117647058824	22	0	5	0	1	1	1	1	2	4	0	5	3	0	0	0	3	3.0432	85.8920000000001	4.778064400172
CHEMBL1684769	CC(=O)N1N=C(c2ccco2)CC1c1ccc([N+](=O)[O-])cc1	11.8000664525069	-0.452432235239775	11.8000664525069	0.016942922230621	0.643493316668501	299.286	286.182	299.090605896	112	0	0.268944496766066	-0.46301202976061	0.46301202976061	0.268944496766066	1.36363636363636	2.09090909090909	2.63636363636364	16.6282643163759	10.004421481065	2.32043715475079	-2.19725088391534	2.33019615917643	-2.23783555919299	6.00474639835525	-0.384450118484419	1.89959090136375	734.657869570502	15.6898699653825	11.8005428830589	11.8005428830589	10.5585506480638	6.71530402748594	6.71530402748594	4.95614686132241	4.95614686132241	3.52727417581091	3.52727417581091	2.46992222387001	2.46992222387001	-2.96	160158.743774723	13.997437580419	5.43666144117334	2.48057809109353	125.541496006934	4.41715093705335	11.4719324216451	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	12.1327341369232	17.6961856286202	25.4772929595399	17.2283148736047	14.1349991699428	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	0	64.0993825857457	0	0	0	5.68738627468356	0	0	21.5510883048944	4.79453718407182	10.1143182687656	30.710098562336	52.1799238692018	0	0	0	88.95	4.92331104881767	14.9088554528374	0	17.636406833183	17.8927540445712	5.563451491697	24.0653838605684	30.5286312694855	0	5.10140752573972	4.41715093705335	5.32220455734074	0	22.0671793870211	16.425652659046	1.49810857058873	0.431083868732679	9.42934758236526	2.05562358276644	1.43746645880574	0	0.2	22	0	7	0	1	1	1	1	2	5	0	7	3	0	0	0	3	2.8854	78.2194	4.67080558491155
CHEMBL1684779	CC(=O)N1N=C(c2ccco2)CC1c1ccc2c(c1)OCO2	11.9109393896448	-0.160092592592593	11.9109393896448	0.10720096371882	0.854794249533936	298.298	284.186	298.095356928	112	0	0.239642290823229	-0.463012029760461	0.463012029760461	0.239642290823229	1.27272727272727	2.13636363636364	2.90909090909091	16.6967436781512	10.0017856945423	2.32824856830901	-2.20151282721901	2.38629070219402	-2.23782858436501	6.00497695352179	-0.130104706836654	1.67995251874441	751.51122850463	15.1040835277556	11.9830857995558	11.9830857995558	10.7203466906123	7.028814084386	7.028814084386	5.22020355880245	5.22020355880245	3.8199931786911	3.8199931786911	2.77213320907034	2.77213320907034	-2.76	252224.090357438	12.941516484654	4.90656240361098	2.03746207414747	126.474721704315	13.8908768446534	11.4719324216451	11.4990236665678	12.7001220354513	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	6.06636706846161	29.8289197655434	13.3445588226166	12.305003824787	18.6854140287253	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	6.79294230609983	47.9186972485185	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	23.4207195621766	4.79453718407182	0	30.710098562336	46.1135568007402	0	0	0	64.27	0	4.79453718407182	0	18.7419628645993	17.9305808750844	17.0246483277516	11.9326497236452	6.26316299563906	30.331835342308	5.10140752573972	13.8908768446534	16.1261291573052	0	11.9109393896448	5.91143660241874	1.72928051776266	2.0087641723356	9.20315830845908	2.20495932361823	1.73866586178906	0	0.25	22	0	6	0	2	2	1	1	2	5	0	6	2	0	0	0	4	2.7059	77.688	4.77702355010661
CHEMBL1684778	CC(=O)N1N=C(c2ccco2)CC1c1cccc(Cl)c1Cl	11.8532875094482	-0.26962962962963	11.8532875094482	0.155001574703955	0.827730146597802	323.179	311.083	322.027582984	108	0	0.23964312159758	-0.463012029729703	0.463012029729703	0.23964312159758	1.33333333333333	2.14285714285714	2.80952380952381	35.4982619215039	10.0060674057061	2.33399672855668	-2.21280368593106	2.38293895467954	-2.24112143996893	6.42082113577071	-0.130097100161889	1.99909972791759	710.468626311563	14.9827631841959	11.21541138346	12.7272692754969	10.0753874004694	6.42716306188545	7.1830920079039	4.75054994465388	5.53571454440372	3.37905808994164	4.21257848693197	2.41221366404431	2.84599674220585	-1.78	96071.92302268	14.1696580413797	5.54305093607352	2.5661411873991	131.495052738197	4.41715093705335	11.4719324216451	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	35.3346139173882	23.7625526970818	13.3445588226166	22.3502704522697	9.21168812112517	34.8207445125872	0	5.00891252395453	5.10140752573972	19.3863996517646	0	57.9639638760012	0	0	0	0	0	23.201879780465	16.6277772560767	4.79453718407182	0	30.710098562336	46.1135568007402	10.0452666274827	0	0	45.81	0	4.79453718407182	0	11.9490205584995	22.2263356692831	11.2751364944677	11.9326497236452	18.3958971325623	18.1991012053848	5.10140752573972	27.6190307175184	5.35585843236472	12.3357728559531	11.8532875094482	6.70200299718653	1.50084719072814	0.499535934744268	8.72210531795023	2.11389522269813	1.47225009448224	0	0.2	21	0	4	0	1	1	1	1	2	3	0	6	2	0	0	0	3	4.284	81.5850000000001	4.21317762050081
CHEMBL1684768	CC(=O)N1N=C(c2ccco2)CC1c1cccc(O)c1	11.7555574452003	-0.208611111111112	11.7555574452003	0.138982426303855	0.911926010186899	270.288	256.176	270.100442308	102	0	0.239642290684333	-0.507954978579513	0.507954978579513	0.239642290684333	1.4	2.25	2.9	16.3336043002796	10.0051625885914	2.31916940404188	-2.19970568195682	2.33419637351628	-2.23744284387276	6.0047690791038	-0.130106284106016	1.94972320968965	661.517966495699	14.1125196961929	10.9840463021312	10.9840463021312	9.64786704554084	6.35015565581583	6.35015565581583	4.70249139993132	4.70249139993132	3.29357807678821	3.29357807678821	2.38380111608295	2.38380111608295	-2.56	63865.8531260889	12.472616979119	4.84548463862036	2.17878774819414	115.68275403663	9.52367833189405	17.2214442549291	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	12.1327341369232	29.8289197655434	13.3445588226166	12.305003824787	14.3182155159659	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	0	53.9850643169802	0	5.74951183328391	0	0	5.74951183328391	0	21.7343046509174	4.79453718407182	0	30.710098562336	52.1799238692018	0	0	0	66.04	0	9.90106457891253	0	17.6985323917834	12.1810690418005	11.2751364944677	11.9326497236452	30.5286312694855	12.1327341369232	5.10140752573972	4.41715093705335	5.33528470647518	0	11.7555574452003	15.3684517510708	1.58708238851096	0.704863604392375	10.2918628485345	2.14700307592173	1.47656084656085	0	0.2	20	1	5	0	1	1	1	1	2	4	1	5	2	0	0	0	3	2.6828	73.2298	4.78146449478347
CHEMBL1684767	CC(=O)N1N=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1	11.8180574452003	-0.453515684051398	11.8180574452003	0.006990137104224	0.643493316668501	299.286	286.182	299.090605896	112	0	0.269278729662242	-0.463012029760334	0.463012029760334	0.269278729662242	1.40909090909091	2.22727272727273	2.86363636363636	16.6282742947529	10.0019839053723	2.32520398681163	-2.19684161209082	2.33613174540447	-2.23862154083686	6.00487846767203	-0.384499582079901	1.95337114289011	751.907869570502	15.6898699653825	11.8005428830589	11.8005428830589	10.5585506480638	6.71530402748594	6.71530402748594	4.95960118501636	4.95960118501636	3.50439658746611	3.50439658746611	2.49736380569745	2.49736380569745	-2.96	159283.320141724	13.997437580419	5.43666144117334	2.48057809109353	125.541496006934	4.41715093705335	11.4719324216451	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	12.1327341369232	17.6961856286202	25.4772929595399	17.2283148736047	14.1349991699428	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	0	64.0993825857457	0	0	0	5.68738627468356	0	0	21.5510883048944	4.79453718407182	10.1143182687656	30.710098562336	52.1799238692018	0	0	0	88.95	4.92331104881767	14.9088554528374	0	17.636406833183	23.4562055362681	0	30.3285468562074	24.2654682738464	0	5.10140752573972	4.41715093705335	5.31466742252457	0	22.2804330088836	16.5592463119826	1.31839157113463	0.372447299907618	9.41489723278098	1.9909797630153	1.41560405643739	0	0.2	22	0	7	0	1	1	1	1	2	5	0	7	3	0	0	0	3	2.8854	78.2194	4.69940451611004
CHEMBL1684765	CC(=O)N1N=C(c2ccco2)CC1c1ccccc1	11.7331297241119	-0.059806311413454	11.7331297241119	0.042777777777778	0.826654915893449	254.289	240.177	254.105527688	96	0	0.239642273342258	-0.46301202976061	0.46301202976061	0.239642273342258	1.26315789473684	2.05263157894737	2.68421052631579	16.3335418210762	10.0094158332753	2.3154266347711	-2.19701042467073	2.32008939468675	-2.23715333761843	6.00459711143556	-0.130100274234179	1.937242127661	602.340516333037	13.2422762081898	10.6141829758208	10.6141829758208	9.25402019542349	6.21586525554289	6.21586525554289	4.51818845567983	4.51818845567983	3.22294002218859	3.22294002218859	2.3269231738229	2.3269231738229	-2.36	45837.0195643672	11.7148033671646	4.72335362389417	2.16747730783166	110.888520284434	4.41715093705335	11.4719324216451	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	30.331835342308	17.6961856286202	13.3445588226166	12.305003824787	9.21168812112517	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	0	60.0514313854418	0	0	0	0	0	0	16.6277772560767	4.79453718407182	0	30.710098562336	58.2462909376634	0	0	0	45.81	0	4.79453718407182	0	11.9490205584995	6.42082162292601	17.0353839133421	11.9326497236452	6.26316299563906	42.4645694792313	5.10140752573972	4.41715093705335	5.36094057067271	0	11.7331297241119	5.92943594104308	1.90005479969766	0.666750283446712	13.5828760393046	2.29455451625094	1.53225812547241	0	0.2	19	0	4	0	1	1	1	1	2	3	0	4	2	0	0	0	3	2.9772	71.5650000000001	4.67121279964547
CHEMBL1684766	CC(=O)N1N=C(c2ccco2)CC1c1ccccc1[N+](=O)[O-]	11.8444297996977	-0.500740740740741	11.8444297996977	0.018847316704459	0.643493316668501	299.286	286.182	299.090605896	112	0	0.274264633156296	-0.463012029605704	0.463012029605704	0.274264633156296	1.36363636363636	2.13636363636364	2.77272727272727	16.6284173505952	9.99018799590782	2.35459811538927	-2.19659703053768	2.36630289223187	-2.24449612185482	6.00595062170963	-0.385474125355636	2.01423507095759	751.907869570502	15.6898699653825	11.8005428830589	11.8005428830589	10.5753874004694	6.72128709162964	6.72128709162964	4.92343036334246	4.92343036334246	3.53104356780105	3.53104356780105	2.56995840658882	2.56995840658882	-2.96	160882.545849648	13.997437580419	5.43666144117334	2.36664867815536	125.541496006934	4.41715093705335	11.4719324216451	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	12.1327341369232	18.1991012053848	19.4109258910782	22.7917663653017	14.1349991699428	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	0	64.0993825857457	0	0	0	5.68738627468356	0	0	21.5510883048944	4.79453718407182	10.1143182687656	30.710098562336	52.1799238692018	0	0	0	88.95	10.9651518779656	14.9088554528374	0	11.5945660040351	23.4562055362681	0	24.2621797877458	30.331835342308	0	5.10140752573972	4.41715093705335	5.30476103867473	0	22.6098964632149	16.7617017825649	1.04722411186697	0.288927154195012	9.37384810405644	1.89504062736206	1.38526738473167	0	0.2	22	0	7	0	1	1	1	1	2	5	0	7	3	0	0	0	3	2.8854	78.2194000000001	4.72170379190873
CHEMBL2071236	CC(=O)NCCc1cn(C2=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C2=O)c2ccccc12	13.6659126548155	-0.508109591977287	13.6659126548155	0.099352376949536	0.444190361878928	448.563	416.307	448.236207504	174	0	0.225185067477605	-0.503819618081516	0.503819618081516	0.225185067477605	1.15151515151515	1.84848484848485	2.51515151515152	16.2742589495423	9.83464195707379	2.36018442675054	-2.23850492755768	2.35117119465646	-2.27559891058686	6.3583927882406	-0.118568368094351	2.03217704851137	1205.93191828908	24.2837280925172	19.9890510714651	19.9890510714651	15.6288054130842	11.3357210229709	11.3357210229709	8.92846138736054	8.92846138736054	6.07442263834428	6.07442263834428	4.33404767514834	4.33404767514834	-3.41	17322520.2681068	24.2367299598037	10.0261023889813	4.99888539350995	194.220121718231	14.9904156466384	5.69703931305583	5.75916487165618	17.4736696220814	0	0	14.3836115522155	0	0	0	36.7719630419786	57.5814010741699	30.6246659217503	11.0898052476855	19.4901389470562	34.0736338672183	0	9.88388825179769	5.91790604616139	53.8811508672311	6.54475640591258	64.5802619058544	0	0	5.31678860400633	0	0	0	33.692053070626	20.8044331751415	5.91790604616139	53.0237807360021	59.0168104141574	0	16.5999642451369	0	88.4	11.5424098180211	19.4901389470562	0	34.4515790950722	19.3863996517646	22.8871980467041	12.4968417297599	11.490836847482	51.2335234445314	11.3928087108402	0	1.76711739942891	0	37.8932129097174	14.3782726222031	3.65755373371533	-1.62322974967702	7.68594077763769	5.96708928980179	9.4407096838394	0	0.37037037037037	33	2	6	1	0	1	1	1	2	5	2	6	8	0	0	0	3	4.89730000000001	130.7135	4.85698519974591
CHEMBL4287662	CC(=O)N[C@@H]1C[C@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O	13.2588180927151	-0.860736335690791	13.2588180927151	0.097152360025737	0.254299050469518	498.539	472.331	498.190319932	188	0	0.252133460123358	-0.507941179788823	0.507941179788823	0.252133460123358	1.16216216216216	1.97297297297297	2.78378378378378	16.5251955898915	9.96353680081379	2.38992076955898	-2.38899503826529	2.46059748072422	-2.52779059564436	6.30138706556293	-0.15227868120888	1.6250837313224	1784.24288500706	25.5846930008384	20.3314521813504	20.3314521813504	17.8294075958929	12.4385505574667	12.4385505574667	10.0810386305689	10.0810386305689	7.83307334460233	7.83307334460233	6.33303927309029	6.33303927309029	-4.08	463007924.08265	22.1431768542001	7.70840323982785	3.04200028308978	210.548893713172	35.1345731202327	18.0813793917671	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	18.1991012053848	36.7526569652341	46.9509128040047	34.259360861442	24.5389921116251	55.4260591870272	0	20.1846553767512	0	51.2907272035993	0	53.5914724626253	0	5.74951183328391	10.6335772080127	0	5.74951183328391	0	49.8282660217676	16.0761565437844	0	42.4176373605079	42.4645694792313	0	43.6116997283242	0	128.61	24.4776747753794	19.8021291578251	0	17.5638712919869	18.5290295205356	49.1751512200212	6.92373719969062	19.0564713366138	34.8989349900994	15.6175557289599	4.73686295380005	8.40167139077853	0	28.756561122607	30.5464556131732	4.93590816235432	-0.281928339951427	12.625948210659	-1.62127850626273	3.63666234664205	0	0.285714285714286	37	5	9	0	2	2	3	2	5	6	5	9	2	0	1	1	7	3.551	139.4542	5.44369749923271
CHEMBL4277459	CC(=O)N[C@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	13.2932354688445	-1.15801705404384	13.2932354688445	0.067462257426182	0.341456515883672	480.524	456.332	480.179755248	180	0	0.252133443346668	-0.385928769927005	0.385928769927005	0.252133443346668	1.08333333333333	1.77777777777778	2.52777777777778	16.5541086146437	9.92691413403461	2.52260316502279	-2.46524772046751	2.52717168767252	-2.5975151791479	6.30517332547336	-0.249114944340067	1.67154642042044	1832.17512764502	24.5073427316488	19.8314521813504	19.8314521813504	17.3977025983106	12.321493967352	12.321493967352	10.3378565355125	10.3378565355125	8.39672355018075	8.39672355018075	7.09405297320585	7.09405297320585	-3.88	373628111.506532	20.326238682508	6.45778874246133	2.18487016727827	204.958800294042	29.6111668522361	12.3318675584832	5.72498559397025	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	36.3982024107697	24.6199228283108	41.4342120863884	33.67209519131	19.4324647167844	55.4260591870272	0	19.7677765035954	0	50.9117464098212	0	59.6578395310869	0	0	10.6335772080127	0	0	0	38.2008933660227	21.8011421377547	0	42.4176373605079	48.5309365476929	0	43.6116997283242	0	97.52	24.0986939816014	14.6956017629844	0	11.814359458703	12.9655780288386	54.7386027117182	6.92373719969062	0	37.2555725419987	37.9668777089802	4.73686295380005	11.1259776549509	0	25.4356737031424	21.6984617825423	4.30674154383976	-0.2623873501038	15.6659319051376	-1.04620454354581	3.82580530403672	0	0.285714285714286	36	3	8	0	3	3	3	2	5	6	3	8	1	0	1	1	8	3.6166	135.6147	6.79588001734408
CHEMBL4282471	CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc1.O=C(O)C(F)(F)F	12.0311037907352	-5.08333333333333	12.0311037907352	0.128185924929092	0.11508163774397	576.532000000001	549.316	576.194417244	218	0	0.490240318307003	-0.474581172025603	0.490240318307003	0.474581172025603	0.804878048780488	1.31707317073171	1.85365853658537	19.4135073558402	10.1253682702159	2.37845272117633	-2.09107711237594	2.22176527097499	-2.20550644301892	5.90701530326899	-0.192465829106175	7.44705654186629E-07	1334.78878364938	30.4156383156272	21.6576707795254	21.6576707795254	19.3664309639936	11.9815258281452	11.9815258281452	8.319549157871	8.319549157871	5.00628966771111	5.00628966771111	3.12378163740812	3.12378163740812	-5.05	484811786.483312	32.1635790420072	15.5180933702248	12.1215410398503	231.524789138269	21.0568932068597	0	0	23.669878469041	0	12.1456038053953	19.5908645769928	20.2425908240874	13.1712451430245	0	12.1327341369232	55.3062127250833	48.5878343329034	5.69392799484846	42.6631742989297	46.7013425810435	0	15.4480536400156	0	38.7833222088381	15.950365812019	60.7941471877676	0	11.2573794865455	21.4304624101402	36.1817432480616	0	0	50.1488804549623	19.1781487362873	0	32.6070236913947	60.7941471877676	0	11.2573794865455	0	182.64	18.0527835347468	27.5548566952399	0	24.656002704555	30.1647550762056	16.944765761229	6.92373719969062	42.0087755120423	24.2654682738464	25.9183228539134	15.1083176036898	31.7361111111111	0	51.8384918598004	24.2512185959499	5.29944467450098	-3.06967167494621	16.3081012210141	-1.90691048955571	1.45988136879203	0	0.230769230769231	41	6	12	0	0	0	2	1	3	8	6	15	10	0	0	0	3	4.4832	142.2141	4.32513885926219
CHEMBL4290831	CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)n2)cc1.Cl	12.1568925564761	-0.389376622786967	12.1568925564761	0	0.125971628791381	527.025	495.777	526.209531152	196	0	0.242828618149209	-0.326338349210079	0.326338349210079	0.242828618149209	0.756756756756757	1.32432432432432	1.94594594594595	35.4530017393413	10.1046794176222	2.06083377459174	-2.09155997528791	2.22111935313046	-2.17246743899366	5.90641400967754	-0.128922015913796	4.81332085691207E-06	1172.44421687862	25.7525016088107	20.4907773273709	21.3072739082986	17.4230552910195	11.7368481756494	11.7368481756494	8.22374430560643	8.22374430560643	5.26378901703026	5.26378901703026	3.47733502800139	3.47733502800139	-4.02	95969906.6308501	29.2119683253765	15.1705869532252	10.2404209285155	221.219689176271	15.950365812019	0	0	23.669878469041	0	0	19.5908645769928	15.4480536400156	0	12.40703316118	24.9743773827752	55.3062127250833	48.5878343329034	5.69392799484846	19.5908645769928	53.1390704542717	0	15.4480536400156	0	45.4486669372467	15.950365812019	60.7941471877676	0	11.2573794865455	21.4304624101402	23.0104981050372	0	12.40703316118	32.8967492547262	14.3836115522155	0	45.4486669372467	60.7941471877676	0	11.2573794865455	0	145.34	0	14.3836115522155	0	36.5493939721605	24.4773688015221	41.8946169046906	6.92373719969062	23.8096743066575	42.4645694792313	25.9183228539134	5.20725302477729	0	0	43.113798361168	17.2263602800812	5.42714205925469	-0.14219586718309	16.4774753999908	5.43304590188506	1.4643738648034	0	0.269230769230769	37	5	10	0	0	0	2	1	3	7	5	11	12	0	0	0	3	5.0519	145.0053	5.41566877563247
CHEMBL4290748	CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCC(=O)NO)cc3)n2)cc1.Cl	11.1601994446319	-0.367227203247759	11.1601994446319	0	0.175854839270257	485.972	457.748	485.182982056	180	0	0.242828636052348	-0.493599148627944	0.493599148627944	0.242828636052348	0.941176470588235	1.64705882352941	2.32352941176471	35.4530015964123	10.1254630752029	2.04707818442264	-2.09279319688742	2.22437316043367	-2.17304332564924	5.88497604380293	-0.128863578053026	4.08332453863121E-06	1061.71827682181	23.4680445584345	18.7836705461843	19.6001671271121	16.0292084409022	10.6719699196509	10.6719699196509	7.36750341813319	7.36750341813319	4.70867570126528	4.70867570126528	3.08119531009756	3.08119531009756	-3.69	25177480.533917	26.5614291053671	13.7652837210267	8.6838690254862	203.891965893333	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	12.40703316118	12.1327341369232	61.7270343480093	36.4796264352938	12.3008099593614	19.533190346721	41.5445044502366	0	15.4480536400156	0	32.6070236913947	17.2404591725256	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	12.40703316118	33.5964514898876	9.58907436814364	0	32.6070236913947	60.7941471877676	0	11.2573794865455	0	125.47	0	9.58907436814364	0	24.221392619883	25.3968644913514	41.2233071150485	6.92373719969062	11.6769401697343	54.5973036161545	20.6015342499071	9.94411597857734	5.7199819236656	0	30.9488667738823	14.3800966252978	4.86091871602799	0.74295393365704	16.7829844686172	4.37058466400005	2.02694622818532	0	0.25	34	4	9	0	0	0	2	1	3	7	4	10	11	0	0	0	3	4.712	132.6366	5.82102305270683
CHEMBL4283921	CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCC(=O)NO)cc3)n2)cc1.Cl	11.1697954854448	-0.347748434125038	11.1697954854448	0	0.154994837210914	499.999	469.759	499.19863212	186	0	0.242828618211543	-0.493599150316417	0.493599150316417	0.242828618211543	0.914285714285714	1.6	2.28571428571429	35.4530016431944	10.1254488974633	2.04705126082793	-2.09315821997791	2.22474202890644	-2.17213382177688	5.88498127503199	-0.12885643844534	4.31998989922507E-06	1077.97509889659	24.1751513396211	19.4907773273709	20.3072739082986	16.5292084409022	11.1719699196509	11.1719699196509	7.72105680872646	7.72105680872646	4.95867570126528	4.95867570126528	3.2579720053942	3.2579720053942	-3.69	41040479.1513098	27.5537697096594	14.5455960532833	9.59747612546201	210.256908007729	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	12.40703316118	24.9743773827752	55.3062127250833	36.4796264352938	12.3008099593614	19.533190346721	41.5445044502366	0	15.4480536400156	0	39.0278453143207	17.2404591725256	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	12.40703316118	33.5964514898876	9.58907436814364	0	39.0278453143207	60.7941471877676	0	11.2573794865455	0	125.47	0	9.58907436814364	0	24.221392619883	18.9760428684254	54.0649503609005	6.92373719969062	11.6769401697343	54.5973036161545	20.6015342499071	9.94411597857734	5.76609161754315	0	30.974702818935	14.3961967279072	4.89599460624007	0.796526267184056	16.8766817332385	5.55075027824723	2.07638928403816	0	0.28	35	4	9	0	0	0	2	1	3	7	4	10	12	0	0	0	3	5.1021	137.2536	5.83268266525182
CHEMBL4291781	CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCCC(=O)NO)cc3)n2)cc1.Cl	11.1786365945062	-0.333274513733468	11.1786365945062	0	0.135101728016887	514.026	481.77	513.214282184	192	0	0.242828618143329	-0.493599150322631	0.493599150322631	0.242828618143329	0.888888888888889	1.55555555555556	2.25	35.4530016899809	10.1142234221361	2.04712451139098	-2.09338379462103	2.22508815246384	-2.17183202349583	5.88498663222982	-0.128857828113213	4.56332178155327E-06	1094.24849433692	24.8822581208076	20.1978841085574	21.0143806894851	17.0292084409022	11.6719699196509	11.6719699196509	8.07461019931974	8.07461019931974	5.20867570126528	5.20867570126528	3.43474870069084	3.43474870069084	-3.69	66905719.7802091	28.5465630723854	15.3348161261477	9.89039288778612	216.621850122126	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	12.40703316118	31.3951990057012	55.3062127250833	36.4796264352938	12.3008099593614	19.533190346721	41.5445044502366	0	15.4480536400156	0	45.4486669372467	17.2404591725256	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	12.40703316118	33.5964514898876	9.58907436814364	0	45.4486669372467	60.7941471877676	0	11.2573794865455	0	125.47	0	9.58907436814364	0	24.221392619883	18.9760428684254	60.4857719838265	6.92373719969062	11.6769401697343	54.5973036161545	20.6015342499071	9.94411597857734	5.80153256957186	0	30.9984990954667	14.4103896263328	4.9245148329151	0.837467779673928	16.9523586475939	6.7973879469752	2.11118283480389	0	0.307692307692308	36	4	9	0	0	0	2	1	3	7	4	10	13	0	0	0	3	5.49220000000001	141.8706	5.32513885926219
CHEMBL4284388	CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)CCCCC(=O)NO)c3)n2)cc1.O=C(O)C(F)(F)F	12.1515147056685	-5.08333333333333	12.1515147056685	0.132610669266196	0.11508163774397	576.532000000001	549.316	576.194417244	218	0	0.490240318307003	-0.474581172025603	0.490240318307003	0.474581172025603	0.853658536585366	1.46341463414634	2.04878048780488	19.4135073565937	10.1253158553116	2.37845797688155	-2.09795830479128	2.22681024208267	-2.20550645705963	5.91096183903441	-0.192465830708354	7.44705661729481E-07	1352.03878364938	30.4156383156272	21.6576707795254	21.6576707795254	19.3664309639936	11.9815258281452	11.9815258281452	8.32300348156495	8.32300348156495	4.98396056834185	4.98396056834185	3.16159319107944	3.16159319107944	-5.05	475842954.797943	32.1635790420072	15.5180933702248	12.1215410398503	231.524789138269	21.0568932068597	0	0	23.669878469041	0	12.1456038053953	19.5908645769928	20.2425908240874	13.1712451430245	0	18.1991012053848	49.2398456566217	48.5878343329034	5.69392799484846	42.6631742989297	46.7013425810435	0	15.4480536400156	0	38.7833222088381	15.950365812019	60.7941471877676	0	11.2573794865455	21.4304624101402	36.1817432480616	0	0	50.1488804549623	19.1781487362873	0	32.6070236913947	60.7941471877676	0	11.2573794865455	0	182.64	18.0527835347468	27.5548566952399	0	24.656002704555	41.5460693457377	5.563451491697	6.92373719969062	48.075142580504	18.1991012053848	25.9183228539134	15.1083176036898	31.7361111111111	0	52.0219864918304	24.2901197236826	5.18520436875192	-3.12190273477309	16.312541993449	-1.96458531570047	1.45719102831532	0	0.230769230769231	41	6	12	0	0	0	2	1	3	8	6	15	10	0	0	0	3	4.4832	142.2141	4.73048705578208
CHEMBL4282456	CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)n2)cc1.Cl	12.2773034714095	-0.392854822770422	12.2773034714095	0	0.125971628791381	527.025	495.777	526.209531152	196	0	0.242828618149209	-0.326338349210079	0.326338349210079	0.242828618149209	0.810810810810811	1.48648648648649	2.16216216216216	35.4530017393416	10.1045087344892	2.06685900815005	-2.0984499310831	2.22625520866036	-2.1724889941103	5.91037100087322	-0.128922069332901	4.81332125210994E-06	1189.69421687862	25.7525016088107	20.4907773273709	21.3072739082986	17.4230552910195	11.7368481756494	11.7368481756494	8.22719862930038	8.22719862930038	5.241459917661	5.241459917661	3.51514658167271	3.51514658167271	-4.02	94167219.3641779	29.2119683253765	15.1705869532252	10.2404209285155	221.219689176271	15.950365812019	0	0	23.669878469041	0	0	19.5908645769928	15.4480536400156	0	12.40703316118	31.0407444512369	49.2398456566217	48.5878343329034	5.69392799484846	19.5908645769928	53.1390704542717	0	15.4480536400156	0	45.4486669372467	15.950365812019	60.7941471877676	0	11.2573794865455	21.4304624101402	23.0104981050372	0	12.40703316118	32.8967492547262	14.3836115522155	0	45.4486669372467	60.7941471877676	0	11.2573794865455	0	145.34	5.90717972935151	14.3836115522155	0	30.642214242809	30.1647550762056	36.207230630007	6.92373719969062	17.7433072381959	48.5309365476929	25.9183228539134	5.20725302477729	0	0	43.2940633429512	17.2638421407144	5.32137628309881	-0.18943141744643	16.4825726931259	5.36536836079206	1.46220859676415	0	0.269230769230769	37	5	10	0	0	0	2	1	3	7	5	11	12	0	0	0	3	5.0519	145.0053	6.46852108295774
CHEMBL4280540	CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCC(=O)NO)c3)n2)cc1	11.1733346387434	-0.37223417166716	11.1733346387434	0.116138636008449	0.19542363452464	449.511	422.295	449.206304344	172	0	0.242828636052348	-0.493520984851792	0.493520984851792	0.242828636052348	1	1.81818181818182	2.57575757575758	16.4775094529416	10.1254474471415	2.05180574865051	-2.09973561189115	2.23161233325994	-2.17305942363898	5.88476630891055	-0.128863545900172	1.54490429467744	1072.45954615813	23.4680445584345	18.3754222557205	18.3754222557205	16.0292084409022	10.6719699196509	10.6719699196509	7.37095774182714	7.37095774182714	4.68839533493555	4.68839533493555	3.11033883699862	3.11033883699862	-3.98	24768469.3214794	23.6782762478067	12.1575904203893	7.89470854700726	191.738872640783	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	18.1991012053848	49.5943002110861	42.5459935037554	12.3008099593614	19.533190346721	29.1374712890566	0	15.4480536400156	0	32.6070236913947	17.2404591725256	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	33.5964514898876	9.58907436814364	0	32.6070236913947	60.7941471877676	0	11.2573794865455	0	125.47	0	9.58907436814364	0	11.814359458703	25.3968644913514	41.2233071150485	6.92373719969062	11.6769401697343	54.5973036161545	20.6015342499071	9.94411597857734	5.78874261441462	0	31.0217788494965	14.4125793625522	4.81167666339635	0.688074775265967	16.7886791599849	4.31869914932011	2.00310275890275	0	0.25	33	4	9	0	0	0	2	1	3	7	4	9	11	0	0	0	3	4.2902	125.3886	5.77989191195995
CHEMBL4294153	CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCCC(=O)NO)c3)n2)cc1	11.1837866989781	-0.351895893127037	11.1837866989781	0.113718033399147	0.174523302212414	463.538	434.306	463.221954408	178	0	0.242828618211543	-0.493520986540265	0.493520986540265	0.242828618211543	0.970588235294117	1.76470588235294	2.52941176470588	16.4774790846691	10.1254284485111	2.0516883356582	-2.10007439928596	2.23200157002513	-2.17213697082243	5.88477121153461	-0.128856320557263	1.50604077015352	1088.67392990603	24.1751513396211	19.082529036907	19.082529036907	16.5292084409022	11.1719699196509	11.1719699196509	7.72451113242041	7.72451113242041	4.93839533493555	4.93839533493555	3.28711553229525	3.28711553229525	-3.98	40375106.4590713	24.6582839270116	12.9039173839161	8.17619885592344	198.10381475518	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	31.0407444512369	43.1734785881601	42.5459935037554	12.3008099593614	19.533190346721	29.1374712890566	0	15.4480536400156	0	39.0278453143207	17.2404591725256	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	33.5964514898876	9.58907436814364	0	39.0278453143207	60.7941471877676	0	11.2573794865455	0	125.47	0	9.58907436814364	0	11.814359458703	18.9760428684254	54.0649503609005	6.92373719969062	11.6769401697343	54.5973036161545	20.6015342499071	9.94411597857734	5.83485230829217	0	31.045716550821	14.4279133276566	4.85156159573296	0.744457063340531	16.8825994435508	5.49340422293178	2.05282882100745	0	0.28	34	4	9	0	0	0	2	1	3	7	4	9	12	0	0	0	3	4.6803	130.0056	5.72353819582676
CHEMBL4278591	CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCCCC(=O)NO)c3)n2)cc1.Cl	11.193382739791	-0.336752713716924	11.193382739791	0	0.135101728016887	514.026	481.77	513.214282184	192	0	0.242828618143329	-0.49352098654648	0.49352098654648	0.242828618143329	0.944444444444444	1.69444444444444	2.44444444444444	35.4530016899812	10.114180733902	2.05171504980614	-2.10032186916563	2.23236940632144	-2.17183441660569	5.88499835418774	-0.128857851697039	4.56332213675139E-06	1111.49849433692	24.8822581208076	20.1978841085574	21.0143806894852	17.0292084409022	11.6719699196509	11.6719699196509	8.07806452301369	8.07806452301369	5.18839533493555	5.18839533493555	3.46389222759189	3.46389222759189	-3.69	65829412.6691714	28.5465630723854	15.3348161261477	9.89039288778612	216.621850122126	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	12.40703316118	37.4615660741629	43.1734785881601	42.5459935037554	12.3008099593614	19.533190346721	41.5445044502366	0	15.4480536400156	0	45.4486669372467	17.2404591725256	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	12.40703316118	33.5964514898876	9.58907436814364	0	45.4486669372467	60.7941471877676	0	11.2573794865455	0	125.47	0	9.58907436814364	0	24.221392619883	18.9760428684254	60.4857719838265	6.92373719969062	11.6769401697343	54.5973036161545	20.6015342499071	9.94411597857734	5.87029326032087	0	31.0681815208341	14.4414530964877	4.88374730987665	0.787584130846399	16.9587098596618	6.73549971734702	2.0878644379588	0	0.307692307692308	36	4	9	0	0	0	2	1	3	7	4	10	13	0	0	0	3	5.49220000000001	141.8706	5.7851561519523
CHEMBL4280050	CC(=O)Nc1ccc(-c2nc(Nc3ccc(OCCCCCC(=O)NO)cc3)ncc2C)cc1	11.2143146709694	-0.367078522451911	11.2143146709694	0.112431780111215	0.186001455080173	463.538	434.306	463.221954408	178	0	0.242828636052348	-0.493599148627944	0.493599148627944	0.242828636052348	0.970588235294117	1.67647058823529	2.35294117647059	16.4774633634763	10.080133657402	2.08000336977195	-2.10831131744767	2.24997182665468	-2.17304372220411	5.88534322728254	-0.128863631632327	1.54283338810317	1101.29379655948	24.3382880464376	19.2980719865308	19.2980719865308	16.4398920434251	11.0886365863176	11.0886365863176	7.82724408643634	7.82724408643634	5.00247924252106	5.00247924252106	3.2831059578728	3.2831059578728	-3.98	36703261.7297021	24.6582839270116	12.3109865801447	7.55958795902738	198.10381475518	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	12.1327341369232	68.1478559709353	36.4796264352938	12.3008099593614	19.533190346721	29.1374712890566	0	15.4480536400156	0	39.5307608910853	17.2404591725256	60.291231611003	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	33.5964514898876	9.58907436814364	6.92373719969062	38.1704751830917	54.727780119306	0	11.2573794865455	0	125.47	0	9.58907436814364	0	11.814359458703	25.3968644913514	46.7867586067455	6.92373719969062	11.6769401697343	55.4546737473835	20.6015342499071	9.94411597857734	5.73571195121381	0	31.2186415755968	14.4340432076028	5.87414400869234	0.752477614452888	15.0501872892259	4.45170241297751	3.98309194023791	0	0.28	34	4	9	0	0	0	2	1	3	7	4	9	11	0	0	0	3	4.59862	130.1256	5.61798295742513
CHEMBL4295224	CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCC(=O)NO)c3)ncc2C)cc1	11.2379019253156	-0.351747212331189	11.2379019253156	0.112624926403263	0.164480867724201	477.565	446.317	477.237604472	184	0	0.242828618211543	-0.493520986540265	0.493520986540265	0.242828618211543	1	1.77142857142857	2.51428571428571	16.477480955605	10.0801220129554	2.08292473094983	-2.11345490602899	2.25469131464371	-2.17213726423017	5.88536100246384	-0.128856475889767	1.5513241735499	1134.84099284668	25.0453948276241	20.0051787677174	20.0051787677174	16.9398920434251	11.5886365863176	11.5886365863176	8.18425180072356	8.18425180072356	5.23219887619133	5.23219887619133	3.4890261800705	3.4890261800705	-3.98	58876714.092393	25.6394692862758	13.0468427407227	8.38431338906722	204.468756869577	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	31.0407444512369	49.5943002110861	42.5459935037554	12.3008099593614	19.533190346721	29.1374712890566	0	15.4480536400156	0	45.9515825140113	17.2404591725256	60.291231611003	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	33.5964514898876	9.58907436814364	6.92373719969062	44.5912968060177	54.727780119306	0	11.2573794865455	0	125.47	0	9.58907436814364	0	11.814359458703	18.9760428684254	59.6284018525975	6.92373719969062	11.6769401697343	55.4546737473835	20.6015342499071	9.94411597857734	5.85396753462962	0	31.3154913525355	14.4818599099616	5.86324625053722	0.754291958128148	15.1461345686863	5.57380457062366	4.01120385489795	0	0.307692307692308	35	4	9	0	0	0	2	1	3	7	4	9	12	0	0	0	3	4.98872	134.7426	5.55909091793478
CHEMBL4290689	CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCCC(=O)NO)c3)ncc2C)cc1	11.2474979661284	-0.336628117763801	11.2474979661284	0.110494757245208	0.143672760443266	491.592	458.328	491.253254536	190	0	0.242828618143329	-0.49352098654648	0.49352098654648	0.242828618143329	0.972222222222222	1.72222222222222	2.47222222222222	16.4774750813082	10.0801205758835	2.08301060522504	-2.11357268682952	2.25494051880042	-2.17183447790695	5.88536628021165	-0.12885790525501	1.51244968115698	1151.15588437819	25.7525016088107	20.7122855489039	20.7122855489039	17.4398920434251	12.0886365863176	12.0886365863176	8.53780519131684	8.53780519131684	5.48219887619133	5.48219887619133	3.66580287536713	3.66580287536713	-3.98	95980662.2766251	26.6217313189565	13.79279203221	8.6635591408889	210.833698983973	15.3704401618127	5.74951183328391	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	37.4615660741629	49.5943002110861	42.5459935037554	12.3008099593614	19.533190346721	29.1374712890566	0	15.4480536400156	0	52.3724041369373	17.2404591725256	60.291231611003	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	33.5964514898876	9.58907436814364	6.92373719969062	51.0121184289437	54.727780119306	0	11.2573794865455	0	125.47	0	9.58907436814364	0	11.814359458703	18.9760428684254	66.0492234755235	6.92373719969062	11.6769401697343	55.4546737473835	15.6175557289599	14.9280944995245	5.88940848665832	0	31.3362500433425	14.4942139008325	5.89947605935451	0.797394940791292	15.2171193607642	6.81547204456601	4.05066516369064	0	0.333333333333333	36	4	9	0	0	0	2	1	3	7	4	9	13	0	0	0	3	5.37882	139.3596	4.48412615628832
CHEMBL462101	CC(=O)Nc1ccc(C2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1	12.8510013182398	-0.254191730704627	12.8510013182398	0.013585546247884	0.444860729524437	429.545	406.361	429.151097976	156	0	0.241907599482478	-0.326338727732235	0.326338727732235	0.241907599482478	0.903225806451613	1.64516129032258	2.45161290322581	32.1666487407437	10.0559523190737	2.30488526412226	-2.14701322608324	2.37788158791281	-2.37889524347753	7.99358369418541	-0.117280095655495	1.22063827947654	1159.68362904018	21.3716682412572	17.1445119332298	17.9610085141575	15.0636832835128	10.339432641432	11.3881874314126	7.93092113616488	9.06899232362258	5.69362683317629	6.96099188003669	4.21198821551612	5.45456455638553	-3.09	21275550.0652852	19.8487711108913	8.20951797009118	4.0881188932831	185.18426480162	10.6335772080127	0	0	11.814359458703	0	0	14.90586297215	0	0	11.7618849493911	42.4645694792313	58.5035473552574	24.0513633558045	11.4157136421167	9.58907436814364	34.9510169574612	0	5.31678860400633	0	24.7602724647333	16.3864308147595	83.4203922281687	0	11.126902983394	15.950365812019	11.3747725493671	0	11.7618849493911	23.6090538945978	16.0098959910697	0	28.9879644877504	66.7300377530777	0	11.126902983394	0	70.23	0	9.58907436814364	0	23.2300731008197	5.75285360674679	23.3590456639901	29.1775431664786	11.7618849493911	30.331835342308	52.3485682227887	0	0	1.71463151168283	24.0210180253425	9.32098598834838	7.83155072143931	0.605525091031116	22.1088319976797	0.906054022866551	1.49140264160963	0	0.2	31	3	5	1	1	2	3	0	3	4	3	6	4	0	1	1	5	4.5585	126.1821	5.67778070526608
CHEMBL3594042	CC(=O)Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)cc1	14.093226322439	-4.06717552335698	14.093226322439	0.07417270303183	0.288435406148856	509.587	486.403	509.140927216	184	0	0.268196742034228	-0.507966244930882	0.507966244930882	0.268196742034228	0.837837837837838	1.51351351351351	2.18918918918919	32.2334285296496	10.0219223416639	2.28109780482251	-2.25807841236058	2.37908140713306	-2.26239419034102	7.92808317810597	-0.113740428513023	1.68853954731988	1686.0164844797	25.9929885848168	19.8669387937686	20.6834353746963	17.8245369717747	11.4902422426349	12.9303055714355	8.41943668927441	10.2061222613919	5.84157531627328	7.59769097515623	4.13189689388956	5.64015079259529	-4.69	246734638.300091	24.0242918688569	9.75203687438341	4.87102301855309	214.26011007763	10.423315998847	5.74951183328391	0	5.90717972935151	10.0232911534076	0	9.77851570501903	12.7230129756252	0	0	36.3982024107697	77.8569407364717	24.1941912604521	21.7869567425012	18.3188615632415	43.8955546388908	0	4.98397852094721	0	11.8192206752084	9.62200459530256	109.325083735461	0	16.8764148166779	9.62200459530256	17.0621588240507	5.74951183328391	0	24.4154826294684	14.8178283374794	0	6.92373719969062	114.220567210978	0	22.029827915475	0	99.6	10.0232911534076	18.3188615632415	0	16.5521750381532	27.9650837561317	11.126902983394	23.3616873279101	72.9268813246908	24.2654682738464	10.3007671249535	0	29.4969918760025	0	15.9217150370946	12.9748001751602	3.78288722326039	-0.076879876017044	29.0728250752472	1.58654084304878	1.39162850289369	-4.06717552335698	0.03448275862069	37	2	7	0	0	0	4	1	5	5	2	8	6	0	0	0	5	6.09280000000001	145.3563	4.1249387366083
CHEMBL3950768	CC(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)c1	11.3597347790208	-0.105244292424513	11.3597347790208	0.105244292424513	0.494209532090767	393.45	374.298	393.158960228	146	0	0.220747735554929	-0.339616698092813	0.339616698092813	0.220747735554929	0.966666666666667	1.76666666666667	2.53333333333333	16.1481658830238	10.0253459555575	2.07782675537061	-2.10844402710522	2.29415310626297	-2.04890946662749	5.94362515980844	-0.113736708497844	1.68748658942837	1258.82606429595	20.9240744840645	16.3851990884258	16.3851990884258	14.6185248383792	9.47921738096716	9.47921738096716	6.87300880296328	6.87300880296328	4.65145803686083	4.65145803686083	3.24952012283937	3.24952012283937	-4.24	8015079.94236803	19.0927891272262	8.41347022856213	4.25865473533163	173.780146631568	10.6335772080127	12.1451828525996	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	5.26189155473849	0	30.331835342308	53.0885568858607	23.6847339635225	18.0067436533345	4.79453718407182	34.0027399886347	5.26189155473849	9.96795704189442	0	13.3445588226166	10.6335772080127	78.6208093195393	0	17.1961242961863	10.6335772080127	17.1926353272022	0	0	15.8751367712459	11.2153588069978	11.3311128675308	12.4871886913876	73.0573578278423	0	22.029827915475	0	90.7	0	4.79453718407182	0	5.90717972935151	12.238684400761	38.9680519565392	13.2510572744552	0	66.7300377530777	26.6707555626993	5.26189155473849	0	0	20.1502891201456	15.8641691753538	5.41480937947693	0.596513812051846	23.5632481046107	1.9200584980008	1.49091191036029	0	0.083333333333333	30	2	6	0	0	0	3	1	4	5	2	6	5	0	0	0	4	5.06488	118.3194	4.56863623584101
CHEMBL3781792	CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(C(C)(C)C#N)cc1	11.949321491787	-0.577349014381899	11.949321491787	0.180368999160971	0.289286087619436	471.564	446.364	471.20591042	176	0	0.220847130726915	-0.353224220376483	0.353224220376483	0.220847130726915	0.888888888888889	1.63888888888889	2.38888888888889	16.1482256818141	9.86244011200859	2.19324147832941	-2.18177735907663	2.35865833144731	-2.13163572845626	6.047396713587	-0.113737602166356	1.61079546607311	1648.81654398954	25.2858818036303	20.3327928456185	20.3327928456185	17.3356683206978	11.6827942023036	11.6827942023036	9.31583614119408	9.31583614119408	6.25790994750161	6.25790994750161	4.19926123443986	4.19926123443986	-4.76	151957515.262622	23.0039703618193	9.12137749702099	4.46839213204662	209.191695392097	10.6335772080127	0	0	5.90717972935151	0	0	14.7624942259662	0	5.26189155473849	0	36.3982024107697	61.3725797935449	35.1438669666138	40.0892293384018	4.79453718407182	44.7751884175643	5.26189155473849	9.96795704189442	0	26.1862020684686	10.6335772080127	90.7535434564625	0	17.1961242961863	10.6335772080127	17.0621588240507	0	0	15.8751367712459	10.2095276534686	11.3311128675308	26.3346630907689	85.1900919647655	0	32.9327528475561	0	90.7	5.41499046939678	10.0564287388103	0	5.90717972935151	5.68738627468356	49.8709768886202	6.92373719969062	6.19684357161308	80.7079886556104	38.8034896996226	0	0	0	21.1301695787503	17.7563929591174	6.26581203969047	-0.180368999160971	26.3142009436266	3.53556699378777	5.2615598175217	0	0.133333333333333	36	2	6	0	0	0	3	2	5	5	2	6	5	0	0	0	5	6.95318000000001	145.1474	5.59176003468815
CHEMBL3781971	CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(C)=O)CC2)c(C(F)(F)F)c1	14.3911151609716	-4.62325201617692	14.3911151609716	0.054641905989275	0.230351284775528	598.629000000001	569.397	598.230408828	224	0	0.417973363578313	-0.367488156917168	0.417973363578313	0.367488156917168	0.818181818181818	1.56818181818182	2.29545454545455	19.4132021743863	10.0147069470847	2.35881880658324	-2.36492099272985	2.40948346781337	-2.48089470306272	6.04865536019123	-0.136975479204516	1.41204482888767	1901.00271645812	31.0094964427619	24.0732250061666	24.0732250061666	21.0627018491527	14.1090495855333	14.1090495855333	10.7244841441381	10.7244841441381	7.73945180394102	7.73945180394102	5.54333323595892	5.54333323595892	-5.19	7114460151.12534	28.9074971241058	11.4777132042176	5.85227959702776	251.065906549518	20.4333966697136	0	0	11.814359458703	0	6.17629851744348	19.5570314100381	0	13.1712451430245	0	24.2654682738464	48.0280209709283	73.9340160646383	34.1684690479097	22.7603195111681	56.3697544215994	0	14.8678667727449	0	20.0237729168247	41.7125125625134	84.6871763880009	0	11.126902983394	15.5334869388631	35.9207902417587	0	0	52.8612518550982	15.7653728855871	0	19.4109258910782	79.1237248963039	0	32.9327528475561	0	90.46	11.7397500091405	22.7603195111681	0	23.1891320080701	48.4567231050985	28.0961949839367	26.1106850394559	22.0630301017756	48.5309365476929	20.6015342499071	0	43.1733454829148	0	36.1205027339611	7.4831246462929	3.34206625789295	-0.444494230547307	19.5080224798082	-1.37015020012139	4.1042494964654	0	0.212121212121212	44	2	8	0	1	1	3	2	5	6	2	11	5	0	1	1	6	6.83930000000001	165.9774	6.76955107862173
CHEMBL3781549	CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl	14.2351133605601	-4.54669876756266	14.2351133605601	0	0.203802671308215	593.053000000001	564.829	592.196521856	216	0	0.417973358619986	-0.368492229043403	0.417973358619986	0.368492229043403	0.904761904761905	1.66666666666667	2.42857142857143	35.4530020136247	10.0147624603725	2.35318261710354	-2.31505152196036	2.40750596837311	-2.43767715714409	6.04853201779205	-0.136664900352442	3.52665903534779E-06	1772.01285862824	28.5619026855692	22.6260114106666	23.4425079915943	19.7581713965124	13.2559698917043	13.2559698917043	9.96841794897188	9.96841794897188	7.13145021762704	7.13145021762704	5.18682439883364	5.18682439883364	-4.41	2059351516.43754	29.0950631368017	11.8306466243171	5.95101523532751	246.117621986635	20.8502755428695	0	0	5.90717972935151	0	6.17629851744348	14.7624942259662	0	13.1712451430245	12.40703316118	24.2654682738464	48.0280209709283	67.0102788649477	34.1684690479097	17.9657823270963	62.8696078534278	0	15.2847456459007	0	13.1000357171341	41.7125125625134	84.6871763880009	0	11.126902983394	20.8502755428695	35.9207902417587	0	12.40703316118	42.0541623948962	10.9708357015153	0	12.4871886913876	79.1237248963039	0	32.9327528475561	0	82.18	11.7397500091405	17.9657823270963	0	29.6889854398986	48.4567231050985	28.0961949839367	19.1869478397653	17.1631203709252	48.5309365476929	25.9183228539134	0	42.7053400816802	0	22.8371399705395	10.7295125295529	3.70618703102002	-0.324888676816332	19.7652697248762	-1.25975462372876	3.59119396287624	0	0.193548387096774	42	3	7	0	1	1	3	2	5	6	3	11	5	0	1	1	6	7.0022	163.8411	6.30102999566398
CHEMBL2385339	CC(=O)Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCCC1	13.6960185535119	-0.209021846392878	13.6960185535119	0.051052287170012	0.44480507271903	473.425	451.249	472.077904304	160	0	0.257016144742193	-0.338538272615765	0.338538272615765	0.257016144742193	0.870967741935484	1.41935483870968	1.96774193548387	35.4967855206243	9.96424733825455	2.29601040142045	-2.27112957725845	2.46766546884591	-2.35648892812604	7.20355971001611	-0.113718157273929	1.94474853533814	1101.85802192493	21.9574546788841	17.0822234723597	19.4105779453244	14.9355607457755	10.1932577938124	11.7656833207586	7.55814352604442	9.45163581314804	5.29425866525207	6.95247220987024	3.8347614376627	5.35296520129749	-2.34	12967580.4577487	21.8755366817924	9.42976026311139	4.79025286250055	195.338933071342	10.2166983348568	5.00108197668787	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	11.3367858779347	47.4673480543115	54.6548361260185	40.4991153243967	5.563451491697	9.58907436814364	51.3541070937906	0	4.89990973085048	0	26.1862020684686	18.4063014158315	64.1396546668725	0	21.5675016687923	5.31678860400633	5.00108197668787	0	34.5386656583998	29.8037820013786	4.79453718407182	0	36.5441907442375	48.5309365476929	10.0452666274827	21.5675016687923	0	49.41	0	9.58907436814364	0	11.814359458703	20.6098000958675	53.9194793493955	18.2605230776254	0	53.4308462785434	5.31678860400633	23.201879780465	0	13.6381151619647	28.4753708431431	4.72609987012524	3.15638214390695	-0.260074133562889	14.9613050411812	3.11445478872753	2.91056850673644	0	0.25	31	1	4	0	1	1	2	1	3	3	1	7	4	0	1	1	4	6.97340000000001	129.2692	4.98632030270881
CHEMBL3127211	CC(=O)OC/C=C/c1ccc(OCc2ccccc2)c(O)c1	10.6300899061671	-0.322076737444772	10.6300899061671	0.074599447803813	0.828644323966406	298.338	280.194	298.120509056	114	0	0.302439887390615	-0.504239802550144	0.504239802550144	0.302439887390615	1.18181818181818	1.95454545454545	2.63636363636364	16.5314302744842	10.1582281098292	2.02892486716402	-2.08336129574276	2.27620300121688	-1.96886454173941	5.65841990959434	-0.139184065926376	1.92875246117375	647.391661474476	15.7862462825598	12.3596747211609	12.3596747211609	10.6478670455408	6.94585712585623	6.94585712585623	4.7063905608596	4.7063905608596	2.91328043811753	2.91328043811753	1.84510759742171	1.84510759742171	-2.75	96530.8865933132	15.6353071178174	7.88102040816327	4.97788743938256	129.17139329101	14.5802533024408	13.2137639290258	11.4990236665678	0	0	5.96930528795185	4.79453718407182	0	0	0	42.4742225176035	29.3356572271511	6.92373719969062	0	19.3747904865126	12.0453253947857	0	0	0	13.5306191642035	6.60688196451292	65.7338596379208	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.6827146473055	16.1382821023848	0	18.0506401830846	54.6069566545268	0	6.07602010683388	0	55.76	0	9.90106457891253	0	18.3256990857487	12.3563937977968	11.126902983394	6.92373719969062	24.284774350591	36.3982024107697	0	9.4737259076001	10.3836851043469	0	10.6300899061671	9.96986927332662	1.83700653089618	0.183994035000009	14.8830165218673	3.47649641492399	1.96917554680517	0	0.166666666666667	22	1	4	0	0	0	2	0	2	4	1	4	6	0	0	0	2	3.5475	84.5478000000001	5.45593195564972
CHEMBL3127208	CC(=O)OC/C=C/c1ccc(OCc2ccccc2)c(OC(C)=O)c1	11.3329682635987	-0.42536693009772	11.3329682635987	0.185010659122484	0.567075352454613	340.375	320.215	340.13107374	130	0	0.307656884891298	-0.484990897016201	0.484990897016201	0.307656884891298	0.96	1.72	2.4	16.5551716301727	10.1553126748673	2.08659544600152	-2.11598849579516	2.29574563754593	-2.04390461781744	5.7099095020059	-0.139309422211744	2.09637272456384	749.936759272749	18.070703332936	14.2289577065887	14.2289577065887	12.0417138956582	7.83462276380204	7.83462276380204	5.27904461633792	5.27904461633792	3.1517405843391	3.1517405843391	2.06715928688237	2.06715928688237	-3.08	366298.187334051	18.2614258259246	9.27293402728131	6.50867006719473	146.382111097158	14.2105888614001	13.2137639290258	11.4990236665678	0	0	11.9386105759037	9.58907436814364	0	0	0	42.4742225176035	29.3356572271511	13.8474743993812	0	23.7996632295438	18.0146306827376	0	0	0	20.4543563638942	6.60688196451292	65.7338596379208	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	18.5454925404166	20.9328192864566	0	24.9743773827752	54.6069566545268	0	6.07602010683388	0	61.83	5.96930528795185	9.58907436814364	0	12.5761872524648	18.1059056310807	11.126902983394	13.8474743993812	24.284774350591	36.3982024107697	0	14.2105888614001	15.8352179474224	0	22.0668575269742	0	1.81675190126655	0.064603790954733	14.9877718827149	3.4818370233896	3.2469599272776	0	0.2	25	0	5	0	0	0	2	0	2	5	0	5	7	0	0	0	2	3.7672	94.192	4.42021640338319
CHEMBL3127204	CC(=O)OCCCc1ccc(O)c(O)c1	10.4585689055747	-0.28837653271185	10.4585689055747	0.125012702611909	0.449681304015002	210.229	196.117	210.089208928	82	0	0.30212305391562	-0.50425989313468	0.50425989313468	0.30212305391562	1.33333333333333	2.06666666666667	2.66666666666667	16.5315104714686	10.1026056478129	2.00525378440436	-2.03561921366645	2.24724567335868	-2.010311640737	5.65341012014984	-0.140531452982291	2.37629941222059	346.441200030817	11.2591485450643	8.56429492305616	8.56429492305616	7.09222415287501	4.73572428286449	4.73572428286449	3.26666340677303	3.26666340677303	1.95493973342217	1.95493973342217	1.21670854405042	1.21670854405042	-1.71	2013.03163374397	11.3652445447705	5.2402231353621	3.89005034016981	88.1196485254227	14.9499177434815	0	11.4990236665678	0	0	5.96930528795185	4.79453718407182	0	0	0	6.06636706846161	30.5378288744722	6.92373719969062	6.60688196451292	19.7444549275533	5.96930528795185	0	0	0	19.7653804455426	6.60688196451292	23.7625526970818	0	11.4990236665678	0	0	11.4990236665678	0	22.7892420421462	15.9522217607979	0	18.9080103143136	18.1991012053848	0	0	0	66.76	0	9.90106457891253	0	17.4683289545197	19.4485252103649	5.563451491697	19.0564713366138	6.06636706846161	0	0	9.84339034864076	4.76674634668682	0	10.4585689055747	18.2782225162537	0.900418556311414	-0.5395596340388	4.66906572814311	1.39376511715797	1.73943913057775	0	0.363636363636364	15	2	4	0	0	0	1	0	1	4	2	4	4	0	0	0	1	1.5935	54.7256	4.08092190762393
CHEMBL4518987	CC(=O)OCOC(=O)[C@H](CCC(=O)N1CCOCC1)NC(=O)/C=C/c1ccc2ccccc2c1	12.5202721229421	-1.07472016404511	12.5202721229421	0.043651802180565	0.34057328764754	468.506	440.282	468.189651236	180	0	0.331033808484606	-0.428039906836388	0.428039906836388	0.331033808484606	1.05882352941176	1.79411764705882	2.52941176470588	16.697360136929	10.0682362658608	2.24785259418745	-2.27042133379895	2.16172522132144	-2.43954784810324	5.95191494787763	-0.167437871079656	1.6068579406992	1060.16513703074	24.3382880464376	19.0282017889491	19.0282017889491	16.4187239933699	11.0507274332264	11.0507274332264	7.75007329954928	7.75007329954928	5.27572902641255	5.27572902641255	3.46195207099063	3.46195207099063	-3.72	37723972.9279853	24.9132831221238	12.5013057902631	7.70011088547396	197.188185123975	24.4272871962569	6.04184082914796	0	18.6073017648028	0	11.9386105759037	14.3836115522155	4.79453718407182	0	0	36.3982024107697	34.8991087188481	32.5100917412757	13.2137639290258	33.3887375976874	40.6014385703702	0	10.2166983348568	0	25.8072212746906	33.0962190469508	54.1040410777621	0	0	5.31678860400633	0	0	0	67.790939641556	33.3887375976874	0	25.3288319372396	48.5405895860652	0	16.8484685357635	0	111.24	30.680573440503	19.1781487362873	0	18.7488229752035	26.303276740851	16.3358999206266	12.9997573065245	10.9759298376844	42.4645694792313	10.0536515578064	9.4737259076001	14.8130076716939	0	50.0178656155932	4.7124273949076	0.824379557305729	-2.04061215859496	12.5899245096684	3.05041066407651	2.53259674534969	0	0.36	34	1	9	0	1	1	2	0	2	7	1	9	9	0	1	1	3	2.0406	124.2707	4.23773112051232
CHEMBL480497	CC(=O)OC[C@]12CC[C@@H](O)C(C)(C)C1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]21C	12.8537777929627	-0.631319917180983	12.8537777929627	0.00162887377173	0.320423959710894	514.747	464.347	514.3658247	208	0	0.309742358904622	-0.480805571546668	0.480805571546668	0.309742358904622	0.945945945945946	1.62162162162162	2.27027027027027	16.5331203676276	9.33066318917229	2.70070250547342	-2.70978695066046	2.75437334541897	-2.66456127644576	5.76366840145373	-0.226772746778733	1.62538807193145	1010.64862923581	27.2338400397525	24.2840980013916	24.2840980013916	17.0574026235693	14.8119229116118	14.8119229116118	15.5600642709039	15.5600642709039	13.3089398470901	13.3089398470901	10.8038313002422	10.8038313002422	-1.36	87531421.2085065	27.2161174485608	8.32022954124353	3.57230779095328	223.35875470828	14.9499177434815	0	0	0	0	11.9386105759037	9.58907436814364	0	0	0	53.1915478350469	103.621896245331	12.3387276690874	18.125838821658	24.5389921116251	11.9386105759037	0	0	50.2436609548649	118.778343014843	6.60688196451292	11.6491246369032	0	0	0	0	0	0	34.8625137178463	14.3259373219437	50.2436609548649	112.674376627094	11.6491246369032	0	0	0	83.83	11.3842957573486	19.8021291578251	0	50.9840361150068	12.5247880106743	64.2082162292601	12.4968417297599	0	0	47.6184433049776	4.73686295380005	5.87481715409611	0	24.9464056278794	21.6153572885577	0.470046056728733	-0.100149400905398	0	11.1111540931622	15.9157025138146	0	0.875	37	2	5	5	0	5	0	0	0	4	2	5	3	4	0	4	5	6.77680000000001	143.6406	4.93999985682945
CHEMBL112415	CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	12.6993565759637	-0.940973167044596	12.6993565759637	0.026759259259259	0.49993031185328	330.336	312.192	330.110338296	126	0	0.302752410421505	-0.507154592542691	0.507154592542691	0.302752410421505	1.125	1.70833333333333	2.25	16.5426369806813	9.84724942510573	2.34840391817508	-2.22678791112576	2.35847127525134	-2.28124074322069	6.26566822739529	-0.143822987227787	2.51470351639405	780.94387871256	18.0161433790155	13.62127847999	13.62127847999	11.2181218105612	7.38129315865314	7.38129315865314	5.76211981023562	5.76211981023562	3.57887830304224	3.57887830304224	2.50404350376045	2.50404350376045	-2.89	145806.619554485	17.4636447935889	6.69907875152528	3.37241911299072	138.612250308389	14.9499177434815	17.6029900543161	11.5664898927299	0	0	5.96930528795185	14.3836115522155	0	0	0	11.6491246369032	32.0562286431384	18.9176633526859	11.126902983394	29.3335292956969	17.5357951806817	0	0	0	33.2959996097462	0	46.5578863941235	0	11.4990236665678	0	0	11.4990236665678	0	33.8528163581114	9.53140013787187	0	47.9080105735355	35.4309834107295	0	0	0	100.9	29.3892734017139	24.5966663418969	0	28.8703409696732	0	23.7818587738264	6.92373719969062	6.07602010683388	13.8474743993812	0	4.73686295380005	5.17513180272109	0	36.327206212732	19.7446173191754	0.420111121609139	-2.64970836482741	2.28187526245066	2.11655360292265	4.9175463765498	0	0.277777777777778	24	2	6	1	0	1	1	0	1	6	2	6	4	0	0	0	2	2.6912	86.1176	4.95742448755981
CHEMBL1641650	CC(=O)O[C@@H]1C=C[C@H](OCCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H]1C	12.9096412080107	-0.542987126750824	12.9096412080107	0.049693880696091	0.279417632873448	482.485	456.277	482.157682412	184	0	0.302814078592749	-0.507966244667516	0.507966244667516	0.302814078592749	1.08571428571429	1.85714285714286	2.57142857142857	16.6920978325721	10.0493002990786	2.25642437017175	-2.28834345314751	2.30476932741568	-2.36547373879103	5.87623605305631	-0.180867106944962	1.33114103971454	1276.46235202288	24.9490185104468	19.3016887980821	19.3016887980821	16.8125708434873	11.1491223733698	11.1491223733698	8.08225696510564	8.08225696510564	5.41953262048389	5.41953262048389	3.69247656760895	3.69247656760895	-3.82	62958961.7751859	24.3091887063325	10.624604238259	5.81837605767745	200.659600376461	33.577657541935	40.5849092393461	6.29002672933521	5.42879039190054	0	5.96930528795185	9.58907436814364	0	0	0	12.1327341369232	36.7719630419786	25.4772929595399	24.8811818084711	38.3721947260068	16.9385496440589	0	0	0	38.7662555271391	13.2137639290258	65.0367331960488	0	28.3754384832457	10.1656533457006	0	17.2485354998517	0	47.8940835114909	19.005126045472	0	20.2682960223073	64.0250937412017	0	22.096147339501	0	124.66	12.3939931170835	19.8021291578251	0	45.5337815819725	30.9475488769327	0	31.3860014007145	37.2748786187432	0	0	23.3646027522535	27.7613349664813	0	24.0022204129463	19.9604687376062	0.637307980050585	-0.189866353818593	9.03511146489858	3.99837980751173	3.79504298432392	0	0.307692307692308	35	2	9	0	1	1	2	1	3	9	2	9	8	0	0	0	4	3.8894	126.3426	4.97061622231479
CHEMBL251077	CC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	11.5975930387587	-0.776413926681784	11.5975930387587	0.079027777777778	0.619042200092803	329.352	310.2	329.126322708	126	0	0.302529783133635	-0.458713153924044	0.458713153924044	0.302529783133635	1.33333333333333	2.125	2.91666666666667	16.6968788676001	9.72773410727173	2.50195495620776	-2.45024336964546	2.49815190952809	-2.50874648462489	5.66460332645609	-0.153892429548789	1.66363376133691	758.021169561666	16.4219207729514	13.3972993619289	13.3972993619289	11.6141935407296	8.33956847872444	8.33956847872444	6.90160221320681	6.90160221320681	5.5455450416545	5.5455450416545	4.66507077648904	4.66507077648904	-2.05	649798.672663305	14.3063173584892	4.97235371466141	1.92847453600734	139.154006056919	19.3171162562409	12.2079327754966	11.4990236665678	6.79294230609983	0	5.96930528795185	9.6944469149223	0	0	0	11.6491246369032	29.6804587432432	31.9729968868251	0	24.1116534403127	5.96930528795185	0	4.89990973085048	0	44.0569948793352	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	47.5632147303	16.0761565437844	0	30.389367852172	23.7818587738264	0	0	0	68.23	12.2079327754966	9.90106457891253	0	24.721994469361	0	42.136261084713	12.4968417297599	0	18.2087542437571	4.89990973085048	14.2105888614001	16.5828994761485	0	14.003755170278	10.5677342372134	3.50511196145125	1.04896780780213	4.2190518707483	1.4825000787352	3.42331273095658	0	0.5	24	1	6	1	3	4	1	0	1	6	1	6	1	0	1	1	5	1.3194	83.7648	5.52287874528034
CHEMBL1922156	CC(=O)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	12.4317176608298	-2.19562476816858	12.4317176608298	0.021145124716553	0.300439299125235	485.697	446.385	485.259749878	186	0	0.302529147547087	-0.458753615985953	0.458753615985953	0.302529147547087	1.05882352941176	1.70588235294118	2.32352941176471	28.3524479268524	9.727625394017	2.54452017814919	-2.50242274747385	2.52332337626554	-2.56965993641532	6.77287021205622	-0.153370610346924	1.62576986453259	981.205304799593	24.3610783617068	21.5903848644617	22.5903848644617	16.1287719715193	12.8513230135269	14.9916221115597	11.3111314791115	16.7180421358313	8.57356313121489	14.6681905110278	7.39103179284447	12.8810972519946	-1.83311688311688	50645653.2720863	23.8876573231667	8.6789108126062	3.6226634875544	204.262112338085	18.6365938875194	12.2079327754966	11.4990236665678	15.1103355587994	0	5.96930528795185	9.6944469149223	0	0	0	53.1915478350469	46.3039993436988	31.9729968868251	0	23.4311310715912	14.2866985406514	0	4.89990973085048	0	102.222958677934	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	50.7740805881588	20.5021615699037	0	71.9317910503158	23.7818587738264	16.6235406004556	0	0	57.23	8.31739325269954	4.79453718407182	0	36.9299272448576	16.6235406004556	31.009358101319	23.6237447131539	0	0	64.6510871727513	18.6365938875194	24.8987771448451	0	14.9652182277232	0	5.24231308068835	1.3683984236635	4.49774829144621	2.75016558012094	17.5007817974591	-2.19562476816858	0.666666666666667	34	0	6	1	3	4	1	0	1	6	0	7	6	0	1	1	5	5.51920000000001	133.679	4.58502665202918
CHEMBL2414386	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(Br)cc5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4687481088344	-0.634457152587338	12.4687481088344	0.016253313224277	0.193109047651136	563.536	528.256	562.18310508	194	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.10810810810811	1.81081081081081	2.45945945945946	79.9187313914351	9.47441485051166	2.5880125122673	-2.56962742327392	2.67350903174816	-2.49531245048391	9.10300118795326	-0.148160601331951	1.5448579340343	1270.1125947546	26.5348049480737	21.8505233692925	23.4365199084072	17.5625530512528	13.3444517147836	14.137449984341	11.8410605838461	12.7567361126378	9.93209386675311	10.4607593797913	8.24725684071991	8.51158959723903	-2.65	175906021.742369	25.9769214620705	9.58274340717535	4.39588421436975	227.49942968246	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	59.6352971779909	95.9510235035926	17.817278338449	0	14.3259373219437	33.8824490220866	5.26189155473849	0	34.3173665544399	71.8209293473022	0	62.6700775084868	0	6.06922131279227	5.73366747716219	0	0	15.9299438979493	17.9804514050517	14.3259373219437	39.9148119448085	71.2804144512509	57.1066260167898	0	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	17.7537181384842	66.12813142815	12.4968417297599	0	12.1327341369232	60.1314139607138	10.4705304309622	6.59988041860001	3.50385903189055	24.036290036227	10.009411647313	10.1706340575735	0.512356893479478	10.2974209114757	11.1251044680518	6.16170920205575	0	0.516129032258065	37	2	5	4	0	4	1	0	1	4	1	6	3	3	0	3	5	6.64238000000001	146.5924	4.57218942732401
CHEMBL2414383	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(C(C)C)cc5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.5499005422595	-0.62580012779395	12.5499005422595	0.015165350261314	0.197726541177184	526.721	484.385	526.319543204	206	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.07692307692308	1.76923076923077	2.38461538461538	16.5420874483093	9.4744147789936	2.58812462328075	-2.56962742831686	2.6736103295076	-2.49531245944934	5.98153703000153	-0.148161233725978	1.53322770465834	1310.64045357439	28.1121552172633	24.0499091654729	24.0499091654729	18.4732366537758	14.5988451512531	14.5988451512531	13.1108765653227	13.1108765653227	10.6652224654799	10.6652224654799	8.66538798620973	8.66538798620973	-3.13	428224479.204719	27.4373902309418	10.1203473820224	4.66468017109986	232.726708420008	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	69.685561816346	95.2996469045277	13.3445588226166	0	14.3259373219437	17.9525051241372	5.26189155473849	0	34.3173665544399	91.5863097928449	0	63.7608094843514	0	6.06922131279227	5.73366747716219	0	0	0	17.9804514050517	14.3259373219437	39.9148119448085	96.6092463884906	52.6339065009574	0	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	23.6716241846456	61.6554119123176	18.0602932214569	0	0	70.181678599069	10.4705304309622	5.60503093840757	0	24.1495157286606	10.0766751918493	11.5907806471936	0.993897050261493	10.8117501891004	11.2094487720189	10.5629014825082	0	0.558823529411765	39	2	5	4	0	4	1	0	1	4	1	5	4	3	0	3	5	7.00328000000001	152.9814	4.87095494011204
CHEMBL2414388	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(C)cc5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4749464559418	-0.626957152587338	12.4749464559418	0.012919979890943	0.232737694562356	498.667	460.363	498.288243076	194	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.08108108108108	1.78378378378378	2.43243243243243	16.5420843298737	9.4744147806631	2.58800291826619	-2.56962742800056	2.67343868332641	-2.49531245732056	5.98150652457883	-0.148160792821662	1.5448579340343	1263.69268037659	26.5348049480737	22.4725588962833	22.4725588962833	17.5625530512528	13.655469478279	13.655469478279	12.2001929627997	12.2001929627997	10.1394390424167	10.1394390424167	8.35092942855171	8.35092942855171	-3.13	175906021.742369	25.516669854182	9.31419475870678	4.2480540833138	219.996824191215	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	61.4015389086617	90.74202656636	13.3445588226166	0	14.3259373219437	17.9525051241372	5.26189155473849	0	34.3173665544399	78.7446665469929	0	63.7608094843514	0	6.06922131279227	5.73366747716219	0	0	0	17.9804514050517	14.3259373219437	46.8385491444991	76.8438659429479	52.6339065009574	0	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	17.7537181384842	61.6554119123176	18.0602932214569	0	0	63.2579413993784	10.4705304309622	5.59204614890354	0	24.0448031981492	10.0156099944205	11.4602859560007	0.545409655555518	10.5653375781423	11.1981858433136	8.2449882921813	0	0.53125	37	2	5	4	0	4	1	0	1	4	1	5	3	3	0	3	5	6.18830000000001	143.6294	4.63959594527006
CHEMBL2414389	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(Cl)c(Cl)c5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4905033719028	-0.673038256839739	12.4905033719028	0.034502644953462	0.185641058811959	553.53	519.258	552.194648308	200	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.10526315789474	1.84210526315789	2.5	35.4982634887959	9.47441484589501	2.58814834884514	-2.56962740978281	2.67379976898823	-2.49531244825841	6.41591868416456	-0.148160728959284	1.55540387273753	1338.81977602797	27.4050484360768	22.1511375731121	23.662995465149	17.9732366537758	13.4501006179549	14.2060295639734	11.9630555222429	12.7774557757241	10.0057460954985	10.7447753742365	8.2904128107591	8.59694359865759	-2.55	256319844.728145	27.033400399344	9.8836324143382	4.40214997808169	234.238414530582	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	60.8408659920449	95.9510235035926	13.3445588226166	10.0452666274827	14.3259373219437	41.1543849046023	5.26189155473849	0	34.3173665544399	71.8209293473022	0	62.1762575516754	0	6.06922131279227	5.73366747716219	0	0	23.201879780465	17.9804514050517	14.3259373219437	39.9148119448085	71.2804144512509	46.5675394324958	10.0452666274827	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	34.3942631907244	21.8810787198054	61.6554119123176	12.4968417297599	6.06636706846161	18.2087542437571	25.9927158190074	33.6724102114273	5.58278425201515	12.4457378939214	24.0651425777341	10.9671504211518	9.69302341500405	0.329987300814003	7.62879642285418	10.7458532923342	6.09707997972665	0	0.516129032258065	38	2	5	4	0	4	1	0	1	4	1	7	3	3	0	3	5	7.18668000000001	148.9124	5.08724669632868
CHEMBL2414400	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(Cl)cc5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4574992566764	-0.648068263698449	12.4574992566764	0.022302695940326	0.212776339114634	519.085	483.805	518.23362066	194	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.10810810810811	1.81081081081081	2.45945945945946	35.4956922373105	9.47441484688658	2.58801512806454	-2.56962742212324	2.67350297404859	-2.49531245091674	6.30127294965043	-0.148160630322147	1.5448579340343	1270.1125947546	26.5348049480737	21.8505233692925	22.6064523153109	17.5625530512528	13.3444517147836	13.7224161877929	11.8410605838461	12.2774963643181	9.93209386675311	10.1840701820926	8.24725684071991	8.37324499838966	-2.84	175906021.742369	25.794681732878	9.47612862154821	4.33708605440505	223.9351483037	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	55.306293170274	95.9510235035926	18.367192136358	0	14.3259373219437	29.5534450143697	5.26189155473849	0	34.3173665544399	71.8209293473022	0	63.2199913063957	0	6.06922131279227	5.73366747716219	0	0	11.6009398902325	17.9804514050517	14.3259373219437	39.9148119448085	71.2804144512509	52.6339065009574	5.02263331374133	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	22.7763514522255	61.6554119123176	12.4968417297599	0	24.2654682738464	32.0687359258413	22.0714703211947	5.58379962112576	6.1078145390651	24.0208402238496	10.6686489745738	10.0047818679325	0.452372251193332	9.81120177567319	10.9924753055395	6.13584321882509	0	0.516129032258065	37	2	5	4	0	4	1	0	1	4	1	6	3	3	0	3	5	6.53328000000001	143.9024	4.9381706927053
CHEMBL2414399	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(Cl)cc5Cl)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4983728849343	-0.679459987054458	12.4983728849343	0.036424436023605	0.185641058811959	553.53	519.258	552.194648308	200	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.13157894736842	1.86842105263158	2.52631578947368	35.4968372632116	9.47441480929856	2.58832255362527	-2.56962752851645	2.67414011751983	-2.49531254793364	6.35110113084074	-0.148160735351993	1.562905978805	1338.81977602797	27.4050484360768	22.1511375731121	23.662995465149	17.9732366537758	13.4501006179549	14.2060295639734	11.9553442497394	12.7989801569519	10.0134217326586	10.5758456708003	8.29333585645901	8.75638425785009	-2.55	253053132.352335	27.033400399344	9.8836324143382	4.40214997808169	234.238414530582	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	54.7648458852111	102.027043610426	23.3898254500993	0	14.3259373219437	41.1543849046023	5.26189155473849	0	34.3173665544399	71.8209293473022	0	62.1762575516754	0	6.06922131279227	5.73366747716219	0	0	23.201879780465	17.9804514050517	14.3259373219437	39.9148119448085	71.2804144512509	46.5675394324958	10.0452666274827	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	34.3942631907244	21.8810787198054	61.6554119123176	12.4968417297599	12.1327341369232	12.1423871752955	25.9927158190074	33.6724102114273	5.58265409388133	12.6556345033812	24.0744800558112	11.1111829088566	9.55771181142126	0.298701651266118	7.51620986215803	10.6701997522058	6.08878091657407	0	0.516129032258065	38	2	5	4	0	4	1	0	1	4	1	7	3	3	0	3	5	7.18668000000001	148.9124	4.61510920346945
CHEMBL2414382	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(F)c(F)c5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	14.0164008477664	-0.940552051364382	14.0164008477664	0.012968101247999	0.223628319310277	520.62	486.348	520.253749388	200	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.10526315789474	1.84210526315789	2.5	19.1597539885368	9.47441483347331	2.5881899220694	-2.56962738915713	2.67356702053007	-2.49531246838242	5.98150333997296	-0.148161730955111	1.55540387273753	1338.81977602797	27.4050484360768	22.1511375731121	22.1511375731121	17.9732366537758	13.4501006179549	13.4501006179549	11.9630555222429	11.9630555222429	10.0057460954985	10.0057460954985	8.2904128107591	8.2904128107591	-3.27	256319844.728145	26.3416194734059	9.48234599319177	4.18547918510333	221.962952882671	10.4705304309622	17.7462922306098	11.6344416820918	0	5.90717972935151	5.96930528795185	9.58907436814364	8.78083009534964	5.26189155473849	0	37.6389862115799	95.9510235035926	13.3445588226166	0	23.1067674172933	17.9525051241372	5.26189155473849	0	34.3173665544399	71.8209293473022	0	63.7654326062846	0	6.06922131279227	5.73366747716219	8.78083009534964	0	0	17.9804514050517	14.3259373219437	51.5492536269003	71.2804144512509	46.5675394324958	0	6.07602010683388	0	93.18	22.9566118808401	23.6317960182318	0	28.9792727213276	29.3931897370151	56.2307684045486	18.5632087982215	6.07602010683388	0	25.9927158190074	10.4705304309622	33.1514346306857	0	23.9686550048295	9.9501384438984	8.56915227265081	-1.91492155384421	5.79297680694197	9.88119406738862	5.93470366078247	0	0.516129032258065	38	2	5	4	0	4	1	0	1	4	1	7	3	3	0	3	5	6.15808000000001	138.8084	5.07160414774329
CHEMBL2414390	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccc(F)cc5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	13.5476874167067	-0.686957152587338	13.5476874167067	0.03958664655761	0.236734093722296	502.63	467.35	502.2631712	194	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.10810810810811	1.81081081081081	2.45945945945946	19.1421475849544	9.47441483646858	2.58802544072257	-2.56962741801364	2.67343367718778	-2.49531245606872	5.98147870272987	-0.148161182197614	1.5448579340343	1270.1125947546	26.5348049480737	21.8505233692925	21.8505233692925	17.5625530512528	13.3444517147836	13.3444517147836	11.8410605838461	11.8410605838461	9.93209386675311	9.93209386675311	8.24725684071991	8.24725684071991	-3.2	175906021.742369	25.4495898771031	9.27525195467612	4.2266929651545	217.797417479745	10.4705304309622	23.5635130716557	0	0	5.90717972935151	5.96930528795185	9.58907436814364	4.39041504767482	5.26189155473849	0	43.7053532800415	95.9510235035926	13.3445588226166	0	18.7163523696185	17.9525051241372	5.26189155473849	0	34.3173665544399	71.8209293473022	0	64.0145788337003	0	6.06922131279227	5.73366747716219	4.39041504767482	0	0	17.9804514050517	14.3259373219437	45.7320327858544	71.2804144512509	52.6339065009574	0	6.07602010683388	0	93.18	5.90717972935151	19.2413809705569	0	40.2114840317703	11.8358120923228	61.6554119123176	24.6295758666831	12.1327341369232	6.07602010683388	25.9927158190074	10.4705304309622	19.1162960656102	0	23.9766979027712	9.96602321756095	9.53091846895817	-0.020748483856325	8.42200424480899	10.6135348412188	6.06194040959465	0	0.516129032258065	37	2	5	4	0	4	1	0	1	4	1	6	3	3	0	3	5	6.01898000000001	138.8504	5.03763066432998
CHEMBL2414378	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5cccc(Cl)c5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4632949237852	-0.652709038732743	12.4632949237852	0.023857646213225	0.212776339114634	519.085	483.805	518.23362066	194	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.16216216216216	1.91891891891892	2.59459459459459	35.4956922420426	9.4744148516324	2.58804519302577	-2.56962737810285	2.67356480909388	-2.49531243148496	6.30255177935045	-0.148160630127488	1.55235208326835	1287.3625947546	26.5348049480737	21.8505233692925	22.6064523153109	17.5625530512528	13.3444517147836	13.7224161877929	11.84451490754	12.280950688012	9.91076254894563	10.1458596517334	8.28462366644986	8.48335112086494	-2.84	171725089.222955	25.794681732878	9.47612862154821	4.33708605440505	223.9351483037	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	55.306293170274	95.9510235035926	18.367192136358	0	14.3259373219437	29.5534450143697	5.26189155473849	0	34.3173665544399	71.8209293473022	0	63.2199913063957	0	6.06922131279227	5.73366747716219	0	0	11.6009398902325	17.9804514050517	14.3259373219437	39.9148119448085	71.2804144512509	52.6339065009574	5.02263331374133	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	22.7763514522255	61.6554119123176	12.4968417297599	0	24.2654682738464	32.0687359258413	22.0714703211947	5.58368992331145	6.26384928078226	24.0278644033479	10.654263466302	9.9239192640964	0.429843999586953	9.82270089649174	10.9420313399542	6.12961520390486	0	0.516129032258065	37	2	5	4	0	4	1	0	1	4	1	6	3	3	0	3	5	6.53328000000001	143.9024	4.94807608395389
CHEMBL2414398	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccccc5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4302908085589	-0.627739045591453	12.4302908085589	0.011657697200089	0.250878460979783	484.64	448.352	484.272593012	188	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.08333333333333	1.80555555555556	2.47222222222222	16.5420827812358	9.474414852588	2.5879366398022	-2.56962739075706	2.67334543507283	-2.49531243417008	5.98146299441283	-0.148160526918699	1.54509499339837	1219.95742271381	25.6645614600706	21.5499091654729	21.5499091654729	17.1687062011355	13.2447858757561	13.2447858757561	11.7001929627997	11.7001929627997	9.86166126463893	9.86166126463893	8.23751543497797	8.23751543497797	-3.13	123394841.606137	24.5593888753167	9.06876937663412	3.91555914708372	213.631882076818	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	61.9044544854263	83.8182893666693	13.3445588226166	0	14.3259373219437	17.9525051241372	5.26189155473849	0	34.3173665544399	71.8209293473022	0	64.263725061116	0	6.06922131279227	5.73366747716219	0	0	0	17.9804514050517	14.3259373219437	39.9148119448085	71.2804144512509	58.700273569419	0	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	17.7537181384842	61.6554119123176	12.4968417297599	0	18.1991012053848	44.2014700627645	10.4705304309622	5.58470529242205	0	23.9835620494634	9.97921880984745	10.2356777170248	0.552228949966282	12.3075753851132	11.1886533531595	6.1683784430033	0	0.516129032258065	36	2	5	4	0	4	1	0	1	4	1	5	3	3	0	3	5	5.87988	138.8924	4.89448981523003
CHEMBL2414379	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccccc5Cl)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.4711644368168	-0.659130768947463	12.4711644368168	0.025779437283368	0.212776339114634	519.085	483.805	518.23362066	194	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.13513513513514	1.86486486486487	2.54054054054054	35.4956924730467	9.47441481509527	2.5882283768203	-2.56962749348691	2.67393112147388	-2.49531252968734	6.31638990130697	-0.148160630782788	1.56033795484689	1287.3625947546	26.5348049480737	21.8505233692925	22.6064523153109	17.5793898036584	13.3504347789273	13.7283992519366	11.811022304999	12.2182224317396	9.95614682653457	10.3003528744403	8.26692705967871	8.45721490781792	-2.84	179335941.965919	25.794681732878	9.47612862154821	4.2381368568637	223.9351483037	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	55.2966401319017	95.9606765419648	18.367192136358	0	14.3259373219437	29.5534450143697	5.26189155473849	0	34.3173665544399	71.8209293473022	0	63.2199913063957	0	6.06922131279227	5.73366747716219	0	0	11.6009398902325	17.9804514050517	14.3259373219437	39.9148119448085	71.2804144512509	52.6339065009574	5.02263331374133	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	22.7763514522255	61.6554119123176	12.4968417297599	0	24.2654682738464	32.0687359258413	22.0714703211947	5.58355976517763	6.50615329764942	24.037201881425	10.6532342256118	9.78860766051362	0.398558350039069	9.82276865678324	10.8663777998257	6.12131614075228	0	0.516129032258065	37	2	5	4	0	4	1	0	1	4	1	6	3	3	0	3	5	6.53328000000001	143.9024	4.61421504115666
CHEMBL2414387	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccccc5F)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	14.6364968242791	-0.719894657836351	14.6364968242791	0.005723435868048	0.236734093722296	502.63	467.35	502.2631712	194	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.13513513513514	1.86486486486487	2.54054054054054	19.1421940918255	9.47441474643211	2.5883027119798	-2.56962738398387	2.67362575788575	-2.49531261362898	5.98153796498651	-0.148161184815616	1.56033795484689	1287.3625947546	26.5348049480737	21.8505233692925	21.8505233692925	17.5793898036584	13.3504347789273	13.3504347789273	11.811022304999	11.811022304999	9.95614682653457	9.95614682653457	8.26692705967871	8.26692705967871	-3.2	179335941.965919	25.4495898771031	9.27525195467612	4.12986472424558	217.797417479745	10.4705304309622	23.5635130716557	0	0	5.90717972935151	5.96930528795185	9.58907436814364	4.39041504767482	5.26189155473849	0	43.6957002416692	90.3972250502678	18.9080103143136	0	18.7163523696185	17.9525051241372	5.26189155473849	0	34.3173665544399	71.8209293473022	0	64.0145788337003	0	6.06922131279227	5.73366747716219	4.39041504767482	0	0	17.9804514050517	14.3259373219437	45.7320327858544	71.2804144512509	52.6339065009574	0	6.07602010683388	0	93.18	5.90717972935151	19.2413809705569	0	40.2114840317703	29.3931897370151	44.0980342676253	18.5632087982215	18.1991012053848	6.07602010683388	25.9927158190074	10.4705304309622	20.2002153196155	0	23.9739999352659	9.9597357851561	8.81515904901787	-0.194364187361398	8.68823933579559	10.2104597271301	6.01322170204704	0	0.516129032258065	37	2	5	4	0	4	1	0	1	4	1	6	3	3	0	3	5	6.01898000000001	138.8504	4.944621668625
CHEMBL2414384	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5ccco5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.3568533085589	-0.654236064151964	12.3568533085589	0.018673003322538	0.270428360217496	474.601	440.329	474.251857568	184	0	0.302410545841559	-0.464997951680167	0.464997951680167	0.302410545841559	1.2	1.97142857142857	2.62857142857143	16.5421170737108	9.47441563552253	2.58841400719334	-2.56962285761015	2.67335410774083	-2.4953123851309	5.98104395857321	-0.148160643498805	1.53879059778411	1183.64957788165	24.9574546788841	20.8034569175575	20.8034569175575	16.6687062011355	12.729270480122	12.729270480122	11.3049289374212	11.3049289374212	9.58086404183025	9.58086404183025	8.03217971802027	8.03217971802027	-3.07	85859094.2423584	23.6616117579959	8.54891474514744	3.76403329658051	206.426211340895	14.8876813680156	23.5065396494843	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	25.4965990362844	96.4635921187294	13.3445588226166	6.26316299563906	18.743088258997	17.9525051241372	5.26189155473849	0	34.3173665544399	71.8209293473022	0	52.5245827785477	0	6.06922131279227	5.73366747716219	0	0	0	17.9804514050517	14.3259373219437	39.9148119448085	71.4772103784284	51.1814862967266	0	6.07602010683388	0	106.32	5.90717972935151	14.8509659228821	0	28.476357144563	17.7537181384842	61.8522078394951	12.4968417297599	6.26316299563906	18.2087542437571	25.9927158190074	14.8876813680156	11.1604836814166	0	23.8861568447345	9.91578130984745	8.88708612204838	1.17086613001941	5.87438294184371	12.4891434386513	6.11609953143867	0	0.551724137931034	35	2	6	4	0	4	0	1	1	5	1	6	3	3	0	3	5	5.47288	131.1584	4.63004239265395
CHEMBL2414385	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C\c5cccs5)/C(=C(\C#N)C(N)=O)[C@@]4(C)CC[C@@H]32)C1	12.3828949752256	-0.620222458709787	12.3828949752256	0.007098929248464	0.245479447727638	490.669	456.397	490.229013948	184	0	0.302410545841559	-0.462223591107899	0.462223591107899	0.302410545841559	1.2	1.97142857142857	2.62857142857143	32.1334742442887	9.47441584874446	2.58808002840837	-2.56962612730807	2.67367703738	-2.49531232831775	7.10400717298672	-0.148160286608304	1.53879059778411	1186.89469037949	24.9574546788841	20.8034569175575	21.6199534984852	16.6687062011355	12.729270480122	13.6089232913769	11.3049289374212	12.2842012455837	9.58086404183025	10.4001810662435	8.03217971802027	8.71388451898749	-2.65	85859094.2423584	24.0624888132912	8.7798701209858	3.88725067823868	211.27224534723	10.4705304309622	17.7462922306098	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	11.3367858779347	31.562966104746	95.7772878207338	18.2217060163179	0	14.3259373219437	29.289291002072	5.26189155473849	0	34.3173665544399	71.8209293473022	0	50.7583823282014	0	6.06922131279227	5.73366747716219	0	0	11.3367858779347	17.9804514050517	14.3259373219437	39.9148119448085	70.5941101532553	45.8812351345001	0	6.07602010683388	0	93.18	5.90717972935151	14.8509659228821	0	28.476357144563	17.7537181384842	60.9691076143219	12.4968417297599	11.3367858779347	6.06636706846161	43.5151657647688	10.4705304309622	5.57902481904927	1.66960362772169	25.0581603875364	11.9926945501836	9.21379651299489	0.59784690316608	6.27876691765626	11.2692524040702	6.17418721095492	0	0.551724137931034	35	2	5	4	0	4	0	1	1	5	1	6	3	3	0	3	5	5.94138000000001	136.7694	4.68930668765664
CHEMBL3218623	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5nnnn5C[C@@]4(C)CC[C@@H]32)C1	11.391388715826	-0.146992025342321	11.391388715826	0.075497832352765	0.560108464930048	370.497	340.257	370.2368762	146	0	0.302410545841559	-0.4622235911079	0.4622235911079	0.302410545841559	1.22222222222222	2.07407407407407	2.88888888888889	16.5420671037465	9.46384659499217	2.55953718574964	-2.59030668312483	2.62202896280946	-2.53740216258544	5.65784719950196	-0.148449484465191	1.43550521779459	801.857198097735	18.8111903089421	16.6489565583681	16.6489565583681	12.8886138899737	10.5073406785768	10.5073406785768	9.8832048158694	9.8832048158694	8.42902907524124	8.42902907524124	6.98223814017185	6.98223814017185	-1.72	2034805.46997238	17.3833025769656	5.88653456672421	2.58518739989615	160.275821646342	4.73686295380005	6.1039663877483	5.82440449799993	0	0	5.96930528795185	4.79453718407182	4.68180293514519	0	5.09868180830104	25.4965990362844	71.1145773832175	19.7653804455426	6.54475640591258	9.53140013787187	5.96930528795185	0	20.207254934756	28.5836990772777	78.3656857532148	0	17.4735291349031	0	0	0	0	0	0	32.2805266104561	22.4969781667105	28.5836990772777	65.1205458346279	11.6491246369032	0	0	0	69.9	0	4.79453718407182	0	17.4882621450969	17.2508025617196	50.3911750647039	19.7653804455426	5.57310453006927	4.68180293514519	35.4489465058259	4.73686295380005	7.58328934642059	0	11.391388715826	12.4187700065076	2.1206230935454	3.03050626872839	0	10.362538721992	7.4262171803134	0	0.80952380952381	27	0	6	3	1	4	0	1	1	6	0	6	1	2	0	2	5	3.3299	99.544	4.10259286033842
CHEMBL3218624	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5nnnn5[C@H](C)[C@@]4(C)CC[C@@H]32)C1	11.42213192205	-0.147929429688816	11.42213192205	0.070888778854823	0.542580257994521	384.524	352.268	384.252526264	152	0	0.302410545841559	-0.4622235911079	0.4622235911079	0.302410545841559	1.21428571428571	2.03571428571429	2.82142857142857	16.5420694412945	9.45351198281996	2.57849997337348	-2.60411422651088	2.64131181659313	-2.54814629109797	5.65786031802398	-0.148602998368006	1.45810758344257	832.258023427447	19.6814337969452	17.5192000463711	17.5192000463711	13.3261709460344	10.9617838154983	10.9617838154983	10.1978870722105	10.1978870722105	9.11365002957642	9.11365002957642	7.33736970566864	7.33736970566864	-1.72	3216971.32137545	18.317565723001	6.13667376454714	2.45043796838352	166.640763760739	4.73686295380005	6.1039663877483	5.82440449799993	0	0	5.96930528795185	4.79453718407182	4.68180293514519	0	5.09868180830104	25.4965990362844	78.0383145829081	19.7653804455426	6.04184082914796	9.53140013787187	5.96930528795185	0	20.207254934756	28.5836990772777	84.7865073761408	0	17.4735291349031	0	0	0	0	0	0	32.2805266104561	15.9522217607979	28.5836990772777	78.0861238634665	11.6491246369032	0	0	0	69.9	0	4.79453718407182	0	22.9032526144937	17.8776529214707	43.8464186587914	19.7653804455426	5.57310453006927	0	47.0544866406617	4.73686295380005	7.6390193739688	0	11.42213192205	12.6006218583595	2.06647296127026	2.97600404956708	0.356560655253837	10.3118904426185	8.79396540357878	0	0.818181818181818	28	0	6	3	1	4	0	1	1	6	0	6	1	2	0	2	5	3.8909	104.255	4.81474123470342
CHEMBL2010914	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)NCCNC(=O)CN)CC[C@]23C)C1(C)C	14.1681122310137	-0.385390031219982	14.1681122310137	0.014145248817207	0.204676045536928	597.885	538.413	597.450557368	242	0	0.302419653309882	-0.461983285133542	0.461983285133542	0.302419653309882	0.906976744186046	1.6046511627907	2.27906976744186	16.543529312953	9.33006324723527	2.6923564494826	-2.71155091641208	2.75455110688129	-2.65790444431009	5.84098754970138	-0.212400835489779	1.46834639050651	1165.13774761012	31.587211190881	28.237076689611	28.237076689611	20.0808593306878	17.210883990657	17.210883990657	16.5713883642889	16.5713883642889	14.6070013278034	14.6070013278034	11.8926321926139	11.8926321926139	-1.89	1726883841.43926	32.5017800184096	11.170552842774	4.80481902250786	259.831192825747	21.1041076389749	6.1039663877483	0	11.814359458703	0	5.96930528795185	14.3836115522155	0	0	0	60.1152850347375	103.621896245331	25.4282404809126	11.9597468753094	19.1204745060155	17.7836647466549	0	10.6335772080127	62.398150054953	119.281258591607	19.6342692177377	11.6491246369032	0	0	16.3672446851748	0	0	0	43.5219003521409	19.1204745060155	56.6644825777909	113.177292203859	11.6491246369032	0	0	0	110.52	0	14.3836115522155	0	63.425245933461	36.7611369964707	51.3665729834081	6.42082162292601	12.4968417297599	0	65.1757577126809	10.4705304309622	5.91943043982142	0	37.7895022860814	6.03614350650482	6.95356190617588	2.15412543490351	0	12.0318596745763	19.5320434186034	0	0.861111111111111	43	4	7	5	0	5	0	0	0	5	3	7	6	4	0	4	5	5.7668	169.5968	4.84466396253494
CHEMBL139835	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	12.8085309707901	-1.03129541708659	12.8085309707901	0.042266120456957	0.616611611619048	416.945	387.713	416.175437088	156	0	0.303141909102193	-0.450640537771929	0.450640537771929	0.303141909102193	1.10344827586207	1.79310344827586	2.44827586206897	35.4957053910164	9.47251557056386	2.7000323382205	-2.57450665484753	2.7196102874031	-2.58062046150787	6.32365790368228	-0.18484978324003	1.59678281721548	902.556734437875	20.9303569413886	17.5879434251248	18.3438723711433	13.5590387407331	10.9037621812033	11.2817266542125	10.4683650350888	10.8755651618295	9.49834026988483	9.82792849092487	8.02646919714522	8.43010232656518	-1.42	4562110.49262418	19.5379936315823	5.83833477566321	2.24482955771444	176.625935583457	4.73686295380005	0	17.1675407037136	0	0	5.96930528795185	14.3836115522155	0	0	0	31.5244343964476	74.3485941358694	28.7039105367592	0	19.1204745060155	29.1367350709142	0	0	40.4195111696005	65.4001077243762	0	22.7574310958506	0	0	0	0	0	11.6009398902325	23.1368459916654	19.1204745060155	40.4195111696005	59.7990569133925	22.7574310958506	0	0	0	60.44	5.60105081098369	14.3836115522155	0	46.1194942579595	23.2889200673624	31.2563910217733	6.92373719969062	6.92373719969062	6.07602010683388	19.9234945062151	16.3378028440326	5.81631100567969	6.79089839485177	37.1273226383765	0.712510445536239	-0.454893484399932	1.26904086860699	0	8.18257100483291	7.41735023762697	0	0.708333333333333	29	0	4	5	0	5	0	0	0	4	0	5	2	3	0	3	5	4.6076	108.953	4.4907974776689
CHEMBL1172956	CC(=O)Oc1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4	12.8505944244982	-0.365926818258167	12.8505944244982	0.032605295204501	0.390637794185918	323.304	310.2	323.079372516	120	0	0.307524465460638	-0.453571612894134	0.453571612894134	0.307524465460638	1.08333333333333	1.83333333333333	2.58333333333333	16.6968142399343	10.0243747659086	2.23300799769462	-2.1090536652079	2.39606772078577	-2.17881283207188	6.0840231192384	-0.131392095566865	1.93882163284271	1112.26855855635	16.4219207729514	12.9191764681374	12.9191764681374	11.6141935407296	7.72849096944979	7.72849096944979	6.03005183409049	6.03005183409049	4.57708719730313	4.57708719730313	3.63915546671861	3.63915546671861	-3.02	664352.824340749	13.4218253578043	4.50300387312215	1.70554294801613	135.701079804042	18.7776885091915	5.74951183328391	11.4990236665678	6.79294230609983	5.55926689505201	5.96930528795185	9.58907436814364	0	0	0	0	36.2497413884695	24.2409420345328	10.9029249320811	19.005126045472	27.6446786489625	0	4.56709964779136	0	19.8893152285292	6.79294230609983	40.1827238446673	0	17.2485354998517	19.7698557564522	0	17.2485354998517	0	17.329347241843	17.7601152129104	0	12.4871886913876	29.0600054579183	0	21.6753733610106	0	66.76	0	9.58907436814364	0	18.3215144891037	29.1795161202291	28.2734222611689	6.92373719969062	10.633466716253	18.1991012053848	0	14.2105888614001	17.9085803325896	0	24.1695837745107	2.2512750377929	1.88654672671538	1.3394556510876	7.21759660808768	0.739961262282691	2.15366727360008	0	0.222222222222222	24	0	6	0	2	2	2	1	3	6	0	6	1	0	0	0	5	2.3648	86.85	4.48148606012211
CHEMBL1922245	CC(=O)Oc1cc2ccn3c(=O)c4cc5c(cc4c(c1)c23)OCO5	12.7993444244982	-0.390019788779709	12.7993444244982	0.119410850760057	0.306275606851778	321.288	310.2	321.063722452	118	0	0.307524647892498	-0.453571612867016	0.453571612867016	0.307524647892498	1.08333333333333	1.83333333333333	2.58333333333333	16.696812432165	10.0387708648726	2.19663308184652	-2.09031835214406	2.38886023333617	-2.11854329997995	6.12657118766751	-0.131383338999668	1.9814123463822	1207.29318833325	16.4219207729514	12.6596634441436	12.6596634441436	11.6141935407296	7.43891717051499	7.43891717051499	5.74425741867299	5.74425741867299	4.27068233500977	4.27068233500977	3.32564234483256	3.32564234483256	-3.28	664352.824340749	13.1858047150742	4.38026231962103	1.64813841239022	134.655080096516	14.2105888614001	5.74951183328391	11.4990236665678	6.79294230609983	5.55926689505201	5.96930528795185	13.9897689744054	0	0	0	0	30.331835342308	29.2792534146981	10.9029249320811	19.005126045472	33.0309028634273	0	4.40069460626179	0	6.92373719969062	6.79294230609983	46.882482993045	0	17.2485354998517	19.7698557564522	0	17.2485354998517	0	17.1629422003135	4.79453718407182	0	6.92373719969062	41.323216097993	0	27.0615975754755	0	66.24	5.96930528795185	9.58907436814364	0	12.3522092011518	22.6347597143165	21.6753733610106	6.92373719969062	34.8630064517213	6.06636706846161	0	14.2105888614001	17.6604943065125	0	24.1003171928781	2.93124433106576	0.674355211220291	1.21961154677921	8.85878314751827	1.72378023431595	1.4980806963766	0	0.111111111111111	24	0	6	0	1	1	2	2	4	6	0	6	1	0	0	0	5	2.6977	87.2970000000001	4.67778070526608
CHEMBL494409	CC(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O	12.2182388102839	-0.61921685093823	12.2182388102839	0.005985999698843	0.172673132890939	508.479	484.287	508.136946968	192	0	0.307657268697485	-0.507819387792939	0.507819387792939	0.307657268697485	0.594594594594595	0.972972972972973	1.37837837837838	16.578220616744	10.1309459179733	2.11622086369028	-2.08769117407145	2.30195012007893	-2.0679315609663	6.02189794827163	-0.134244689891188	2.15747459872519	1314.46209090441	27.5348049480737	20.4723011707606	20.4723011707606	17.4216317487679	10.7520059034258	10.7520059034258	7.42515838479873	7.42515838479873	4.12701780131563	4.12701780131563	2.80613895176451	2.80613895176451	-4.99	59473933.3148922	28.2486799333113	13.192566455862	10.0296684491407	211.9498451154	24.0539792100409	5.75916487165618	28.7812922795006	0	0	23.8772211518074	23.9726859203591	0	0	0	24.284774350591	47.5444114709082	33.7709689055964	0	48.0266651304	41.8125063118401	0	0	0	27.6949487987625	0	71.5123305863215	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.766993493013	23.9726859203591	0	38.8218517821565	60.3854276029275	0	12.1520402136678	0	142.5	29.6604660981723	29.0792133151998	0	28.7572122047918	11.126902983394	6.07602010683388	76.2644974999445	12.1327341369232	0	0	18.9474518152002	20.0665109024565	0	57.2941733269826	10.0888505447834	0.954414476031609	-3.21047381733855	8.75954523810891	6.25532677298169	4.79165255599378	0	0.148148148148148	37	1	10	0	0	0	2	0	2	10	1	10	9	0	0	0	2	4.1254	131.9068	4.88941028970075
CHEMBL3786261	CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CCl	11.8560117472915	-0.399715599717253	11.8560117472915	0.135900415721844	0.488772117481831	294.738	279.618	294.07712002	106	0	0.307535026397845	-0.426350901443051	0.426350901443051	0.307535026397845	1.45	2.15	2.8	35.4956634911353	10.0096645660646	2.32006355906378	-2.22478902826731	2.35706784008189	-2.2798031050468	6.26887219297584	-0.131480009119273	2.35476148512318	571.292372930652	14.6983061338198	11.298101443722	12.0540303897404	9.52407580545315	6.22055078352212	6.75507326734697	4.5586044359941	4.82586567790652	2.96396669603538	3.19259850208681	2.19684193721463	2.31930074153135	-1.88	35878.3211254804	14.5274683566464	6.04859442573594	2.98785560473431	121.710256713915	4.73686295380005	11.6295152782542	0	0	5.90717972935151	5.96930528795185	9.58907436814364	5.00891252395453	5.10140752573972	11.6009398902325	18.1991012053848	12.9901042681522	24.6196953170843	6.04184082914796	14.3259373219437	29.1891099103066	0	5.00891252395453	5.10140752573972	26.3101368514552	5.88000344497034	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.6009398902325	28.4770859889989	9.58907436814364	0	31.8735883431522	29.3668757995862	0	0	0	58.97	5.96930528795185	9.58907436814364	0	17.8290240034698	12.1703334562099	11.2751364944677	11.9326497236452	12.1327341369232	19.0564713366138	5.10140752573972	16.3378028440326	5.19392361111111	5.61081050887433	23.0196530927186	5.57856434240363	1.59061240236836	-0.3611556664847	6.85496793727779	0.598122008062484	3.19227954144621	0	0.357142857142857	20	0	5	0	1	1	1	0	1	4	0	6	3	0	0	0	2	2.5	75.784	5.44611697335613
CHEMBL3786766	CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN(C(C)C)C(C)C	12.9968450806248	-0.378005116659968	12.9968450806248	0.049186980347695	0.576951712236068	359.47	330.238	359.220891788	142	0	0.307535026397852	-0.426350901438619	0.426350901438619	0.307535026397852	1.23076923076923	1.84615384615385	2.42307692307692	16.535223845412	10.0075961133619	2.33852788778879	-2.31872007529638	2.35910939998871	-2.44362356662333	5.89006178711313	-0.1348310776841	2.27856017320184	689.296751172873	19.4303569413886	16.5220511045919	16.5220511045919	12.2012850581556	9.09531616387936	9.09531616387936	7.2848033655843	7.2848033655843	4.49406691674033	4.49406691674033	3.32567856371716	3.32567856371716	-2.21	470937.18864844	20.1062018803858	8.44763982424876	4.69465934127065	155.356476843617	4.73686295380005	5.74951183328391	0	0	5.90717972935151	5.96930528795185	14.4889840989941	5.00891252395453	5.10140752573972	0	18.1991012053848	40.6850530669147	36.7033769753802	12.5865972350605	14.3259373219437	17.5881700200741	0	9.90882225480501	5.10140752573972	66.0887673085136	6.54475640591258	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	46.1254303390876	9.58907436814364	0	59.5685371419147	29.3668757995862	0	0	0	62.21	0	9.58907436814364	0	30.0020075047472	18.7150898621225	11.2751364944677	6.92373719969062	11.0752795924161	25.1228384050755	37.6962660553527	4.73686295380005	5.34040766460905	0	26.553575229768	6.02251181027967	1.69344057067271	0.056396128405959	7.61203546254998	0.632316704459562	11.9226497625884	0	0.55	26	0	6	0	1	1	1	0	1	5	0	6	6	0	0	0	2	3.38	102.042	4.61065668874792
CHEMBL3787476	CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCC(C(C)=O)CC1	12.99421973419	-0.394161095121142	12.99421973419	0.082636054421768	0.574894839112872	385.464	358.248	385.200156344	150	0	0.307535026397852	-0.426350901438619	0.426350901438619	0.307535026397852	1.14285714285714	1.82142857142857	2.46428571428571	16.5352398926797	9.93224259961406	2.34068995032936	-2.31669637739227	2.35981195722749	-2.42470037551727	5.89056318458857	-0.134294003042293	1.71054432172714	796.595363166963	20.2587840661348	16.6813762506124	16.6813762506124	13.3462443482985	9.71126870041468	9.71126870041468	7.586045791069	7.586045791069	5.37101079528513	5.37101079528513	3.896950349974	3.896950349974	-2.54	2004642.76107615	20.200877679989	8.64566306567963	4.64785979924057	164.877109904528	4.73686295380005	11.5327567796488	0	0	5.90717972935151	5.96930528795185	19.2835212830659	5.00891252395453	5.10140752573972	0	18.1991012053848	45.84499752552	30.5376013632457	12.5865972350605	19.1204745060155	23.371414966439	0	9.90882225480501	11.0193135719011	46.0755172969979	19.6342692177377	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	52.9145064389817	14.3836115522155	5.91790604616139	51.6389687886949	29.3668757995862	0	0	0	79.28	5.96930528795185	14.3836115522155	0	30.1949279569384	12.1703334562099	37.2062925521449	11.9326497236452	19.0564713366138	19.0564713366138	10.0013172565902	4.73686295380005	5.33509593631461	0	38.0463435946525	5.97687678466448	1.64648500265834	0.328404796525045	6.99421595739677	2.19808903471602	6.64115555973885	0	0.523809523809524	28	0	7	0	2	2	1	0	1	6	0	7	5	0	1	1	3	2.5622	104.909	5.16749108729376
CHEMBL3785833	CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCC(O)CC1	12.8647830057949	-0.390890556136317	12.8647830057949	0.082529761904761	0.65376231899664	359.426	334.226	359.18450628	140	0	0.307535026397852	-0.426350901438619	0.426350901438619	0.307535026397852	1.26923076923077	1.96153846153846	2.65384615384615	16.5352473386682	10.0072011720178	2.33692765849944	-2.30762336709813	2.35883071357297	-2.4260386166492	5.88984889564603	-0.134379297988073	1.75769287987102	710.490713451758	18.6814337969452	15.2203415556485	15.2203415556485	12.4355607457755	8.9766683103351	8.9766683103351	6.93229546225075	6.93229546225075	4.76561959330695	4.76561959330695	3.47679469414577	3.47679469414577	-2.25	819068.789662495	18.5383872183995	7.96865889212828	4.28481655180303	152.779937327887	9.84339034864076	5.74951183328391	0	0	5.90717972935151	5.96930528795185	14.4889840989941	5.00891252395453	5.10140752573972	0	18.1991012053848	25.8317475140042	37.7092081289095	18.6905636228088	19.4324647167844	17.5881700200741	0	9.90882225480501	5.10140752573972	45.2557464850555	19.6342692177377	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	58.3417552752058	9.58907436814364	0	44.7152315890042	29.3668757995862	0	0	0	82.44	5.96930528795185	14.6956017629844	0	24.5977433521603	38.1014895138871	11.2751364944677	11.9326497236452	12.1327341369232	23.9563810674643	5.10140752573972	4.73686295380005	5.31683766324865	0	26.3043353912543	15.5626536457159	1.65348224783741	-0.006943633116522	7.00181648927774	1.72448970967889	4.94332848610363	0	0.526315789473684	26	1	7	0	2	2	1	0	1	6	1	7	4	0	1	1	3	1.7179	96.7448	4.59108197915322
CHEMBL3786451	CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCCC1	12.7335117472915	-0.367564345310107	12.7335117472915	0.003353647014361	0.628299287453122	329.4	306.216	329.173941596	128	0	0.307535026397852	-0.426350901438619	0.426350901438619	0.307535026397852	1.25	1.95833333333333	2.66666666666667	16.5352207596671	10.008419000529	2.33471631870394	-2.2522252166245	2.35869615211029	-2.3662168549066	5.88985770312109	-0.133548334359092	1.81266442923087	665.227761120153	17.1040835277556	14.1957776909589	14.1957776909589	11.5417138956582	8.40197283966021	8.40197283966021	6.40822846798275	6.40822846798275	4.4072012893656	4.4072012893656	3.34008490875521	3.34008490875521	-2.21	385526.59360866	16.6409196961433	7.13131621409361	3.64375748325701	141.620761461294	4.73686295380005	5.74951183328391	0	0	5.90717972935151	5.96930528795185	14.4889840989941	5.00891252395453	5.10140752573972	0	18.1991012053848	38.9212603258294	24.6196953170843	12.5865972350605	14.3259373219437	17.5881700200741	0	9.90882225480501	5.10140752573972	39.1517800973072	19.6342692177377	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	47.1312614926168	9.58907436814364	0	44.7152315890042	29.3668757995862	0	0	0	62.21	0	9.58907436814364	0	17.9183258464513	18.7150898621225	37.2062925521449	6.92373719969062	11.0752795924161	25.1228384050755	10.0013172565902	4.73686295380005	5.31629243827161	0	26.2527648532758	6.00728883219955	1.73191846182918	0.128038031443064	7.14939612380765	2.95098856877717	5.62997935706269	0	0.5	24	0	6	0	2	2	1	0	1	5	0	6	4	0	1	1	3	2.357	90.738	5.20690839982342
CHEMBL3787380	CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCCCC1	12.8457566452507	-0.366406937902699	12.8457566452507	0.001275982615269	0.622874066775972	343.427	318.227	343.18959166	134	0	0.307535026397852	-0.426350901438619	0.426350901438619	0.307535026397852	1.2	1.92	2.64	16.5352221803574	10.0076121749479	2.33338770448328	-2.29016789643671	2.3586820348884	-2.40123183349766	5.88981882940953	-0.13403367566904	1.78661970371798	680.24682005558	17.8111903089421	14.9028844721454	14.9028844721454	12.0417138956582	8.90197283966021	8.90197283966021	6.76178185857602	6.76178185857602	4.6572012893656	4.6572012893656	3.51686160405185	3.51686160405185	-2.21	573800.153609612	17.6078257671012	7.78139302616504	4.25389429353554	147.985703575691	4.73686295380005	5.74951183328391	0	0	5.90717972935151	5.96930528795185	14.4889840989941	5.00891252395453	5.10140752573972	0	24.6199228283108	38.9212603258294	24.6196953170843	12.5865972350605	14.3259373219437	17.5881700200741	0	9.90882225480501	5.10140752573972	45.5726017202333	19.6342692177377	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	47.1312614926168	9.58907436814364	0	51.1360532119303	29.3668757995862	0	0	0	62.21	0	9.58907436814364	0	17.9183258464513	18.7150898621225	37.2062925521449	13.3445588226166	11.0752795924161	25.1228384050755	10.0013172565902	4.73686295380005	5.33282136389144	0	26.4288041299332	6.0409304138322	1.73603368816663	0.135491735146768	7.16352864217312	4.19111875657899	5.63793793694435	0	0.526315789473684	25	0	6	0	2	2	1	0	1	5	0	6	4	0	1	1	3	2.7471	95.355	5.39040559077478
CHEMBL3785758	CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCCCC1C	12.9913122008062	-0.367495092172671	12.9913122008062	0.001640684051398	0.613437021614557	357.454	330.238	357.205241724	140	0	0.307535026397852	-0.426350901438619	0.426350901438619	0.307535026397852	1.26923076923077	2.03846153846154	2.76923076923077	16.5352243532373	10.0043345442891	2.3408872619849	-2.33833793411359	2.36021062909503	-2.44205697310343	5.89000233913912	-0.134684281994657	1.79752652321431	716.007886807276	18.6814337969452	15.7731279601485	15.7731279601485	12.4523974981812	9.32954252304402	9.32954252304402	7.24025294704382	7.24025294704382	5.12857488236564	5.12857488236564	3.77429349243355	3.77429349243355	-2.21	834846.232499715	18.5772064777084	7.99464548278797	4.1237482843372	154.350645690087	4.73686295380005	5.74951183328391	0	0	5.90717972935151	5.96930528795185	14.4889840989941	5.00891252395453	5.10140752573972	0	24.6199228283108	39.3002411196075	30.6615361462323	12.5865972350605	14.3259373219437	17.5881700200741	0	9.90882225480501	5.10140752573972	58.5381797490718	13.0895128118252	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	46.6283459158522	9.58907436814364	0	58.0597904116209	29.3668757995862	0	0	0	62.21	0	9.58907436814364	0	17.9183258464513	24.7569306912705	30.6615361462323	13.3445588226166	11.0752795924161	25.1228384050755	16.9250544562808	4.73686295380005	5.34987897706016	0	26.6521259848459	6.0726348733938	1.73241974258839	0.129975854539347	7.5862370937177	4.15050391341951	6.82622356043515	0	0.55	26	0	6	0	2	2	1	0	1	5	0	6	4	0	1	1	3	3.1356	99.95	4.95467702121334
CHEMBL604523	CC(=O)[C@@H]1[C@@H](O)C[C@H](Br)[C@@]2(C)CC[C@@]3(C)[C@H](C(C)C)CC[C@@H]3[C@@H]12	12.4460026140086	-0.476481481481482	12.4460026140086	0.144457199546485	0.691989787082947	385.386	352.122	384.166392396	132	0	0.135298488012015	-0.392325560033844	0.392325560033844	0.135298488012015	1.17391304347826	1.78260869565217	2.34782608695652	79.9187334800722	9.45389477497043	2.63602871994994	-2.60654787010809	2.67950562151212	-2.59655591915292	9.09260836617566	-0.152632780309396	2.03998081652296	490.033345531646	17.1543360594498	15.3104121492332	16.8964086883479	10.6255687632257	9.45205041294374	10.3677259417354	9.47879418505002	10.584112325221	8.11969677400128	9.53943045205263	6.93074339273944	7.84789295728454	0.11	119819.142551167	17.9177719682144	5.83002283270241	2.47468216189135	149.478961198659	5.10652739484071	5.78324494636494	0	0	0	0	4.79453718407182	0	0	0	43.6248926967119	73.5294504377598	10.7450801164582	6.1039663877483	9.90106457891253	21.7131888443143	0	0	40.4195111696005	77.6539345711283	0	0	0	0	0	0	0	15.9299438979493	21.8209127992508	4.79453718407182	40.4195111696005	66.7227941130832	0	0	0	0	37.3	6.1039663877483	9.90106457891253	0	17.1161414619231	34.4167043011038	5.91790604616139	25.683286491704	6.92373719969062	0	43.6248926967119	0	0	3.89057362528345	12.7730859473419	10.6913003905266	0.487535903250189	2.41555803571429	0	5.21780005983875	11.2741460380449	0	0.95	23	1	2	3	0	3	0	0	0	2	1	3	2	3	0	3	3	4.82450000000001	97.4998	4.52287874528034
CHEMBL590076	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=S)CC[C@]4(C)[C@H]3CC[C@]12C	12.2564821920626	0.227563362313092	12.2564821920626	0.227563362313092	0.546121947521559	387.593	354.329	387.234433676	148	0	0.183810455613461	-0.374896071015419	0.374896071015419	0.183810455613461	1.18518518518519	1.96296296296296	2.66666666666667	32.0920468133249	9.46471823433336	2.5902089527558	-2.57758970100848	2.66165337825278	-2.50616041625993	7.79741260710982	-0.127209744790507	1.59208994085222	729.069534628902	19.396976746569	16.8846660410578	17.7011626219855	12.7536913009629	10.5900612190227	10.9983095094866	9.86683412730007	10.3066605329275	8.77781423440008	8.86910132731761	7.45384123588816	7.49948478234692	-1.23	1330159.30781809	19.1023460344765	6.68070884817071	2.9689055672445	167.965621517822	5.73366747716219	5.78324494636494	5.11243688472476	0	0	0	10.2203285811822	0	5.10140752573972	0	19.4205789294505	105.167902810257	5.91790604616139	5.7116850027707	4.79453718407182	28.8252402769071	0	5.42579139711039	45.336680126341	72.13778458248	0	11.6491246369032	0	0	11.1594588742726	0	0	12.2178734430467	16.6073668338604	4.79453718407182	34.5016051234391	72.13778458248	16.7505321626429	0	0	0	67.48	0	4.79453718407182	0	10.5274273541215	17.1161414619231	42.7278680100329	32.1041081146301	5.57310453006927	6.92373719969062	30.4506934290652	17.9515409202089	0	4.87349230403633	12.2564821920626	4.61656111985657	11.4519600225826	2.98526565389338	0	11.7491519736266	6.73375340060858	0	0.772727272727273	27	3	4	4	0	4	0	0	0	3	2	5	2	3	0	3	4	4.3436	113.2301	4.79588001734408
CHEMBL3247245	CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3onc(C)c3C(=O)C12C	13.2148667800454	-1.32798611111111	13.2148667800454	0.00552343159486	0.767401292327655	341.319	326.199	341.0899372	128	0	0.1863128425292	-0.507052774923693	0.507052774923693	0.1863128425292	1.24	1.92	2.56	16.4964828764457	9.71038083429312	2.55157041095218	-2.26124230461958	2.57727781123155	-2.35309590357027	6.13713313224179	0.090348821984698	2.1088457169826	1028.9177618071	18.2566303550217	14.051984217545	14.051984217545	11.6903003642283	7.70136557443428	7.70136557443428	6.52953366640738	6.52953366640738	5.02752148016713	5.02752148016713	3.58523026517468	3.58523026517468	-3.09	492410.886324532	15.4384248505378	4.50173082942131	1.62132332087557	142.062101500667	19.4730126804548	33.9861423326017	17.3267373116043	0	0	0	9.58907436814364	0	0	0	5.15666325712545	27.6949487987625	11.6394715985309	16.8208309782425	29.0620870485984	17.6425099995638	0	5.15666325712545	0	33.1099392681593	0	39.4671462521671	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	26.9362079395367	5.41499046939678	13.8474743993812	57.1445301480358	10.2822598086295	0	6.07602010683388	0	109.86	11.1982354157617	19.8021291578251	0	51.2415472118383	11.2573794865455	0	19.9234945062151	13.8474743993812	0	5.15666325712545	9.2599578907734	10.9296782879819	0	25.26364250021	24.7160579648526	-0.331491795792389	-0.894090188544551	0	1.53419690098262	6.0320063303099	0	0.277777777777778	25	2	7	1	1	2	1	1	2	7	2	7	1	0	0	0	4	2.79274	86.0406	5.55284196865778
CHEMBL1242272	CC(=O)c1c(O)cc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1O	11.3601058993425	-0.392139598958908	11.3601058993425	0.082576331945119	0.384627265238878	372.505	340.249	372.230059504	148	0	0.166771777399783	-0.506907350370914	0.506907350370914	0.166771777399783	0.888888888888889	1.40740740740741	1.92592592592593	16.4774186327376	10.0649677045211	2.13862728796649	-2.08762306127003	2.3236094660869	-1.97828093070553	5.99161687683591	0.100771840294808	2.4691351801634	711.740397613859	20.396976746569	17.1332090238085	17.1332090238085	12.7012850581556	9.34671461530046	9.34671461530046	7.163493650476	7.163493650476	4.22682926663648	4.22682926663648	2.6497920577454	2.6497920577454	-2.49	470054.605403509	22.5507996736026	11.2711876467795	8.6264499178047	162.430144801629	14.9499177434815	29.4188689560616	5.78324494636494	0	0	0	4.79453718407182	0	0	0	28.8713538038756	66.3779925969911	12.1327341369232	0	19.7444549275533	5.78324494636494	0	0	0	60.3019724901572	6.60688196451292	52.6435595393297	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	22.6031817005593	0	0	70.659961165926	47.0801080476327	0	0	0	66.76	5.78324494636494	15.0075919737532	0	17.0624751582648	12.3563937977968	25.683286491704	35.7757849268216	0	6.07602010683388	39.8469890124303	4.73686295380005	5.54642943137834	0	11.3601058993425	19.6496610495268	3.90757057860719	-0.607034269442919	2.69084713476759	10.6825576809007	10.1031958282531	0	0.434782608695652	27	2	4	0	0	0	1	0	1	4	2	4	10	0	0	0	1	6.09840000000001	110.6841	4.42021640338319
CHEMBL401606	CC(=O)c1c(O)cc(OC/C=C(\C)CCC=C(C)C)cc1O	11.2749365276833	-0.392071663605754	11.2749365276833	0.082596965406378	0.579524322190043	304.386	280.194	304.167459248	120	0	0.166771777399783	-0.506907350370914	0.506907350370914	0.166771777399783	1.09090909090909	1.68181818181818	2.18181818181818	16.477412807338	10.095802981834	2.13826758621522	-2.08690351183396	2.32323458734332	-1.97811260996111	5.99158624781566	0.10077294058782	2.61777027727443	570.099873760178	16.6983061338198	13.6416451922458	13.6416451922458	10.3074382080383	7.29623779964851	7.29623779964851	5.57434170022924	5.57434170022924	3.19535485221492	3.19535485221492	2.00149066093662	2.00149066093662	-2.23	44353.2014302578	17.8205816894284	8.27070224238937	5.63891935699167	131.29503726183	14.9499177434815	29.4188689560616	5.78324494636494	0	0	0	4.79453718407182	0	0	0	17.2222291669724	46.6126121514484	12.1327341369232	0	19.7444549275533	5.78324494636494	0	0	0	40.5365920446145	6.60688196451292	40.9944349024265	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	22.6031817005593	0	0	50.8945807203833	35.4309834107295	0	0	0	66.76	5.78324494636494	15.0075919737532	0	17.0624751582648	12.3563937977968	12.841643245852	30.2026803967524	0	12.9997573065245	19.9234945062151	4.73686295380005	5.47737693688587	0	11.2749365276833	19.4730524783951	2.4376451453268	-0.607934706353717	2.67223686696901	6.11947946992944	7.81987394783095	0	0.388888888888889	22	2	4	0	0	0	1	0	1	4	2	4	7	0	0	0	1	4.37190000000001	87.6931	4.31875876262441
CHEMBL64130	CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O	12.1659297052154	-0.353981481481481	12.1659297052154	0.036579743008315	0.611790734832155	240.214	232.15	240.042258736	88	0	0.229228004112725	-0.4486784897466	0.4486784897466	0.229228004112725	1	1.61111111111111	2.22222222222222	16.3549688769568	9.88473732980781	2.33300697061223	-2.11294461322231	2.29033099120914	-2.18237403734385	6.27348960162349	0.094699310484543	2.27149473772918	653.834112982329	12.8614428406363	9.51974450780358	9.51974450780358	8.59222415287502	5.42532126453891	5.42532126453891	4.11346798014572	4.11346798014572	2.94623817605669	2.94623817605669	2.04837605366606	2.04837605366606	-2.49	20082.4221293627	10.6506062816026	3.49942693057255	1.28838447232981	102.221330193826	4.41715093705335	0	23.0869847304788	5.78324494636494	0	0	14.3836115522155	0	0	0	24.2654682738464	6.06636706846161	18.0506401830846	5.563451491697	18.8007624892688	17.3497348390948	0	0	0	6.92373719969062	0	58.5426846551479	0	0	0	0	0	0	17.3497348390948	0	0	49.518198064746	34.7489862793614	0	0	0	64.35	0	14.3836115522155	0	34.4336811685407	11.126902983394	0	12.9901042681522	24.2654682738464	0	0	4.41715093705335	5.18714002267574	0	35.5311977198287	0	0.841901927437642	-0.947581254724111	7.89490110859158	0	1.32577380952381	0	0.071428571428572	18	0	4	1	0	1	1	1	2	4	0	4	1	0	0	0	3	2.2576	62.0195	5.27984069659404
CHEMBL3890572	CC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1	11.5030643330646	0.051607559427339	11.5030643330646	0.051607559427339	0.476227067399161	378.435	360.291	378.148061196	140	0	0.159299214184851	-0.339616698092872	0.339616698092872	0.159299214184851	0.96551724137931	1.68965517241379	2.37931034482759	16.1374145034406	10.0092087745074	2.07661194819093	-2.10332253476551	2.28528303144272	-1.96491508182312	5.95604223717381	0.101297484388	1.68558729402137	1222.6981859643	20.2169677028779	15.8851990884258	15.8851990884258	14.1353615907848	9.22921738096716	9.22921738096716	6.74455447926933	6.74455447926933	4.75994479741727	4.75994479741727	3.16712958853836	3.16712958853836	-4.04	5278451.32642789	18.329215372052	7.91005716427138	3.96832838315838	168.23028444796	5.31678860400633	12.1451828525996	5.78324494636494	0	0	0	4.79453718407182	9.96795704189442	5.26189155473849	0	42.4645694792313	47.879559948628	16.6370619808454	18.0067436533345	4.79453718407182	28.1914189309646	5.26189155473849	9.96795704189442	0	13.3445588226166	5.31678860400633	84.1842608112363	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	15.7512019882594	6.42082162292601	11.3311128675308	22.8451773671564	73.0573578278423	0	22.029827915475	0	78.67	0	4.79453718407182	0	5.78324494636494	17.802135892458	33.2806656818556	6.32732007476454	6.92373719969062	66.7300377530777	21.353966958693	5.26189155473849	0	0	20.2790867811853	13.0501870371008	5.44440099281798	0.764792109481929	23.4697549702971	1.92910693949735	1.56267116961955	0	0.083333333333333	29	1	5	0	0	0	3	1	4	5	1	5	5	0	0	0	4	5.30908	114.0202	4.61978875828839
CHEMBL570404	CC(=O)c1ccc(OC/C=C(\C)CCC=C(C)C)cc1O	11.2141031943499	-0.158275367309458	11.2141031943499	0.037722479423868	0.58572602291191	288.387	264.195	288.172544628	114	0	0.163018453455517	-0.507054575038309	0.507054575038309	0.163018453455517	1.19047619047619	1.9047619047619	2.47619047619048	16.4768855582661	10.1105178361011	2.06575941211994	-2.0663351688404	2.23565105378751	-1.96919589432815	5.96347436244004	0.101042293416076	2.49983352332119	549.58190829194	15.8280626458167	13.2717818659355	13.2717818659355	9.89675460551533	7.15596433523187	7.15596433523187	5.416772189814	5.416772189814	3.12154757690596	3.12154757690596	1.8696757659181	1.8696757659181	-2.03	31497.788667744	17.0227148128624	8.29993472824177	6.30080467194011	126.500803509634	9.84339034864076	18.1059056310807	5.78324494636494	0	0	0	4.79453718407182	0	0	0	17.2222291669724	58.7453462883716	6.06636706846161	5.563451491697	14.6379275327126	5.78324494636494	0	0	0	40.5365920446145	6.60688196451292	47.0608019708881	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.4966543057186	0	0	50.8945807203833	41.4973504791911	0	0	0	46.53	0	9.90106457891253	0	11.5327567796488	17.9198452894938	12.841643245852	24.1363133282908	12.1327341369232	6.07602010683388	26.8472317059058	4.73686295380005	5.55654360355253	0	11.2141031943499	9.71569290586419	2.9240366773758	0.364972958255336	4.75425197072248	6.31280937752251	8.15758931235722	0	0.388888888888889	21	1	3	0	0	0	1	0	1	3	1	3	7	0	0	0	1	4.66630000000001	86.0283	4.56863623584101
CHEMBL4519726	CC(=O)c1ccc(OCCSC(=S)N[C@H]2CCOC2=O)cc1	11.2978522686559	-0.319404128899287	11.2978522686559	0.031451991808476	0.368766105560393	339.438	322.302	339.059900024	118	0	0.328224666171544	-0.492724399561496	0.492724399561496	0.328224666171544	1.45454545454545	2.18181818181818	2.77272727272727	32.1811248313279	10.1428585629316	2.26241103091699	-2.10958558400743	2.13819946537744	-2.3528631765407	8.22495979906673	-0.138863276414718	1.64748917483035	559.165804119768	15.9493829893763	12.1646682134775	13.797661375333	10.5585506480638	6.89773603987544	8.29158288999279	4.71804038237384	6.48987876456305	3.07350805422072	4.29574321460328	1.89058337857157	2.86049658138529	-1.6	105372.748580811	16.7650973884182	8.14330489982146	4.99371078202876	138.291938110817	14.7905145116064	16.1118867479908	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	23.9797583924378	31.1892054735371	17.7371267213698	13.2137639290258	19.0628002757437	40.0528427123136	0	5.31678860400633	0	19.3863996517646	18.9666175357726	29.8289197655434	0	5.74951183328391	10.0536515578064	0	5.74951183328391	23.9797583924378	41.0815426847964	9.53140013787187	0	23.7025474983855	24.2654682738464	0	0	0	64.63	0	9.58907436814364	0	17.7943910634647	41.0209365692385	0	18.6856221490817	24.2654682738464	0	5.31678860400633	21.6915993506468	10.997189896986	6.59649546316078	22.4566938349187	2.97404046000096	0.662548563137662	1.16646793362546	6.69886847421909	0.651320226570254	2.46304181404768	0	0.4	22	1	5	0	1	1	1	0	1	6	1	7	6	0	1	1	2	2.1912	89.4972	4.32910504647979
CHEMBL497678	CC(C(=O)OCCO[N+](=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12	12.0657474377875	-0.923258709284142	12.0657474377875	0.169360711622165	0.311029204835921	362.769	347.649	362.06694926	130	0	0.312689361082327	-0.463176219135443	0.463176219135443	0.312689361082327	1.2	2	2.76	35.4956916406562	9.99502420751273	2.17812164321795	-2.11367984116083	2.29877638904656	-2.16979818438073	6.31418031337966	-0.757466609964025	1.77279653250356	952.761761563131	17.9743270157587	13.322084967529	14.0780139135474	11.9523974981812	7.60307163546769	7.98103610847692	5.5659424271441	6.00237820761609	3.96265313300438	4.19775023579212	2.6780303547543	2.85013337870717	-2.8	507905.699183304	17.0370329895499	6.98157283057851	3.66146061730478	147.127496183882	14.5584300584839	13.2137639290258	0	0	5.08661904293254	5.96930528795185	4.79453718407182	0	0	10.1143182687656	23.7336740271557	36.7526569652341	26.8284831779034	5.91790604616139	19.455607764541	39.3760950423465	0	4.98397852094721	0	12.841643245852	13.2137639290258	57.0986054849736	0	0	0	0	0	11.6009398902325	29.2536667808574	14.3689887216085	10.1143182687656	18.405094737549	36.3982024107697	5.02263331374133	21.8058498641621	0	94.46	16.9738303770458	14.9088554528374	0	13.2137639290258	5.02263331374133	27.3693013558591	0	6.92373719969062	36.3982024107697	9.82156710468384	16.3378028440326	4.99932355012712	6.05183310538805	29.5219088060206	11.8152733933245	2.63903492813555	-0.971796439769324	11.2897228295781	0	1.26581093830653	0	0.235294117647059	25	1	7	0	0	0	2	1	3	5	1	8	6	0	0	0	3	3.8295	93.1351	4.31875876262441
CHEMBL3780660	CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cccnc5)cc4c32)cc1	12.8924140169344	-0.656655708900512	12.8924140169344	0.103951785189384	0.436874502466171	422.444	404.3	422.137890436	156	0	0.362045869466943	-0.421076887445396	0.421076887445396	0.362045869466943	1.0625	1.84375	2.53125	16.3930765903458	9.86244555225099	2.20969689395331	-2.15855744251027	2.2921401995121	-2.16240796677576	6.02826823205867	0.567835942635325	1.79982724923759	1633.55932062378	22.4574546788841	17.4172386189774	17.4172386189774	15.3861785779146	10.0307395640368	10.0307395640368	8.11500553931136	8.11500553931136	5.65846711378948	5.65846711378948	3.84430270784208	3.84430270784208	-4.44	26505478.1359227	19.5191708552804	7.06459344898546	3.01076535976486	181.74755762775	4.41715093705335	5.58302014164224	5.51670071761626	0	0	11.3153297172815	14.5350566896858	9.58907436814364	5.26189155473849	0	24.2654682738464	55.3062127250833	23.3433628493879	22.6882987744889	4.41715093705335	22.0026457913396	5.26189155473849	14.5350566896858	0	19.262464868778	0	93.4588463365028	0	22.8835105708698	11.3153297172815	0	0	0	14.5350566896858	5.41499046939678	11.3311128675308	19.4109258910782	80.9972160645776	0	38.8169350494171	0	104.68	16.7303201866782	14.8509659228821	0	5.51670071761626	22.1733313484069	16.690354475091	4.56709964779136	30.592788348611	50.2456768101509	16.0371783546867	4.41715093705335	6.9207142718326	0	32.2669358616559	10.0209435116891	2.41361718552707	0	18.685997429727	3.44465464853157	3.66380375770347	0	0.12	32	1	7	0	0	0	2	3	5	6	1	7	3	0	0	0	5	4.28838	121.8077	4.41793663708829
CHEMBL3781715	CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5ccncc5)cc4c32)cc1	12.8941495541245	-0.655840589953525	12.8941495541245	0.107231106177039	0.436874502466171	422.444	404.3	422.137890436	156	0	0.362045869466789	-0.42107688750395	0.42107688750395	0.362045869466789	1	1.71875	2.40625	16.3930764639523	9.86244452344319	2.20960003456716	-2.15857962521299	2.29284863333409	-2.16240584304623	6.02839785476985	0.567836834360019	1.79982724923759	1633.55932062378	22.4574546788841	17.4172386189774	17.4172386189774	15.3861785779146	10.0307395640368	10.0307395640368	8.10919386987456	8.10919386987456	5.67725072468602	5.67725072468602	3.85514743064955	3.85514743064955	-4.44	26505478.1359227	19.5191708552804	7.06459344898546	3.01076535976486	181.74755762775	4.41715093705335	5.58302014164224	5.51670071761626	0	0	11.3153297172815	14.5350566896858	9.58907436814364	5.26189155473849	0	18.1991012053848	66.9360312852419	17.779911357691	22.6882987744889	4.41715093705335	22.0026457913396	5.26189155473849	14.5350566896858	0	19.262464868778	0	93.4588463365028	0	22.8835105708698	11.3153297172815	0	0	0	14.5350566896858	5.41499046939678	11.3311128675308	19.4109258910782	80.9972160645776	0	38.8169350494171	0	104.68	16.7303201866782	14.8509659228821	0	5.51670071761626	22.1733313484069	16.690354475091	4.56709964779136	30.592788348611	50.2456768101509	16.0371783546867	4.41715093705335	6.92727291380791	0	32.1605335613785	10.028851320646	2.5064533848216	0	18.7182312733706	3.41020526219473	3.66511895044723	0	0.12	32	1	7	0	0	0	2	3	5	6	1	7	3	0	0	0	5	4.28838	121.8077	4.53745227119734
CHEMBL3779950	CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1	13.038854728515	-0.666405526819544	13.038854728515	0.099738630919412	0.345359066717485	472.504	452.344	472.1535405	174	0	0.362045869466943	-0.421076887445355	0.421076887445355	0.362045869466943	0.972222222222222	1.75	2.52777777777778	16.3930833729842	9.86244442179332	2.21087447143268	-2.15866245224125	2.30367247165961	-2.16241069061125	6.03130489738642	0.567836047390262	1.59718056423772	1969.46762943957	25.0263687796364	19.5719391573566	19.5719391573566	17.3525050731034	11.4455062091574	11.4455062091574	9.28999912318638	9.28999912318638	6.58740939956198	6.58740939956198	4.53968851953853	4.53968851953853	-4.96	231904781.834569	21.565126231675	7.78635353453889	3.31114309421186	204.429222159485	4.41715093705335	5.58302014164224	5.51670071761626	0	0	11.3153297172815	14.5350566896858	9.58907436814364	5.26189155473849	0	36.3982024107697	61.3725797935449	22.5327434922397	28.2049994921051	4.41715093705335	32.9055707234206	5.26189155473849	14.5350566896858	0	19.262464868778	0	105.461103970275	0	22.8835105708698	11.3153297172815	0	0	0	14.5350566896858	5.41499046939678	11.3311128675308	19.4109258910782	92.9994736983494	0	49.7198599814982	0	104.68	16.7303201866782	14.8509659228821	0	5.51670071761626	22.1733313484069	27.5932794071721	4.56709964779136	24.3959447769979	62.3784109470741	22.1035454231483	4.41715093705335	7.00027660390756	0	32.9804840110014	11.0868599228903	3.27391310332274	0	24.9330630878847	1.80523518978262	3.67016808121065	0	0.103448275862069	36	1	7	0	0	0	3	3	6	6	1	7	3	0	0	0	6	5.44158	139.3137	4.70421305974839
CHEMBL3736038	CC(C)(C#N)c1ccc(Nc2c(C(N)=O)cnc3ccc(-c4ccc(N)nc4)cc23)cc1	12.1547754658694	-0.59494699763823	12.1547754658694	0.283807752267574	0.4332077909196	422.492	400.316	422.185509324	158	0	0.251908256608173	-0.383702159606873	0.383702159606873	0.251908256608173	1	1.71875	2.34375	16.1464331157777	9.86234355369291	2.19600625729659	-2.17463023534799	2.32963314350404	-2.14614507753625	6.07783795620715	0.100063806807618	1.81540399923629	1352.58410476734	22.8801044096945	17.7554425764289	17.7554425764289	15.280025428032	10.0161275356369	10.0161275356369	8.05394629080653	8.05394629080653	5.40854822126665	5.40854822126665	3.44881860814387	3.44881860814387	-4.44	15674015.1998444	20.8175039061429	8.0043086406632	3.93934570025052	185.275007956382	16.7841235583307	5.81786277783503	0	0	5.90717972935151	0	9.77851570501903	4.98397852094721	5.26189155473849	0	18.1991012053848	61.3725797935449	29.0307491240715	28.2517502661859	4.79453718407182	34.0027399886347	5.26189155473849	9.96795704189442	5.73366747716219	19.262464868778	11.0504560811685	78.1178937427747	0	17.1961242961863	16.7841235583307	17.1926353272022	0	0	15.8751367712459	5.41499046939678	11.3311128675308	29.7689145668471	66.9909907593807	0	22.029827915475	0	130.71	11.3221701987483	10.0564287388103	0	5.563451491697	17.0219497701349	27.7639649642393	6.19684357161308	12.2632106400747	62.3784109470741	21.353966958693	11.4673349543244	0	0	20.7093772726913	13.4368413658962	15.7791433270431	-0.137697166491583	19.2218412744213	3.17583462166587	3.73132597144051	0	0.12	32	5	7	0	0	0	2	2	4	6	3	7	5	0	0	0	4	4.52268	126.268	6.08092190762393
CHEMBL3736298	CC(C)(C#N)c1ccc(Nc2c(C(N)=O)cnc3ccc(-c4cnc5ccccc5c4)cc23)cc1	12.27762802318	-0.594175273607148	12.27762802318	0.298812704993486	0.332038759141966	457.537	434.353	457.190260356	170	0	0.251908256608173	-0.365482745346825	0.365482745346825	0.251908256608173	0.914285714285714	1.65714285714286	2.4	16.1464347072047	9.86234127832259	2.19668236748688	-2.17488018210144	2.3348729610525	-2.14613409658633	6.0791404017516	0.100063424987572	1.61436412082261	1631.74403235067	24.5787750224437	19.4101431148081	19.4101431148081	16.8525050731034	11.2214693368984	11.2214693368984	8.99890069345732	8.99890069345732	6.21266884593381	6.21266884593381	4.10165922228575	4.10165922228575	-4.76	97361248.3096402	22.0530677351734	8.54477077172386	4.15753678215472	202.616781791105	11.0504560811685	0	0	0	5.90717972935151	0	14.7624942259662	0	5.26189155473849	0	36.3982024107697	61.3725797935449	34.4169733385363	33.7684509838021	4.79453718407182	39.0878021428807	5.26189155473849	9.96795704189442	5.73366747716219	19.262464868778	5.31678860400633	96.3169949481595	0	17.1961242961863	11.0504560811685	11.3747725493671	0	0	15.8751367712459	5.41499046939678	11.3311128675308	29.7689145668471	85.1900919647655	0	32.9327528475561	0	104.69	11.3221701987483	10.0564287388103	0	0	11.2508377663806	44.1835906139367	6.19684357161308	0	86.7743557240721	27.4203340271546	5.73366747716219	0	0	21.3123075644167	14.6008771345347	11.2584231218531	-0.567676979372506	25.8867380529601	3.34231210695649	3.75035233198473	0	0.103448275862069	35	3	6	0	0	0	3	2	5	5	2	6	5	0	0	0	5	6.09368	139.3616	5.54975089168064
CHEMBL4105419	CC(C)(C)C(=O)OC[C@@H]1[C@@H]2CCc3ccccc3[C@@]2(C)CC[C@H]1O	12.1483151543956	-0.497929681616551	12.1483151543956	0.030931594860167	0.8375091414852	330.468	300.228	330.21949482	132	0	0.31072875459198	-0.46487774157766	0.46487774157766	0.31072875459198	1.29166666666667	2	2.70833333333333	16.5356814546104	9.5407681012057	2.49246859157088	-2.513946736221	2.51791491441561	-2.50572958974584	5.74856095708177	-0.158300395551025	1.82505203694449	615.755026508371	17.5351694270032	15.3406959666878	15.3406959666878	11.232017366004	9.16966603783508	9.16966603783508	8.83812129749247	8.83812129749247	6.16545129766566	6.16545129766566	4.67700827509226	4.67700827509226	-1.35	207530.869727116	17.4723033215524	6.18015000108781	2.98885271050493	144.963173610134	9.84339034864076	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	31.1892054735371	68.9142975897281	5.91790604616139	18.125838821658	14.6379275327126	5.96930528795185	0	0	17.2508025617196	64.8971921476116	6.60688196451292	35.3923712572404	0	0	0	0	0	0	23.7866810350538	21.3672122301947	17.2508025617196	58.0843166509345	24.2654682738464	0	0	0	46.53	5.41499046939678	9.90106457891253	0	23.4061681912583	12.5247880106743	25.683286491704	11.126902983394	0	20.7712115990719	31.1892054735371	4.73686295380005	5.59939295162509	0	12.1483151543956	10.5946850592089	2.45183471642662	0.213435741580583	8.71112117772065	3.50877054988662	8.27244464915596	0	0.666666666666667	24	1	3	2	0	2	1	0	1	3	1	3	2	1	0	1	3	3.8669	94.7498000000001	4.30803489723264
CHEMBL1922151	CC(C)(C)C(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	12.4332200546401	-0.7869708994709	12.4332200546401	0.135631141345427	0.603752263042062	371.433	346.233	371.1732729	144	0	0.311408402766128	-0.454915369389476	0.454915369389476	0.311408402766128	1.25925925925926	2	2.74074074074074	16.6968806545755	9.72792909335322	2.50009262230476	-2.44881651560234	2.49651013412637	-2.50923753285982	5.75457365959037	-0.162517226280074	1.54776470814457	839.70910104672	18.9219207729514	15.8972993619289	15.8972993619289	12.8255184061348	9.58956847872444	9.58956847872444	8.94747806797488	8.94747806797488	6.10649078870196	6.10649078870196	4.73595094287938	4.73595094287938	-2.05	2132374.88922543	17.0759332838167	5.72268319570476	2.57438445419514	158.248832400109	19.3171162562409	12.2079327754966	11.4990236665678	6.79294230609983	0	5.96930528795185	9.6944469149223	0	0	0	5.57310453006927	56.527690449149	25.0492596871345	5.41499046939678	24.1116534403127	5.96930528795185	0	4.89990973085048	5.41499046939678	57.9044692787164	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	47.5632147303	16.0761565437844	5.41499046939678	44.2368422515533	23.7818587738264	0	0	0	68.23	17.6229232448934	9.90106457891253	0	24.721994469361	0	42.136261084713	5.57310453006927	0	38.979965842829	4.89990973085048	14.2105888614001	16.8368955386077	0	14.8420046587595	11.2168305933485	2.89723198094027	1.06652720385675	4.20586620527841	1.51423311917359	7.50374403336863	0	0.571428571428571	27	1	6	1	3	4	1	0	1	6	1	6	1	0	1	1	5	2.3456	97.5458000000001	4.92081875395238
CHEMBL4241170	CC(C)(C)COC1OC(=O)C(Cl)=C1Cl	10.9429256424792	-0.837137345679012	10.9429256424792	0.015235418241371	0.694575994626867	239.098	227.002	238.016349604	80	0	0.353313546610917	-0.42592517669392	0.42592517669392	0.353313546610917	1.42857142857143	2	2.35714285714286	35.49807845133	9.98662964753098	2.33154827398952	-2.20304272854609	2.29927903691494	-2.22171448738799	6.48157117673984	-0.162166712341059	2.53912391261568	278.271879106734	10.9307214203181	8.26513086778622	9.77698875982313	6.31034906955374	4.18852094404702	4.94444989006548	4.27082018693969	5.05598478668953	1.47763198484594	2.29942384516757	0.834528527934248	1.15284844302512	-0.25	974.750330736349	11.8227272727273	4.08836551023371	2.87035936054961	92.9584987701098	9.4737259076001	10.0645727042272	0	6.29002672933521	0	5.96930528795185	0	4.79453718407182	0	0	43.9730913795369	5.41499046939678	0	6.60688196451292	14.2682630916719	29.1711850684169	0	0	5.41499046939678	27.0612383284071	6.60688196451292	10.0645727042272	0	0	0	0	0	23.201879780465	18.8662139818	14.2682630916719	5.41499046939678	20.7712115990719	10.0645727042272	0	0	0	35.53	12.2593320172871	4.79453718407182	0	15.479563173624	6.60688196451292	0	0	0	20.7712115990719	0	32.6756056880651	10.0852777777778	11.2802574640968	10.9429256424792	0.033789367598892	-0.015235418241371	-0.629096434870244	0	-0.837137345679012	6.44477450239355	0	0.666666666666667	14	0	3	0	1	1	0	0	0	3	0	5	2	0	0	0	1	2.6212	54.019	5.22184874961636
CHEMBL4069440	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13.0396528336299	-0.16642581835722	13.0396528336299	0.003375439326797	0.688270995671979	375.553	338.257	375.277344044	152	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	1	1.7037037037037	2.40740740740741	16.5458920784022	9.47373430373027	2.61610733936256	-2.58992346269222	2.6554049490005	-2.56990480175482	5.80277563649703	-0.191815579060867	1.55365231585726	638.024943550325	19.6125196961929	17.7683504668321	17.7683504668321	12.5442958627131	11.0600186598312	11.0600186598312	11.3521918300047	11.3521918300047	8.73809236057885	8.73809236057885	7.43753993513283	7.43753993513283	-1.06	1006218.93031096	19.2648581890707	6.21940275782776	3.01845976098528	163.73110454364	10.0536515578064	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	13.8474743993812	88.8856715674349	23.2926433908675	0	14.3259373219437	11.8764850173034	0	5.31678860400633	34.5016051234391	97.6281506219929	0	0	0	0	5.31678860400633	0	0	0	23.519376657435	14.3259373219437	34.5016051234391	85.9852589818612	0	0	0	0	55.4	0	9.58907436814364	0	40.2672636423899	24.1745397614102	32.1041081146301	12.841643245852	0	0	39.9354746024595	4.73686295380005	5.78988477635213	0	24.8587842022589	3.2525392815975	0.106343967797983	2.38393462176911	0	8.37180012098325	10.9867130292411	0	0.91304347826087	27	1	4	3	1	4	0	0	0	3	1	4	1	3	1	4	4	4.4655	104.8857	4.15440590683998
CHEMBL2385335	CC(C)(C)NC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	13.0093712557039	-0.371863558886467	13.0093712557039	0.193135620503345	0.50922031663031	419.377	399.217	418.06733962	140	0	0.254822344747173	-0.389892911686037	0.389892911686037	0.254822344747173	0.925925925925926	1.40740740740741	1.88888888888889	35.4967850847601	9.96652975825583	2.26294770655151	-2.20837595547031	2.44868157261057	-2.40381495153405	7.19986052594823	0.092128677101736	2.2231754679413	971.156475798614	19.7672202345721	15.2685779496528	17.5969324226175	12.6536856624543	8.42174645339167	9.99417198033785	7.26334718285257	9.18841758511978	3.89038066849174	5.46232119807575	2.77378335758418	4.11840389305937	-2.01	929526.897364463	19.7433562922664	7.546617769726	4.46180599574589	172.668472808447	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	56.1635828563123	26.0247905652643	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	0	26.3101368514552	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	11.4461049817349	0	0	31.1292002748407	48.5309365476929	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	11.4461049817349	20.6098000958675	21.5675016687923	11.3367858779347	0	69.3021481467648	5.31678860400633	28.9355472576272	0	13.4789808377182	13.9311752365555	4.78019107868465	9.06222244794425	-0.193135620503345	14.9260948741637	0	5.82002670099261	0	0.190476190476191	27	3	3	0	0	0	2	1	3	3	2	6	3	0	0	0	3	6.4994	116.8426	4.81987412483595
CHEMBL2386576	CC(C)(C)NC(=S)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	6.43533191260043	-0.163530225553134	6.43533191260043	0.163530225553134	0.43371564984323	435.445	415.285	434.044496	140	0	0.110124626561886	-0.389969657777789	0.389969657777789	0.110124626561886	0.925925925925926	1.40740740740741	1.88888888888889	35.4967856502545	9.96983192863322	2.24059142677204	-2.23046414884054	2.4505230831593	-2.3982623877982	7.80423811235323	0.515533329153022	2.2231754679413	969.156475798614	19.7672202345721	15.2685779496528	18.4134290035452	12.6536856624543	8.42174645339167	10.4024202708017	7.26334718285257	9.59666587558364	3.89038066849174	5.76850741592365	2.77378335758418	4.71057774862211	-1.59	929526.897364463	20.1521855294785	7.80117725391259	4.63827276445172	178.865730955609	11.0504560811685	4.98850210173819	0	0	0	0	0	0	0	11.3367858779347	59.6852214973582	56.1635828563123	26.0247905652643	10.5645334683849	0	56.7461231798725	0	5.31678860400633	0	26.3101368514552	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	46.7565391014465	10.5274273541215	0	0	26.3346630907689	48.5309365476929	10.0452666274827	21.5675016687923	0	38.05	0	0	0	5.53892525238334	20.0348507059087	27.1309531604893	11.3367858779347	0	48.5309365476929	26.0880002030782	41.1534207006739	0	19.4086558013251	1.69533502701492	5.45213037909617	10.2085187442405	0	15.4875555695529	0	6.22002670099261	0	0.190476190476191	27	3	2	0	0	0	2	1	3	3	2	6	3	0	0	0	3	7.0347	124.2121	4.46826569072345
CHEMBL3786295	CC(C)(C)NCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.0046820761643	-0.44316927542622	13.0046820761643	0.139856491979508	0.671503360486029	403.482	378.282	403.18959166	154	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.13333333333333	1.83333333333333	2.56666666666667	16.3926793113292	9.98401423070038	2.33968191141517	-2.25047129330085	2.32195046144071	-2.43178556753816	6.04126278703662	-0.131887575208786	1.71020923650112	1159.52486465003	21.3027541405048	17.3842385858505	17.3842385858505	14.3154817050028	10.0448768039156	10.0448768039156	8.50451927064279	8.50451927064279	5.07250399781544	5.07250399781544	3.52271361677931	3.52271361677931	-3.25	7146997.66898954	20.0403043570369	7.87665022939359	4.18599257884972	174.751825117339	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	48.5309365476929	38.4673972276921	17.3459710897742	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	5.10140752573972	38.7727993035292	6.54475640591258	82.2106971711599	0	0	10.9423749230843	0	0	0	28.7114589143727	4.79453718407182	0	44.3607770345398	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	24.0327022167954	23.2789782590359	10.9496757061618	5.00891252395453	12.1327341369232	69.3021481467648	10.4181961297461	4.41715093705335	5.48187726770384	0	25.6384656440374	10.1271360596708	1.83675677434474	-0.139856491979508	18.6666378340598	0.452749433106576	6.18623347905635	0	0.291666666666667	30	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	3.8588	117.4227	4.78489141894691
CHEMBL2334496	CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)CC1	12.2361353341371	-0.513899802750746	12.2361353341371	0.027860713646748	0.408680804177783	517.633	490.417	517.145360964	186	0	0.409903716915321	-0.507821998319154	0.507821998319154	0.409903716915321	1.2	1.91428571428571	2.62857142857143	32.1811275537362	10.1091408244798	2.26416431241042	-2.36037783908528	2.22745137400902	-2.50369036491037	8.21916284632426	0.018941669788989	1.30313893776459	1291.42939559795	25.1645614600706	19.7621633488503	21.3951565107058	16.5695019004262	11.1165992639651	12.5104461140825	9.18761611900181	10.7967814265282	5.26530902972978	6.82231445372637	3.63092926672009	4.75905748899664	-3.12	58606228.0916074	24.9873352411413	10.2432681789243	6.51398273863864	211.376168701615	24.0603607473951	21.2541168714688	0	0	0	11.7188263900164	0	14.2708773032888	0	5.09868180830104	29.1931434880927	38.4673972276921	55.6476811533982	12.238684400761	19.0550784697659	45.3627769050422	0	24.793689300802	0	38.6698724227149	26.1790256236503	52.1398148351548	0	5.74951183328391	5.62558631907799	4.79453718407182	5.74951183328391	23.9797583924378	72.0940672867741	17.0344729664594	0	32.0285910856173	39.6739999665847	0	10.969244356107	0	113.93	11.2266371300617	14.6956017629844	0	11.8427519042223	44.0596557779519	20.9641377865692	23.8946190863143	21.7144468029189	26.9680551706849	15.2119766348064	21.3718873339001	13.0130425745778	7.08416534229641	27.9326647638991	18.7640155956826	0.791661676022094	0.580104845076485	6.08391891879434	1.51833699880383	8.3154226181807	0	0.434782608695652	35	1	10	0	1	1	1	2	3	10	1	12	4	0	1	1	4	3.2092	136.5458	4.43368037847519
CHEMBL2334499	CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1	12.1766418865345	-0.483476116430914	12.1766418865345	0.267726808449886	0.62820796878699	468.048	441.84	467.121644752	162	0	0.409903716915321	-0.44368727995467	0.44368727995467	0.409903716915321	1.2	1.86666666666667	2.53333333333333	35.4956927493131	10.1772184096445	2.26342188187221	-2.36037810366008	2.19252106293145	-2.50369034055361	8.21915789950251	0.01894441435928	1.43801288824237	891.317141050891	21.7254038713152	17.3764176454319	19.7653397533058	14.2093285551201	9.73156839531136	11.5033797184379	8.00788966706988	10.0242551013369	4.40936717135378	6.33510031909432	2.90814259009914	4.23176561842262	-1.84	4833826.25921229	22.8364981108711	9.97797411360706	6.5817890310814	191.237197720512	14.536682415501	9.92158489654266	0	0	0	6.09324007093842	0	9.47634011921701	0	5.09868180830104	58.99318458371	32.4010301592305	43.1513561157515	12.238684400761	9.53140013787187	45.9944724391677	0	24.793689300802	0	38.6698724227149	26.1790256236503	46.7423246457463	0	0	0	4.79453718407182	0	35.5806982826703	66.9875398919334	17.0344729664594	0	32.0285910856173	30.4623118454595	5.02263331374133	0	0	63.49	5.60105081098369	4.79453718407182	0	6.09324007093842	38.4766356363097	20.6005468858458	0	21.3435976153868	51.2335234445314	15.2119766348064	28.5556762870793	8.01772188299929	13.3452308318831	16.0281938998281	9.12935185796314	1.38082320331867	0.64646353506202	7.70385212693414	1.64832963050157	8.79447747595447	0	0.5	30	0	7	0	1	1	1	1	2	7	0	10	4	0	1	1	3	4.0506	123.849	4.90483064856825
CHEMBL2334497	CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1	13.7795863255646	-0.496932479368246	13.7795863255646	0.254049271515667	0.659087789178297	451.593	425.385	451.151195292	162	0	0.409903716915321	-0.44368727995467	0.44368727995467	0.409903716915321	1.2	1.86666666666667	2.53333333333333	32.1811269827119	10.1772182586542	2.26348037176055	-2.36037790611959	2.18278425843677	-2.50369035736253	8.21915566734412	0.018943735680637	1.43801288824237	891.317141050891	21.7254038713152	17.3764176454319	19.0094108072873	14.2093285551201	9.73156839531136	11.1254152454287	8.00788966706988	9.61705497459628	4.40936717135378	5.96637259535036	2.90814259009914	4.0362708123757	-2.2	4833826.25921229	22.484428629341	9.73837889772033	6.39829680166449	185.099466896557	14.536682415501	15.7388057375886	0	0	0	6.09324007093842	0	13.8667551668918	0	5.09868180830104	47.3922446934775	26.8375786675335	43.6921742937072	12.238684400761	13.9218151855467	34.3935325489352	0	24.793689300802	0	38.6698724227149	26.1790256236503	47.5369121730509	0	0	0	9.18495223174664	0	23.9797583924378	66.9875398919334	17.0344729664594	5.8172208410459	32.0285910856173	30.4623118454595	0	0	0	63.49	5.60105081098369	9.18495223174664	0	11.9104609119843	44.0400871280067	10.0144620804074	17.8282520178527	27.7808138713805	26.9680551706849	15.2119766348064	16.9547363968467	21.5876727918972	7.05480928057633	15.9610220801705	8.22378913653348	0.855902995584158	0.331650374657464	6.63008669483538	1.52302098852627	8.41537899055256	0	0.5	30	0	7	0	1	1	1	1	2	7	0	10	4	0	1	1	3	3.5363	118.797	4.93516778026143
CHEMBL3786826	CC(C)(C)OC(=O)N1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)CC1	13.544871933405	-0.551216077553102	13.544871933405	0.16130901376595	0.486266196680805	516.598	484.342000000001	516.237270124	198	0	0.40986880664109	-0.443687709376155	0.443687709376155	0.40986880664109	1	1.68421052631579	2.39473684210526	16.5701220405931	9.98422433967709	2.35365176316419	-2.35474093826022	2.32529787085072	-2.51629880260115	6.04144033238551	-0.134175436235858	1.3362128478016	1418.14927162767	26.8632320728199	21.9235894825243	21.9235894825243	18.1756550503089	12.8584414768522	12.8584414768522	10.6445039385547	10.6445039385547	6.6854124539507	6.6854124539507	4.77971082142386	4.77971082142386	-3.98	397530543.805337	25.6604472742135	10.4127465622467	5.62350069330671	220.815577022143	14.0539236217039	11.1840709526259	0	0	5.90717972935151	11.7188263900164	9.6944469149223	14.5979868920982	5.10140752573972	0	48.5309365476929	38.4673972276921	37.9860714610411	23.8617337295282	18.743088258997	28.6813491591677	0	14.8087319856555	5.10140752573972	38.8349248621295	32.7237820295629	82.2106971711599	0	0	5.62558631907799	4.79453718407182	0	0	70.8456696292627	9.53140013787187	0	44.3607770345398	74.976766331481	0	10.969244356107	0	95.66	11.2266371300617	14.3836115522155	0	24.5870170353505	49.4580038826862	10.9496757061618	5.00891252395453	17.0326438677737	74.2020578776152	5.10140752573972	9.1540138908534	11.0028645491338	0	42.4511117930624	6.96115149066335	1.32991126938627	-0.162270329428068	18.4967216871702	0.070621614904364	7.76655459177438	0	0.379310344827586	38	0	9	0	2	2	2	1	3	7	0	9	4	0	1	1	5	4.0234	143.914	4.43949558480494
CHEMBL4585378	CC(C)(C)OC(=O)N1CCN(CCNC(=S)N/N=C/c2ccccn2)CC1	12.0562892445361	-0.458444629804409	12.0562892445361	0.239425722711031	0.44562315326094	392.529	364.305	392.199445136	148	0	0.409868803371046	-0.443687709384842	0.443687709384842	0.409868803371046	1.33333333333333	2.07407407407407	2.7037037037037	32.0920472496877	10.1768707985741	2.25006760634088	-2.35133375399628	2.1114336912898	-2.51081330387539	7.79775096404427	0.014693935029346	1.59154399318433	639.00197518306	19.7004598449329	16.1429912864588	16.9594878673866	12.8323184574084	9.01575724353907	9.42400553400294	7.18953714831133	7.59778543877519	3.78825892407197	4.02388358428691	2.45697838441363	2.61174508469907	-2.26	793868.928639426	21.0447630087257	10.1718982463362	8.3123053818132	165.508165224544	14.9535612886569	5.60105081098369	5.11243688472476	0	0	6.09324007093842	15.3096796489081	4.79453718407182	5.10140752573972	0	6.06636706846161	45.1218191790418	45.4653820070885	11.9085285743838	9.53140013787187	29.6381509782452	0	25.5263779837649	5.10140752573972	26.3722624100556	39.2685384354755	30.0898727718464	0	0	10.7425800011167	4.79453718407182	0	12.2178734430467	77.0736647643058	4.73686295380005	0	26.4651395939203	29.4973523027376	0	0	0	82.09	5.60105081098369	4.79453718407182	0	6.09324007093842	24.7467061024625	25.3281972125862	0	17.3113538819989	38.9703128044567	25.7278757786541	16.9547363968467	5.40740982266703	5.19539020358021	20.2396055939499	7.64030780343332	3.07581165060778	0	5.60749338412857	3.08434322559638	10.1663049827034	0	0.555555555555556	27	2	8	0	1	1	0	1	1	6	2	9	5	0	1	1	2	1.4323	109.8144	5.06248210798265
CHEMBL1835418	CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	14.0297490766847	-0.973224816033293	14.0297490766847	0.094345974112146	0.147193776890117	596.772	556.452	596.23384162	222	0	0.407819549790776	-0.507966645155601	0.507966645155601	0.407819549790776	1.1	1.775	2.4	32.2196573170914	10.03802560173	2.5176659649876	-2.29664758367015	2.51498327940987	-2.54545608130555	8.20933497635503	-0.139562199552767	1.7272231801728	1042.31273945452	29.3382880464376	23.2345482467501	24.8675414086056	18.9104344799285	13.4772466227835	15.4484437420904	10.9997221221197	14.214936177283	6.56088246752728	9.9866352702481	4.70138266325682	7.9575845538839	-2.64	470044690.949306	31.8819177572873	14.3122007212077	9.47994487481475	243.041305120077	25.3768772875039	23.4342443025635	0	17.7215391880545	0	6.09324007093842	19.5908645769928	10.274633782193	0	23.5237698987822	18.5535557598492	51.3090404735441	43.8576848940968	4.07905443703834	34.2287921097053	47.3385491577752	0	21.0135835369843	0	81.0599282429459	24.5952200253187	29.8289197655434	0	5.74951183328391	16.1136738061339	4.79453718407182	5.74951183328391	23.5237698987822	85.3874763410981	25.5412961289415	0	58.4387712053989	24.2654682738464	0	0	0	157.3	29.6851522695695	24.284676131128	0	34.4845689748773	38.7727993035292	17.0691587051906	12.1327341369232	66.807721963749	0	10.6335772080127	9.94411597857734	5.15198740757218	3.52889184945656	52.8458043193298	23.9234785362035	1.58749569022149	0.92718992279681	4.76162630415059	2.09910557542943	6.00775372817297	0	0.62962962962963	40	5	11	0	2	2	1	0	1	9	5	13	11	0	2	2	3	2.7872	154.1404	4.60730304674033
CHEMBL1835416	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	14.0121950643391	-0.887245980054457	14.0121950643391	0.21096720941463	0.17810999057124	580.773	540.453	580.238927	216	0	0.407819549790527	-0.443823555457323	0.443823555457323	0.407819549790527	1.1025641025641	1.7948717948718	2.43589743589744	32.2196571493966	10.0410585396133	2.51756097184074	-2.29651508977366	2.5148654672688	-2.54545171936388	8.20933369263975	-0.139562234977099	1.70935280734318	997.741445215799	28.4680445584345	22.8646849204398	24.4976780822953	18.5165876298111	13.3429562225105	15.3141533418175	10.8188735015622	14.0340875567254	6.46736682458285	9.89311962730367	4.68344530414378	7.93964719477086	-2.44	330081177.394158	31.09249987087	14.2679144486202	9.60900928830601	238.247071367881	20.2703498926632	17.6847324692796	0	17.7215391880545	0	6.09324007093842	19.5908645769928	10.274633782193	0	23.5237698987822	36.7526569652341	39.1763063366209	43.8576848940968	4.07905443703834	29.1222647148646	47.3385491577752	0	21.0135835369843	0	81.0599282429459	24.5952200253187	35.895286834005	0	0	16.1136738061339	4.79453718407182	0	23.5237698987822	80.2809489462573	25.5412961289415	0	58.4387712053989	30.331835342308	0	0	0	137.07	29.6851522695695	19.1781487362873	0	28.7350571415934	32.3519776806032	23.4899803281166	0	54.6749878268258	30.331835342308	10.6335772080127	9.94411597857734	5.20879504624851	3.58125257795365	52.8448113082948	14.3202299990651	1.78458503950963	0.987074791071952	7.92932791632826	2.36257021171572	6.14801977647904	0	0.62962962962963	39	4	10	0	2	2	1	0	1	8	4	12	11	0	2	2	3	3.0816	152.4756	4.89619627904404
CHEMBL4102380	CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2	12.6848285210294	-0.614627765791172	12.6848285210294	0.353438904111028	0.601953183094741	436.512	408.288	436.211055376	168	0	0.411639449215362	-0.487403741325633	0.487403741325633	0.411639449215362	1.125	1.84375	2.53125	16.5666119058425	9.8922260408584	2.34648066279285	-2.3771012330951	2.4044024858899	-2.42167994590326	5.89738740748293	0.063082595994183	1.78269362283114	1066.39938621652	23.5182970901287	18.906115692059	18.906115692059	14.9376033863618	10.3469046961468	10.3469046961468	9.28903167898674	9.28903167898674	4.66730697086743	4.66730697086743	3.4745073513191	3.4745073513191	-3.73	6646971.09039816	22.9441113919226	8.79035236930937	6.13996020610706	187.454272436185	20.1073031156128	16.9516134552513	0	0	0	12.1243545832765	5.31678860400633	9.58907436814364	5.26189155473849	0	6.06636706846161	71.0168884092228	23.3590456639901	17.6745136336372	19.0628002757437	23.4991271326436	5.26189155473849	5.31678860400633	0	58.2834500724945	10.6335772080127	53.5914724626253	0	11.8187331460762	20.687228765819	20.9638469175108	5.74951183328391	0	23.3264562052439	4.73686295380005	11.3311128675308	58.2082514339211	42.4645694792313	0	0	0	112.48	23.3264562052439	9.58907436814364	0	6.04184082914796	29.108557497274	5.563451491697	0	63.2357810783031	19.9166957121735	15.950365812019	14.7356174623386	11.38001741065	0	24.8316340811116	17.5052411461509	1.15563196706376	0.632191298702166	13.2509192460795	-0.031674944308994	9.27603979455109	0	0.375	32	3	8	0	1	1	2	0	2	5	3	8	3	0	0	0	3	5.32918	121.6751	6.11999861167823
CHEMBL1922246	CC(C)(C)OC(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)OC(C)(C)C)[C@@H]23)OCO5	12.8442645082724	-0.828758030990174	12.8442645082724	0.022032116087176	0.435823782795113	487.549	454.285	487.220617016	190	0	0.509028240425409	-0.453584515517771	0.509028240425409	0.453584515517771	0.942857142857143	1.57142857142857	2.22857142857143	16.7629286849433	9.72704691380331	2.52525714522674	-2.45606865734417	2.50567840221442	-2.5246587233104	5.63471522213629	-0.08823532417272	1.53830018055218	1066.33569775961	25.1205913857006	21.0830789282844	21.0830789282844	16.376943214582	12.0418167207644	12.0418167207644	11.4307638662068	11.4307638662068	6.46785774425853	6.46785774425853	5.32577766759628	5.32577766759628	-2.94	56607181.8981048	23.785647369624	8.32578785959006	4.78217270025566	204.78146700846	28.4211777228003	11.2021016219674	23.7069564420644	6.79294230609983	0	12.3107312590775	4.89990973085048	9.58907436814364	0	0	5.57310453006927	77.2989020482208	25.0492596871345	0	38.0102520909439	12.3107312590775	0	4.89990973085048	0	89.8777824997557	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	9.58907436814364	11.4990236665678	0	60.0002149285523	25.4922082211128	0	65.0080538506251	23.7818587738264	0	0	0	92.76	35.7207656565415	9.58907436814364	0	18.7526891814092	11.4990236665678	36.2103419482144	0	41.5424231981437	18.2087542437571	4.89990973085048	28.4211777228003	33.8580816419703	0	27.8745352605064	0	1.78218594134675	1.08497351547496	3.98967742189468	-0.508690043146889	12.4192362619538	0	0.615384615384615	35	0	9	1	3	4	1	0	1	9	0	9	2	0	1	1	5	4.6674	124.418	4.65757731917779
CHEMBL4076057	CC(C)(C)OC(=O)c1c(-c2ccccc2)nn2ccccc12	12.65399281935	-0.547538147203326	12.65399281935	0.35411753590325	0.671968273543063	294.354	276.21	294.136827816	112	0	0.342677100613371	-0.45625497783224	0.45625497783224	0.342677100613371	1.04545454545455	1.72727272727273	2.40909090909091	16.5528633711744	10.0633050609548	2.2535401944343	-2.19077926816279	2.27548601911389	-2.23702774586559	6.03051209591605	0.00726998227324	2.19885599950336	813.969480617967	15.7422762081898	12.9070761946343	12.9070761946343	10.4553083596966	7.21714365806069	7.21714365806069	6.12197214279533	6.12197214279533	3.19020753820462	3.19020753820462	2.32717347270918	2.32717347270918	-2.62	117179.362655232	14.3228480670936	5.2953096662128	2.72330694939521	128.894537171658	4.73686295380005	16.8584302975291	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	0	36.3982024107697	32.9039457359951	11.7602950633101	5.51670071761626	9.53140013787187	11.4860060055681	0	9.61407970191666	0	26.3722624100556	0	60.291231611003	0	11.2573794865455	0	0	0	0	21.1844358008522	4.73686295380005	0	31.1292002748407	54.727780119306	0	16.7740802041617	0	43.6	5.60105081098369	4.79453718407182	0	5.96930528795185	11.2573794865455	11.0801522093133	0	4.51539789361562	75.4989917183779	5.09868180830104	4.73686295380005	7.2699964569161	0	12.65399281935	4.54983560090703	2.23527411659108	-0.35411753590325	15.3196028202948	1.82900982615268	5.57973922902494	0	0.222222222222222	22	0	4	0	0	0	1	2	3	4	0	4	2	0	0	0	3	3.9566	85.7965	4.85078088734462
CHEMBL4293004	CC(C)(C)c1cc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(C)(C)C)c1O	14.7161575870595	-0.638600156203178	14.7161575870595	0.01325394406369	0.169479969371475	517.605	485.349	517.248918104	198	0	0.339120830740728	-0.507340278480437	0.507340278480437	0.339120830740728	1.02631578947368	1.71052631578947	2.34210526315789	19.1422637099042	9.78309232640458	2.25882131715852	-2.27325777467052	2.39175123812275	-2.23993965749465	5.90396375955472	0.252305964843971	1.43879685820894	1477.91006416172	27.6645614600706	22.3096045323331	22.3096045323331	17.8245369717747	12.2026744600824	12.2026744600824	11.0850627238024	11.0850627238024	5.95782910850947	5.95782910850947	4.00361154668304	4.00361154668304	-4.4	194336089.885835	26.6570635133925	10.1615253031003	5.93636414705198	220.505504967271	20.1441574735943	17.1462008873355	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	41.5424231981437	52.7916348412602	35.2743434697653	11.6008247940001	19.0283425803874	28.9665028017895	0	15.3937484390048	5.10140752573972	52.3724041369373	5.31678860400633	77.3658319385943	0	17.2485354998517	15.4794429549168	14.8723385064302	17.2485354998517	0	27.3201995286085	10.8299809387936	5.8172208410459	58.2327776732347	59.9596641481971	0	11.0334014352325	0	111.63	11.848335353384	14.2914796265873	0	28.0163908800449	11.3966890540516	22.0765786895558	24.4137017849201	24.5264212801494	53.675157335067	25.8119445687509	4.73686295380005	20.4414176594132	0	19.5340268458379	18.1706515051206	5.00106500226719	0.101653593788304	10.6454945953462	4.80556566670487	12.1334584648551	0	0.275862068965517	38	4	8	0	0	0	2	2	4	5	4	9	5	0	0	0	4	6.95050000000001	147.8229	4.98338445244282
CHEMBL498590	CC(C)(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1	12.0684719072814	-0.009448302469136	12.0684719072814	0.009448302469136	0.571619543214189	346.514	316.274	346.22966558	136	0	0.17817793157223	-0.289964768903574	0.289964768903574	0.17817793157223	0.615384615384615	0.923076923076923	1.19230769230769	16.137183819103	9.86489822895507	2.12710203092927	-2.18285725132869	2.23043783572487	-2.09902535603276	6.03964766497233	-0.109842127027462	1.99195048081953	719.717222777115	19.3720327201867	16.8364515207394	16.8364515207394	12.0536800239456	9.16822576036969	9.16822576036969	8.81305252958515	8.81305252958515	4.43351771195904	4.43351771195904	2.60073345219508	2.60073345219508	-2.41	366256.226834864	19.9087203029232	7.8649632309032	5.83975103168171	158.015060848392	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	102.225399959504	45.2358271192493	0	0	4.79453718407182	17.9352851600327	0	0	0	52.3724041369373	0	82.9367827281486	0	0	0	0	0	0	5.78324494636494	15.6245181228654	0	63.7962291649317	60.6829767613606	0	12.1520402136678	0	17.07	0	4.79453718407182	0	16.6132258851585	0	11.126902983394	11.126902983394	12.1520402136678	12.1520402136678	90.0733597458367	0	0	0	12.0684719072814	0	4.93969395965814	-0.009448302469136	16.7066054401172	6.96018529016545	13.1678250385803	0	0.32	26	0	1	0	0	0	2	0	2	1	0	1	4	0	0	0	2	6.57730000000001	113.359	4.92081875395238
CHEMBL4447516	CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)N[C@H]3CCOC3=O)cc2)cc1	12.41017092915	-0.604120129109416	12.41017092915	0.088194356652775	0.418910386860136	421.493	394.277	421.188922964	162	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.09677419354839	1.7741935483871	2.35483870967742	16.5411125808195	9.86517897851586	2.27384753620718	-2.18257034248414	2.22264737141283	-2.4001542037627	6.06399653353751	-0.141140873697742	1.50523632303481	968.467098237686	22.4325106525018	18.0134147569648	18.0134147569648	14.7193652562522	10.2405409582108	10.2405409582108	8.45891730207944	8.45891730207944	4.98321454334102	4.98321454334102	3.0895786061307	3.0895786061307	-3.41	8188310.63261489	22.2791411416199	9.5993898362326	6.28211722313194	181.798829569756	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	51.1126999797522	46.8833818334711	11.984273114623	6.60688196451292	23.8573374598156	23.7357500705022	0	5.31678860400633	0	38.6488645205426	13.2137639290258	71.2973111296178	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	36.9153347218421	19.7409277913405	0	48.6769248811607	54.6069566545268	0	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	17.8051173802746	24.3406669124198	5.563451491697	11.6394715985309	30.3414883806803	12.1327341369232	38.2207343400014	9.4737259076001	10.2218154412128	0	35.6602531801519	2.57060828501221	2.805737375521	-0.481282547716354	14.1041129335675	3.79491123842215	6.57384409382876	0	0.32	31	1	6	0	1	1	2	0	2	5	1	6	7	0	1	1	3	3.6907	117.9502	4.97551433230083
CHEMBL3422544	CC(C)(C)c1ccc(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)cc1	11.4052981015877	-0.882671603363567	11.4052981015877	0.144921695616469	0.49678248516777	440.712	392.328	440.365430776	180	0	0.080256091809855	-0.389871757742494	0.389871757742494	0.080256091809855	0.96875	1.59375	2.1875	16.2862521904927	9.44775934063801	2.57244775218408	-2.61163301905441	2.62606734018341	-2.57298557976382	5.51035239573109	-0.171333878257398	1.72090565367697	806.228501977168	24.0017892321836	21.9629768128228	21.9629768128228	14.5688806591875	12.8146750847489	12.8146750847489	13.4501625811924	13.4501625811924	9.11253211881643	9.11253211881643	7.1552367008204	7.1552367008204	-1.12	4675247.60733921	25.5020363365123	8.58459471927222	5.33287059406648	197.077216030165	10.2130547896814	0	0	0	0	0	0	0	0	0	84.380753308584	91.5800906208444	0	11.2021016219674	10.2130547896814	6.07602010683388	0	0	22.6657930311163	116.952741049371	0	41.4683913640743	0	0	0	0	0	0	21.4151564116488	5.41499046939678	22.6657930311163	111.462551941401	30.3414883806803	0	6.07602010683388	0	40.46	11.2021016219674	10.2130547896814	0	16.747886984955	17.7537181384842	24.825916360475	24.825916360475	0	25.999514613049	65.8078914719902	0	0	0	0	22.5800053247548	1.52604061876224	0.870431530060304	8.62748628631711	11.2379117634543	17.9081244766513	0	0.733333333333333	32	2	2	2	0	2	1	0	1	2	2	2	5	2	0	2	3	7.52210000000001	136.6106	5.42021640338319
CHEMBL3622217	CC(C)(C)c1ccc(CSc2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)cc1	13.1707267901913	-0.155352733375475	13.1707267901913	0.116851943724984	0.316778241922366	444.581	424.421	444.09661988	154	0	0.196315855446924	-0.288560573551808	0.288560573551808	0.196315855446924	0.838709677419355	1.48387096774194	2.16129032258064	32.1666000663556	9.83265765178635	2.32904763220552	-2.19237925660639	2.37800880373884	-2.21009659184325	7.98356925972558	0.097979875910046	1.5220999414743	1348.45740021329	21.7503478976975	17.4306795567486	19.063672718604	14.8423551585404	10.0430306714791	11.7589259744728	8.6981315435312	10.2437559062039	5.60579562073061	7.23411873891233	3.85332491850992	5.47264515960104	-2.83	15907950.66259	20.0938891461848	7.39279871319714	3.39830330495001	188.584013146255	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	11.7618849493911	69.3021481467648	22.6082605212524	27.3386915573556	17.2916388368956	9.58907436814364	46.0899636225521	0	8.7470799628329	0	36.8345391507332	0	87.9780125663365	0	0	0	0	0	23.4900722945897	20.3135698555628	11.1678440761436	0	63.7409949173975	59.4927870916723	0	11.0334014352325	0	59.92	0	9.58907436814364	0	16.9814803621267	33.2872074020205	22.3765244274632	11.126902983394	36.0273532232376	6.06636706846161	53.7837598357512	0	8.83533870233636	2.69294512304207	27.1952499595884	0	5.5297600779884	0.460991371236577	17.4336437863927	0	6.60207097941541	0	0.2	31	0	4	1	0	1	3	1	4	6	0	6	3	0	0	0	5	6.05650000000001	125.425	5.02227639471115
CHEMBL3593519	CC(C)(C)c1ccc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)cc1	14.2080497981256	-3.97149454263135	14.2080497981256	0.089940273816524	0.267930001000335	508.643	480.419	508.182063756	186	0	0.26819447720366	-0.507966244930882	0.507966244930882	0.26819447720366	0.756756756756757	1.40540540540541	2.05405405405405	32.2334285043932	9.87226776856731	2.2859975016838	-2.26369274765445	2.38163400329671	-2.26419289075467	7.92807422582199	0.475172407062937	1.71017167221539	1656.91424899282	26.2085315344407	20.9586905033047	21.7751870842325	17.6420149870625	12.0361180974029	13.4761814262036	9.9882504714265	11.774936043544	6.38723211645233	8.14334777533528	4.34530042815994	5.85355432686568	-4.16	207749837.034838	24.5307046464389	9.37332465020273	4.8017106308233	217.278610022772	5.10652739484071	5.74951183328391	0	0	10.0232911534076	0	4.98397852094721	12.7230129756252	0	0	69.3021481467648	76.7026485606423	11.5830677860779	21.7869567425012	13.5243243791696	32.3009886348558	0	4.98397852094721	0	31.0816855439864	4.30521599129623	114.888535227158	0	16.8764148166779	4.30521599129623	11.3747725493671	5.74951183328391	0	18.5083029001169	15.4382816228044	0	26.3346630907689	114.220567210978	0	22.029827915475	0	70.5	10.0232911534076	13.5243243791696	0	16.0599857781985	22.2776974814482	16.690354475091	4.30521599129623	48.6614130508444	60.6636706846161	25.7551901200191	0	29.8086690931857	0	4.71081164883564	10.3950261244071	4.48838603582816	0.185851932611163	30.6220748602353	1.63100824433436	6.29633326986069	-3.97149454263135	0.129032258064516	37	1	5	0	0	0	4	1	5	4	1	6	5	0	0	0	5	7.43190000000001	149.7526	4.35654732351381
CHEMBL3814647	CC(C)(C)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1	13.0774453590716	-3.19145766699419	13.0774453590716	0.052541415282598	0.415291264508545	511.604000000001	482.372	511.188940028	190	0	0.245224782842811	-0.463393309716323	0.463393309716323	0.245224782842811	1.16666666666667	1.94444444444444	2.69444444444444	32.2278305834787	9.86202849639508	2.29056314717591	-2.30844683013274	2.29577818793294	-2.38251476659174	7.90209512637936	0.122032012526191	1.44648550886629	1501.734368043	25.5014247532541	20.574842939037	21.3913395199647	17.1051048323928	11.8867705529414	13.7081377579874	10.0886292183913	12.2726927389839	6.42911614969357	7.9837503030759	4.36409541789138	5.74832403024013	-3.31	111346211.620872	24.387314301068	9.28759142892019	4.98195924633644	208.857537780143	14.0539236217039	17.6640459151163	9.8372531364175	11.377129672887	0	0	4.79453718407182	18.8275669023865	10.0853860466869	0	26.8375786675335	23.111176098017	25.0737859264482	47.577675423065	17.5718108751823	38.7873001308814	0	9.96795704189442	5.10140752573972	38.3598772981414	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	0	56.6564849533565	32.1627817892871	0	43.1554940690113	38.7753598478888	0	10.969244356107	0	126.99	9.8372531364175	13.2123341684008	0	28.2978273557774	66.3320364759615	5.563451491697	12.4777635751744	0	23.0990109362353	41.2663675638164	9.1540138908534	35.671060745757	0	24.1982488531588	4.6857836967341	5.70484575244293	0.805290503961347	5.63621455843368	3.08467196245636	8.57200826071667	-3.19145766699419	0.44	36	1	10	0	2	2	1	2	3	10	1	11	4	0	1	1	5	2.634	138.6595	4.74714696902011
CHEMBL3814841	CC(C)(C)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1	13.0710796183308	-0.115472341778258	13.0710796183308	0.062735607960604	0.444173760372674	479.606	450.374	479.199110788	178	0	0.245224710228991	-0.463393309716323	0.463393309716323	0.245224710228991	1.20588235294118	2.02941176470588	2.82352941176471	32.1664929029565	9.86202853686286	2.23153080536792	-2.30810367552304	2.31629159312923	-2.37607854743857	7.98103296624709	0.122033819372241	1.42211868478231	1292.17634548951	23.7085315344407	19.7583463581092	20.574842939037	16.3979980512063	11.5534372196081	12.7081377579874	9.54918331585633	10.6543550313789	6.14459835282914	7.13019691248263	4.16291095436028	5.14477063964686	-2.91	61155745.0423229	22.8611651535469	9.38427909173105	4.67234690041732	202.355249423722	14.0539236217039	17.6640459151163	0	11.377129672887	0	0	4.79453718407182	10.4097699180576	21.847270996078	0	26.8375786675335	35.2848513276898	24.4058179102689	36.0719682095714	9.1540138908534	40.711931943855	0	9.96795704189442	5.10140752573972	38.3598772981414	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	11.7618849493911	48.2386879690275	22.3255286528696	0	43.1554940690113	38.7753598478888	0	10.969244356107	0	92.85	0	4.79453718407182	0	10.8437808612973	35.6947990578164	48.0912839126252	18.0412150668714	0	29.9609861547759	36.1983202527725	19.1219709327478	11.2048578648549	1.9084776877572	24.8041053346402	4.82697684223414	7.03901504724479	3.35300072693943	5.75656690310265	3.82087192504522	9.36946100151479	0	0.44	34	1	8	0	2	2	1	2	3	9	1	9	4	0	1	1	5	3.9524	137.3307	4.8153085691824
CHEMBL4580195	CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C/C(=C\c4cccc(F)c4)C(=O)C(C)(C)[C@@H]3CC[C@]12C	14.0616914935361	-0.903699522097462	14.0616914935361	0.009646446499264	0.300000651945934	582.841	527.401	582.40843846	234	0	0.164274790605173	-0.392795399656764	0.392795399656764	0.164274790605173	0.976190476190476	1.64285714285714	2.28571428571429	19.1421504882997	9.34563907594837	2.71287705256809	-2.69536285513644	2.75474587257123	-2.66051791307367	6.03913359697864	-0.228223029880244	1.48879484131184	1242.39776551232	31.0956473593183	27.2653172725482	27.2653172725482	19.2612748978014	16.4002673208698	16.4002673208698	16.9339315138796	16.9339315138796	13.433070855169	13.433070855169	11.2949182539977	11.2949182539977	-1.56	832217827.839493	31.8520111381075	10.2400082091743	4.93993611860143	252.741439779049	15.3195821845221	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	46.7514201353764	147.820512063765	5.41499046939678	17.3060680097157	24.5045344162688	11.8592650531988	0	0	45.3315860622327	130.483360213575	0	41.2192451366586	0	0	0	4.39041504767482	0	0	38.4088951406027	4.79453718407182	51.1488069032786	118.740743695556	29.8385728039157	0	6.07602010683388	0	77.76	22.7210584791125	24.5045344162688	0	51.5170613802467	25.683286491704	43.2406641363963	12.1327341369232	6.06636706846161	32.9135987743674	34.6186859984531	0	14.0616914935361	0	13.9300157778665	34.0943949530342	-1.0716905284788	0.312523246836123	6.47454690300651	8.56422218631211	16.9676293012206	0	0.756756756756757	42	3	4	4	0	4	1	0	1	4	3	5	6	4	0	4	5	7.73620000000001	165.9274	4.30557030904292
CHEMBL4447449	CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](N)C(C)(C)[C@@H]3CC[C@]12C	11.7973679610733	-0.806986335148538	11.7973679610733	0.039608567964223	0.411291720681649	477.774	422.334	477.41819462	198	0	0.065119280892372	-0.392795401275402	0.392795401275402	0.065119280892372	0.823529411764706	1.44117647058824	2.05882352941176	16.2881801043413	9.34655122505159	2.70641648714417	-2.70359225732725	2.75246051522411	-2.66812781988048	5.19713484852589	-0.236547127056209	1.62476771799234	771.502356227766	25.5351694270032	23.4541604826927	23.4541604826927	15.4011015524953	14.2851468326965	14.2851468326965	15.4482967264122	15.4482967264122	12.7719066636847	12.7719066636847	10.5537435310303	10.5537435310303	-0.16	15300743.0114212	26.8904090229074	8.16889868782232	3.83693726191459	209.021839684815	21.0532496616843	0	0	0	0	0	0	0	0	0	34.6186859984531	130.311013890565	6.04184082914796	17.3060680097157	15.3195821845221	0	0	0	51.0652535393949	142.946022665649	0	0	0	0	5.73366747716219	0	0	0	38.6674910233857	0	45.3315860622327	119.598113826785	0	0	0	0	86.71	11.2021016219674	15.3195821845221	0	45.6415811868062	24.6774553381748	32.1041081146301	19.262464868778	0	20.7712115990719	34.6186859984531	5.73366747716219	0	0	0	33.6450492513561	5.72542750691527	1.37102211986033	0.265404000690554	9.48527547040794	18.0078216507698	0	1	34	5	4	4	0	4	0	0	0	4	4	4	5	4	0	4	4	5.66180000000001	139.1358	4.46864883541694
CHEMBL4536522	CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](NC(=O)C4CCCNC4)C(C)(C)[C@@H]3CC[C@]12C	13.2925142723873	-0.842194174313007	13.2925142723873	0.002820910676024	0.258070379209904	588.918	524.406	588.486608528	242	0	0.224128585053361	-0.392795401275363	0.392795401275363	0.224128585053361	0.904761904761905	1.5952380952381	2.23809523809524	16.2882940045048	9.3460458346357	2.70927035956543	-2.70525849909886	2.75390738208211	-2.67512859909761	5.79012779774747	-0.237726107402776	1.35124811524168	998.84761491244	30.9325106525018	28.1908358979028	28.1908358979028	19.3674280476841	17.506891275899	17.506891275899	17.9462539447665	17.9462539447665	14.6761846762061	14.6761846762061	12.1503719034752	12.1503719034752	-0.69	998239164.723136	32.6958526082928	10.9828130375857	5.30243626447317	256.127016987912	25.9531593925348	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	34.6186859984531	149.697413542329	12.5865972350605	23.2239740558771	20.1141193685939	5.90717972935151	0	10.6335772080127	51.2494921083941	155.787665911501	13.0895128118252	0	0	0	10.6335772080127	0	0	0	57.6641835645624	4.79453718407182	51.2494921083941	132.439757072637	0	0	0	0	101.82	17.3060680097157	20.1141193685939	0	51.3627005745708	24.6774553381748	70.8769074181592	6.42082162292601	0	20.7712115990719	45.2522632064658	0	0	0	13.2925142723873	41.0434597415517	-1.3530758666706	1.4366792010098	0.195428566072262	11.0546018587188	19.8303922269307	0	0.972222222222222	42	5	6	4	1	5	0	0	0	5	5	6	7	4	1	5	5	5.8189	168.6848	4.51144928349955
CHEMBL4464924	CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](NC(=O)C4CCNCC4)C(C)(C)[C@@H]3CC[C@]12C	13.3047364946096	-0.841655979868563	13.3047364946096	0.001962252589282	0.258070379209904	588.918	524.406	588.486608528	242	0	0.222941513900317	-0.392795401275363	0.392795401275363	0.222941513900317	0.857142857142857	1.5	2.14285714285714	16.2882934257865	9.34604318900823	2.70926587272052	-2.7052625961809	2.75392709052781	-2.67475291044481	5.78784553233449	-0.237729206492824	1.35124811524168	998.84761491244	30.9325106525018	28.1908358979028	28.1908358979028	19.3674280476841	17.506891275899	17.506891275899	17.9272515435361	17.9272515435361	14.7184601708876	14.7184601708876	12.1588752602808	12.1588752602808	-0.69	998239164.723136	32.6958526082928	10.9828130375857	5.30243626447317	256.127016987912	25.9531593925348	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	34.6186859984531	156.242169948242	11.9597468753094	17.3060680097157	20.1141193685939	5.90717972935151	0	10.6335772080127	51.2494921083941	155.787665911501	13.0895128118252	0	0	0	10.6335772080127	0	0	0	57.6641835645624	4.79453718407182	51.2494921083941	132.439757072637	0	0	0	0	101.82	17.3060680097157	20.1141193685939	0	51.3627005745708	24.6774553381748	70.8769074181592	6.42082162292601	0	20.7712115990719	45.2522632064658	0	0	0	13.3047364946096	41.0387341696357	-1.34279144379941	1.51427788561752	0.202798180584734	10.883379918745	19.898864794607	0	0.972222222222222	42	5	6	4	1	5	0	0	0	5	5	6	7	4	1	5	5	5.8189	168.6848	4.4672456210075
CHEMBL1669124	CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	11.7726766030486	-0.823515260768372	11.7726766030486	0.008358567964223	0.4087925550377	478.758	424.326	478.402210208	198	0	0.065119280892372	-0.392795401275324	0.392795401275324	0.065119280892372	0.764705882352941	1.38235294117647	2	16.2888025302298	9.34777134725933	2.70756698433584	-2.70185372255374	2.75327799800014	-2.66171910951589	5.19488020652778	-0.246307600840546	1.62476771799234	768.257243729929	25.5351694270032	23.3240238090031	23.3240238090031	15.4011015524953	14.2100123891103	14.2100123891103	15.3576014300586	15.3576014300586	12.6375155526905	12.6375155526905	10.5087784432518	10.5087784432518	-0.16	15300743.0114212	26.8904090229074	8.16889868782232	3.83693726191459	208.476182739998	20.4261095793628	0	0	0	0	0	0	0	0	0	34.6186859984531	130.311013890565	0	23.410034397464	20.4261095793628	0	0	0	45.3315860622327	143.008148224249	0	0	0	0	0	0	0	0	43.8361439768268	0	45.3315860622327	119.598113826785	0	0	0	0	80.92	11.2021016219674	20.4261095793628	0	45.7037067454065	24.6774553381748	51.3665729834081	0	0	20.7712115990719	34.6186859984531	0	0	0	0	44.4546188800054	-1.33242165330338	1.14577520628008	0	8.61521671871725	17.6168108483007	0	1	34	4	4	4	0	4	0	0	0	4	4	4	5	4	0	4	4	5.69540000000001	137.1672	4.29229461858665
CHEMBL4449837	CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)C4CCCNC4)C(C)(C)[C@@H]3CC[C@]12C	13.1814031612762	-0.850458637122924	13.1814031612762	0.014287734119783	0.26230810004581	589.902	526.398	589.470624116	242	0	0.310019852429039	-0.46154167291194	0.46154167291194	0.310019852429039	0.904761904761905	1.5952380952381	2.23809523809524	16.5455150804651	9.34755488019451	2.71132520326365	-2.70269218107142	2.75529732999032	-2.6644583924269	5.72720975429233	-0.249466833295865	1.35124811524168	997.237974438003	30.9325106525018	28.0990841883666	28.0990841883666	19.3674280476841	17.4080425469316	17.4080425469316	17.8106084156197	17.8106084156197	14.4858989826644	14.4858989826644	11.9955488459072	11.9955488459072	-0.69	998239164.723136	32.6958526082928	10.9828130375857	5.30243626447317	255.690700033811	25.3732337423285	6.1039663877483	0	0	0	5.96930528795185	4.79453718407182	0	0	0	34.6186859984531	144.282423072932	11.9597468753094	23.2239740558771	24.850982322394	5.96930528795185	0	5.31678860400633	51.2494921083941	155.849791470101	13.0895128118252	0	0	0	5.31678860400633	0	0	0	57.7884346817631	9.53140013787187	51.2494921083941	132.439757072637	0	0	0	0	99.02	17.3060680097157	20.1141193685939	0	51.4869516917715	24.6774553381748	77.2977290410853	0	0	20.7712115990719	39.9354746024595	4.73686295380005	6.34442864304639	0	13.1814031612762	37.4397445143515	-1.55292904830138	0.962944633108564	0	10.5797990486004	19.5446090479183	0	0.972222222222222	42	4	6	4	1	5	0	0	0	6	4	6	7	4	1	5	5	6.24590000000001	166.6341	4.88372441241946
CHEMBL4475439	CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)C4CCNCC4)C(C)(C)[C@@H]3CC[C@]12C	13.1936253834984	-0.84992044267848	13.1936253834984	0.008212265880217	0.26230810004581	589.902	526.398	589.470624116	242	0	0.308821363319172	-0.461575873475798	0.461575873475798	0.308821363319172	0.857142857142857	1.5	2.14285714285714	16.5454610960522	9.34755369991663	2.71131975061662	-2.7026958610629	2.75532496955793	-2.66434616709463	5.7246348965579	-0.249497673695354	1.35124811524168	997.237974438003	30.9325106525018	28.0990841883666	28.0990841883666	19.3674280476841	17.4080425469316	17.4080425469316	17.7916060143893	17.7916060143893	14.5281744773458	14.5281744773458	12.0001733538043	12.0001733538043	-0.69	998239164.723136	32.6958526082928	10.9828130375857	5.30243626447317	255.690700033811	25.3732337423285	6.1039663877483	0	0	0	5.96930528795185	4.79453718407182	0	0	0	34.6186859984531	150.827179478845	5.41499046939678	23.2239740558771	24.850982322394	5.96930528795185	0	5.31678860400633	51.2494921083941	155.849791470101	13.0895128118252	0	0	0	5.31678860400633	0	0	0	57.7884346817631	9.53140013787187	51.2494921083941	132.439757072637	0	0	0	0	99.02	17.3060680097157	20.1141193685939	0	51.4869516917715	24.6774553381748	77.2977290410853	0	0	20.7712115990719	39.9354746024595	4.73686295380005	6.35665086526861	0	13.1936253834984	37.4350189424354	-1.54264462543019	1.04054331771628	0	10.3934467231391	19.6233593933724	0	0.972222222222222	42	4	6	4	1	5	0	0	0	6	4	6	7	4	1	5	5	6.24590000000001	166.6341	5.26440110030182
CHEMBL4174282	CC(C)/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.6728316838418	-0.192324480590624	12.6728316838418	0.046678471740702	0.522163846966138	458.562	428.322	458.23179082	176	0	0.247650898561264	-0.485667738542661	0.485667738542661	0.247650898561264	1.26470588235294	2.14705882352941	2.97058823529412	16.545561059405	10.0107959460044	2.23658040509533	-2.30779999028034	2.38746735631743	-2.25271334914768	6.03446461027016	-0.111501321673622	1.5722001588863	1217.7207993578	23.4929885848168	19.6598793060966	19.6598793060966	16.5805200359184	11.9604966752907	11.9604966752907	9.14253016339194	9.14253016339194	6.15346937243792	6.15346937243792	4.47383207788561	4.47383207788561	-3.45	89615762.7900183	22.3475584368802	9.81030235795214	4.74896110072261	199.350748379971	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	42.5317550274675	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	5.91790604616139	39.2139056559076	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	5.91790604616139	32.2525691369303	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	17.9290521632612	24.6506620369933	42.5280089846067	11.2508377663806	12.4033401815984	32.0562286431384	44.4501236505977	9.4737259076001	11.7233931182575	0	24.1227550081225	3.88822630595448	3.86900306850832	1.52248690873292	12.2868597384268	7.92194723598819	6.16532861600933	0	0.37037037037037	34	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	5.0325	133.7667	5.07007043991541
CHEMBL4175162	CC(C)/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.6273771383872	-0.193991147257291	12.6273771383872	0.045301061272382	0.558300577574546	444.535	416.311	444.216140756	170	0	0.247650898561264	-0.485667738542661	0.485667738542661	0.247650898561264	1.27272727272727	2.15151515151515	2.96969696969697	16.5455590915786	10.1301094387969	2.24640452381268	-2.21409317489955	2.39243063090855	-2.18412823340029	6.03497915740889	-0.111501149369299	1.55991337145806	1201.36130970478	22.7858818036303	18.9527725249101	18.9527725249101	16.0805200359184	11.4604966752907	11.4604966752907	8.78897677279867	8.78897677279867	5.93038219300786	5.93038219300786	4.27846565385797	4.27846565385797	-3.45	58045289.1876529	21.3985655460076	9.19328768053151	4.54400754475855	192.985806265575	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	36.1109334045415	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	5.91790604616139	32.7930840329816	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	5.91790604616139	25.8317475140042	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	17.9290521632612	24.6506620369933	41.7945736363643	5.563451491697	12.4033401815984	38.1225957116	38.3837565821361	9.4737259076001	11.6915587987308	0	23.9809462960013	3.87125099731251	3.8421642079641	1.51308215552475	12.2010653790164	6.76516855322012	6.13476361223004	0	0.346153846153846	33	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	4.6424	129.1497	4.94962024373854
CHEMBL4176053	CC(C)=C1NC(=O)C(=C(C[C@H](C[C@H](C)O)Nc2ccccc2)Nc2ccccc2)C1=O	13.042193912689	-0.550336383009995	13.042193912689	0.116210737381372	0.383745306942512	419.525	390.293	419.220891788	162	0	0.261105218931907	-0.393337470392292	0.393337470392292	0.261105218931907	0.967741935483871	1.54838709677419	2.06451612903226	16.2649568848913	9.98480785823196	2.35053671431164	-2.23903630066597	2.26162385153389	-2.27531480243437	6.32290741080081	-0.116714071657596	1.99130192025894	991.186989927343	22.3801044096945	18.1061269690763	18.1061269690763	14.8462443482985	10.4321380510262	10.4321380510262	7.99896125265563	7.99896125265563	5.01124191073831	5.01124191073831	3.61989907164948	3.61989907164948	-3.38	8338290.25089404	22.3084639601051	10.0870030049225	5.82750239701157	182.614572097927	21.0568932068597	5.57310453006927	0	5.78324494636494	5.90717972935151	0	9.58907436814364	0	0	0	36.3982024107697	57.0306060259136	29.5344743144969	11.8010057008041	14.6956017629844	23.0651972250836	0	5.31678860400633	0	45.7586620618202	10.6335772080127	83.2039583708663	0	0	15.950365812019	11.3747725493671	0	0	28.9427592874534	9.58907436814364	0	33.6128548449239	83.2039583708663	0	0	0	90.46	12.0111461170998	14.6956017629844	0	17.3981903055822	24.2357218719637	16.9478770794364	0	20.7712115990719	60.6636706846161	15.950365812019	0	0	0	25.8016563438966	19.4730911267297	3.42268883671977	-0.713816347526665	18.9274132806627	0.261845448055765	5.32712131146204	0	0.28	31	4	6	0	1	1	2	0	2	5	4	6	8	0	1	1	3	3.9871	123.3819	4.74472749489669
CHEMBL4160458	CC(C)=C1NC(=O)C(=C2C=CC[C@H](C)O2)C1=O	12.0503505291005	-0.375046296296296	12.0503505291005	0.001061980347695	0.510444525165056	233.267	218.147	233.10519334	90	0	0.263123582576419	-0.489423732470723	0.489423732470723	0.263123582576419	1.41176470588235	2.11764705882353	2.64705882352941	16.4923660374906	10.0677095255593	2.35230020196342	-2.18199221411137	2.24650678212138	-2.17263078486137	6.32130422165942	-0.117018353755678	2.46603349260038	478.893043132929	12.5769857902601	10.163902460147	10.163902460147	8.00290775539797	5.61393001413681	5.61393001413681	4.4640385957565	4.4640385957565	2.73150421846668	2.73150421846668	1.84988410363292	1.84988410363292	-1.84	7377.57607531535	11.6397323791785	4.20127560194728	2.02440929679958	100.02453661018	10.0536515578064	11.3322694017254	0	5.78324494636494	5.90717972935151	0	9.58907436814364	0	0	0	6.07602010683388	32.420336235975	6.42082162292601	11.8010057008041	14.3259373219437	11.6904246757164	0	5.31678860400633	0	33.2959996097462	0	34.7544534585183	0	0	5.31678860400633	0	0	0	17.7943910634647	14.3259373219437	0	27.1920332219979	34.7544534585183	0	0	0	55.4	0	9.58907436814364	0	23.367495593534	11.456204184712	11.9939261529953	0	19.9234945062151	12.9997573065245	5.31678860400633	4.73686295380005	5.5276596749811	0	23.8179695767196	2.58468631897203	1.28103150982615	-0.272037037037037	0	4.40212120496347	5.49190208490804	0	0.384615384615385	17	1	4	0	2	2	0	0	0	3	1	4	0	0	1	1	2	1.5983	62.8537	4.95860731484178
CHEMBL2403602	CC(C)=C1OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1	12.5829537246998	-3.30350702816837	12.5829537246998	0.213088291901123	0.725857953152759	388.872	371.736	388.053607704	134	0	0.344492580265872	-0.422280015722346	0.422280015722346	0.344492580265872	0.961538461538462	1.57692307692308	2.11538461538462	35.4956922908337	9.93665975983386	2.33211910957411	-2.09097650106833	2.42439310477558	-1.98965979689815	7.90304677892438	-0.130760399409772	2.28677429090902	1057.24495904374	19.0601134533856	14.5380080788456	16.1104336057917	12.1973958683976	7.89577791546508	10.1651539265326	6.24503289643501	8.66796859791847	4.04440889531214	5.50246734357888	2.81522346925353	3.67591847577212	-2.37	627320.08101478	18.421950761223	6.7413899329586	3.32344300545623	157.226728961055	4.73686295380005	5.75916487165618	9.8372531364175	0	0	5.96930528795185	0	13.2123341684008	0	0	41.9327752325406	43.1831316265324	22.414958519019	10.468588005587	17.9491971222008	38.5537073747404	0	0	0	18.742957874899	6.2557691835114	76.0127422465536	0	0	0	0	0	11.6009398902325	20.6428714557922	19.3686532742894	0	24.9743773827752	64.7586894249361	5.02263331374133	11.1462090601385	0	60.44	15.8065584243694	13.2123341684008	0	4.89548347551778	33.05491022893	11.8288737135807	12.1327341369232	36.3982024107697	13.8474743993812	0	16.3378028440326	28.9049825523452	6.29741119942178	12.7960420166009	0.444178004535148	3.094097930839	-0.006004700491308	13.4471795958971	1.1529512008354	3.70044700596288	-3.30350702816837	0.15	26	0	4	0	1	1	2	0	2	4	0	6	3	0	0	0	3	4.505	102.2838	4.60282834790601
CHEMBL525629	CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C	12.6058136057596	-0.354793722045238	12.6058136057596	0.120645960283909	0.475940413869385	456.711	408.327	456.360345396	186	0	0.155399509417476	-0.39569528495633	0.39569528495633	0.155399509417476	0.939393939393939	1.60606060606061	2.27272727272727	16.2805396572505	9.41385118105881	2.81987364098875	-2.63146029487507	2.88587728496257	-2.58525937302759	5.89839205773051	-0.174286289314637	1.41916313390429	858.603022940706	24.0267332585659	22.0449516896535	22.0449516896535	15.4001023259007	13.8683040573429	13.8683040573429	14.2394933687309	14.2394933687309	12.954410940464	12.954410940464	11.1911535080171	11.1911535080171	-0.67	23280461.40337	24.0433898677361	7.41841221232614	2.90443325231684	201.353803149936	10.2130547896814	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	33.2680533288318	123.042475174782	11.8358120923228	12.7108483522612	15.0075919737532	5.78324494636494	0	0	50.7465765316295	111.854605815152	6.60688196451292	11.6491246369032	0	0	0	0	0	0	28.7071480883076	4.79453718407182	50.7465765316295	105.750639427404	11.6491246369032	0	0	0	57.53	0	15.0075919737532	0	18.125838821658	51.6177465853622	24.3326538220827	44.9457513604821	0	19.9234945062151	27.6949487987625	0	0	0	12.6058136057596	21.2254204546155	2.25346428853285	2.62591413610429	0	13.1629186586677	13.87646885632	0	0.9	33	2	3	5	0	5	0	0	0	3	2	3	5	5	0	5	5	6.32030000000001	132.5216	5.22184874961636
CHEMBL4166351	CC(C)=CC(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.5892205727307	-0.19112077688692	12.5892205727307	0.044597710423829	0.570621280513511	444.535	416.311	444.216140756	170	0	0.247895534103171	-0.48566773853844	0.48566773853844	0.247895534103171	1.24242424242424	2.12121212121212	2.93939393939394	16.5455591764642	10.0107992852955	2.2365859995393	-2.30780981541363	2.38748372554456	-2.25272924237822	6.03666318296168	-0.111512737018647	1.60025991453905	1213.38259858086	22.7858818036303	19.0051787677174	19.0051787677174	16.0805200359184	11.4278046048396	11.4278046048396	8.76108430762614	8.76108430762614	5.94073891637832	5.94073891637832	4.45059217831019	4.45059217831019	-3.45	53329482.4051601	21.3985655460076	9.19328768053151	4.54400754475855	192.985806265575	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	23.7722057354541	44.3853032738535	36.1815756932824	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	39.2139056559076	29.9752186697952	59.9380986141343	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	32.2525691369303	54.3746471224374	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	48.101113514676	11.2508377663806	12.4033401815984	25.9802085363045	44.4501236505977	9.4737259076001	11.6955666879838	0	24.0184317247841	3.8740233686067	4.79205126073719	1.23741005056752	12.27233591056	6.05699056722221	5.88652376287179	0	0.346153846153846	33	1	7	0	2	2	2	1	3	6	1	7	5	0	1	1	5	4.7865	129.2197	5.04479346245806
CHEMBL4172541	CC(C)=CC(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.5437660272761	-0.192787443553587	12.5437660272761	0.04322029995551	0.605003476139932	430.508	404.3	430.200490692	164	0	0.247895534103171	-0.48566773853844	0.48566773853844	0.247895534103171	1.25	2.125	2.9375	16.5455572101766	10.1315405945032	2.24639877096942	-2.21420274018854	2.39244362017652	-2.18441477403199	6.03715323260483	-0.11151256215974	1.5893500857588	1197.01133169325	22.0787750224437	18.2980719865308	18.2980719865308	15.5805200359184	10.9278046048396	10.9278046048396	8.40753091703287	8.40753091703287	5.71765173694825	5.71765173694825	4.25522575428256	4.25522575428256	-3.45	34515762.8238204	20.4525438826242	8.58913861218641	4.03367536092245	186.620864151178	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	23.7722057354541	37.9644816509275	36.1815756932824	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	32.7930840329816	29.9752186697952	59.9380986141343	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	25.8317475140042	54.3746471224374	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	47.3676781664335	5.563451491697	12.4033401815984	32.0465756047661	38.3837565821361	9.4737259076001	11.6637323684572	0	23.8766230126629	3.85704805996473	4.76405499278557	1.22701910406546	12.1865415511496	4.90317060410242	5.85514364014551	0	0.32	32	1	7	0	2	2	2	1	3	6	1	7	5	0	1	1	5	4.3964	124.6027	5.33535802444388
CHEMBL4470488	CC(C)=CCC/C(C)=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	15.1361945776671	-1.30759039465517	15.1361945776671	0.025828361409724	0.46465538273459	481.568	449.312	481.237684724	186	0	0.340723078679381	-0.477497022833902	0.477497022833902	0.340723078679381	1.11428571428571	1.8	2.4	19.1422189439498	10.0850918038248	2.28526417854884	-2.35723480628258	2.37860163667362	-2.48269546025654	5.93469060728217	-0.125888925877128	1.51822833840194	1277.55147852121	25.2752919240799	20.5125195910308	20.5125195910308	16.6507748009388	12.1147900455054	12.1147900455054	9.759437648016	9.759437648016	6.66459428666996	6.66459428666996	4.53861525378308	4.53861525378308	-3.42	90389791.4577352	24.6965967149042	10.0570624008362	5.46922203807249	203.684779602146	19.473446504333	11.3806723327429	0	11.335970121252	0	5.96930528795185	9.58907436814364	9.18495223174664	0	0	17.2222291669724	58.5872322276991	49.87995434571	11.2040869922998	19.0860168106592	28.466796224068	0	9.46700937864183	0	52.4963389199239	31.0789353545008	63.2318268910579	0	0	10.328700122751	10.0778013223584	0	0	52.6290474144362	4.79453718407182	5.8172208410459	62.8543275956927	46.4223641664144	0	10.9029249320811	0	82.85	17.2153165208983	19.4901389470562	4.39041504767482	22.8986962646613	37.3831126159501	37.3227580902349	11.7699481016823	21.6093965539373	11.8236469305411	19.9234945062151	0	16.9335147014214	0	40.5793857263045	9.49792939555374	2.20744526308689	-1.89427537809846	2.93573019700703	8.77235677396595	7.96791332075891	0	0.444444444444444	35	1	7	1	1	2	1	1	2	5	1	8	7	1	1	2	4	4.515	134.6113	4.13430394008393
CHEMBL156127	CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1	11.3098319008542	-0.347602561921871	11.3098319008542	0.347602561921871	0.371015402850758	366.501	336.261	366.21949482	144	0	0.335692521390492	-0.489392130123188	0.489392130123188	0.335692521390492	0.925925925925926	1.59259259259259	2.33333333333333	16.4773006919922	10.0652634712284	1.99890134752415	-2.05425656795867	2.19386692412668	-1.96714266920356	5.7720297042797	0.361090219096789	1.78308222368004	893.22739366104	19.6480536021256	16.8790809308413	16.8790809308413	12.9355607457755	9.55176624612066	9.55176624612066	7.22484594762284	7.22484594762284	4.39908294301702	4.39908294301702	2.74979740633456	2.74979740633456	-2.55	845116.829028749	20.7581661719694	10.5629030456184	7.69296569881337	161.598274424188	9.1540138908534	17.9394139394391	0	0	0	5.62558631907799	0	4.79453718407182	0	0	28.8713538038756	77.6533566026853	17.518958351388	0	9.1540138908534	10.969244356107	0	0	0	53.3782352904665	6.60688196451292	75.6993327561673	0	5.74951183328391	10.362449272878	0	5.74951183328391	0	6.60688196451292	0	0	53.3782352904665	74.4908973741427	0	10.969244356107	0	39.44	0	4.79453718407182	0	5.62558631907799	17.9394139394391	31.0695107061688	22.7856806586694	12.1327341369232	12.1327341369232	45.9230091192641	9.1540138908534	10.9524354875279	0	11.3098319008542	0.889275519906732	4.35557560714797	0.704548706764616	8.72855307897776	11.089563288449	9.13688307703848	0	0.375	27	0	3	0	0	0	1	1	2	3	0	3	9	0	0	0	2	6.59100000000001	113.392	4.1249387366083
CHEMBL1800228	CC(C)=CCC/C(C)=C/COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	12.970265176899	-0.572997589531681	12.970265176899	0.072229526416971	0.546137736857403	406.478	380.27	406.178023932	156	0	0.201472698078195	-0.507148599186042	0.507148599186042	0.201472698078195	0.9	1.53333333333333	2.2	16.4769956857345	9.81989866561196	2.3461781825562	-2.20355484987063	2.38849965912455	-2.21291602349952	6.29959323333009	0.097350394554754	1.83670253908097	1085.20321091061	21.999271042141	17.7045940210889	17.7045940210889	14.18444830575	9.9050624832597	9.9050624832597	7.91144611248594	7.91144611248594	5.06935976539312	5.06935976539312	3.52786202706611	3.52786202706611	-3.34	3383119.23569929	21.3708146184372	8.57434777190265	4.30000947433985	175.872764528806	14.9499177434815	23.8554174643646	5.78324494636494	5.78324494636494	0	0	9.58907436814364	0	0	0	17.2222291669724	70.3751648485302	17.1932700518556	11.126902983394	24.5389921116251	11.5664898927299	0	0	0	40.5365920446145	6.60688196451292	75.3809750061377	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	28.3864266469242	0	6.92373719969062	71.0191866715525	47.5637175476527	0	0	0	83.83	11.5664898927299	19.8021291578251	0	40.3597115978687	11.3129633249809	12.841643245852	29.3453102655234	12.9901042681522	12.9997573065245	19.9234945062151	4.73686295380005	5.70529344608214	0	25.812427706094	20.5835309577125	3.17376123158617	-1.28868828836795	5.79934740142267	6.02962848396429	8.18469906150617	0	0.28	30	2	5	1	0	1	2	0	2	5	2	5	6	0	0	0	3	5.25312000000001	115.7326	4.52287874528034
CHEMBL1090127	CC(C)=CCC/C(C)=C/COc1ccc(C2CC2C(=O)NNc2nncc3ccccc23)cc1	12.6262869624987	-0.047598144699135	12.6262869624987	0.033532629667397	0.29127306798849	456.59	424.334	456.252526264	176	0	0.24160109536157	-0.48953675630488	0.48953675630488	0.24160109536157	1.08823529411765	1.88235294117647	2.67647058823529	16.4764274117556	10.0938888562165	2.43549462002762	-2.09376712077461	2.4733484426338	-2.31248706886902	5.91822211756214	-0.121430763158833	1.23551045006958	1191.26148660509	23.9156383156272	20.044904396139	20.044904396139	16.508040390847	11.7907021455475	11.7907021455475	9.09403211256698	9.09403211256698	6.08308590334675	6.08308590334675	3.96887748596369	3.96887748596369	-3.67	83287356.3675403	23.486911370705	10.9668173794645	6.21930542302204	200.64699148825	4.73686295380005	12.3563937977968	5.81786277783503	5.90717972935151	0	0	15.6461199782926	0	5.09868180830104	5.09868180830104	53.6204315777421	69.7237882494654	16.690354475091	6.19684357161308	9.53140013787187	22.4974909361161	0	15.6231550137125	5.91790604616139	45.9515825140113	12.0326733616233	83.5894808848093	0	5.74951183328391	15.5884457480208	5.81786277783503	5.74951183328391	0	22.7114253104665	4.79453718407182	5.91790604616139	51.5150340057083	78.0260293931123	0	10.7724484289296	0	76.14	0	4.79453718407182	0	17.7429918216743	12.4247447423479	41.3478766226885	11.1462090601385	6.19684357161308	36.3982024107697	66.1049323604857	4.73686295380005	5.86226502037171	0	12.6262869624987	9.97968146299304	9.58718051372009	1.53738415109874	15.8790083765016	9.06641133256138	6.96178218025472	0	0.321428571428571	34	2	6	1	0	1	2	1	3	5	2	6	10	1	0	1	4	5.94810000000001	136.5104	4.61978875828839
CHEMBL1088845	CC(C)=CCC/C(C)=C/COc1ccc(C2CC2c2nnc3c4ccccc4cnn23)cc1	5.92859129233484	0.353537636773949	5.92859129233484	0.353537636773949	0.290119496125326	438.575	408.335	438.24196158	168	0	0.185199894333648	-0.489536756305004	0.489536756305004	0.185199894333648	1	1.81818181818182	2.63636363636364	16.4764123678263	10.0928586186844	2.42773467563149	-2.06205427901686	2.53683083873304	-1.98333705613455	5.92352102834792	0.361283092427593	1.20887007719126	1329.29066986009	22.7858818036303	19.531083296675	19.531083296675	16.097356788324	11.7073983935655	11.7073983935655	9.22478363107799	9.22478363107799	6.38218422631774	6.38218422631774	4.36872457407549	4.36872457407549	-3.47	61968559.7756998	21.379615156055	9.18107662070986	4.67623077476778	194.356928830922	4.73686295380005	12.3563937977968	11.4715817187677	0	0	0	0	0	9.61407970191666	10.1973636166021	53.6204315777421	69.7237882494654	16.690354475091	6.19684357161308	4.73686295380005	16.4196256496973	0	19.8114433185187	0	51.8694885601727	6.60688196451292	89.4138853828092	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	26.4183252830317	0	0	63.2573445498696	78.0260293931123	0	16.4196256496973	0	52.31	0	0	0	0	18.4426940568357	47.2560068497592	16.7096605518355	0	22.8449756021519	84.6174996484124	4.73686295380005	7.84204649447651	0	0	15.7389770393323	4.89434730875997	2.67030044100762	16.6881520774384	9.60365435980675	7.06252227917842	0	0.321428571428571	33	0	5	1	0	1	2	2	4	5	0	5	8	1	0	1	5	6.62010000000001	132.746	5.09691001300806
CHEMBL307341	CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1	11.224662529195	-0.347534626568717	11.224662529195	0.347534626568717	0.564227285380327	298.382	276.206	298.156894564	116	0	0.335692521390492	-0.489392130123188	0.489392130123188	0.335692521390492	1.13636363636364	1.90909090909091	2.68181818181818	16.4772946063671	10.1144626232451	1.9965333579853	-2.05099562281508	2.19197391070868	-1.96693306412324	5.77197915204052	0.361091191094526	1.93588932353733	746.609501632676	15.9493829893763	13.3875170992786	13.3875170992786	10.5417138956582	7.50128943046871	7.50128943046871	5.63569399737608	5.63569399737608	3.36760852859546	3.36760852859546	2.10149600952578	2.10149600952578	-2.29	80578.5462254674	16.0869607238541	7.64254242625554	4.91789188444116	130.463166884389	9.1540138908534	17.9394139394391	0	0	0	5.62558631907799	0	4.79453718407182	0	0	17.2222291669724	57.8879761571426	17.518958351388	0	9.1540138908534	10.969244356107	0	0	0	33.6128548449239	6.60688196451292	64.0502081192642	0	5.74951183328391	10.362449272878	0	5.74951183328391	0	6.60688196451292	0	0	33.6128548449239	62.8417727372395	0	10.969244356107	0	39.44	0	4.79453718407182	0	5.62558631907799	17.9394139394391	18.2278674603168	17.2125761286001	12.1327341369232	12.1327341369232	32.9232518127396	9.1540138908534	10.8460115836837	0	11.224662529195	0.889254886445474	2.8615273497903	0.703887471655329	8.69089972861937	6.43122290883647	6.85253354177437	0	0.31578947368421	22	0	3	0	0	0	1	1	2	3	0	3	6	0	0	0	2	4.86450000000001	90.401	4.18708664335714
CHEMBL3944407	CC(C)=CCC/C(C)=C/C[C@@]1(CC=C(C)C)C(=O)C(O)=C(O)c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4	14.2552347392316	-1.54946865551776	14.2552347392316	0.003480027119027	0.304242523021498	546.66	508.356	546.261753556	212	0	0.212090347224628	-0.506892125470885	0.506892125470885	0.212090347224628	0.925	1.575	2.225	16.5037185737679	9.66555164484263	2.50407834903496	-2.34732967144557	2.46766372919353	-2.4409654399568	6.09849358227635	-0.123355266161776	2.01268144338969	1599.55622615871	29.5681851428933	24.2671626882393	24.2671626882393	18.6808827614309	13.53502958331	13.53502958331	11.8545770786338	11.8545770786338	7.48746460537937	7.48746460537937	5.23421373015052	5.23421373015052	-4	334614054.757012	28.9940828402367	10.525494276795	5.12470588235294	234.036108438963	24.4735960753755	22.4862986920163	11.3432675605167	22.7303650815778	0	0	9.58907436814364	0	0	0	34.9473739107094	86.3014871032062	6.06636706846161	16.5418934527908	29.2681332594473	28.587674280962	0	0	0	85.1654881699189	0	79.9594039359019	0	11.4990236665678	10.1656533457006	0	11.4990236665678	0	26.7038779418707	10.2095276534686	0	91.0365972918069	62.0606140787863	0	22.8044293345971	0	117.2	33.7464063619583	24.9086565526658	0	40.8840983458144	11.3129633249809	23.9878523059906	11.6394715985309	12.1520402136678	60.6182006115021	6.07602010683388	9.1540138908534	12.1115723484363	0	28.0713682877051	32.6869962023185	0.657145878987357	-2.73861042181331	1.37014651561598	11.189489580903	13.4852249411804	0	0.393939393939394	40	3	7	1	1	2	1	1	2	7	3	7	7	0	0	0	4	7.72700000000001	157.8394	5.22914798835786
CHEMBL3931313	CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4	14.0159994252331	-1.52218915343915	14.0159994252331	0.002340115058369	0.461357093669464	478.541	448.301	478.1991533	184	0	0.212090345729967	-0.506892125470885	0.506892125470885	0.212090345729967	0.971428571428571	1.57142857142857	2.14285714285714	16.5037109919185	9.66629313873347	2.50352297050533	-2.34657198915663	2.46631227995871	-2.44081376198479	6.09840837196329	-0.12335329084125	2.15383686759669	1416.1519818947	25.8695145301441	20.7755988566765	20.7755988566765	16.2870359113136	11.484552767658	11.484552767658	10.265425128387	10.265425128387	6.45599019095781	6.45599019095781	4.57353012762756	4.57353012762756	-3.74	32690609.08543	24.3866476711007	8.18498921706884	3.84684867576177	202.901000899164	24.4735960753755	22.4862986920163	11.3432675605167	22.7303650815778	0	0	9.58907436814364	0	0	0	23.2982492738063	66.5361066576635	6.06636706846161	16.5418934527908	29.2681332594473	28.587674280962	0	0	0	65.4001077243762	0	68.3102792989988	0	11.4990236665678	10.1656533457006	0	11.4990236665678	0	26.7038779418707	10.2095276534686	0	71.2712168462642	50.4114894418831	0	22.8044293345971	0	117.2	33.7464063619583	24.9086565526658	0	40.8840983458144	11.3129633249809	11.1462090601385	6.06636706846161	12.1520402136678	53.6944634118115	0	9.1540138908534	11.9852571408053	0	27.5382850355796	32.1922669947864	-0.636579622728161	-2.75379378295165	1.35904189762325	7.33265351118638	11.1495354923656	0	0.357142857142857	35	3	7	1	1	2	1	1	2	7	3	7	4	0	0	0	4	6.00050000000001	134.8484	5.49485002168009
CHEMBL558953	CC(C)=CCC1=C2OC(C)(C)[C@@H](CC=C(C)C)C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c2ccccc2)(C1=O)C3=O	15.3866005291005	-1.82640790343915	15.3866005291005	0.048933610481229	0.177569795570437	570.814	520.414	570.37091008	226	0	0.184351489319026	-0.490409387227506	0.490409387227506	0.184351489319026	0.80952380952381	1.33333333333333	1.88095238095238	16.5093737065968	9.38079549275329	2.76368964282909	-2.63021439322275	2.68707083956247	-2.71192585393565	6.35974010021571	-0.18249382985558	2.08788587057651	1383.39879033129	31.2503478976975	27.4420297596844	27.4420297596844	19.5182697317526	15.5430782066835	15.5430782066835	14.7424288053151	14.7424288053151	10.3360177815259	10.3360177815259	7.67431141440315	7.67431141440315	-3.01	756828332.861995	31.9153839172064	11.2447000143922	4.98981574748891	252.931756720502	4.73686295380005	11.3602156826399	22.7647253084916	0	0	0	14.3836115522155	0	0	0	79.1266836523988	98.8269022277132	17.0544620679277	5.41499046939678	19.1204745060155	17.3497348390948	0	0	28.0807835005131	106.94253092252	0	82.17493014644	0	0	0	0	0	0	22.9507856500785	14.3259373219437	28.0807835005131	111.699468787305	76.611478654743	0	0	0	60.44	21.846022219174	4.79453718407182	9.58907436814364	29.1855469314176	42.5790073851265	11.9939261529953	11.1462090601385	24.2654682738464	39.837335974058	53.6944634118115	4.73686295380005	6.91014479402872	0	45.3926985138829	0	0.052382571725521	-0.480738063744015	8.9539374463146	9.38827727560772	20.4499641288512	0	0.552631578947368	42	0	4	2	1	3	1	0	1	4	0	4	8	1	1	2	4	9.1781	169.9815	4.60554831917378
CHEMBL486627	CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O	12.2987509448224	-0.444259259259259	12.2987509448224	0.09287037037037	0.654420726106246	272.3	256.172	272.104858992	104	0	0.193270672781199	-0.507154592711284	0.507154592711284	0.193270672781199	1.1	1.7	2.3	16.2631110658617	9.86059262727092	2.29869981282172	-2.16404382410298	2.35053843218988	-2.16992776742209	6.26098494190777	0.097637456064516	2.38048802350584	646.685873026554	14.8614428406363	11.4345384110592	11.4345384110592	9.41359135792093	6.39397257332836	6.39397257332836	5.0369145949081	5.0369145949081	3.19805252078705	3.19805252078705	2.21851712452306	2.21851712452306	-2.36	25363.800149136	14.0576720882683	5.32783469918175	2.49693922694075	116.607298750045	10.2130547896814	11.4990236665678	11.5664898927299	0	0	0	9.58907436814364	0	0	0	11.6491246369032	44.8978718889904	5.57310453006927	11.126902983394	19.8021291578251	11.5664898927299	0	0	0	26.6891176452333	0	46.5578863941235	0	11.4990236665678	0	0	11.4990236665678	0	21.7795446824113	0	0	47.4050949967709	35.4309834107295	0	0	0	74.6	11.5664898927299	19.8021291578251	0	22.6259266499618	18.4147477759213	5.57310453006927	18.2087542437571	0	19.9234945062151	0	0	0	0	24.2951744771983	19.4582601080811	1.2987416015789	-1.39345484798858	2.43029885256572	4.32488410178886	3.91942904010905	0	0.25	20	2	4	1	0	1	1	0	1	4	2	4	3	0	0	0	2	3.1496	75.1806	5.36754270781528
CHEMBL2071241	CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=C(NCCc2c[nH]c3ccccc23)C1=O	13.1230734373384	-0.464575546140301	13.1230734373384	0.198548730710527	0.429199550292582	406.526	376.286	406.22564282	158	0	0.225152682558839	-0.503819624088362	0.503819624088362	0.225152682558839	1.2	1.93333333333333	2.66666666666667	16.2741921617004	9.83546257483003	2.34410129873719	-2.23598376737445	2.29432770724485	-2.33494838274666	6.23489180227073	-0.118585871953417	1.71622440558523	1065.00416025843	21.8361343353244	18.1335891855013	18.1335891855013	14.3074382080383	10.4648595270866	10.4648595270866	8.21667649641058	8.21667649641058	5.67357555201044	5.67357555201044	3.92296343230355	3.92296343230355	-3.08	5205339.02951763	21.6246194108228	9.15985344676884	4.40089093494142	177.118743902798	15.4072945197942	0	5.75916487165618	11.5664898927299	0	0	9.58907436814364	0	0	0	36.7719630419786	57.5814010741699	29.217629439676	11.2701438431251	14.6956017629844	22.4694148248109	0	10.3007671249535	5.91790604616139	46.9574136675405	6.54475640591258	70.2773012189102	0	0	5.31678860400633	0	0	0	28.2017522144304	16.0098959910697	5.91790604616139	46.1000435363115	64.7138497272132	0	10.9029249320811	0	82.19	11.5424098180211	14.6956017629844	0	22.8473600526649	25.0834389648204	22.8871980467041	5.57310453006927	6.92373719969062	45.1671563760698	22.443154300249	0	0	0	28.9431532206652	14.7240056102998	4.24476553997306	-1.33200827309548	8.07614158924153	6.28872314874736	8.05521916416855	0	0.36	30	3	5	1	0	1	1	1	2	4	3	5	8	0	0	0	3	4.9204	120.2032	4.63078414258986
CHEMBL2071234	CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=CC1=O	11.8372568657093	-0.431792433022592	11.8372568657093	0.109814814814815	0.613276253977325	248.322	228.162	248.1412445	98	0	0.223084853127041	-0.503821506005376	0.503821506005376	0.223084853127041	1.38888888888889	2	2.55555555555556	16.2740488764512	9.85559060813121	2.28540851634158	-2.17999271549675	2.26136887427214	-2.21648264968282	6.21046666938789	-0.117714876253498	2.84735397653924	460.130386029753	13.8698790090736	11.4099745463697	11.4099745463697	8.3411117128495	6.18040247671045	6.18040247671045	5.04287937077927	5.04287937077927	3.08647683332027	3.08647683332027	2.00830019969588	2.00830019969588	-1.64	6625.60441518467	14.4211246943765	5.80436104334772	3.18680069467515	107.891078331584	5.10652739484071	0	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	18.5728618365938	45.6067809979192	11.1462090601385	0	14.6956017629844	11.5664898927299	0	0	5.91790604616139	40.5365920446145	0	34.6305186755317	0	0	0	0	0	0	16.6730172875706	9.58907436814364	5.91790604616139	40.5365920446145	34.6305186755317	0	0	0	54.37	5.78324494636494	14.6956017629844	0	23.0334203942518	5.57310453006927	12.841643245852	11.6491246369032	6.92373719969062	20.7712115990719	6.07602010683388	0	0	0	23.4644889035861	9.81023604812295	1.78490137104224	-1.15364428487444	0	4.98615622637944	7.44119506907701	0	0.466666666666667	18	1	3	1	0	1	0	0	0	3	1	3	4	0	0	0	1	3.2791	71.2548	5.18708664335714
CHEMBL2001361	CC(C)=CCC[C@@H](C)C1=CC(=O)C(C)=C(O)C1=O	11.8759605694129	-0.405740740740741	11.8759605694129	0.021018518518519	0.613276253977325	248.322	228.162	248.1412445	98	0	0.223616356886783	-0.503835718100461	0.503835718100461	0.223616356886783	1.38888888888889	2	2.55555555555556	16.2739873925713	9.85797291918623	2.27858471351635	-2.17730454704315	2.25392597314858	-2.21375775815823	6.21057322085538	-0.117812638441064	2.78652946415428	460.130386029753	13.8698790090736	11.4099745463697	11.4099745463697	8.3411117128495	6.18040247671045	6.18040247671045	5.02653333555372	5.02653333555372	3.17184866670952	3.17184866670952	1.88230802179751	1.88230802179751	-1.64	6976.75060116464	14.4211246943765	5.80436104334772	3.18680069467515	107.891078331584	5.10652739484071	0	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	18.5728618365938	45.6067809979192	11.1462090601385	0	14.6956017629844	11.5664898927299	0	0	5.91790604616139	40.5365920446145	0	34.6305186755317	0	0	0	0	0	0	16.6730172875706	9.58907436814364	5.91790604616139	40.5365920446145	34.6305186755317	0	0	0	54.37	11.5424098180211	14.6956017629844	0	17.2742555225956	5.57310453006927	12.841643245852	18.5728618365938	0	20.7712115990719	6.07602010683388	0	0	0	23.4644889035861	9.60607541782145	1.79751737423364	-1.09089968086	0	5.13078443877551	7.4253668797766	0	0.466666666666667	18	1	3	1	0	1	0	0	0	3	1	3	4	0	0	0	1	3.2791	71.2548	5.48148606012211
CHEMBL3347470	CC(C)=CCC[C@H](C)c1ccc(C)c(CNCC2CCNCC2)c1O	10.8201269211388	0.37441561391417	10.8201269211388	0.37441561391417	0.602016815360308	344.543	308.255	344.282763772	140	0	0.123288523443878	-0.507311260694012	0.507311260694012	0.123288523443878	1.32	2.04	2.72	16.2562245600929	9.90991476216351	2.16333680383481	-2.23317822937209	2.33418381754028	-2.33086527865498	5.46232353485326	0.354489310360294	1.96058204260243	569.63510608078	18.2338400397525	16.4908191909405	16.4908191909405	11.9860710029924	9.84799934393787	9.84799934393787	7.88299679223471	7.88299679223471	5.42488043025654	5.42488043025654	3.64073690191093	3.64073690191093	-1.32	351818.288834798	19.9975820683025	9.98153905157988	6.16028481887357	153.469000883541	15.7401046028534	5.74951183328391	0	0	0	0	0	0	0	0	30.705595973517	89.0514823842304	12.1082078976096	0	5.10652739484071	0	0	10.6335772080127	5.91790604616139	65.8408977425405	19.6342692177377	40.4722132489174	0	5.74951183328391	10.6335772080127	0	5.74951183328391	0	24.7407966125784	6.54475640591258	12.841643245852	69.0627586120283	23.7818587738264	0	0	0	44.29	0	5.10652739484071	0	0	11.6674178794453	56.0654778990577	23.9781992676183	0	0	56.5372802505323	0	0	0	0	17.8128995759379	4.69963908591978	1.63588483292925	4.2660324826288	6.92251527241829	12.663028750166	0	0.636363636363636	25	3	3	0	1	1	1	0	1	3	3	3	8	0	1	1	2	4.63972	107.2242	5.16241156176449
CHEMBL3347392	CC(C)=CCC[C@H](C)c1ccc(C)c2c1OCN(CC1CCNCC1)C2	6.3330435090703	0.537887836136393	6.3330435090703	0.537887836136393	0.726291892794245	356.554	320.266	356.282763772	144	0	0.141904222455031	-0.477485785907861	0.477485785907861	0.141904222455031	1.30769230769231	2.07692307692308	2.80769230769231	16.4943134643691	9.90227363164195	2.2557883445155	-2.35059926119541	2.37512701648449	-2.39430236809702	5.48103579379954	0.07265165364027	1.68291066181841	627.340143368724	18.5182970901287	17.1061742625909	17.1061742625909	12.5417138956582	10.3587683428786	10.3587683428786	8.51755877345249	8.51755877345249	5.95666383322882	5.95666383322882	4.24866356015794	4.24866356015794	-1.32	798979.047285611	19.4418192403049	9.05334654157683	4.89215165112575	159.357394808315	10.0536515578064	12.4803285807834	0	0	0	0	4.89990973085048	0	0	0	30.705595973517	82.5067259783178	18.6529643035221	0	4.73686295380005	0	0	10.2166983348568	5.91790604616139	65.8408977425405	26.3650859652372	40.4722132489174	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	31.2649956960877	6.54475640591258	12.841643245852	69.0627586120283	23.7818587738264	0	0	0	24.5	0	0	0	0	5.91790604616139	25.6143008224995	66.9097049249599	0	0	56.1204013773764	4.73686295380005	6.3330435090703	0	2.50292398904006	3.46641830788734	5.59187031019962	2.5278358911303	4.59006026040658	7.26699593505371	14.2208517972121	0	0.652173913043478	26	1	3	0	2	2	1	0	1	3	1	3	6	0	1	1	3	4.99642	109.7577	4.78251605578609
CHEMBL1800811	CC(C)=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	12.8025098156547	-0.573658824640967	12.8025098156547	0.072583815678603	0.71388730849171	338.359	320.215	338.115423676	128	0	0.201472698078195	-0.507148599186042	0.507148599186042	0.201472698078195	0.96	1.56	2.2	16.4769863544695	9.81990210602423	2.34593356589062	-2.20329675888695	2.38796935974651	-2.212887838356	6.29955408059735	0.097350426643317	2.10583100583717	933.588078880195	18.3006004293917	14.2130301895262	14.2130301895262	11.7906014556327	7.85458566760775	7.85458566760775	6.32229416223917	6.32229416223917	4.03788535097157	4.03788535097157	2.86169290381034	2.86169290381034	-3.08	323913.220137168	16.7664670417557	6.08999538693952	2.88819927320029	144.737656989007	14.9499177434815	23.8554174643646	5.78324494636494	5.78324494636494	0	0	9.58907436814364	0	0	0	5.57310453006927	50.6097844029876	17.1932700518556	11.126902983394	24.5389921116251	11.5664898927299	0	0	0	20.7712115990719	6.60688196451292	63.7318503692346	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	28.3864266469242	0	6.92373719969062	51.2538062260099	35.9145929107496	0	0	0	83.83	11.5664898927299	19.8021291578251	0	33.7528296333558	17.9198452894938	5.57310453006927	18.1991012053848	12.9901042681522	19.9234945062151	0	4.73686295380005	5.53344277525825	0	25.5011045413855	20.3335661107017	1.78029980845006	-1.29796540375409	5.74053075396825	1.86127862100355	5.88107612632015	0	0.2	25	2	5	1	0	1	2	0	2	5	2	5	3	0	0	0	3	3.52662	92.7416	5.22184874961636
CHEMBL450771	CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1	12.1563531346499	-0.247961545729403	12.1563531346499	0.081100298143949	0.480468137065861	308.377	288.217	308.1412445	118	0	0.18907488215324	-0.50704109574772	0.50704109574772	0.18907488215324	1.1304347826087	1.8695652173913	2.52173913043478	16.4768845078583	10.0784487841948	2.09000572337494	-2.06258888583941	2.24271372692939	-1.97602657042502	6.08179692471368	0.104047247475827	2.06306722418674	723.806935238159	16.6564897705629	13.3216699187001	13.3216699187001	11.0585506480638	7.42685472462583	7.42685472462583	5.37970172768677	5.37970172768677	3.2029683417214	3.2029683417214	1.93999849797302	1.93999849797302	-2.81	143374.76543958	16.5586282073182	7.99006332139598	5.14768807983398	136.098129258112	9.84339034864076	18.1059056310807	5.78324494636494	0	0	0	4.79453718407182	0	0	0	41.9809599792112	43.6957002416692	6.06636706846161	5.563451491697	14.6379275327126	11.8592650531988	0	0	0	13.8474743993812	6.60688196451292	77.3829842748239	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.4966543057186	0	0	29.7689145668471	66.2560812914299	0	6.07602010683388	0	46.53	0	9.90106457891253	0	17.0962082713458	12.3563937977968	11.1365560217663	12.1423871752955	18.2087542437571	50.2553298485232	0	4.73686295380005	5.49597423268103	0	12.1563531346499	10.0173442617788	2.34799096042769	0.202039050315566	14.2523954363307	5.11886092683171	4.40904199698461	0	0.15	23	1	3	0	0	0	2	0	2	3	1	3	6	0	0	0	2	4.63330000000001	92.8393	4.14874165128092
CHEMBL1088797	CC(C)=CCOc1ccc(C2CC2C(=O)NNc2nncc3ccccc23)cc1	12.5176095264471	-0.039001589323109	12.5176095264471	0.03368619824473	0.468085607590788	388.471	364.279	388.189926008	148	0	0.24160109536157	-0.489536942683255	0.489536942683255	0.24160109536157	1.17241379310345	1.96551724137931	2.75862068965517	16.476418758152	10.0950330183486	2.4353940385212	-2.0931065577097	2.47317725976679	-2.31248699109755	5.91815798793306	-0.121429856994474	1.31639762025966	1036.93700729143	20.2169677028779	16.5533405645762	16.5533405645762	14.1141935407296	9.74022532989554	9.74022532989554	7.50488016232021	7.50488016232021	5.0516114889252	5.0516114889252	3.30270836270792	3.30270836270792	-3.41	8168443.91883543	18.9303669566513	8.30570128969224	4.53716579092349	169.511883948452	4.73686295380005	12.3563937977968	5.81786277783503	5.90717972935151	0	0	15.6461199782926	0	5.09868180830104	5.09868180830104	41.9713069408389	49.9584078039227	16.690354475091	6.19684357161308	9.53140013787187	22.4974909361161	0	15.6231550137125	5.91790604616139	26.1862020684686	12.0326733616233	71.9403562479061	0	5.74951183328391	15.5884457480208	5.81786277783503	5.74951183328391	0	22.7114253104665	4.79453718407182	5.91790604616139	31.7496535601656	66.3769047562091	0	10.7724484289296	0	76.14	0	4.79453718407182	0	17.7429918216743	12.4247447423479	28.5062333768365	5.57310453006927	6.19684357161308	68.454431053908	21.0489464108228	4.73686295380005	5.69041434954782	0	12.5176095264471	9.94411608213611	8.09355963892116	1.55032089695541	15.7880296132295	4.58484742666583	4.66443579943037	0	0.260869565217391	29	2	6	1	0	1	2	1	3	5	2	6	7	1	0	1	4	4.2216	113.5194	4.09151498112135
CHEMBL1088980	CC(C)=CCOc1ccc(C2CC2c2nnc3c4ccccc4cnn23)cc1	5.75674062151096	0.362134192149975	5.75674062151096	0.362134192149975	0.469268102094882	370.456	348.28	370.179361324	140	0	0.185199894333648	-0.48953694268338	0.48953694268338	0.185199894333648	1.07142857142857	1.89285714285714	2.71428571428571	16.4764037882084	10.0939156570263	2.42761854925018	-2.05374956022149	2.5366871392609	-1.98276235842104	5.92347506969225	0.361640120045309	1.35717452606346	1172.38511777081	19.087211190881	16.0395194651123	16.0395194651123	13.7035099382067	9.65692157791354	9.65692157791354	7.63563168083123	7.63563168083123	5.35070981189619	5.35070981189619	3.70255545081972	3.70255545081972	-3.21	6068033.5850788	16.9270813381832	6.74836430256276	3.02692512912661	163.221821291124	4.73686295380005	12.3563937977968	11.4715817187677	0	0	0	0	0	9.61407970191666	10.1973636166021	41.9713069408389	49.9584078039227	16.690354475091	6.19684357161308	4.73686295380005	16.4196256496973	0	19.8114433185187	0	32.10410811463	6.60688196451292	77.764760745906	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	26.4183252830317	0	0	43.491964104327	66.3769047562091	0	16.4196256496973	0	52.31	0	0	0	0	18.4426940568357	34.4143636039072	11.1365560217663	0	22.8449756021519	71.6177423418879	4.73686295380005	7.66338414002947	0	0	15.6642639394608	3.41503503553605	2.68311032614736	16.5954679334217	5.0519718213428	4.76010013739513	0	0.260869565217391	28	0	5	1	0	1	2	2	4	5	0	5	5	1	0	1	5	4.8936	109.755	4.65757731917779
CHEMBL28457	CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	12.349167611489	-1.13310279667423	12.349167611489	0.07787037037037	0.584707483465001	288.299	272.171	288.099773612	110	0	0.195879252912383	-0.50715459259355	0.50715459259355	0.195879252912383	1.14285714285714	1.71428571428571	2.28571428571429	16.2708339582272	9.84876913794461	2.32966426229456	-2.19610415909564	2.35199775318044	-2.24706207103922	6.26472814421908	0.094291881237717	2.45935861712151	678.152905802869	15.7316863286394	11.7519954945623	11.7519954945623	9.8242749604439	6.49554149754092	6.49554149754092	5.17984289008488	5.17984289008488	3.29195833729773	3.29195833729773	2.20505900266359	2.20505900266359	-2.4	38676.760130173	14.9977509371095	5.53535427319211	2.73131313131313	121.401532502241	15.3195821845221	11.4990236665678	11.5664898927299	0	0	0	9.58907436814364	0	0	0	11.6491246369032	38.4770502660644	5.57310453006927	17.2308693711423	24.9086565526658	11.5664898927299	0	0	0	26.3722624100556	0	46.5578863941235	0	11.4990236665678	0	0	11.4990236665678	0	32.9900384650003	0	0	40.9842733738449	35.4309834107295	0	0	0	94.83	17.6704562804782	24.9086565526658	0	34.6198528029571	0	23.7818587738264	0	6.07602010683388	13.8474743993812	0	0	0	0	24.3800355883094	29.5330257921325	0.419389749727053	-2.00619577769379	2.29419718967834	1.83567397329302	3.71054015122017	0	0.25	21	3	5	1	0	1	1	0	1	5	3	5	3	0	0	0	2	2.1204	76.5704	5.48811663902113
CHEMBL513640	CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	12.9061466994205	-0.991343537414967	12.9061466994205	0.04036470143613	0.355148045017265	370.401	348.225	370.141638424	142	0	0.330802255821439	-0.507154592542691	0.507154592542691	0.330802255821439	1.03703703703704	1.62962962962963	2.18518518518519	16.5431108789832	9.84712882690698	2.3504775455839	-2.22872457980194	2.35929326136117	-2.28429881235946	6.26596257668535	-0.140615704585341	2.49063099198817	893.492068813602	20.3006004293917	15.6986287491797	15.6986287491797	12.6119686606786	8.45864342784276	8.45864342784276	6.8112616166543	6.8112616166543	3.93559481938103	3.93559481938103	2.7136407699002	2.7136407699002	-3.15	558706.392726588	20.1654540927659	8.03367211678133	4.52563091635354	157.017473619394	14.9499177434815	17.6029900543161	11.5664898927299	0	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	17.2222291669724	45.9037030425196	18.0699462598292	11.126902983394	29.3335292956969	17.5357951806817	0	0	0	40.2197368094368	0	58.2070110310267	0	11.4990236665678	0	0	11.4990236665678	0	33.8528163581114	9.53140013787187	0	54.8317477732261	47.0801080476327	0	0	0	100.9	29.3892734017139	24.5966663418969	0	28.8703409696732	0	29.3549633038956	6.07602010683388	19.9234945062151	13.8474743993812	0	4.73686295380005	5.40971513605442	0	37.4331732909213	19.9454345827199	1.11384406101488	-2.72219845937559	2.28796341672063	3.34884610943143	7.18322186251299	0	0.285714285714286	27	2	6	1	0	1	1	0	1	6	2	6	5	0	0	0	2	3.6375	99.8746	5.95860731484178
CHEMBL1783943	CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12	12.5182793209877	-0.481699263038548	12.5182793209877	0.021568142689174	0.420562313544079	354.358	336.214	354.110338296	134	0	0.196590466986079	-0.507374129771961	0.507374129771961	0.196590466986079	0.961538461538462	1.69230769230769	2.34615384615385	16.3421216820157	10.0291642293209	2.17765707976872	-2.10423133562844	2.3653310177239	-2.0270452345031	5.89004815531991	0.403547141865055	2.31358258988676	1087.63220929318	19.0077072105783	14.2765593592519	14.2765593592519	12.2737647032271	7.9500108524395	7.9500108524395	6.26148918898786	6.26148918898786	4.03489107776765	4.03489107776765	2.67613756378278	2.67613756378278	-3.41	546462.057106151	17.4142372964607	6.47769781291416	3.08742104249125	148.448543329932	24.8432605164162	28.2285154415493	16.9278140584683	0	0	0	4.79453718407182	0	0	0	11.6491246369032	38.4673972276921	23.2596371203172	0	24.8432605164162	10.969244356107	0	0	0	20.2682960223073	0	57.7677390468806	0	34.3217462437071	5.42879039190054	0	22.9980473331356	0	20.4261095793628	6.42082162292601	0	19.4109258910782	51.1926481003364	0	22.2929432666785	0	111.13	5.42879039190054	25.2206467634346	0	39.7275391081171	17.54772460632	11.6394715985309	24.2654682738464	0	19.9234945062151	0	4.41715093705335	5.80663926681784	0	12.5182793209877	39.3728688378634	1.36450011651942	-1.05546709862141	6.33672728040558	2.1832949244385	3.80649068492239	0	0.15	26	4	6	0	0	0	2	1	3	6	4	6	3	0	0	0	3	3.7911	97.7142	4.73048705578208
CHEMBL1915459	CC(C)=CCc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	12.5182793209877	-0.481699263038548	12.5182793209877	0.021568142689174	0.420562313544078	354.358	336.214	354.110338296	134	0	0.19659044043896	-0.50737413301779	0.50737413301779	0.19659044043896	1	1.73076923076923	2.38461538461538	16.3416369972047	10.0298820837257	2.17401305566559	-2.09948431300934	2.36813184055219	-2.02178607761535	5.8769966244658	0.403549868102526	2.20832637294939	1087.63220929318	19.0077072105783	14.2765593592519	14.2765593592519	12.2737647032271	7.9500108524395	7.9500108524395	6.25998220057106	6.25998220057106	4.04892027020565	4.04892027020565	2.65652226311405	2.65652226311405	-3.41	548262.804102156	17.4142372964607	6.47769781291416	3.08742104249125	148.448543329932	24.8432605164162	28.2285154415493	16.9278140584683	0	0	0	4.79453718407182	0	0	0	11.6491246369032	38.4673972276921	23.2596371203172	0	24.8432605164162	10.969244356107	0	0	0	20.2682960223073	0	57.7677390468806	0	34.3217462437071	5.42879039190054	0	22.9980473331356	0	20.4261095793628	6.42082162292601	0	19.4109258910782	51.1926481003364	0	22.2929432666785	0	111.13	5.42879039190054	25.2206467634346	0	51.7118122227401	5.563451491697	5.57310453006927	30.331835342308	0	19.9234945062151	0	4.41715093705335	5.63763581821618	0	12.5182793209877	39.6467131396798	1.17326104043997	-1.00883776271499	6.47294371426767	2.10990279580831	3.78343526664872	0	0.15	26	4	6	0	0	0	2	1	3	6	4	6	3	0	0	0	3	3.7911	97.7142	4.83564714421556
CHEMBL469444	CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O	12.5114071554548	-0.408673994289075	12.5114071554548	0.006689814814814	0.825538609663498	324.376	304.216	324.13615912	124	0	0.170166808660917	-0.507966606547123	0.507966606547123	0.170166808660917	1.20833333333333	1.91666666666667	2.58333333333333	16.4926225297229	9.93674052283851	2.28421593198734	-2.25962924578527	2.38456900947887	-2.20158240952591	6.00083945446599	0.08491613452264	1.90885226631833	799.13371592296	17.2672202345721	13.7439394878177	13.7439394878177	11.4355607457755	7.91818552108841	7.91818552108841	6.28800419364275	6.28800419364275	4.11636246965246	4.11636246965246	2.75504542634453	2.75504542634453	-2.75	253707.112777562	16.1199271592092	6.39683787095743	3.2743863513039	140.576134888963	14.9499177434815	23.3525018876	5.78324494636494	0	0	0	4.79453718407182	0	0	0	23.7818587738264	49.5943002110861	6.06636706846161	11.984273114623	19.7444549275533	5.78324494636494	0	0	0	32.7930840329816	0	64.7376815227638	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	15.9962997360463	6.42082162292601	0	47.8571540692184	48.0473270476728	0	0	0	66.76	6.1039663877483	15.0075919737532	0	23.7030902358588	17.7337849479069	16.7000075134633	6.06636706846161	30.331835342308	19.9234945062151	0	4.73686295380005	5.91180248488284	0	12.5114071554548	19.5809973312178	3.20552482475237	0.697963714743117	9.8546033997468	2.42030180258223	3.98406595328673	0	0.25	24	2	4	0	1	1	2	0	2	4	2	4	3	0	0	0	3	4.313	91.6651	4.59516628338006
CHEMBL4567162	CC(C)=CCc1cc2c3c(c1)N(C)C(=O)[C@]31O[C@]3(O)[C@@H](O)C(=O)N4C(C)(C)[C@H](C2)[C@H]1[C@@]43O	13.8207968526917	-2.59601004927912	13.8207968526917	0.354186717897036	0.57991308220437	440.496	412.272	440.194736616	170	0	0.263876537337269	-0.378128066403901	0.378128066403901	0.263876537337269	1.25	1.9375	2.59375	16.6910610962105	9.61471256758278	2.91303100331836	-2.41896639569235	2.73167882929432	-2.5931999522865	6.08727094880314	-0.309998401505913	1.65098200089199	1155.38870789485	23.1708439173948	18.8391280264022	18.8391280264022	14.829929130127	11.0808446918204	11.0808446918204	10.7772692226248	10.7772692226248	8.5672932524265	8.5672932524265	7.26235974457842	7.26235974457842	-2.26	15373285.5704746	20.3542387118521	5.44346655581995	1.77398788846842	185.620560405395	29.8562646000231	0	11.705017198732	5.72498559397025	17.6014706112736	0	9.58907436814364	0	0	0	17.7154917053648	63.6477681426315	18.1500487267575	11.605292320845	29.6455195064658	17.5017457333866	0	4.89990973085048	11.8358120923228	69.2926312422707	11.9475817135277	40.4722132489174	0	0	4.89990973085048	5.68738627468356	0	0	62.2365117434253	32.7686313787794	11.8358120923228	44.3853032738535	23.7818587738264	0	0	0	110.54	46.4883047025206	24.9086565526658	0	5.91790604616139	24.0924810122326	11.126902983394	15.3729239917702	7.04767198267719	33.7613158672241	12.1423871752955	4.73686295380005	6.08267460842362	0	29.509010724272	34.0900148257606	-0.272088268273332	-5.02299995017776	4.0214310909549	1.38544069142171	7.71076971047292	1.66241323381204	0.583333333333333	32	3	8	1	4	5	1	0	1	6	3	8	2	0	3	3	6	0.5582	113.2654	5.92081875395238
CHEMBL1165495	CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C	12.3482078202945	-0.423854140421601	12.3482078202945	0.029495136789284	0.500562922286791	474.726	424.326	474.37091008	194	0	0.134934747109799	-0.392785134808288	0.392785134808288	0.134934747109799	0.882352941176471	1.52941176470588	2.17647058823529	16.2781181090523	9.40716222623563	2.83870036874211	-2.64156105176867	2.88537375930995	-2.61934032426209	5.7970411394775	-0.205183045305747	1.46126060827278	850.743393769643	25.0601134533856	22.7326522611597	22.7326522611597	15.6876828127045	14.2576494518103	14.2576494518103	14.9017258298564	14.9017258298564	13.2891264405441	13.2891264405441	11.3329349408893	11.3329349408893	-0.45	30684633.4704585	25.2101034395329	7.54057264093474	2.85536700831838	206.837639934317	15.3195821845221	5.78324494636494	0	0	0	0	4.79453718407182	0	0	0	48.4661603978344	96.6981590456408	17.7537181384842	18.3118991632449	20.1141193685939	5.78324494636494	0	0	56.6644825777909	124.565454167413	0	0	0	0	0	0	0	0	39.414726294132	4.79453718407182	56.6644825777909	106.253555004168	0	0	0	0	77.76	12.2079327754966	20.1141193685939	0	50.9326368732164	24.0398786616137	44.9457513604821	6.42082162292601	0	13.8474743993812	34.6186859984531	0	0	0	12.3482078202945	34.3433280448563	-0.04963233098733	1.65588845187729	0	7.42692020846148	15.3586211388311	0	0.966666666666667	34	3	4	5	0	5	0	0	0	4	3	4	5	5	0	5	5	5.36940000000001	133.9134	4.83000011397362
CHEMBL806	CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	12.6675618858655	-4.86014715608466	12.6675618858655	0.128125	0.680178358102734	276.214	265.126	276.072176872	104	0	0.422575227352307	-0.325850487752534	0.422575227352307	0.325850487752534	1.36842105263158	1.94736842105263	2.36842105263158	19.4131841880007	10.113472013055	2.3805405755592	-2.11193421440235	2.37070786478978	-2.18237638276741	5.91855194127581	-0.387589844395562	3.19481974022857	512.397141288674	14.7925287398839	10.1152529626777	10.1152529626777	8.62491622332612	5.29123556885251	5.29123556885251	4.13074841015107	4.13074841015107	2.29056509280704	2.29056509280704	1.28665275886503	1.28665275886503	-2.12	8776.55306046556	14.9392417061611	5.24961938228753	3.66804835751721	106.11707990641	5.31678860400633	5.563451491697	0	5.90717972935151	5.68738627468356	6.17629851744348	14.9088554528374	0	13.1712451430245	0	13.8474743993812	12.1327341369232	17.6716593893066	4.92331104881767	22.8890933759139	17.2819522787186	0	0	5.91790604616139	20.0237729168247	5.31678860400633	33.8768709658474	0	0	5.31678860400633	24.5460176923916	0	0	10.8304907781692	10.9708357015153	16.032224314927	19.4109258910782	18.1991012053848	0	0	0	72.24	34.1755331081546	28.0801005958619	0	5.68738627468356	6.06636706846161	12.1327341369232	0	13.8474743993812	0	5.31678860400633	0	38.0026856575964	0	20.7799276685983	12.7868258167465	-2.56414162887377	-0.882864596455866	2.338125	-4.86014715608466	3.14958923847317	0	0.363636363636364	19	1	5	0	0	0	1	0	1	3	1	8	3	0	0	0	1	3.2081	61.5661	4.17172688794793
CHEMBL1230607	CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C	13.1539032889709	-0.440683342781557	13.1539032889709	0.034999666405691	0.862239337443138	361.49	330.242	361.247775232	144	0	0.226345519407899	-0.327178986376774	0.327178986376774	0.226345519407899	1.30769230769231	1.96153846153846	2.57692307692308	16.1555419389574	9.928623439204	2.45118096430274	-2.36683841324643	2.41545514812591	-2.46035806834095	5.90891275067469	-0.142253305873298	1.74879314963228	686.101642127618	19.0601134533856	16.5554785929261	16.5554785929261	12.1964144340374	9.57379970056645	9.57379970056645	8.6328636464485	8.6328636464485	5.65525594355567	5.65525594355567	4.00248195587382	4.00248195587382	-1.89	635137.151480669	18.8878862107271	7.02218241086078	3.49311276947079	155.048650337252	15.1166080657073	0	5.81786277783503	11.814359458703	0	0	14.6877561764447	0	5.09868180830104	0	13.8474743993812	52.744208485897	17.9021791607844	17.7776096531444	9.58907436814364	17.632222236538	0	19.997183078303	11.8358120923228	59.0410953258365	25.4539733985087	11.2573794865455	0	0	5.31678860400633	5.81786277783503	0	0	51.9487273315084	21.6727560264396	11.8358120923228	58.214793154086	0	0	0	0	81.33	5.53892525238334	9.58907436814364	0	17.7322655048644	24.701346852835	37.1885355442226	0	0	32.594858529613	27.4617339341361	0	0	0	29.4991435651998	10.268820699002	1.42691670340976	1.1241875167711	0	2.27918806414224	10.5514599325471	2.10028351892798	0.736842105263158	26	2	7	0	2	2	0	1	1	4	2	7	4	0	1	1	3	2.3134	100.4694	6.22112552799726
CHEMBL2431351	CC(C)CCC(=O)c1c(O)cc(CC(=O)c2ccccc2)cc1O	12.2027263877697	-0.292003792130054	12.2027263877697	0.047220122616948	0.749845518983202	326.392	304.216	326.151809184	126	0	0.169850612006882	-0.507040592777823	0.507040592777823	0.169850612006882	0.958333333333333	1.54166666666667	2.08333333333333	16.2695105070373	9.96282617765684	2.18598858405051	-2.10144857439287	2.30912819195571	-2.05650648689428	6.016180817592	0.096836133230941	2.17144766507891	709.554110266155	17.6898699653825	13.9510462690043	13.9510462690043	11.3799178531097	8.04445502748897	8.04445502748897	6.33074766803056	6.33074766803056	3.84454405373726	3.84454405373726	2.5124612458802	2.5124612458802	-2.62	186271.125985125	17.7294758261917	7.7733074737962	4.44462214746748	141.319545945213	10.2130547896814	17.0624751582648	11.5664898927299	0	0	0	9.58907436814364	0	0	0	44.1793097416893	30.0349132977076	18.405094737549	0	19.8021291578251	11.5664898927299	0	0	5.91790604616139	33.1099392681593	0	59.1549239543223	0	11.4990236665678	0	0	11.4990236665678	0	21.7795446824113	6.42082162292601	5.91790604616139	52.9685464884679	42.4645694792313	0	0	0	74.6	0	19.8021291578251	0	41.4706082968467	23.4656306524814	0	12.1327341369232	24.2654682738464	19.9138414678429	0	0	0	0	24.3615613870791	20.1983207357017	0.971656149986778	-0.603556802859339	11.5628846999684	0.998645814184407	4.01048801593895	0	0.3	24	2	4	0	0	0	2	0	2	4	2	4	7	0	0	0	2	4.1421	92.6506	5.16749108729376
CHEMBL1689489	CC(C)CCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	12.0365208753254	-0.066438019652305	12.0365208753254	0.066438019652305	0.367434074555879	278.312	260.168	278.137890436	108	0	0.462344417033194	-0.739362424612265	0.739362424612265	0.462344417033194	1.25	1.95	2.65	16.5073461292789	10.148394630554	2.18499999865852	-2.09891328393424	2.05100676991928	-2.43973002242772	5.66826166036162	-0.671781345373722	2.05191583099219	589.08313122009	14.5351694270032	11.5744573473992	11.5744573473992	9.59222415287502	6.53077832048567	6.53077832048567	4.89152000612543	4.89152000612543	2.85641461076118	2.85641461076118	1.70620795899391	1.70620795899391	-2.15	32750.1509039623	14.2631458041638	6.33486469701335	3.23900356539688	116.51001273851	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	25.9802085363045	18.405094737549	10.9114779977217	6.60688196451292	14.3123815249663	16.981740716219	0	5.09868180830104	5.91790604616139	20.2682960223073	18.6544873160187	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	18.4363805203134	4.73686295380005	16.332412095716	20.2682960223073	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	22.1003065818406	6.42082162292601	0	24.2654682738464	0	24.2629448116886	4.73686295380005	5.93349253590325	0	0.430737775048291	30.108982916501	0.4962560736722	0.491004893208176	6.4960859444788	0.936269291858668	4.94050390266299	0	0.461538461538462	20	1	7	0	0	0	1	1	2	5	1	7	6	0	0	0	2	0.9337	73.5597	5.04001351621984
CHEMBL1822040	CC(C)CCc1c(OCCCCC(=O)NO)ccc(CCC(=O)NO)c1O	11.2243610739829	-0.508913752293081	11.2243610739829	0.070243661210923	0.214591717456754	382.457	352.217	382.21038668	152	0	0.243165954264942	-0.507240138720581	0.507240138720581	0.243165954264942	1.03703703703704	1.7037037037037	2.33333333333333	16.4795579730266	9.96842865027212	2.15228378288774	-2.16471786052032	2.3381332029998	-2.18418390548568	5.74749315738901	-0.129434829079048	2.77084671988751	618.462592974778	20.2338400397525	15.9552907149527	15.9552907149527	12.8834478129599	9.20971395727971	9.20971395727971	6.85803264621174	6.85803264621174	4.2215629491255	4.2215629491255	2.60763744616628	2.60763744616628	-2.32	641892.300472023	22.7205186385737	12.1366115702479	8.27259188787105	159.002742659007	9.84339034864076	11.4990236665678	0	11.814359458703	0	0	20.0035804176982	10.9601931962424	0	0	19.9138414678429	49.65183272095	18.405094737549	6.60688196451292	29.846970766339	11.814359458703	0	10.9601931962424	5.91790604616139	58.7932257598633	6.60688196451292	23.2596371203172	0	11.4990236665678	15.6970561500425	0	11.4990236665678	0	33.9422748676112	22.4307176139957	5.91790604616139	57.0784854974053	12.1327341369232	0	0	0	128.12	11.814359458703	14.6956017629844	0	18.5911550791359	55.0844893190563	6.42082162292601	0	23.0929273331656	0	13.8474743993812	15.1513690033546	5.79399880322499	0	22.2066761009933	27.6791269692179	4.51033514693336	0.234855185007568	3.49543339865535	3.33202332182172	4.58088440747913	0	0.578947368421053	27	5	8	0	0	0	1	0	1	6	5	8	12	0	0	0	1	2.4733	98.7912	4.84133601918601
CHEMBL1822044	CC(C)CCc1c(OCCCCC(=O)NO)ccc2ccc(=O)oc12	11.6108649119077	-0.398052983539095	11.6108649119077	0.256609161775107	0.313884028615017	347.411	322.211	347.1732729	136	0	0.33570234242248	-0.493165507474689	0.493165507474689	0.33570234242248	1.24	2	2.72	16.4791233650228	9.99712566362136	2.12550877234384	-2.13911139950179	2.29297943182494	-2.1762389467659	5.81654015069413	-0.128828986515116	2.12373629931062	765.988770292586	18.2338400397525	14.7095987904228	14.7095987904228	12.0072390530475	8.62432547358003	8.62432547358003	6.48810465272235	6.48810465272235	4.00173159658953	4.00173159658953	2.6026926968476	2.6026926968476	-2.34	349020.153126181	18.9909779498088	9.22353214368234	5.6014669760837	146.302029484084	9.1540138908534	11.3325319749261	0	5.90717972935151	0	5.62558631907799	10.0017902088491	10.274633782193	0	0	13.8474743993812	49.8002937432503	23.4368643975494	6.60688196451292	19.1558040997025	16.8764240854585	0	5.4800965981212	5.91790604616139	45.9515825140113	6.60688196451292	40.2490432686932	0	5.74951183328391	15.8425458709992	0	5.74951183328391	0	17.7213147186417	11.2153588069978	5.91790604616139	45.0942123827823	33.4771563949716	0	10.969244356107	0	88.77	5.90717972935151	9.58907436814364	0	12.046407942004	36.6989632314525	23.7913189520138	6.06636706846161	11.5464636665828	12.1327341369232	13.8474743993812	14.3612669156307	11.2995907168729	0	22.5933301965224	9.3457005236226	2.74582243855842	0.842358261753519	6.96103767386023	3.29744442292783	4.74804909921543	0	0.473684210526316	25	2	6	0	0	0	1	1	2	5	2	6	9	0	0	0	2	3.4361	94.9182000000001	5.71219827006977
CHEMBL1822041	CC(C)CCc1c(OCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O	11.2460472004351	-0.501540205446663	11.2460472004351	0.07867233215333	0.198111686741254	396.484	364.228	396.226036744	158	0	0.243165954264942	-0.507240138720581	0.507240138720581	0.243165954264942	1	1.67857142857143	2.32142857142857	16.4794162873292	9.96840239555812	2.15195671379483	-2.16504806656116	2.33833511309238	-2.1838058804137	5.74742915223166	-0.12943150129123	2.69963815800359	633.36708078712	20.940946820939	16.6623974961393	16.6623974961393	13.3834478129599	9.70971395727971	9.70971395727971	7.21158603680501	7.21158603680501	4.4715629491255	4.4715629491255	2.78441414146292	2.78441414146292	-2.32	1049980.38460157	23.7189408099689	12.9581933485046	8.57918455109741	165.367684773404	9.84339034864076	11.4990236665678	0	11.814359458703	0	0	20.0035804176982	10.9601931962424	0	0	19.9138414678429	56.0726543438761	18.405094737549	6.60688196451292	29.846970766339	11.814359458703	0	10.9601931962424	5.91790604616139	65.2140473827894	6.60688196451292	23.2596371203172	0	11.4990236665678	15.6970561500425	0	11.4990236665678	0	33.9422748676112	22.4307176139957	5.91790604616139	63.4993071203313	12.1327341369232	0	0	0	128.12	11.814359458703	14.6956017629844	0	18.5911550791359	43.1002162044332	24.825916360475	0	23.0929273331656	0	13.8474743993812	15.1513690033546	5.85619960947342	0	22.2085573154248	27.7221920148815	4.5747808452681	0.337480650430167	3.5422126494971	4.41907540743483	4.67283484092338	0	0.6	28	5	8	0	0	0	1	0	1	6	5	8	13	0	0	0	1	2.8634	103.4082	5.59859945921846
CHEMBL1822045	CC(C)CCc1c(OCCCCCC(=O)NO)ccc2ccc(=O)oc12	11.6392548730861	-0.369029642174692	11.6392548730861	0.302847066487038	0.290543903055514	361.438	334.222	361.188922964	142	0	0.33570234242248	-0.49316573465034	0.49316573465034	0.33570234242248	1.19230769230769	1.96153846153846	2.69230769230769	16.4789880321752	9.99708257663357	2.12497425069418	-2.13962137183824	2.2932927390329	-2.17323968696355	5.81649272217158	-0.128823955910732	2.03999991360893	781.355469487583	18.9409468209391	15.4167055716094	15.4167055716094	12.5072390530475	9.12432547358003	9.12432547358003	6.84165804331562	6.84165804331562	4.25173159658953	4.25173159658953	2.77946939214423	2.77946939214423	-2.34	571605.001698802	19.9778343065036	9.96654080772074	5.87778460331883	152.66697159848	9.1540138908534	11.3325319749261	0	5.90717972935151	0	5.62558631907799	10.0017902088491	10.274633782193	0	0	13.8474743993812	56.2211153661763	23.4368643975494	6.60688196451292	19.1558040997025	16.8764240854585	0	5.4800965981212	5.91790604616139	52.3724041369373	6.60688196451292	40.2490432686932	0	5.74951183328391	15.8425458709992	0	5.74951183328391	0	17.7213147186417	11.2153588069978	5.91790604616139	51.5150340057083	33.4771563949716	0	10.969244356107	0	88.77	0	9.58907436814364	0	11.5327660484295	30.9494513981686	42.3824740311497	6.06636706846161	11.5464636665828	12.1327341369232	13.8474743993812	14.3612669156307	11.384477962556	0	22.6004326479854	9.35103274724334	2.81419550390292	0.915056314866678	7.03066302521042	4.39747559890889	4.83999953265968	0	0.5	26	2	6	0	0	0	1	1	2	5	2	6	10	0	0	0	2	3.8262	99.5352000000001	6.13076828026902
CHEMBL1822042	CC(C)CCc1c(OCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O	11.2652402959058	-0.495438149223847	11.2652402959058	0.085504436728395	0.181918128261368	410.511	376.239	410.241686808	164	0	0.243165954264942	-0.507240138720581	0.507240138720581	0.243165954264942	0.96551724137931	1.62068965517241	2.27586206896552	16.4793858345707	9.96838570682201	2.15183568545277	-2.16520201523306	2.33848261185254	-2.18370795929596	5.74741240147269	-0.129427464877471	2.63118095523702	648.303643662385	21.6480536021256	17.3695042773258	17.3695042773258	13.8834478129599	10.2097139572797	10.2097139572797	7.56513942739829	7.56513942739829	4.7215629491255	4.7215629491255	2.96119083675956	2.96119083675956	-2.32	1715177.02346027	24.7174812593703	13.789266478975	9.62466195196393	171.732626887801	9.84339034864076	11.4990236665678	0	11.814359458703	0	0	20.0035804176982	10.9601931962424	0	0	32.7554847136949	49.65183272095	18.405094737549	6.60688196451292	29.846970766339	11.814359458703	0	10.9601931962424	5.91790604616139	71.6348690057154	6.60688196451292	23.2596371203172	0	11.4990236665678	15.6970561500425	0	11.4990236665678	0	33.9422748676112	22.4307176139957	5.91790604616139	69.9201287432573	12.1327341369232	0	0	0	128.12	5.90717972935151	14.6956017629844	0	18.0775131855614	49.5210378273592	31.246737983401	0	17.026560264704	6.06636706846161	13.8474743993812	15.1513690033546	5.90230930335097	0	22.2141633679162	27.7609687336687	4.62487023571627	0.414142037426522	3.57821985134443	5.60183632545425	4.73682347845598	0	0.619047619047619	29	5	8	0	0	0	1	0	1	6	5	8	14	0	0	0	1	3.2535	108.0252	5.32513885926219
CHEMBL1822046	CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2ccc(=O)oc12	11.6639545726159	-0.349663757542094	11.6639545726159	0.333744821918697	0.265671937010275	375.465	346.233	375.204573028	148	0	0.33570234242248	-0.493165736338822	0.493165736338822	0.33570234242248	1.14814814814815	1.88888888888889	2.62962962962963	16.4789588674239	9.99705170492751	2.12474338555188	-2.1398814663221	2.29352188659897	-2.17219951171363	5.81648231114225	-0.128816541515378	1.96389627289071	796.748815348638	19.6480536021256	16.1238123527959	16.1238123527959	13.0072390530475	9.62432547358003	9.62432547358003	7.19521143390889	7.19521143390889	4.50173159658953	4.50173159658953	2.95624608744087	2.95624608744087	-2.34	934667.054160949	20.9656942850599	10.7227536417617	6.71424054502577	159.031913712877	9.1540138908534	11.3325319749261	0	5.90717972935151	0	5.62558631907799	10.0017902088491	10.274633782193	0	0	26.6891176452333	49.8002937432503	23.4368643975494	6.60688196451292	19.1558040997025	16.8764240854585	0	5.4800965981212	5.91790604616139	58.7932257598633	6.60688196451292	40.2490432686932	0	5.74951183328391	15.8425458709992	0	5.74951183328391	0	17.7213147186417	11.2153588069978	5.91790604616139	57.9358556286343	33.4771563949716	0	10.969244356107	0	88.77	0	9.58907436814364	0	11.5327660484295	24.5286297752426	55.2241172770018	6.06636706846161	11.5464636665828	12.1327341369232	13.8474743993812	14.3612669156307	11.4493025574537	0	22.6106174984154	9.35655741264058	2.86660199860989	0.968074039632447	7.08536999213802	5.59282166425107	4.90398817019228	0	0.523809523809524	27	2	6	0	0	0	1	1	2	5	2	6	11	0	0	0	2	4.2163	104.1522	6.2839966563652
CHEMBL1822043	CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O	11.2823473961545	-0.490327066369318	11.2823473961545	0.091119490756542	0.166089892852465	424.538	388.25	424.257336872	170	0	0.243165954264942	-0.507240138720581	0.507240138720581	0.243165954264942	0.933333333333333	1.56666666666667	2.23333333333333	16.4793805731792	9.96837496382058	2.1518137782573	-2.16529015205718	2.33860094078185	-2.18368372881298	5.74741079590272	-0.129428144235519	2.56626228296409	663.272997406679	22.3551603833121	18.0766110585124	18.0766110585124	14.3834478129599	10.7097139572797	10.7097139572797	7.91869281799156	7.91869281799156	4.9715629491255	4.9715629491255	3.13796753205619	3.13796753205619	-2.32	2801664.70901039	25.7161271676301	14.6291026208977	9.93440824986993	178.097569002197	9.84339034864076	11.4990236665678	0	11.814359458703	0	0	20.0035804176982	10.9601931962424	0	0	39.1763063366209	49.65183272095	18.405094737549	6.60688196451292	29.846970766339	11.814359458703	0	10.9601931962424	5.91790604616139	78.0556906286414	6.60688196451292	23.2596371203172	0	11.4990236665678	15.6970561500425	0	11.4990236665678	0	33.9422748676112	22.4307176139957	5.91790604616139	76.3409503661834	12.1327341369232	0	0	0	128.12	5.90717972935151	14.6956017629844	0	18.0775131855614	43.1002162044332	44.0883812292531	0	17.026560264704	6.06636706846161	13.8474743993812	15.1513690033546	5.93775025537967	0	22.2220920749491	27.7960810573136	4.66484883992952	0.473255173714203	3.60661334549967	6.84904865101449	4.78364393553314	0	0.636363636363636	30	5	8	0	0	0	1	0	1	6	5	8	15	0	0	0	1	3.6436	112.6422	5.76195389687121
CHEMBL1822047	CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc2ccc(=O)oc12	11.6856406990681	-0.342290210695676	11.6856406990681	0.333133860409466	0.239521977989335	389.492	358.244	389.220223092	154	0	0.33570234242248	-0.493165736345037	0.493165736345037	0.33570234242248	1.10714285714286	1.82142857142857	2.57142857142857	16.47895348969	9.99702910278915	2.12466382648841	-2.14003763464081	2.29370356222894	-2.17185457831591	5.81648355288869	-0.12881806248501	1.89504058142147	812.169549892058	20.3551603833121	16.8309191339825	16.8309191339825	13.5072390530475	10.12432547358	10.12432547358	7.54876482450217	7.54876482450217	4.75173159658953	4.75173159658953	3.1330227827375	3.1330227827375	-2.34	1528212.27425542	21.9544472051997	11.491201392873	6.99996744327868	165.396855827274	9.1540138908534	11.3325319749261	0	5.90717972935151	0	5.62558631907799	10.0017902088491	10.274633782193	0	0	33.1099392681593	49.8002937432503	23.4368643975494	6.60688196451292	19.1558040997025	16.8764240854585	0	5.4800965981212	5.91790604616139	65.2140473827894	6.60688196451292	40.2490432686932	0	5.74951183328391	15.8425458709992	0	5.74951183328391	0	17.7213147186417	11.2153588069978	5.91790604616139	64.3566772515603	33.4771563949716	0	10.969244356107	0	88.77	0	9.58907436814364	0	11.5327660484295	24.5286297752426	61.6449388999278	6.06636706846161	11.5464636665828	12.1327341369232	13.8474743993812	14.3612669156307	11.5004308314197	0	22.6225554237938	9.3621548968558	2.90785778867135	1.00813656278622	7.12929597829453	6.8520932242425	4.95080862726945	0	0.545454545454545	28	2	6	0	0	0	1	1	2	5	2	6	12	0	0	0	2	4.6064	108.7692	5.76195389687121
CHEMBL2385334	CC(C)CNC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	12.8981907001484	-0.164246731614456	12.8981907001484	0.164246731614456	0.505855091529243	419.377	399.217	418.06733962	140	0	0.254433052704332	-0.389892913586768	0.389892913586768	0.254433052704332	1	1.51851851851852	2.03703703703704	35.4967850839461	9.97276707135634	2.2409432580808	-2.11106905916558	2.44727600149206	-2.27512651618672	7.19985165688936	0.095067404917538	2.16126843219386	947.562997204802	19.5516772849483	15.053035000029	17.3813894729936	12.8630811007041	8.58824867282806	10.1606741997742	6.6630948734985	8.58816527576571	4.07271712656061	5.64465765614462	2.75590044451513	4.10052097999032	-2.01	1235856.81438531	19.7433562922664	8.34068500936147	4.46180599574589	172.668472808447	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	61.3148224536927	41.3102773034018	27.0306217187935	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	5.91790604616139	13.8474743993812	12.2784238830748	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	12.4519361352641	0	5.91790604616139	24.2054630751501	48.5309365476929	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	5.90717972935151	33.0724625479415	21.5675016687923	11.3367858779347	0	48.5309365476929	19.1642630033876	28.9355472576272	0	13.4828985439205	13.8298444542426	4.76521256233167	9.47158637426164	0.186241898155378	14.9611814303911	0	4.69192362558601	0	0.190476190476191	27	3	3	0	0	0	2	1	3	3	2	6	5	0	0	0	3	6.3569	116.7946	4.88074411072206
CHEMBL3787157	CC(C)CNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.9395044495581	-0.438432003719251	12.9395044495581	0.120666677164693	0.636814328694383	403.482	378.282	403.18959166	154	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.16666666666667	1.9	2.66666666666667	16.3926781251754	9.98446195507612	2.33531788650965	-2.22074227808135	2.32101482605008	-2.36175831112937	6.04119816528517	-0.13157617437296	1.67493834981929	1135.14624999127	21.087211190881	17.1686956362267	17.1686956362267	14.5248771432526	10.2113790233519	10.2113790233519	7.92571357069543	7.92571357069543	5.13137142203848	5.13137142203848	3.64971236524689	3.64971236524689	-3.25	9029535.55354916	20.0403043570369	8.6308864265928	4.18599257884972	174.751825117339	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	62.3784109470741	30.1588480806942	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	11.0193135719011	26.3101368514552	13.0895128118252	82.2106971711599	0	0	10.9423749230843	0	0	0	29.7172900679019	4.79453718407182	5.91790604616139	37.4370398348492	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	18.493776964412	29.1968843051973	17.4944321120744	5.00891252395453	12.1327341369232	48.5309365476929	24.2656705291273	4.41715093705335	5.4809268544807	0	25.5630974756498	10.099601866471	2.05651910250839	0.326179090656314	18.7109780794358	0.461343379944571	5.13468748418674	0	0.291666666666667	30	1	6	0	1	1	2	1	3	5	1	6	6	0	0	0	4	3.7163	117.3747	5.71669877129645
CHEMBL4642092	CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1)C(C)C	12.8965624128056	-3.92222517978087	12.8965624128056	0.071230447425884	0.39632449013991	456.608	424.352	456.208278504	172	0	0.240800395217923	-0.345188975609799	0.345188975609799	0.240800395217923	0.90625	1.46875	1.96875	32.2332725389193	10.0169708376632	2.2934242703872	-2.2377389011115	2.15498166712075	-2.52081739229152	7.89161902321946	-0.12600835941829	2.11804420545259	1013.66725118864	23.7254038713152	18.9859525405399	19.8024491214676	15.1182293854835	10.7327321676538	12.2158954152482	8.53674156766668	10.2507219242398	4.90671935624222	6.36372243668674	3.1711097546846	4.51508698469685	-2.77	7506965.97292037	25.4902607049778	11.7371862985021	7.73009001099153	190.726686240251	10.1113257880782	12.3280013522775	0	15.9304708827591	0	0	4.79453718407182	8.41779698432894	4.72209486445209	0	82.3115584916615	41.516270835566	0	10.9373243046657	18.0068713524726	34.3686716195564	0	10.0388834684584	11.8358120923228	51.0949355555022	0	65.7242065995485	0	0	10.0388834684584	0	0	0	32.6948188951059	19.6123655215512	11.8358120923228	45.2426734050825	59.4927870916723	0	12.1520402136678	0	92.34	28.014152541055	18.0068713524726	0	16.7312955678406	12.7069821460556	11.126902983394	12.1327341369232	25.9802085363045	56.3313499553571	10.0388834684584	0	28.2883102435316	0	24.0757176577943	2.6518430314639	1.89927163333297	-0.595284781731158	14.5936765241263	5.02337046295672	7.40198707497281	-3.92222517978087	0.36	32	2	6	0	0	0	2	0	2	4	2	7	11	0	0	0	2	3.8897	128.2092	4.63827216398241
CHEMBL4642290	CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C	12.8605292495403	-3.97041112082395	12.8605292495403	0.003452669648107	0.388688261665777	458.584	428.344	458.19877644	172	0	0.240802317006489	-0.345188975609799	0.345188975609799	0.240802317006489	0.9375	1.5	2	32.233272557633	10.0169728830154	2.29387234281957	-2.23750512063764	2.20437613037827	-2.52078605398859	7.89162274475639	-0.126008419701591	2.11804420545259	1019.7217309437	23.7254038713152	18.7256791931605	19.5421757740883	15.1182293854835	10.4692621606308	11.9524254082252	8.25313934716101	9.9671197037341	4.63266816866521	6.08967124910972	2.95850656976009	4.30248379977234	-2.91	7506965.97292037	25.3514511621886	11.6362193070647	7.65193194859003	189.133182888131	10.1113257880782	12.3280013522775	0	15.9304708827591	0	0	4.79453718407182	8.41779698432894	14.9505951157109	0	45.8940500041473	54.6548361260185	0	22.3120968540329	18.0068713524726	33.5914039552558	0	10.0388834684584	22.0643123435816	51.0949355555022	0	54.5973036161545	0	0	10.0388834684584	11.3747725493671	0	0	32.6948188951059	19.6123655215512	11.8358120923228	34.1157704216885	69.7212873429311	0	0	0	117.06	28.014152541055	18.0068713524726	0	16.7312955678406	24.0817546954227	0	24.2654682738464	25.9802085363045	32.0465756047661	20.2673837197172	0	28.1802107537357	0	23.978656216627	10.8264146098479	1.17704941111075	-0.65099534033549	13.3782747156374	1.15110224203587	7.34636517883143	-3.97041112082395	0.391304347826087	32	2	8	0	0	0	2	0	2	6	2	9	11	0	0	0	2	4.1347	123.4572	4.56383735295924
CHEMBL4640485	CC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1	13.1953903606515	-3.8704342689721	13.1953903606515	0.087943410388848	0.454556083396945	456.568	428.344	456.183126376	170	0	0.243299258958894	-0.345189433163306	0.345189433163306	0.243299258958894	1.09375	1.71875	2.3125	32.2334282419199	10.0435328872887	2.39478384306793	-2.24785439320106	2.27821795679306	-2.48978819526797	7.88795490951932	-0.126473438616878	1.72104269707384	1053.16378959316	23.1396174336883	18.2168628630305	19.0333594439582	15.3068988815697	10.6536781411544	12.093741469955	8.18394591753731	10.0745005184097	5.20404100750434	7.12643966834707	3.65545357818224	5.31188942515507	-2.91	15512664.6190282	23.7468361435445	10.6044842548446	5.86119652180115	188.337323221198	10.1113257880782	12.3280013522775	0	15.9304708827591	0	0	4.79453718407182	8.41779698432894	14.533716242555	0	32.0465756047661	61.5785733257091	6.54475640591258	22.3120968540329	18.0068713524726	33.5914039552558	0	9.62200459530256	16.1464062974202	50.089104401973	6.54475640591258	54.5973036161545	0	0	5.31678860400633	11.3747725493671	0	0	43.5447912923147	19.6123655215512	5.91790604616139	33.1099392681593	69.7212873429311	0	0	0	108.27	28.014152541055	18.0068713524726	0	17.3581459275917	36.9233979412747	0	16.4379501282195	12.1327341369232	44.1793097416893	15.5452888552651	0	27.6130662991143	0	24.1464080117895	10.9404858563957	1.21503924902122	-0.205023802055911	13.8664112649115	2.20876776269631	4.16861296043274	-3.8704342689721	0.391304347826087	32	1	8	0	1	1	2	0	2	6	1	9	9	0	1	1	3	3.9849	121.4235	5.2518119729938
CHEMBL3771187	CC(C)C[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@](C)(O)CCCC(C)(C)O)CC[C@]23C)C1(C)C	12.9768198279429	-0.861800255367442	12.9768198279429	0.043382293503822	0.224242331431225	591.918	526.398	591.48627418	244	0	0.322710574102892	-0.46063882792947	0.46063882792947	0.322710574102892	0.928571428571429	1.54761904761905	2.14285714285714	16.5461619325083	9.34756104458639	2.71118805344862	-2.70262836786246	2.75515423029843	-2.66480135535002	5.75275949529291	-0.249123040041378	1.55655256330836	985.763362368532	31.6814337969452	28.6324643831862	28.6324643831862	19.099478855253	17.1889696374577	17.1889696374577	18.003374502948	18.003374502948	13.8837770383971	13.8837770383971	11.53781168822	11.53781168822	-0.69	532814834.404491	34.1882830757693	11.2803964491987	5.73375176679141	256.486559700745	25.7901126154844	12.1458072168963	0	0	0	5.96930528795185	4.79453718407182	0	0	0	48.4661603978344	137.234751090255	5.41499046939678	17.3060680097157	24.850982322394	5.96930528795185	0	0	56.9831595855563	169.318285075704	0	0	0	0	5.73366747716219	0	0	0	50.7407626990859	9.53140013787187	51.2494921083941	139.866409849092	0	0	0	0	113.01	23.3479088388636	20.1141193685939	0	45.56904564561	37.0161830072622	51.3665729834081	0	0	20.7712115990719	48.4661603978344	10.4705304309622	6.18262308749083	0	12.9768198279429	34.0371245562759	4.51651933229225	0.984516372215076	-0.572422721556535	8.9079695784201	21.8001833002528	0	0.972222222222222	42	5	6	4	0	4	0	0	0	6	4	6	9	4	0	4	4	6.61970000000001	168.4708	5.10237290870956
CHEMBL1632676	CC(C)C[C@H](NC(=O)CC(NC(=O)C[C@@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O	13.9204726218865	-1.6945087164098	13.9204726218865	0.103605780759911	0.401878900692669	468.378	434.106	468.259566188	182	0	0.474963299355938	-0.425736102072959	0.474963299355938	0.425736102072959	1.08823529411765	1.85294117647059	2.55882352941176	19.1421481516923	9.74659154815819	2.28582247372245	-2.26539308875666	2.33681571948628	-2.47697034858532	6.43212038018055	-0.123796811763373	1.71081954210222	984.777905205988	24.6645614600706	19.8370824315213	19.8370824315213	16.2232544460103	12.0069818148893	12.0069818148893	9.58848780627541	9.58848780627541	6.33280834157463	6.33280834157463	4.73332079184048	4.73332079184048	-2.70506493506493	27377583.4809541	25.9094242414645	12.1307638051842	7.40067440725008	200.6612312647	20.6816223581447	5.8172208410459	0	11.814359458703	0	7.11839233422436	9.58907436814364	4.39041504767482	0	0	50.2456768101509	66.342187196041	6.42082162292601	18.4038550499398	24.0275345659505	18.9327517929274	0	10.6335772080127	5.91790604616139	70.2733436101125	0	71.0385118638298	0	0	10.6335772080127	4.39041504767482	0	0	34.9219895409252	16.0098959910697	11.7351268872073	74.6016838644116	48.5309365476929	0	0	0	98.66	30.8258263316355	24.0275345659505	0	30.5846350675263	11.984273114623	19.262464868778	29.3260041887788	6.06636706846161	25.9802085363045	22.7663113449359	0	13.9204726218865	0	25.7953896507333	24.8212392220797	2.94562388575327	-1.68608695047635	13.2477345244191	3.48204075796723	3.83476167071377	-1.6945087164098	0.461538461538462	34	4	6	1	0	1	2	0	2	4	4	8	10	0	0	0	3	3.4262	130.216	5.63827216398241
CHEMBL1630092	CC(C)C[C@H](NC(=O)CC(NC(=O)Cc1cccc2c1CCCC2)c1cccc(F)c1)B(O)O	13.9177881976529	-1.69646468085827	13.9177881976529	0.141314537340976	0.403181476065576	468.378	434.106	468.259566188	182	0	0.474963299355938	-0.425736102072959	0.474963299355938	0.425736102072959	1.02941176470588	1.76470588235294	2.47058823529412	19.1421481446878	9.74661572864416	2.27773989866106	-2.23535993477618	2.25249964964486	-2.47717088415283	6.43212315739645	-0.123262413175709	1.73406538945344	998.515950018051	24.6645614600706	19.8894886743286	19.8894886743286	16.2232544460103	12.02558354722	12.02558354722	9.5350950947078	9.5350950947078	6.25134784933027	6.25134784933027	4.63405530052503	4.63405530052503	-2.70506493506493	27377583.4809541	25.9094242414645	12.1307638051842	7.40067440725008	200.6612312647	20.6816223581447	5.8172208410459	0	11.814359458703	0	7.11839233422436	9.58907436814364	4.39041504767482	0	0	44.1793097416893	72.4085542645027	0	24.8246766728658	24.0275345659505	18.9327517929274	0	10.6335772080127	5.91790604616139	70.7762591868771	0	70.5355962870651	0	0	10.6335772080127	4.39041504767482	0	0	34.9219895409252	28.8515392369217	11.7351268872073	67.8264076870212	42.4645694792313	0	0	0	98.66	30.8258263316355	24.0275345659505	0	24.6667290213649	11.984273114623	31.246737983401	29.3260041887788	6.06636706846161	25.9802085363045	16.6999442764743	0	13.9177881976529	0	25.7687961798203	24.7917381501098	3.98135561836316	-1.8472847314096	11.1017501844922	4.64975550606429	3.83256557576528	-1.69646468085827	0.461538461538462	34	4	6	1	0	1	2	0	2	4	4	8	10	0	0	0	3	3.0375	130.266	5.65560772631489
CHEMBL1632677	CC(C)C[C@H](NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1cccc(F)c1)B(O)O	13.8798541794656	-1.71188829361553	13.8798541794656	0.128446698663946	0.375929610158507	450.319	422.095	450.212615996	172	0	0.47496329935595	-0.425736102072959	0.47496329935595	0.425736102072959	0.939393939393939	1.66666666666667	2.33333333333333	19.1421477787898	9.7466162882816	2.2766030217114	-2.22890624953179	2.2086672168729	-2.47669196705369	6.43215800621914	-0.121612603171509	1.80057323435454	1122.26703973103	23.9574546788841	18.6633558451544	18.6633558451544	15.7232544460103	10.9327371898928	10.9327371898928	8.56427561614637	8.56427561614637	5.38915293805296	5.38915293805296	3.76184009858081	3.76184009858081	-3.22506493506493	17269459.858898	24.4180053250755	11.0726233595112	6.87555027401503	192.524016377981	20.6816223581447	5.8172208410459	0	5.90717972935151	5.90717972935151	7.11839233422436	9.58907436814364	4.39041504767482	0	0	56.3120438786125	52.9400958635604	5.563451491697	18.4038550499398	24.0275345659505	29.705200221857	0	10.6335772080127	5.91790604616139	38.672151072247	0	83.6741615775176	0	0	10.6335772080127	4.39041504767482	0	0	34.9219895409252	4.79453718407182	11.7351268872073	48.652398641847	66.7300377530777	0	10.7724484289296	0	98.66	36.733006060987	24.0275345659505	0	12.3387276690874	17.54772460632	10.7724484289296	18.1991012053848	18.1991012053848	44.1793097416893	10.6335772080127	0	13.8798541794656	0	25.7203613776395	26.5351757081906	0.850205221232459	-2.08568654857228	17.8225743223676	0.182120087798195	3.80728394549379	-1.71188829361553	0.28	33	4	6	0	0	0	3	0	3	4	4	8	9	0	0	0	3	3.383	126.7495	5.52432881167557
CHEMBL4456660	CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2cccc3ccccc23)nn1)C(=O)NO	12.8875979980675	-0.88042163731	12.8875979980675	0.026029779040484	0.139358066832874	530.585	500.345	530.22776806	202	0	0.338593954669136	-0.457122949116016	0.457122949116016	0.338593954669136	1	1.74358974358974	2.53846153846154	16.5332109462775	10.0355040849093	2.21392488518001	-2.18174692642635	2.20812366697773	-2.49379682936054	6.03970823793867	-0.131057085548299	1.38928601038903	1462.37313939186	27.777445635193	21.6260716560697	21.6260716560697	18.8505756459481	12.4807911676264	12.4807911676264	9.37120732731439	9.37120732731439	6.01676655667508	6.01676655667508	4.13892910086322	4.13892910086322	-4.77	631898717.051922	27.2697721505124	12.6535067364489	6.96183245391538	224.667982545775	15.3704401618127	18.3426507885093	0	0	5.90717972935151	12.0004198002899	10.0017902088491	19.75097390141	0	5.09868180830104	73.6581631111906	35.2439102349402	5.563451491697	23.9924377439062	24.3277275307928	28.680047958571	0	31.1075436452349	5.91790604616139	39.4617752218807	0	89.7477123029333	0	5.68738627468356	16.1136738061339	4.79453718407182	0	0	44.1505632226678	22.6830385082974	5.91790604616139	41.8836641846215	72.9268813246908	0	16.4598347036132	0	147.47	23.9494403587894	14.3836115522155	0	19.0695444165869	23.365587384155	16.3358999206266	4.68180293514519	17.7433072381959	74.5111450839974	20.9456441119686	9.94411597857734	7.18529243514335	0	37.0301165339905	24.1343934259909	3.92643272168886	-0.997058010262603	18.995708244076	2.00944431655004	3.88233699948964	0	0.25	39	4	11	0	0	0	3	1	4	8	4	11	10	0	0	0	4	3.4968	142.9701	4.47688512695173
CHEMBL4128971	CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(OCc3ccccc3)c2)nn1)C(=O)NO	12.1752589331517	-0.83604760879992	12.1752589331517	0.14008173677265	0.253865838044725	466.542	436.302	466.23285344	180	0	0.315267352708956	-0.488905594810106	0.488905594810106	0.315267352708956	1.08823529411765	1.85294117647059	2.58823529411765	16.4777588715899	10.0355058109498	2.21066976280348	-2.18168827284643	2.15856951344228	-2.49379963370844	5.85751193720033	-0.131053927787549	1.49328276823775	1070.08983727925	24.3382880464376	19.2702296084131	19.2702296084131	16.4230552910195	11.056174714588	11.056174714588	8.31434192519071	8.31434192519071	4.94662186998391	4.94662186998391	3.31934510367709	3.31934510367709	-3.92	44130250.9206234	24.7171229034645	12.3548426843367	7.892101213629	197.824795913996	15.3704401618127	24.0921626217933	0	0	5.90717972935151	6.03111451233807	10.0017902088491	14.9564367173382	0	5.09868180830104	61.5254289742674	35.5983647894046	0	19.2863563834382	19.533190346721	11.9382942416896	0	31.1075436452349	5.91790604616139	46.0065316277933	0	77.61497816601	0	5.74951183328391	20.8505367599339	4.79453718407182	5.74951183328391	0	38.1812579347159	24.4909319604099	5.91790604616139	37.0891270005497	60.7941471877676	0	0	0	130.4	17.9801350708375	9.58907436814364	0	12.462662452074	25.2663879882	16.8764148166779	0	16.3587431048795	68.4447780155357	20.9456441119686	9.94411597857734	7.54976339226734	0	23.9083549067895	22.2624697425952	4.24287720602555	0.261491079302356	16.3496471136644	2.1328701120715	4.95919311395087	0	0.333333333333333	34	4	10	0	0	0	2	1	3	7	4	10	11	0	0	0	3	2.6247	124.8836	3.91044811711355
CHEMBL4125687	CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2OCc2ccccc2)nn1)C(=O)NO	12.2046429967253	-0.839749945784568	12.2046429967253	0.132073363833999	0.253865838044725	466.542	436.302	466.23285344	180	0	0.315267352708956	-0.488553742543693	0.488553742543693	0.315267352708956	1.08823529411765	1.82352941176471	2.55882352941176	16.4782828001856	10.0355056280941	2.21119935687739	-2.18172607632867	2.20080813711141	-2.49379961850897	5.85752046781626	-0.131053902229555	1.53599175171301	1070.08983727925	24.3382880464376	19.2702296084131	19.2702296084131	16.4398920434251	11.0621577787317	11.0621577787317	8.27465974136757	8.27465974136757	4.99739030724923	4.99739030724923	3.34287148849671	3.34287148849671	-3.92	45386566.2709121	24.7171229034645	12.3548426843367	7.5919348467795	197.824795913996	15.3704401618127	24.0921626217933	0	0	5.90717972935151	6.03111451233807	10.0017902088491	14.9564367173382	0	5.09868180830104	67.591796042729	23.968546229246	5.563451491697	19.2863563834382	19.533190346721	11.9382942416896	0	31.1075436452349	5.91790604616139	46.0065316277933	0	77.61497816601	0	5.74951183328391	20.8505367599339	4.79453718407182	5.74951183328391	0	38.1812579347159	24.4909319604099	5.91790604616139	37.0891270005497	60.7941471877676	0	0	0	130.4	17.9801350708375	9.58907436814364	0	12.462662452074	25.2663879882	16.8764148166779	0	16.3587431048795	68.4447780155357	20.9456441119686	9.94411597857734	7.66383263208632	0	23.9539028867705	22.3160892639735	4.17292740639746	0.253936986027469	16.2931997489346	2.12701894569219	4.88575879678469	0	0.333333333333333	34	4	10	0	0	0	2	1	3	7	4	10	11	0	0	0	3	2.6247	124.8836	3.92408823851722
CHEMBL1835352	CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	13.7433217650193	-0.778357091165568	13.7433217650193	0.153585155371078	0.176400819492348	546.756	504.42	546.254577064	206	0	0.40780849713009	-0.443823687372435	0.443823687372435	0.40780849713009	1.11111111111111	1.77777777777778	2.36111111111111	32.2196567493089	10.0198129354572	2.51755239341453	-2.30177402470528	2.51505545310542	-2.54160905456297	8.20932853726146	-0.139880068495481	2.05914875580102	783.058650025962	26.9325106525018	22.0552838436813	23.6882770055368	16.8547915872626	12.6416680582374	14.6128651775444	10.7586999071896	13.9739139623529	5.89182253806446	9.31757534078528	4.32645569564306	7.58265758627014	-1.66	46230190.7743439	30.5631696040949	13.7600244061478	9.66101202369092	222.284803505007	20.2703498926632	17.6847324692796	0	17.7215391880545	0	6.09324007093842	19.5908645769928	10.274633782193	0	23.5237698987822	20.2682960223073	45.9515825140113	37.4368632711707	4.07905443703834	29.1222647148646	47.3385491577752	0	21.0135835369843	5.91790604616139	94.9074026423271	24.5952200253187	0	0	0	16.1136738061339	4.79453718407182	0	23.5237698987822	80.2809489462573	19.1204745060155	5.91790604616139	73.1436157360092	0	0	0	0	137.07	29.6851522695695	19.1781487362873	0	28.2321415648288	38.7727993035292	17.9265288364196	0	54.6749878268258	13.8474743993812	10.6335772080127	9.94411597857734	5.1854820265962	3.60109073222363	52.1958855323812	14.2596879678151	0.923776542130933	1.24234309869542	-1.38403722022796	2.6271674466465	10.1819372070724	0	0.833333333333333	36	4	10	0	2	2	0	0	0	8	4	12	11	0	2	2	2	2.885	141.7846	5.36653154442041
CHEMBL4647187	CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1)C(C)C)C(=O)C(N)=O	12.9976143675382	-4.04030993297227	12.9976143675382	0.000227885907449	0.304781391487323	499.633	466.369	499.214092156	188	0	0.286528261970985	-0.362988995263873	0.362988995263873	0.286528261970985	0.885714285714286	1.42857142857143	1.91428571428571	32.2332727998471	9.97928183409929	2.32416388192602	-2.24913441152864	2.15820040584446	-2.54832932743031	7.89162453547128	-0.138481287330935	2.16956211661098	1157.23324014512	26.1729976285079	20.3942008310037	21.2106974119315	16.4015917880687	11.3992951335785	12.8824583811729	9.07525312986815	10.7892334864412	5.27239763155312	6.72940071199764	3.37837342047511	4.72235065048735	-3.3	26069912.6954197	27.9409075180727	12.4170237838681	8.45137779946459	206.593041151704	11.0504560811685	6.04184082914796	0	21.713715829124	5.90717972935151	0	14.3836115522155	8.41779698432894	4.72209486445209	0	82.3115584916615	41.516270835566	0	10.9373243046657	22.8014085365444	39.7729357721433	0	10.0388834684584	17.569479569485	51.0949355555022	0	65.7242065995485	0	0	15.7725509456206	0	0	0	38.0990830476928	24.406902705623	11.8358120923228	45.2426734050825	59.4927870916723	0	12.1520402136678	0	135.43	45.6224832629329	22.8014085365444	0	17.2342111446052	0	11.126902983394	12.1327341369232	25.9802085363045	56.3313499553571	10.0388834684584	5.73366747716219	28.422930214977	0	36.4713774718372	2.50096340183427	6.94102169746858	-3.21267469991188	13.668911205931	3.9851400637217	7.0126405771144	-4.04030993297227	0.346153846153846	35	4	8	0	0	0	2	0	2	5	3	9	12	0	0	0	2	2.7452	136.3466	5.22040350874218
CHEMBL4646991	CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C)C(=O)C(N)=O	12.9615812042729	-4.08849587401535	12.9615812042729	0.018198055503366	0.300493880110764	501.609	470.361	501.204590092	188	0	0.286528261970985	-0.362988995263873	0.362988995263873	0.286528261970985	0.885714285714286	1.42857142857143	1.91428571428571	32.2332728185675	9.9792824067241	2.32442897605747	-2.24895689742844	2.20548035301465	-2.54831075619251	7.89162825468575	-0.138481301494883	2.16956211661098	1162.5508198272	26.1729976285079	20.1339274836244	20.9504240645521	16.4015917880687	11.1358251265555	12.6189883741499	8.79165090936246	10.5056312659356	4.9983464439761	6.45534952442062	3.1657702355506	4.50974746556284	-3.44	26069912.6954197	27.8019272075292	12.3178884283369	8.37377009141648	204.999537799584	11.0504560811685	6.04184082914796	0	21.713715829124	5.90717972935151	0	14.3836115522155	8.41779698432894	14.9505951157109	0	45.8940500041473	54.6548361260185	0	22.3120968540329	22.8014085365444	38.9956681078427	0	10.0388834684584	27.7979798207438	51.0949355555022	0	54.5973036161545	0	0	15.7725509456206	11.3747725493671	0	0	38.0990830476928	24.406902705623	11.8358120923228	34.1157704216885	69.7212873429311	0	0	0	160.15	45.6224832629329	22.8014085365444	0	17.2342111446052	11.3747725493671	0	24.2654682738464	25.9802085363045	32.0465756047661	20.2673837197172	5.73366747716219	28.3148307251811	0	36.3647695454091	10.6467820227566	6.20925298998559	-3.29226606330361	12.453509397442	0.184598575571537	6.95701868097303	-4.08849587401535	0.375	35	4	10	0	0	0	2	0	2	7	3	11	12	0	0	0	2	2.9902	131.5946	4.61798295742513
CHEMBL29292	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	11.9666046233308	-1.4497978080121	11.9666046233308	0.107902857640862	0.559493535347431	308.378	284.186	308.173607248	122	0	0.325706511446333	-0.479717341735904	0.479717341735904	0.325706511446333	1.22727272727273	1.81818181818182	2.31818181818182	16.3687198272498	9.99918021341689	2.27777626845116	-2.21775043895657	2.07581607414809	-2.51774503624989	5.86177677974545	-0.143701907217817	2.6055348703496	490.178990164753	16.6983061338198	12.898640026197	12.898640026197	10.3074382080383	7.31642845129918	7.31642845129918	5.8273755991181	5.8273755991181	3.31010222470608	3.31010222470608	2.14231025723645	2.14231025723645	-1.92	50667.6133023082	18.1298007968128	8.50507020066372	5.82932803304663	129.882088848563	21.2635108708499	12.1458072168963	0	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	44.1793097416893	24.3230007837104	6.04184082914796	0	19.8021291578251	11.8764850173034	0	5.31678860400633	11.6515735233236	44.8767656912775	0	35.895286834005	0	0	11.0504560811685	0	0	0	40.277187853029	16.0098959910697	5.91790604616139	25.8317475140042	30.331835342308	0	0	0	112.65	30.0641330633476	14.6956017629844	0	5.91790604616139	12.841643245852	5.563451491697	0	0	44.1793097416893	5.31678860400633	10.8401948720029	0	0	23.0929412760794	21.4271321476376	6.74665330792811	-1.764910174852	7.43568995024803	-0.825728351334413	3.72155517762661	0	0.5	22	5	6	0	0	0	1	0	1	4	4	6	8	0	0	0	1	0.5328	83.1497000000001	3.39859193946532
CHEMBL325041	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O	12.8266669816075	-1.69498442561394	12.8266669816075	0.091930560804569	0.463046152622588	384.245	359.045	384.19688568	148	0	0.474964712268506	-0.425736095286537	0.474964712268506	0.425736095286537	1.10714285714286	1.82142857142857	2.39285714285714	16.3786872457329	9.7459643484605	2.29889828742702	-2.23871958915702	2.08508153463069	-2.54626299747048	6.43255079270181	-0.123009254806499	2.16193323054406	759.043646967076	20.5182970901287	15.9477677555762	15.9477677555762	13.3630811007041	9.13789914488264	9.13789914488264	6.96466614252254	6.96466614252254	4.11316228288562	4.11316228288562	2.75396693027959	2.75396693027959	-2.77506493506494	1408881.21559277	21.5241721607547	10.5310393623367	6.75018303988515	164.116112405213	20.6816223581447	11.7357688239964	0	5.90717972935151	5.90717972935151	7.11839233422436	14.5730528890909	4.98397852094721	0	0	44.1793097416893	17.9021791607844	18.8145087661522	12.1380361694789	19.6371195182756	18.9327517929274	0	20.6015342499071	5.91790604616139	38.672151072247	0	60.1797455436927	0	0	10.6335772080127	0	0	0	50.9317874119676	11.2153588069978	5.91790604616139	36.3202126929245	48.9223660571473	0	0	0	124.44	30.9157852199411	19.6371195182756	0	18.0326556639359	6.42082162292601	5.563451491697	18.5905307148392	0	44.1793097416893	20.6015342499071	0	0	0	33.0779779447745	24.4507943355513	0.945682765390107	-1.72034170034711	8.32602730454236	4.78381958130921	3.8310241943936	-1.69498442561394	0.368421052631579	28	4	8	0	0	0	1	1	2	6	4	9	9	0	0	0	2	0.3606	105.0095	8.11791193380483
CHEMBL3763573	CC(C)Cn1cnc2c(NCCCCCCC(=O)NO)nc(Cl)nc21	10.9017735106034	-0.339695710130171	10.9017735106034	0.204187042932083	0.257509257152774	368.869	343.669	368.17275172	138	0	0.242828618179025	-0.368062828967822	0.368062828967822	0.242828618179025	1.28	2.04	2.76	35.4957018270392	10.1327967714818	2.12583737195877	-2.08647166745452	2.21356239598602	-2.17241203532108	6.28337310624134	-0.128815440266858	1.86400990729647	703.234923036681	18.2338400397525	14.626728747658	15.3826576936764	12.0072390530475	8.56103512152722	8.93899959453645	6.43020608208132	6.76826778397272	3.74620480756954	3.91523565851524	2.59474498970824	2.75931457521844	-1.93	400505.696651118	19.3954598267862	9.52650247271496	5.82385100567986	151.51829170586	9.88388825179769	0	16.981740716219	11.1907660493958	0	0	10.0017902088491	10.4640751190684	9.96795704189442	0	26.6891176452333	30.3604891822459	19.5103344347512	6.32732007476454	10.0017902088491	34.489860335803	0	24.9991318087542	5.91790604616139	52.4963389199239	11.8615450099189	11.6109063948088	0	0	10.7968852021275	5.81786277783503	0	11.6009398902325	37.1782243706744	11.3392935899844	5.91790604616139	45.9515825140113	6.32732007476454	5.28358632004426	11.163877938384	0	104.96	0	4.79453718407182	0	11.1907660493958	18.1565904469224	49.9366772419132	0	11.8074166728857	4.56709964779136	34.1161985662292	16.8081929150098	1.9910172587284	6.05237787012733	23.8682886775853	11.8998831322036	3.10597420233088	0.792368444980278	0	5.7282477136287	5.83962047819325	0	0.625	25	3	8	0	0	0	0	2	2	7	3	9	10	0	0	0	2	3.0035	96.6749	5.86012091359876
CHEMBL2336680	CC(C)N(C)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	12.9967793629798	-0.122023914504073	12.9967793629798	0.10875141723356	0.625222157230115	333.391	314.239	333.147726848	126	0	0.196191990099426	-0.340258728367534	0.340258728367534	0.196191990099426	1	1.68	2.36	16.1442774188975	9.83322207651637	2.31340139951086	-2.18854632510333	2.31267818671467	-2.25637809811123	6.31093860814138	0.097998267099759	1.86945431949317	1016.95321484425	17.7148139917648	14.4594824374416	14.4594824374416	11.9692342505868	8.37338993791289	8.37338993791289	6.77844110076715	6.77844110076715	4.8767659852559	4.8767659852559	3.20664712517784	3.20664712517784	-2.79	695088.697473432	15.7211461187351	5.63481433717606	2.39139602328041	145.230611776795	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	24.2654682738464	33.0278805189817	22.7321953042389	23.1416093328421	9.58907436814364	22.5998913279624	0	14.8678667727449	0	26.4340716344418	7.04767198267719	64.4764128755576	0	0	0	0	0	0	39.5238694772999	6.54475640591258	0	51.5147592323128	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	45.873804637081	5.82440449799993	0	30.331835342308	13.1140390511388	28.7153411721261	0	0	0	35.7956434943123	0	3.18174903474552	0.559694664902999	10.8881335034014	0	4.88207637578805	2.02603626018309	0.25	25	1	5	1	0	1	2	1	3	4	1	5	3	0	0	0	4	3.1785	96.0037	5.17392519729917
CHEMBL2158749	CC(C)NC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1	12.1360304007175	-0.245842605298392	12.1360304007175	0.024954697840558	0.440849677082738	440.956	419.788	440.107374592	154	0	0.269711204481732	-0.45715852455335	0.45715852455335	0.269711204481732	1	1.7	2.43333333333333	35.4956921595063	10.2505144346709	2.10002991044083	-2.12480984131774	2.24418389772446	-2.3018313372112	7.80390018706517	0.093746865973848	1.64540672723154	1041.31734343612	21.5098609216914	16.4781261701763	18.0505516971225	14.3850504885587	9.27275332511315	10.0589660885862	6.72085742771737	7.56554149865322	3.81350647732006	4.26960693789147	2.53503437243233	2.89672479049759	-3.16	4652047.51538658	21.5465141071982	10.0451640296124	6.43472988336842	185.176650439016	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	0	9.77851570501903	0	0	0	17.6673069586941	68.5299173216592	40.7688244007927	0	9.53140013787187	46.2132024967226	0	10.3007671249535	0	19.8893152285292	10.6335772080127	77.577075564819	0	11.4990236665678	20.687228765819	11.3747725493671	11.4990236665678	23.8188133332792	22.0454359641714	0	0	24.3359395783015	66.8605142562292	5.02263331374133	0	0	75.28	0	4.79453718407182	0	11.9490205584995	27.3280218598824	11.3747725493671	6.19684357161308	24.2654682738464	50.2456768101509	20.9343443329662	28.5556762870793	5.88950486297212	11.2499249781184	16.234209106828	10.1055652417414	1.87769410535205	0.859372747023638	17.9049658856133	1.53952082517784	3.78368669161767	0	0.136363636363636	30	3	6	0	0	0	2	1	3	4	3	8	6	0	0	0	3	5.4744	124.6506	4.67366413907125
CHEMBL2158766	CC(C)NC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c2)ccn1	12.2651647216303	-4.75275787655121	12.2651647216303	0.022928316496237	0.365470478962471	490.507	469.339	490.128646192	178	0	0.572596317337382	-0.45715852455335	0.572596317337382	0.45715852455335	0.941176470588235	1.61764705882353	2.29411764705882	32.0920477332568	10.2498139455798	2.30475583489296	-2.13217936162449	2.2569173634097	-2.30183137577592	7.80390052817329	-0.274190571468956	1.60192356869749	1154.69733646583	24.7169677028779	18.1423034066586	18.9587999875863	16.0695019004262	10.0589660885862	10.4672143790501	7.28614460972171	7.69439290018557	4.0571797258076	4.26130387103953	2.74175367804163	2.97745593843714	-3.86	22233610.3730154	24.7759660926508	10.8388337073294	7.92542083667967	198.848477764816	25.4240917196191	22.9424634947002	5.11243688472476	0	5.90717972935151	6.36235885903038	9.77851570501903	0	0	13.1712451430245	6.06636706846161	68.5299173216592	35.7461910870514	0	27.4395082346964	34.6122626064901	0	10.3007671249535	0	26.2516740875596	10.6335772080127	72.5544422510776	0	17.2485354998517	25.4240917196191	24.5460176923916	17.2485354998517	12.2178734430467	28.4077948232018	0	0	24.3359395783015	66.8605142562292	0	0	0	84.51	6.36235885903038	17.9657823270963	0	28.5048972713566	22.8737962159349	0	36.5286789139211	30.331835342308	13.8474743993812	25.6712072867662	16.9547363968467	46.4739217313616	5.26458259724067	16.2079065622228	8.83727526145952	1.31924368563935	0.290573286239956	15.2505155650026	-3.26987505151488	3.70918969568171	0	0.173913043478261	34	3	7	0	0	0	2	1	3	5	3	11	7	0	0	0	3	5.7196	126.3236	4.92811799269388
CHEMBL1770270	CC(C)NC(=S)SCC1=CCOC1=O	11.041492031998	-0.217734315948601	11.041492031998	0.217734315948601	0.588215605477463	231.342	218.238	231.038770656	78	0	0.334486679344664	-0.45805598955387	0.45805598955387	0.334486679344664	1.78571428571429	2.5	3	32.1811241382458	10.3163793363244	2.16376953445319	-2.09248596968974	2.14198320404627	-2.26207204154765	8.22612862804881	-0.135326061033891	2.26505583319901	273.985519531051	10.5520417638778	8.2019072626078	9.83490042446325	6.59222415287502	4.38769933874337	5.78154618886072	3.20299498442398	4.85526021074413	1.57164086699368	2.87842701673911	0.9324955824036	2.18630885794974	-0.55	1448.11043969396	11.5243494423792	5.36030451309923	3.6732063513047	93.2701735430177	10.0536515578064	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	19.9234945062151	17.367798965964	0	9.53140013787187	34.2695977659486	0	5.31678860400633	0	19.8893152285292	12.3597355712597	11.6491246369032	0	0	5.31678860400633	0	0	23.9797583924378	28.6914157739185	9.53140013787187	0	13.8474743993812	11.6491246369032	0	0	0	38.33	0	4.79453718407182	0	5.96930528795185	23.9746809304769	4.32053408555897	11.7618849493911	6.07602010683388	13.8474743993812	5.31678860400633	16.9547363968467	5.49308319160998	6.53301776266062	11.041492031998	3.09658919123205	0.711024187452759	0.376895313681028	0.332878873771731	1.79892951625094	4.44942326467624	0	0.555555555555556	14	1	3	0	1	1	0	0	0	4	1	5	3	0	0	0	1	1.4857	62.3697	4.30609725893394
CHEMBL3786636	CC(C)NCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.8624598539421	-0.440864748677248	12.8624598539421	0.131731491979508	0.678272534555749	389.455	366.271	389.173941596	148	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.17241379310345	1.89655172413793	2.6551724137931	16.3926768340199	9.98445756029659	2.33588398893544	-2.22324632138259	2.32104261799017	-2.37469496282606	6.04121096760267	-0.131673678477636	1.71991276497845	1118.92115737832	20.3801044096945	16.4615888550401	16.4615888550401	14.0248771432526	9.73825247688962	9.73825247688962	7.43656725895733	7.43656725895733	4.96409592735704	4.96409592735704	3.47337006961526	3.47337006961526	-3.25	5596584.53804968	19.0832325141777	8.00920613862096	3.977464146403	168.386883002943	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	62.3784109470741	17.6961856286202	17.8488866665388	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	5.10140752573972	32.3519776806032	6.54475640591258	82.2106971711599	0	0	10.9423749230843	0	0	0	29.2143744911373	4.79453718407182	0	37.4370398348492	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	24.53561779356	23.2789782590359	10.9496757061618	5.00891252395453	12.1327341369232	62.3784109470741	10.4181961297461	4.41715093705335	5.46864724015563	0	25.4540877744323	10.0266123469717	2.04140287750903	-0.131731491979508	18.8567603019042	0.458861252834467	4.15869303150553	0	0.260869565217391	29	1	6	0	1	1	2	1	3	5	1	6	5	0	0	0	4	3.4687	112.8057	5.7281583934635
CHEMBL4467857	CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	10.7210260770975	-0.660561224489796	10.7210260770975	0.014033446712018	0.62576418080718	225.204	214.116	225.074955832	86	0	0.29869433031029	-0.377311265254855	0.377311265254855	0.29869433031029	1.1875	1.8125	2.25	16.6333892661503	10.1976872065773	2.1891513330365	-2.09046343502577	2.28680362006309	-2.108898590887	5.65040612547243	-0.393193665392589	3.19145388169509	430.762316402104	12.2925287398839	8.83682142961387	8.83682142961387	7.41359135792093	4.60891988352683	4.60891988352683	3.51470967853211	3.51470967853211	1.83300785533809	1.83300785533809	1.2177081750351	1.2177081750351	-2.18	2650.87390886964	11.8923589001447	4.55948381039853	2.65730079784558	91.3820430912944	5.31678860400633	5.68738627468356	0	0	11.3747725493671	0	20.2286365375311	0	0	0	0	19.9138414678429	12.1082078976096	15.912989166097	9.84662209763534	17.0621588240507	0	0	0	19.8893152285292	5.31678860400633	38.427737742916	0	0	5.31678860400633	17.0621588240507	0	0	15.8884629267833	0	20.2286365375311	13.8474743993812	18.1991012053848	0	0	0	98.31	9.84662209763534	20.2286365375311	0	23.1039996531986	0	6.06636706846161	12.1327341369232	0	13.8474743993812	5.31678860400633	0	0	0	19.8911055996473	24.0493822436382	-0.296753590325018	0	3.5405149281935	0	3.64908415217939	0	0.333333333333333	16	1	7	0	0	0	1	0	1	5	1	7	4	0	0	0	1	2.3233	58.5095	5.01010543628123
CHEMBL4166146	CC(C)OC(=O)C(C)NP(=O)(OCC1=C(F)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	15.6126123549103	-4.34609357528595	15.6126123549103	0.060108052765327	0.213087786488477	550.484	522.26	550.174112086	204	0	0.45928453671511	-0.461803049621801	0.461803049621801	0.45928453671511	1.21052631578947	1.92105263157895	2.60526315789474	31.1973661986775	10.1271848675146	2.44742443648495	-2.23737461397921	2.47089846122893	-2.36249610250922	7.51693883821822	-0.148612226699782	1.59845024482333	1385.09327760035	27.6121552172633	20.7623613744799	21.6567885654799	18.0035268537326	11.6552109820018	13.1978696925121	8.84807918883777	10.5419873071723	5.6731794206357	7.29689972379373	3.86339058925826	5.33138862006768	-3.42	246320308.179782	27.6104077928059	11.1341473760443	5.68802578083462	216.5971722634	29.7744320301468	47.7120209388754	11.4650399986028	0	0	13.7157937189554	9.31828434578364	23.9073988954478	5.08729506307715	0	18.1991012053848	32.9039457359951	5.57310453006927	19.0381684270258	37.7474125835831	30.6975344351744	0	24.6063302737101	0	51.1667924206127	12.3405494416751	54.3864539013246	0	5.74951183328391	15.3447097019512	10.2082778255098	5.74951183328391	7.74648843100357	66.662017245172	18.620195584515	0	26.8130524282198	54.3864539013246	0	11.163877938384	0	183.94	56.5451303844273	19.5726402586846	4.39041504767482	28.3043570795722	0	6.32732007476454	29.9508910591697	32.0465756047661	0	20.0392306259188	19.5180247543859	46.6284485616683	0	24.2450855640529	23.7958411891853	5.75168530508634	-1.44935397940275	5.45755955476417	-1.4137106306659	3.96942689948645	-4.34609357528595	0.391304347826087	38	5	13	1	0	1	1	2	3	12	4	15	10	0	0	0	4	2.042	133.3742	4.97715938912347
CHEMBL4244446	CC(C)OC1OC(=O)C(Cl)=C1Cl	10.7999149659864	-0.827160493827161	10.7999149659864	0.070262345679013	0.654793784439701	211.044	202.98	209.985049476	68	0	0.35331371646581	-0.425914609515672	0.425914609515672	0.35331371646581	1.5	2.08333333333333	2.41666666666667	35.4980782475198	10.4433660296423	2.3279845876363	-2.13267609999745	2.29238354091047	-2.18412939653468	6.48157310778127	-0.163904598553139	2.67064152184324	234.805987540823	9.30096490832123	6.6353743557893	8.14723224782621	5.51974450780358	3.4366952176337	4.19262416365216	2.58399333466441	3.36915793441424	1.20567369881852	2.02746555914015	0.736366341682016	1.04312662792538	-0.25	440.92350178995	9.83510638297872	3.64240365337492	1.91375580836404	80.2286145413166	9.4737259076001	10.0645727042272	0	6.29002672933521	0	5.96930528795185	0	4.79453718407182	0	0	23.201879780465	13.8474743993812	0	6.1039663877483	14.2682630916719	29.1711850684169	0	0	0	26.2414675164648	0	10.0645727042272	0	0	0	0	0	23.201879780465	18.3632984050354	14.2682630916719	0	13.8474743993812	10.0645727042272	0	0	0	35.53	12.2593320172871	4.79453718407182	0	16.1685390919755	0	0	0	0	13.8474743993812	0	32.6756056880651	9.84444444444444	11.1289301461325	10.7999149659864	0.025632716049384	0	-0.632114197530864	0	-0.897422839506173	3.61950365331318	0	0.571428571428571	12	0	3	0	1	1	0	0	0	3	0	5	2	0	0	0	1	1.9835	44.833	5.31875876262441
CHEMBL1277897	CC(C)OP(=O)(OC(C)C)C(NC(=S)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)c1ccccc1	14.1638224413014	-3.77784632301909	14.1638224413014	0.117271864872875	0.161244349797625	585.682	548.386	585.222642514	214	0	0.357308467423474	-0.350629889883175	0.357308467423474	0.350629889883175	0.825	1.375	1.925	32.0920500344126	10.0523236495067	2.39869499873898	-2.3176976942364	2.60743666749397	-2.51066885029228	7.79841862530175	-0.122480437729386	1.8323980443623	1263.13092348235	29.1227450968137	23.1729379286149	24.8838617005425	19.052369695125	13.2003009824851	15.2203921674536	9.86576089785124	12.2917131166988	5.69930335658968	8.42567446771361	4.01234574160241	6.65281080159079	-3.1	441593554.654644	31.4279505157909	15.0510837426554	9.82252419052657	240.950352080745	24.9978601354426	11.8590616701939	10.8953661184146	5.90717972935151	0	7.59576232678788	9.35958546900315	4.39041504767482	0	0	72.7964048215393	68.7359108538234	12.9655780288386	12.2079327754966	22.7974948401016	30.8332523839108	0	15.950365812019	0	64.6932296659355	0	107.436714274599	0	0	15.950365812019	4.39041504767482	0	19.8136357698346	29.2693902187208	31.3726578212654	5.8172208410459	50.1682325075434	84.9291389584626	0	0	0	88.69	19.4205323896257	13.750000516678	0	35.5895266365313	11.984273114623	11.126902983394	12.1327341369232	39.8276829356857	60.6636706846161	15.950365812019	21.2653677664703	39.2323089371014	5.65388326550394	13.3277262638105	9.24041981336331	2.35056544963161	-1.56013237309661	23.8679214304342	-0.402122715523656	7.37283180734989	-3.77784632301909	0.333333333333333	40	3	7	0	0	0	3	0	3	5	3	10	13	0	0	0	3	6.25920000000001	160.2816	4.76447155309245
CHEMBL1277260	CC(C)OP(=O)(OC(C)C)C(NC(=S)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1	14.1665662054737	-3.74311236040051	14.1665662054737	0.166280129335684	0.169416668150475	567.692	529.388	567.232064326	208	0	0.357308467423474	-0.350629889883175	0.357308467423474	0.350629889883175	0.769230769230769	1.25641025641026	1.76923076923077	32.092049941762	10.0524386207976	2.39861637484044	-2.31769619083405	2.60740613819647	-2.5106499636001	7.79841803947634	-0.122480304308995	1.83476593995532	1212.72928332025	28.2525016088107	22.8723237247953	24.5832474967229	18.6585228450076	13.1006351434575	15.1207263284261	9.72489327680488	12.1508454956525	5.62887075447549	8.35524186559942	4.00594990290448	6.64641496289286	-3.03	310904559.63971	30.5105831322831	14.941055961779	9.89852613984565	236.784816677819	24.9978601354426	6.04184082914796	10.8953661184146	5.90717972935151	0	7.59576232678788	9.35958546900315	0	0	0	90.9955060269242	56.6031767169002	12.9655780288386	12.2079327754966	18.4070797924268	30.8332523839108	0	15.950365812019	0	64.6932296659355	0	107.685860502015	0	0	15.950365812019	0	0	19.8136357698346	29.2693902187208	31.3726578212654	0	50.1682325075434	90.9955060269242	0	0	0	88.69	19.4205323896257	9.35958546900315	0	23.2275493895729	18.5290295205356	11.126902983394	0	0	118.690454825687	15.950365812019	21.2653677664703	25.9783112744831	5.68122103715989	13.3348636094896	9.4787381136964	2.66241425267672	-1.08665186857061	28.0073317229073	-0.292117571490734	7.61789067893775	-3.74311236040051	0.333333333333333	39	3	7	0	0	0	3	0	3	5	3	9	13	0	0	0	3	6.12010000000001	160.3236	4.70996538863748
CHEMBL599486	CC(C)[C@@H]1C=C[C@H](O)[C@H]2[C@H]3[C@](C)(CC[C@@]21CBr)[C@@H](Br)CC[C@@]3(C)O	11.372803760393	-0.717047430083144	11.372803760393	0.028333333333334	0.45062733059017	464.282	432.026	462.076904464	138	0	0.075844276618594	-0.389857309072708	0.389857309072708	0.075844276618594	1.16666666666667	1.83333333333333	2.41666666666667	79.9197621172458	9.41228964925521	2.65420175056037	-2.66030720556738	2.66800780087935	-2.66460073092927	9.09314459896308	-0.200761784254193	2.14751018331007	517.768238076806	17.9138490834436	15.3046921964681	18.4766852746975	11.0988419646838	9.38782288383583	11.4249673203739	9.38474420522591	11.0507967992701	7.66651481050805	10.2142427942603	6.52126210271817	8.29189199893972	0.62	166128.439207065	19.3834792140942	6.35175549496811	2.61226150316229	163.289617424268	10.2130547896814	0	0	0	0	0	0	0	0	0	64.7831396086384	61.1907227686724	16.0751697635196	11.705017198732	10.2130547896814	31.8598877958987	0	0	34.5016051234391	69.9104265594953	5.33008964706143	12.1520402136678	0	0	0	0	0	31.8598877958987	32.0753357057716	0	34.5016051234391	53.3782352904665	12.1520402136678	0	0	0	40.46	11.705017198732	10.2130547896814	0	22.6657930311163	16.6629861626196	31.0133761387655	0	0	12.9997573065245	58.7071195018045	0	0	7.76357296390779	0.415885770975057	23.3042082388511	-0.655205971277399	1.18684252173091	0	7.82260778848576	8.91208868732678	0	0.9	24	2	2	3	0	3	0	0	0	2	2	4	2	2	0	2	3	4.91140000000001	106.5956	4.58502665202918
CHEMBL599689	CC(C)[C@@H]1C=C[C@H](OO)[C@H]2[C@@H]3[C@](C)(O)[C@@H](O)C[C@H](Br)[C@@]3(C)CC[C@@]21CBr	11.460766723356	-1.2351029856387	11.460766723356	0.089791666666667	0.234975507358163	496.28	464.024	494.066733704	150	0	0.114567107881427	-0.390088996781132	0.390088996781132	0.114567107881427	1.23076923076923	1.88461538461538	2.42307692307692	79.9197621838877	9.40856235463346	2.67885989678105	-2.66739101183442	2.67109979528915	-2.70008791277365	9.09315339722134	-0.317860847491954	2.19598271883886	566.014435497212	19.4911993526332	16.030397570435	19.2023906486644	12.0575670707996	9.6494693645318	11.6866138010699	9.5456513195835	11.2117039136277	7.92729012925201	10.3910033178572	6.53804469461536	8.43384590742161	0.54	431232.526048134	21.2537108001703	7.10096303386434	2.81201804139764	173.126691721709	10.2130547896814	6.1039663877483	0	0	0	0	5.25723539429677	4.88757095325611	0	0	64.7831396086383	48.851995099585	21.993075809681	11.705017198732	20.3578611372343	31.8598877958987	0	0	34.5016051234391	69.5935713243176	5.33008964706143	12.1520402136678	0	0	0	0	0	31.8598877958987	43.4365374878167	4.88757095325611	34.5016051234391	46.9574136675405	12.1520402136678	0	0	0	69.92	17.8089835864803	15.4702901839782	0	27.4929671014132	18.2566337152488	18.1717328929135	0	6.92373719969062	6.07602010683388	58.7071195018045	4.88757095325611	0	7.59996681311413	5.07463624338624	32.6892028848576	-1.54381708238851	0.477591765873014	0	5.35048264676241	8.4352700617284	0	0.9	26	3	4	3	0	3	0	0	0	4	3	6	3	2	0	2	3	4.37950000000001	109.4804	4.55284196865778
CHEMBL603906	CC(C)[C@@H]1C=C[C@H](OO)[C@H]2[C@H]3[C@](C)(CC[C@@]21CBr)[C@@H](Br)C[C@@H](O)[C@@]3(C)O	11.460766723356	-1.2351029856387	11.460766723356	0.089791666666667	0.234975507358163	496.28	464.024	494.066733704	150	0	0.114567107881427	-0.390088996781132	0.390088996781132	0.114567107881427	1.23076923076923	1.88461538461538	2.42307692307692	79.9197621838877	9.40856235463348	2.67885989678105	-2.66739101183443	2.67109979528915	-2.70008791277365	9.09315339722134	-0.317860847491955	2.19598271883886	566.014435497212	19.4911993526332	16.030397570435	19.2023906486644	12.0575670707996	9.64946936453181	11.6866138010699	9.5456513195835	11.2117039136277	7.92729012925201	10.3910033178572	6.53804469461536	8.43384590742161	0.54	431232.526048134	21.2537108001703	7.10096303386434	2.81201804139764	173.126691721709	10.2130547896814	6.1039663877483	0	0	0	0	5.25723539429677	4.88757095325611	0	0	64.7831396086384	48.851995099585	21.993075809681	11.705017198732	20.3578611372343	31.8598877958987	0	0	34.5016051234391	69.5935713243176	5.33008964706143	12.1520402136678	0	0	0	0	0	31.8598877958987	43.4365374878167	4.88757095325611	34.5016051234391	46.9574136675405	12.1520402136678	0	0	0	69.92	17.8089835864803	15.4702901839782	0	27.4929671014132	18.2566337152488	18.1717328929135	0	6.92373719969062	6.07602010683388	58.7071195018045	4.88757095325611	0	7.59996681311414	5.07463624338624	32.6892028848576	-1.54381708238851	0.477591765873016	0	5.35048264676241	8.4352700617284	0	0.9	26	3	4	3	0	3	0	0	0	4	3	6	3	2	0	2	3	4.37950000000001	109.4804	4.52287874528034
CHEMBL459254	CC(C)[C@@H]1CC=C[C@H]2[C@@H]3[C@](C)(O)C(=O)C=C[C@@]3(C)CC[C@]12CBr	12.4229079664273	-1.2726029856387	12.4229079664273	0.044814814814816	0.564061126197073	381.354	352.122	380.135092268	128	0	0.186415300914119	-0.381653872631185	0.381653872631185	0.186415300914119	1.34782608695652	2.04347826086957	2.65217391304348	79.9187298445942	9.43065179173887	2.62338661664241	-2.61909597244875	2.63929123205466	-2.62498181982914	9.0890591210478	-0.163087340627208	2.14340384236247	561.988982069036	17.0436055954405	14.6806556372362	16.266652176351	10.6881583621608	8.87556695021668	9.99703585796308	8.73553787466453	9.29627232853773	7.10788998542328	8.15186949597713	5.86594084990894	6.93596141291666	-0.41	114059.021211398	17.4142372964607	5.5555522045153	2.33332236327327	148.09975513429	5.10652739484071	5.60105081098369	5.78324494636494	0	0	0	4.79453718407182	0	0	0	54.9292158175229	60.8459212525803	11.2479956932228	0	9.90106457891253	21.7131888443143	0	0	34.5016051234391	52.5584644785242	5.33008964706143	24.3040804273355	0	0	0	0	0	15.9299438979493	21.8209127992508	4.79453718407182	34.5016051234391	46.9574136675405	24.3040804273355	0	0	0	37.3	5.60105081098369	9.90106457891253	0	28.4490379774813	11.8358120923228	24.5925545158394	0	12.9997573065245	0	54.9292158175229	0	0	3.82055484693878	12.4229079664273	12.0700033068783	-1.23143282312925	1.25931972789116	0	11.5839650651927	8.57468190980096	0	0.75	23	1	2	3	0	3	0	0	0	2	1	3	2	1	0	1	3	4.5222	97.4038	5.43179827593301
CHEMBL598115	CC(C)[C@@H]1CC=C[C@H]2[C@@H]3[C@](C)(O)C(=O)C[C@H](Br)[C@@]3(C)CC[C@]12CBr	12.6901301886495	-1.23538076341648	12.6901301886495	0.002506613756614	0.457241444519585	462.266	432.026	460.0612544	136	0	0.165014409275344	-0.382036392366256	0.382036392366256	0.165014409275344	1.33333333333333	2	2.58333333333333	79.9197621170226	9.4182515672465	2.65725091685852	-2.64369003206142	2.66054657165763	-2.66615975968999	9.09322091445857	-0.181846730818707	2.14270792608407	555.842102842851	17.9138490834436	15.1883766222424	18.3603697004718	11.1088786658159	9.23357805358167	11.2707224901198	9.13279069197403	10.7988432860183	7.63829087683987	10.0519212840839	6.21835278232885	8.09610766612936	0.33	171291.625930815	19.1016053612098	6.19604847570604	2.45495384330693	162.656905772116	5.10652739484071	5.60105081098369	5.78324494636494	0	0	0	4.79453718407182	0	0	0	64.7831396086383	54.7699011457464	22.4959913864456	0	9.90106457891253	37.6431327422636	0	0	34.5016051234391	63.8064601717471	5.33008964706143	12.1520402136678	0	0	0	0	0	31.8598877958987	26.6480868695476	4.79453718407182	34.5016051234391	53.3782352904665	12.1520402136678	0	0	0	37.3	5.60105081098369	9.90106457891253	0	33.2762120477781	18.2566337152488	24.5925545158394	0	6.92373719969062	0	64.7831396086383	0	0	7.65258030990174	12.846497819035	12.2214101473923	-1.13976615646258	1.41156143707483	0	8.40617496535651	8.68487481103552	0	0.85	24	1	2	3	0	3	0	0	0	2	1	4	2	2	0	2	3	5.11960000000001	105.5958	5.09151498112135
CHEMBL604941	CC(C)[C@@H]1CC=C[C@H]2[C@@H]3[C@](C)(O)[C@@H](O)C[C@H](Br)[C@@]3(C)CC[C@]12CBr	11.3748596938776	-1.04093631897203	11.3748596938776	0.0161470143613	0.45062733059017	464.282	432.026	462.076904464	138	0	0.091677739163293	-0.390088798829046	0.390088798829046	0.091677739163293	1.25	1.91666666666667	2.5	79.9197621173474	9.41630778872069	2.6555255888663	-2.65787865438261	2.66577349430032	-2.67709592228551	9.09315232003994	-0.214043120540905	2.12522191218538	517.768238076806	17.9138490834436	15.3046921964681	18.4766852746975	11.1088786658159	9.38102283256229	11.4181672691004	9.33529052783083	11.0013431218751	7.83804212668106	10.3017553152863	6.39285391158791	8.33066252196769	0.62	171291.625930815	19.3834792140942	6.35175549496811	2.53203714480225	163.289617424268	10.2130547896814	0	0	0	0	0	0	0	0	0	64.7831396086383	61.1907227686724	16.0751697635196	11.705017198732	10.2130547896814	31.8598877958987	0	0	34.5016051234391	69.9104265594954	5.33008964706143	12.1520402136678	0	0	0	0	0	31.8598877958987	32.0753357057716	0	34.5016051234391	53.3782352904665	12.1520402136678	0	0	0	40.46	11.705017198732	10.2130547896814	0	21.5750610552518	24.1745397614102	18.1717328929135	6.42082162292601	0	6.92373719969062	64.7831396086383	0	0	7.73584136432351	0.255904667422524	23.0175457845175	-0.843377267573695	1.62653356481481	0	8.09692090262031	8.86063098387503	0	0.9	24	2	2	3	0	3	0	0	0	2	2	4	2	2	0	2	3	4.91140000000001	106.5956	4.92081875395238
CHEMBL599536	CC(C)[C@@H]1CC=C[C@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@@H](Br)CC[C@@]3(C)O	11.356341175359	-0.554825207860922	11.356341175359	0.195730347694633	0.409668586988196	448.283	416.027	446.081989844	132	0	0.06591931874274	-0.389847290882283	0.389847290882283	0.06591931874274	1.21739130434783	1.91304347826087	2.52173913043478	79.919762084	9.42002184991485	2.63361626435722	-2.65040542643282	2.6655987380722	-2.63686472824246	9.09314396455184	-0.170949293963306	2.09863240232693	486.033345531646	17.0436055954405	14.9872351129651	18.1592281911945	10.6881583621608	9.27945390834973	11.3165983448878	9.25381579878812	10.9198683928324	7.67749096142003	10.2252189451723	6.45201118406869	8.26464847786376	0.66	113665.028530171	18.4510568626605	6.12545394454664	2.6285468854579	158.495383672072	5.10652739484071	0	0	0	0	0	0	0	0	0	64.7831396086384	67.6115443915984	16.0751697635196	5.60105081098369	5.10652739484071	31.8598877958987	0	0	34.5016051234391	70.2272817946731	5.33008964706143	12.1520402136678	0	0	0	0	0	31.8598877958987	20.8648419231826	0	34.5016051234391	59.7990569133925	12.1520402136678	0	0	0	20.23	5.60105081098369	5.10652739484071	0	5.41499046939678	33.9137887243392	18.1717328929135	19.262464868778	0	0	71.706876808329	0	0	7.90280458711262	0.529052815570673	12.4193031934996	-0.052405045351474	2.23605548469388	0	10.591741622575	9.29011400856639	0	0.9	23	1	1	3	0	3	0	0	0	1	1	3	2	2	0	2	3	5.94060000000001	105.2058	4.52287874528034
CHEMBL604390	CC(C)[C@@H]1CC=C[C@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@@H](Br)C[C@@H](O)[C@@]3(C)O	11.3748596938776	-1.04093631897203	11.3748596938776	0.0161470143613	0.45062733059017	464.282	432.026	462.076904464	138	0	0.091677739163293	-0.390088798829046	0.390088798829046	0.091677739163293	1.25	1.91666666666667	2.5	79.9197621173474	9.41630778872067	2.65552558886631	-2.65787865438261	2.66577349430032	-2.67709592228551	9.09315232003993	-0.214043120540904	2.12522191218538	517.768238076806	17.9138490834436	15.3046921964681	18.4766852746975	11.1088786658159	9.38102283256229	11.4181672691004	9.33529052783083	11.0013431218751	7.83804212668106	10.3017553152863	6.39285391158791	8.33066252196768	0.62	171291.625930815	19.3834792140942	6.35175549496811	2.53203714480225	163.289617424268	10.2130547896814	0	0	0	0	0	0	0	0	0	64.7831396086384	61.1907227686724	16.0751697635196	11.705017198732	10.2130547896814	31.8598877958987	0	0	34.5016051234391	69.9104265594953	5.33008964706143	12.1520402136678	0	0	0	0	0	31.8598877958987	32.0753357057716	0	34.5016051234391	53.3782352904665	12.1520402136678	0	0	0	40.46	11.705017198732	10.2130547896814	0	21.5750610552518	24.1745397614102	18.1717328929135	6.42082162292601	0	6.92373719969062	64.7831396086384	0	0	7.73584136432351	0.255904667422524	23.0175457845175	-0.843377267573696	1.62653356481481	0	8.09692090262031	8.86063098387503	0	0.9	24	2	2	3	0	3	0	0	0	2	2	4	2	2	0	2	3	4.91140000000001	106.5956	4.58502665202918
CHEMBL599309	CC(C)[C@@H]1CC[C@@H]2[C@@H](O)[C@H]3[C@](C)(CC[C@@]12C)[C@@H](Br)CC[C@@]3(C)O	11.4570847505669	-0.750392809901738	11.4570847505669	0.017811318972033	0.637144361587713	387.402	352.122	386.18204246	134	0	0.067813634265606	-0.392393624765417	0.392393624765417	0.067813634265606	0.956521739130435	1.56521739130435	2.17391304347826	79.9187334801267	9.56995535840039	2.62527690525511	-2.53783822609386	2.64291297155668	-2.58037553835338	9.0926006996271	-0.151289874765879	2.0336453711138	462.55802660498	17.206742302257	15.4791339662662	17.0651305053809	10.538181792904	9.58350483225786	10.4991803610495	9.87763834178042	10.9829564819515	8.24361973898028	9.74736821217867	6.97045335034799	7.71307008113534	0.4	104871.29392286	18.1988715977432	5.7061587753649	2.55525634840577	150.111672850811	10.2130547896814	0	0	0	0	0	0	0	0	0	43.6248926967119	74.0323660145244	10.7450801164582	11.705017198732	10.2130547896814	15.9299438979493	0	0	34.5016051234391	89.675807005038	0	0	0	0	0	0	0	15.9299438979493	26.7452460587102	0	34.5016051234391	73.1436157360092	0	0	0	0	40.46	5.60105081098369	10.2130547896814	0	22.8518533727033	22.580892208781	25.683286491704	12.841643245852	0	6.92373719969062	43.6248926967119	0	0	3.9192649281935	0.397964380196523	22.6032845175107	-0.54922264739229	1.68694574357521	0	6.05580431941295	11.3859587585034	0	1	23	2	2	3	0	3	0	0	0	2	2	3	1	3	0	3	3	4.76040000000001	98.5696000000001	4.13076828026902
CHEMBL598468	CC(C)[C@@H]1CC[C@H](O)[C@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@@H](Br)CC[C@@]3(C)O	11.3968967309146	-0.683158541194256	11.3968967309146	0.0673970143613	0.554174231283137	466.298	432.026	464.092554528	140	0	0.065718072493828	-0.392805968386381	0.392805968386381	0.065718072493828	1.08333333333333	1.75	2.33333333333333	79.9197621175232	9.40240601563552	2.66073374241204	-2.67120029598423	2.67736100259652	-2.67228124128282	9.09314415357063	-0.222226641123895	2.11641134832756	480.259307023941	17.9138490834436	15.564205220462	18.7361982986914	11.0988419646838	9.70431946476356	11.7414639013017	9.7346591021874	11.4007116962316	8.13202818647144	10.6797561702237	7.02657087916524	8.83920817296031	0.88	166128.439207065	19.6363376913265	6.49251744003909	2.68423688906367	163.979220456452	10.2130547896814	0	0	0	0	0	0	0	0	0	52.6310993949706	79.9502720606858	10.1572637173582	11.705017198732	10.2130547896814	31.8598877958987	0	0	34.5016051234391	82.7520698053474	5.33008964706143	0	0	0	0	0	0	31.8598877958987	32.0753357057716	0	34.5016051234391	66.2198785363186	0	0	0	0	40.46	5.60105081098369	10.2130547896814	0	28.7697594188646	16.6629861626196	43.8550193846175	0	0	6.92373719969062	52.6310993949706	0	0	7.81547843442933	0.439978741496599	23.4663567649282	-0.500622637944067	1.59225918839758	0	5.8737748803225	9.06277462836987	0	1	24	2	2	3	0	3	0	0	0	2	2	4	2	3	0	3	3	5.13540000000001	106.6896	4.60205999132796
CHEMBL596864	CC(C)[C@@H]1C[C@@H]2C[C@@]13CC[C@]1(C)[C@@H](Br)CC[C@@](C)(O)[C@H]1[C@@H]3[C@H]2O	11.335199829932	-0.634825207860922	11.335199829932	0.115730347694633	0.658364779469612	385.386	352.122	384.166392396	132	0	0.065717751896269	-0.392516685668295	0.392516685668295	0.065717751896269	1.1304347826087	1.82608695652174	2.47826086956522	79.9187334806012	9.42915600689376	2.71567788948207	-2.64161475287258	2.74020632392495	-2.6425784218	9.09260096337322	-0.20368337994329	1.81266461144661	503.870141761235	16.7840925714467	15.0564842354558	16.6424807745705	10.6333168072945	9.67863984664833	10.59431537544	10.1468291150541	11.2521472552252	8.74509485505861	10.248843328257	7.90028845233894	8.64290518312629	0.4	172843.211039817	16.8462809917355	4.97695666517883	1.99248999692213	149.105841697282	10.2130547896814	0	0	0	0	0	0	0	0	0	36.7011554970212	85.8681781068472	4.82717407029681	11.705017198732	10.2130547896814	15.9299438979493	0	0	40.4195111696005	82.7520698053474	0	0	0	0	0	0	0	15.9299438979493	26.7452460587102	0	40.4195111696005	66.2198785363186	0	0	0	0	40.46	5.60105081098369	10.2130547896814	0	22.8518533727033	22.580892208781	18.7595492920134	25.683286491704	0	0	43.6248926967119	0	0	3.9568216175359	0.473519935752079	22.4895219198791	-0.230923563869992	2.41392774470899	0	6.5728195468002	9.15764613252709	0	1	23	2	2	4	0	4	0	0	0	2	2	3	1	4	0	4	4	4.37030000000001	96.3856	4.52287874528034
CHEMBL599690	CC(C)[C@]1(O)C[C@H]2C[C@H]3[C@H]4[C@](C)(CC[C@@]31C2)[C@@H](Br)CC[C@@]4(C)O	11.6616190712396	-0.5838529856387	11.6616190712396	0.059583333333334	0.652132803678858	385.386	352.122	384.166392396	132	0	0.07314790380673	-0.389859293051354	0.389859293051354	0.07314790380673	1.04347826086957	1.73913043478261	2.39130434782609	79.9187334806087	9.42368621720255	2.73109430517408	-2.65164485411911	2.75159959924969	-2.65784612511193	9.09260095752957	-0.22492134267541	1.81115230359298	517.771063048809	16.836498814254	15.1088904782631	16.6948870173778	10.567768219162	9.65584943570828	10.5715249645	10.1984378367577	11.3037559769287	8.87927631966086	10.3830247928593	7.90773738901306	8.65035411980041	0.4	159703.000594985	16.8462809917355	4.76474435196195	1.88088842975207	149.105841697282	10.2130547896814	0	0	0	0	0	0	0	0	0	36.7011554970212	80.9561032142151	10.2421645396936	11.2021016219674	10.2130547896814	15.9299438979493	0	0	34.5016051234391	88.6699758515088	0	0	0	0	0	0	0	15.9299438979493	26.2423304819456	0	34.5016051234391	72.6407001592446	0	0	0	0	40.46	11.2021016219674	10.2130547896814	0	10.8299809387936	28.4987982549424	32.1041081146301	12.841643245852	0	0	43.6248926967119	0	0	3.96943794879063	0.503559618291761	22.9924670493197	-0.874184145880574	1.78649529950869	0	7.65846698633157	8.88042391030486	0	1	23	2	2	4	0	4	0	0	0	2	2	3	1	4	0	4	4	4.51440000000001	96.4556000000001	4.36653154442041
CHEMBL1270760	CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(CNC4=O)[C@@H]3C[C@@H]3O[C@]13C2=O	13.4552769641807	-0.739459207294029	13.4552769641807	0.048470332577476	0.581730534689113	341.407	318.223	341.162708216	132	0	0.246988872780512	-0.352847322871548	0.352847322871548	0.246988872780512	1.28	2.08	2.84	16.6467492155216	9.51215962319395	2.82215711770891	-2.48864232247178	2.70161816845724	-2.55182640003175	6.05647331365714	-0.130455549859001	1.49937115888308	825.552789256667	17.353006672199	14.8481716325498	14.8481716325498	11.8536969394716	9.48869592430104	9.48869592430104	9.13009217742968	9.13009217742968	7.93009155157922	7.93009155157922	6.41143852577513	6.41143852577513	-1.46	1256861.07690425	14.6827141684865	3.93691901539679	1.36259204259861	146.358955058531	14.7905145116064	12.2079327754966	11.2021016219674	11.6904246757164	0	0	9.58907436814364	0	0	0	20.7712115990719	53.73549659747	12.1178609359818	0	19.0628002757437	11.6904246757164	0	5.31678860400633	17.2508025617196	63.4437108653139	6.54475640591258	22.7953336970417	0	0	5.31678860400633	0	0	0	41.645215479093	19.0628002757437	17.2508025617196	40.0336764678499	22.7953336970417	0	0	0	71.23	11.2021016219674	9.58907436814364	0	35.2312539667712	12.462662452074	30.4086739289166	5.57310453006927	0	0	32.1640203099121	9.4737259076001	12.1276079197111	0	25.5549686218547	2.99239774575272	1.88183004220207	0.704887028222166	0	4.60317686025027	7.05179844867367	0	0.7	25	1	5	3	3	6	0	0	0	4	1	5	1	1	2	3	6	1.6731	88.6197	6.04575749056068
CHEMBL1270561	CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@@H]3C[C@@H]3O[C@]13C2=O	13.4429312851684	-0.759867370559335	13.4429312851684	0.076248110355254	0.414640626967761	342.391	320.215	342.146723804	132	0	0.333915850346707	-0.457769200248845	0.457769200248845	0.333915850346707	1.24	2.04	2.8	16.6469979215123	9.51223498704296	2.82266275716304	-2.48562289792642	2.70299632582081	-2.5516369969178	6.05509947630887	-0.135762608807815	1.49937115888308	821.94314878223	17.353006672199	14.7564199230136	14.7564199230136	11.8536969394716	9.37794181353451	9.37794181353451	9.02354725476455	9.02354725476455	7.82177237405629	7.82177237405629	6.29126754831776	6.29126754831776	-1.46	1256861.07690425	14.6827141684865	3.93691901539679	1.36259204259861	145.922638104429	14.2105888614001	18.8148147400095	11.2021016219674	5.78324494636494	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	20.7712115990719	53.73549659747	5.57310453006927	0	23.7996632295438	11.7525502343168	0	0	17.2508025617196	63.4437108653139	6.60688196451292	22.7953336970417	0	0	0	0	0	0	41.7694665962937	23.7996632295438	17.2508025617196	40.0336764678499	22.7953336970417	0	0	0	68.43	11.2021016219674	9.58907436814364	0	41.211285571533	6.60688196451292	35.9817784589858	0	0	0	26.8472317059058	14.2105888614001	17.4049589423056	0	25.4315118317312	0	1.55907619992442	0.366762028222165	0	4.39686591920719	6.75749174527606	0	0.7	25	0	5	3	3	6	0	0	0	5	0	5	1	1	2	3	6	2.1001	86.569	5.56863623584101
CHEMBL1270658	CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@@H]3C[C@@H]3O[C@]13[C@@H]2O	12.0026957729003	-0.60684117011002	12.0026957729003	0.013530984924835	0.446787403091298	344.407	320.215	344.162373868	134	0	0.333915850326676	-0.457769200263009	0.457769200263009	0.333915850326676	1.32	2.12	2.88	16.6591918637806	9.50894607407915	2.81780528020827	-2.50370519150048	2.71631038812291	-2.57580113369434	5.91951632148509	-0.135634288420826	1.48778281522345	780.956018065883	17.353006672199	14.8727354972394	14.8727354972394	11.8536969394716	9.50936682723937	9.50936682723937	9.21486254714596	9.21486254714596	8.09378414269407	8.09378414269407	6.55773157730848	6.55773157730848	-1.17	1256861.07690425	14.9433022421797	4.04996215755891	1.40956633575426	146.555349756582	19.3171162562409	30.0169163619769	0	0	0	5.96930528795185	0	4.79453718407182	0	0	26.8472317059058	47.6594764906361	5.57310453006927	6.1039663877483	24.1116534403127	5.96930528795185	0	0	17.2508025617196	69.5476772530622	6.60688196451292	22.7953336970417	0	0	0	0	0	0	47.1967154325178	19.005126045472	17.2508025617196	40.0336764678499	22.7953336970417	0	0	0	71.59	17.3060680097157	9.90106457891253	0	35.428040625168	6.60688196451292	24.8355693988473	11.1462090601385	0	0	26.8472317059058	14.2105888614001	17.6215870287254	0	12.0026957729003	11.2889513783909	2.16043060279667	0.385427282904284	0	4.18154402347359	6.94269724414228	0	0.75	25	1	5	3	3	6	0	0	0	5	1	5	1	1	2	3	6	1.8919	87.5688	8
CHEMBL1270659	CC(C)[C@]12O[C@H]1C=C1[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@H]2O	12.0026957729003	-0.60684117011002	12.0026957729003	0.013530984924834	0.446787403091298	344.407	320.215	344.162373868	134	0	0.333915850326676	-0.457769200263009	0.457769200263009	0.333915850326676	1.32	2.12	2.88	16.6591918637805	9.50894607407915	2.81780528020827	-2.50370519150049	2.71631038812291	-2.57580113369434	5.91951632148509	-0.135634288420827	1.48778281522345	780.956018065883	17.353006672199	14.8727354972394	14.8727354972394	11.8536969394716	9.50936682723937	9.50936682723937	9.21486254714596	9.21486254714596	8.09378414269407	8.09378414269407	6.55773157730849	6.55773157730849	-1.17	1256861.07690425	14.9433022421797	4.04996215755891	1.40956633575426	146.555349756582	19.3171162562409	30.0169163619769	0	0	0	5.96930528795185	0	4.79453718407182	0	0	26.8472317059058	47.6594764906361	5.57310453006927	6.1039663877483	24.1116534403127	5.96930528795185	0	0	17.2508025617196	69.5476772530622	6.60688196451292	22.7953336970417	0	0	0	0	0	0	47.1967154325178	19.005126045472	17.2508025617196	40.0336764678499	22.7953336970417	0	0	0	71.59	17.3060680097157	9.90106457891253	0	35.428040625168	6.60688196451292	24.8355693988473	11.1462090601385	0	0	26.8472317059058	14.2105888614001	17.6215870287254	0	12.0026957729003	11.2889513783909	2.16043060279668	0.385427282904285	0	4.18154402347359	6.94269724414228	0	0.75	25	1	5	3	3	6	0	0	0	5	1	5	1	1	2	3	6	1.8919	87.5688	4.53760200210104
CHEMBL1270861	CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(CNC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O	13.6479852975141	-0.811218466553288	13.6479852975141	0.048505763416478	0.704690575505219	357.406	334.222	357.157622836	138	0	0.246988507379264	-0.358670008433851	0.358670008433851	0.246988507379264	1.15384615384615	1.96153846153846	2.73076923076923	16.7394739645	9.46778675464871	3.00442586920375	-2.51395806696228	2.81249465255193	-2.67123498459823	6.04884856671789	-0.139209896847774	1.39545502045233	864.26285267178	17.853006672199	15.2564199230136	15.2564199230136	12.3436602383395	9.92852232992849	9.92852232992849	9.82385247674283	9.82385247674283	8.92810433239705	8.92810433239705	7.53273991713784	7.53273991713784	-1.24	2572885.30765406	14.7730732327631	3.68923722960996	1.10491247565396	151.156272166692	19.5273774654065	17.8089835864803	11.2021016219674	11.6904246757164	0	0	9.58907436814364	0	0	0	20.7712115990719	36.6713814911701	17.5328514053786	6.1039663877483	23.7996632295438	11.6904246757164	0	5.31678860400633	17.2508025617196	75.1487280640459	6.54475640591258	11.1462090601385	0	0	5.31678860400633	0	0	0	53.350232677825	23.7996632295438	17.2508025617196	40.0336764678499	11.1462090601385	0	0	0	83.76	16.8031524329511	9.58907436814364	0	47.2531264006809	6.54475640591258	24.8355693988473	5.57310453006927	0	0	26.0880002030782	14.2105888614001	18.7783361415554	0	25.8212845232152	2.99716909873836	-0.048687248047366	0.590244171079308	0	2.17619745737801	7.01878918941442	0	0.8	26	1	6	3	4	7	0	0	0	5	1	6	1	2	3	5	7	0.884299999999999	88.1407	5.85387196432176
CHEMBL205190	CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O	13.6356396185017	-0.831626629818594	13.6356396185017	0.068913926681784	0.519325218758286	358.39	336.214	358.141638424	138	0	0.333915481045382	-0.45776939553023	0.45776939553023	0.333915481045382	1.11538461538462	1.92307692307692	2.69230769230769	16.7396519734489	9.46784918911072	3.00472903059131	-2.51130560120536	2.81315634222094	-2.67112323271617	6.04737506555584	-0.139392654914577	1.39545502045233	860.36271814189	17.853006672199	15.1646682134775	15.1646682134775	12.3436602383395	9.81776821916196	9.81776821916196	9.71730755407771	9.71730755407771	8.81978515487412	8.81978515487412	7.41256893968047	7.41256893968047	-1.24	2572885.30765406	14.7730732327631	3.68923722960996	1.10491247565396	150.719955212591	18.9474518152002	24.4158655509932	11.2021016219674	5.78324494636494	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	20.7712115990719	36.6713814911701	10.988094999466	6.1039663877483	28.5365261833438	11.7525502343168	0	0	17.2508025617196	75.1487280640459	6.60688196451292	11.1462090601385	0	0	0	0	0	0	53.4744837950257	28.5365261833438	17.2508025617196	40.0336764678499	11.1462090601385	0	0	0	80.96	16.8031524329511	9.58907436814364	0	47.3152519592813	13.0277035874389	23.9878523059906	0	0	13.8474743993812	6.92373719969062	18.9474518152002	24.0604585171356	0	25.6978277330918	0	-0.371441090325018	0.252119171079308	0	1.96988651633493	6.7244824860168	0	0.8	26	0	6	3	4	7	0	0	0	6	0	6	1	2	3	5	7	1.3113	86.09	7.69897000433602
CHEMBL463763	CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O	12.0763033409275	-0.654294873813723	12.0763033409275	0.008080593348451	0.556925511839292	360.406	336.214	360.157288488	140	0	0.333915481024387	-0.457769395544867	0.457769395544867	0.333915481024387	1.19230769230769	2	2.76923076923077	16.7465117863612	9.46448925782346	2.99909577669116	-2.52918071451317	2.82369833771525	-2.68733886500311	5.91911844696549	-0.135659536594987	1.38529341817757	819.119047290936	17.853006672199	15.2809837877032	15.2809837877032	12.3436602383395	9.94919323286682	9.94919323286682	9.90862284645912	9.90862284645912	9.09969145230281	9.09969145230281	7.70287804940707	7.70287804940707	-0.95	2572885.30765406	15.0284670198449	3.79186172631779	1.14229731923235	151.352666864744	24.0539792100409	36.1208827497252	5.60105081098369	0	0	5.96930528795185	0	4.79453718407182	0	0	20.7712115990719	36.6713814911701	10.988094999466	6.1039663877483	28.8485163941127	5.96930528795185	0	0	17.2508025617196	81.2526944517942	6.60688196451292	11.1462090601385	0	0	0	0	0	0	58.9017326312497	23.741988999272	17.2508025617196	40.0336764678499	11.1462090601385	0	0	0	84.12	22.9071188206994	9.90106457891253	0	41.5320070129163	6.60688196451292	30.4086739289166	0	0	0	20.7712115990719	18.9474518152002	24.3379199368886	0	12.0763033409275	11.4416597117242	0.229913312547242	0.297404796131798	0	1.70711091689762	6.90968798488302	0	0.85	26	1	6	3	4	7	0	0	0	6	1	6	1	2	3	5	7	1.1031	87.0898	7.36653154442041
CHEMBL562667	CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CO1	12.1573321475118	-0.366348852040816	12.1573321475118	0.063968726379441	0.513016227341684	372.417	348.225	372.157288488	144	0	0.333915481024427	-0.457769395544839	0.457769395544839	0.333915481024427	1.11111111111111	1.92592592592593	2.66666666666667	16.7819425436396	9.44744020721332	3.06761672734235	-2.5334759901031	2.87430140324109	-2.70655352115056	5.9193584182536	-0.135650161762873	1.3265721144164	889.102721883426	18.1898699653825	15.871774994664	15.871774994664	12.8960664811468	10.45999674435	10.45999674435	10.5038736465632	10.5038736465632	9.79170998955996	9.79170998955996	8.5579523997783	8.5579523997783	-0.95	5296713.82566842	14.9651219556854	3.64474970772665	1.09892864979592	157.031089302922	23.6843147690002	30.0169163619769	11.2021016219674	0	0	5.96930528795185	0	4.79453718407182	0	0	20.7712115990719	36.6713814911701	10.988094999466	12.7108483522612	28.4788519530721	5.96930528795185	0	0	17.2508025617196	80.7497788750296	13.2137639290258	11.1462090601385	0	0	0	0	0	0	59.8991716241573	28.4788519530721	17.2508025617196	40.0336764678499	11.1462090601385	0	0	0	76.42	0	4.79453718407182	0	52.1003981645283	25.0495760213486	24.8355693988473	5.57310453006927	0	0	20.7712115990719	23.6843147690002	31.4302143724098	0	12.1573321475118	0	0.770678776140086	0.55486943090546	0	3.00145397665239	8.00211796304712	0	0.857142857142857	27	0	6	3	5	8	0	0	0	6	0	6	1	2	4	6	8	1.5112	89.766	6.19586056766465
CHEMBL1922152	CC(C)[Si](O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5)(C(C)C)C(C)C	11.7853396636432	-2.11328979714314	11.7853396636432	0.017534013605442	0.515496353486986	443.66	406.364	443.249185194	170	0	0.230800637982379	-0.453584521821258	0.453584521821258	0.230800637982379	1.03225806451613	1.67741935483871	2.32258064516129	28.3524475385323	9.72956018296761	2.52923900677576	-2.49532390115412	2.51520796826465	-2.56070931371572	6.77283781454208	0.002379025197013	1.56039656947062	873.978902605215	22.0766213113306	19.721101879034	20.721101879034	14.734925121402	11.9655713524147	14.1058704504474	10.7276755951406	16.1345862518604	8.29831119189329	14.3929385717062	7.07952786114259	12.5748958266822	-1.34311688311688	13595226.4049497	21.499859465412	7.61350326601052	3.130147602971	187.051394531937	19.0062583285601	0	11.4990236665678	15.1103355587994	0	0	4.89990973085048	0	0	0	53.1915478350469	46.3039993436988	25.0492596871345	12.2079327754966	19.0062583285601	8.31739325269954	0	4.89990973085048	0	95.2992214782439	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	49.9113026950477	10.9707614320318	0	65.0080538506251	23.7818587738264	16.6235406004556	0	0	51.16	14.4213596404478	5.10652739484071	0	24.8566555691575	16.6235406004556	31.009358101319	16.7000075134633	0	0	64.6510871727513	13.8997309337193	18.4540268404024	0	2.5262821239607	11.7853396636432	5.38371283503454	1.653960724201	4.52541694223986	2.55143731103552	16.094224467737	-2.11328979714314	0.68	31	1	5	1	3	4	1	0	1	5	1	6	5	0	1	1	5	4.94840000000001	124.1318	4.74472749489669
CHEMBL4440439	CC(C)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)N[C@H]3CCOC3=O)cc2)cc1	12.3591421225657	-0.602350866575063	12.3591421225657	0.118541702238491	0.411376842339698	407.466	382.266	407.1732729	156	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.13333333333333	1.83333333333333	2.43333333333333	16.541110428695	10.0123156220787	2.27355080886871	-2.09835717018392	2.1644450314555	-2.40015419477634	6.06397233001417	-0.141140712271367	1.49553698708322	929.073578651655	21.5098609216914	17.0907650261545	17.0907650261545	14.4187239933699	9.93391663118491	9.93391663118491	7.40827603919721	7.40827603919721	4.80963922928646	4.80963922928646	2.98737049712206	2.98737049712206	-3.41	6346279.90620792	21.3025011974116	9.87225443659342	5.7958963787238	175.43388745536	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	44.1889627800616	47.3862974102357	11.984273114623	6.60688196451292	23.8573374598156	23.7357500705022	0	5.31678860400633	0	32.2280428976166	13.2137639290258	71.2973111296178	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	36.9153347218421	14.3259373219437	0	47.6710937276315	54.6069566545268	0	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	12.3901269108779	30.2585729585812	5.563451491697	11.6394715985309	30.3414883806803	12.1327341369232	31.2969971403108	9.4737259076001	10.2096884430828	0	35.5788669744134	2.56855266037265	2.74197717524683	-0.007248715090655	14.0739029337817	3.79202358324038	4.37557027828621	0	0.291666666666667	30	1	6	0	1	1	2	0	2	5	1	6	8	0	1	1	3	3.5166	113.3392	5.33161408331
CHEMBL462131	CC(C)c1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)o2)cc1	12.1366759418031	-0.649523719726641	12.1366759418031	0.112540279886059	0.366133412116572	325.364	306.212	325.131408088	124	0	0.266978933388066	-0.457373925887605	0.457373925887605	0.266978933388066	1	1.58333333333333	2.125	16.4668856821746	10.0026301459515	2.04237249123252	-2.04461426705166	2.15842509210844	-2.14227260980783	6.06221679842742	-0.123636612366401	2.02182578088484	766.919405274392	17.526733258566	13.5228114279774	13.5228114279774	11.4904023006419	7.53689706426657	7.53689706426657	5.52381387214498	5.52381387214498	3.4175787319354	3.4175787319354	2.02896323598002	2.02896323598002	-2.92	283141.354960752	17.4341141566898	8.07913351629697	4.79117644456025	139.809278190208	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	38.1129426732277	41.8421519952833	11.6394715985309	0	19.2134783299743	23.8424648893842	0	5.4800965981212	0	19.7653804455426	0	71.1976404455803	0	0	5.4800965981212	0	0	0	16.8976777004937	4.79453718407182	0	47.2073154507573	52.9673935614908	0	12.1520402136678	0	79.54	5.90717972935151	9.58907436814364	0	5.78324494636494	23.0018523756073	6.07602010683388	23.195588303486	18.2087542437571	24.2654682738464	13.8474743993812	9.62440396183064	5.4279321408443	0	23.0182321038757	8.38888047424621	3.28302540432759	0.590154524575903	10.8650777216626	5.55793413576835	4.20209682803265	0	0.157894736842105	24	2	5	0	0	0	1	1	2	4	2	5	6	0	0	0	2	3.8177	91.5667	5.64397414280688
CHEMBL12850	CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O	11.9286318624991	-0.605855956580163	11.9286318624991	0.022304421768708	0.842704075229501	300.442	272.218	300.208930136	120	0	0.309161950473966	-0.4808212588769	0.4808212588769	0.309161950473966	1.27272727272727	2	2.63636363636364	16.3680646775368	9.49524630657182	2.54617151568035	-2.53297147606346	2.5693566481605	-2.51886104592306	5.75084610905264	-0.156966495761758	2.07611305263432	603.724849390556	16.1209558646301	14.2777471378447	14.2777471378447	10.2873648057742	8.65539921910187	8.65539921910187	8.15618579481674	8.15618579481674	6.53258661708993	6.53258661708993	5.12650851212666	5.12650851212666	-1.31	80295.7975390935	15.5805552660352	5.10938813782443	2.1067284979833	133.484686266231	5.10652739484071	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	45.3911344273827	66.5481807282052	0	5.41499046939678	9.90106457891253	5.96930528795185	0	0	11.3328965155582	71.1319534289507	0	34.8894556804758	0	0	0	0	0	0	11.0758326827926	16.6303492763946	11.3328965155582	75.9864958117189	18.1991012053848	0	0	0	37.3	11.3842957573486	9.90106457891253	0	11.3328965155582	5.91790604616139	32.1041081146301	16.690354475091	0	6.92373719969062	38.9703128044567	0	0	0	11.9286318624991	9.81574648689187	3.72973924214748	0.195181865184345	6.91909013605442	4.99067801503317	8.75426572552294	0	0.65	22	1	2	2	0	2	1	0	1	1	1	2	2	1	0	1	3	4.9049	89.2878000000001	4.55129368009492
CHEMBL70488	CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN	6.18719795789962	0.334731552343159	6.18719795789962	0.334731552343159	0.831221364725606	285.475	254.227	285.245649992	116	0	-0.002020121761336	-0.329919472888199	0.329919472888199	0.002020121761336	1.23809523809524	2	2.66666666666667	14.6510042673994	9.49551406718521	2.50453476599293	-2.55036250361009	2.56431537585572	-2.51404638965912	5.41651950255006	0.032645566535409	2.05155761591214	532.639993918609	15.2507123766271	14.206742302257	14.206742302257	9.9046493045799	8.7394699571771	8.7394699571771	8.29172064887135	8.29172064887135	6.63427845458283	6.63427845458283	5.24733151264666	5.24733151264666	-0.82	56067.8819180306	15.0902100121882	5.12206034037247	2.24819308599842	129.868821111004	5.73366747716219	0	0	0	0	0	0	0	0	0	52.3148716270733	71.584190403824	0	0	0	0	0	0	17.0665639927204	71.1319534289507	6.54475640591258	34.8894556804758	0	0	5.73366747716219	0	0	0	6.54475640591258	11.8358120923228	11.3328965155582	75.9864958117189	18.1991012053848	0	0	0	26.02	0	0	0	0	16.747886984955	12.462662452074	37.667559606327	11.126902983394	0	45.8940500041473	5.73366747716219	0	0	0	0	11.5979306545277	1.37744728678508	7.29212962962963	6.52877986688503	10.3703792288393	0	0.7	21	2	1	2	0	2	1	0	1	1	1	1	2	1	0	1	3	4.779	90.7064000000001	5.10347378251045
CHEMBL2398551	CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=S)N[C@H]1CCCC[C@@H]1N	6.32149435604677	0.229291762973185	6.32149435604677	0.229291762973185	0.535919206359961	441.729	398.385	441.317769376	172	0	0.166084733362684	-0.362171615537586	0.362171615537586	0.166084733362684	1.12903225806452	1.90322580645161	2.64516129032258	32.0920474236738	9.49479575987373	2.5114209004134	-2.55448951060326	2.56704459955572	-2.56000855326998	7.79782422335397	0.029184105512484	1.46187305885042	805.671326789121	22.2254038713152	20.0981182558463	20.9146148367741	14.7268178474253	12.6607375847276	13.0689858751915	11.4694163399532	11.8776646304171	8.95665107638915	9.21883977388431	7.05497086320748	7.27851436193349	-1.13	8295394.84330474	23.0424886478794	9.01658300070257	4.5250816333039	194.876089372672	16.3672446851748	0	5.11243688472476	0	0	0	0	0	0	0	65.1565148729254	90.0989506868101	18.6284380642085	0	0	17.3303103277715	0	10.6335772080127	17.0665639927204	108.898921578951	6.54475640591258	34.8894556804758	0	0	16.3672446851748	0	0	12.2178734430467	23.7408749489333	11.8358120923228	11.3328965155582	101.669782303423	18.1991012053848	0	0	0	50.08	0	0	0	16.8718217679415	17.8776529214707	24.4988365364894	50.5092028521791	11.126902983394	0	56.52762721216	17.9515409202089	0	5.70428010736216	0	7.95816259260128	11.5690605749246	1.29243876923091	7.90367883649475	11.1321158849546	10.6069299010984	0	0.740740740740741	31	4	3	3	0	3	1	0	1	2	3	4	4	2	0	2	4	5.5543	135.6198	5.45345733652187
CHEMBL2398553	CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=S)N[C@H]1CCCC[C@@H]1N(C)C	5.82786287380207	0.278436161501638	5.82786287380207	0.278436161501638	0.505294549783337	469.783	422.407	469.349069504	184	0	0.166084973647629	-0.362171613952931	0.362171613952931	0.166084973647629	1.09090909090909	1.84848484848485	2.57575757575758	32.0920475452337	9.49479521004084	2.51174054517582	-2.55461007037918	2.5671817035225	-2.56441930986084	7.79782586944378	0.029142665578004	1.44773866777004	849.268776925553	23.8027541405048	21.9679815821567	22.7844781630844	15.6375014499482	13.4800303321414	13.8882786226053	12.3365207491572	12.744769039621	9.53001166950219	9.79220036699735	7.61396125642987	7.83750475515588	-1.13	20020307.0536039	24.9776414843811	9.85345310195354	4.98121064502604	208.025916574656	15.5334869388631	0	5.11243688472476	0	0	0	0	0	0	0	65.1565148729254	104.194294652164	18.6284380642085	0	0	17.3303103277715	0	15.5334869388631	11.3328965155582	108.898921578951	20.640100371267	34.8894556804758	0	0	10.6335772080127	0	0	12.2178734430467	42.7361286451381	11.8358120923228	11.3328965155582	101.669782303423	18.1991012053848	0	0	0	27.3	0	0	0	10.8299809387936	23.9194937506187	11.6571932906373	63.3508460980311	11.126902983394	0	75.5228809083648	12.2178734430467	0	5.82786287380207	2.37251831005461	8.26060779290362	5.29698553651769	1.30747734947782	8.43197710517764	11.5713917241547	10.6889665112735	4.40887946330504	0.758620689655172	33	2	3	3	0	3	1	0	1	2	2	4	5	2	0	2	4	6.15720000000001	145.1194	5.2572748686953
CHEMBL2398554	CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=S)N[C@H]1CCCC[C@@H]1N1CCCC1	5.91597937040071	0.285781840513983	5.91597937040071	0.285781840513983	0.444996221775076	495.821	446.429	495.364719568	194	0	0.166084976765553	-0.362171613942981	0.362171613942981	0.166084976765553	1.02857142857143	1.8	2.57142857142857	32.0920476714315	9.49479520986023	2.51220147546207	-2.55463942175561	2.56738579832974	-2.56923428395523	7.79782751762571	0.029130005713158	1.24923428226645	906.489360593091	24.631181265251	22.7964087069029	23.6129052878306	16.7992974924967	14.7180586731752	15.126306963639	13.1159849202695	13.5242332107333	10.476392723038	10.7385814205332	8.50616386172386	8.72970736044987	-1.13	107710730.697903	25.516669854182	10.3227967051109	5.035577465612	219.74996964992	10.6335772080127	0	5.11243688472476	0	0	0	4.89990973085048	0	0	0	65.1565148729254	116.030106744487	18.6284380642085	0	0	17.3303103277715	0	15.5334869388631	11.3328965155582	121.740564824803	19.6342692177377	34.8894556804758	0	0	10.6335772080127	0	0	12.2178734430467	41.7302974916089	11.8358120923228	11.3328965155582	114.511425549275	18.1991012053848	0	0	0	27.3	0	0	0	10.8299809387936	23.9194937506187	11.6571932906373	89.2820021557083	11.126902983394	0	61.4275369430105	12.2178734430467	0	5.91597937040071	2.73362942116572	8.4424020105907	5.33140465496315	1.3174753760037	8.60153372072326	14.5168861657379	13.3073559470815	0	0.774193548387097	35	2	3	3	1	4	1	0	1	2	2	4	5	2	1	3	5	6.69140000000001	152.2394	5.18243463044022
CHEMBL4068827	CC(C)c1ccc2c(c1O)C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3	12.8400245653817	-0.233089096749811	12.8400245653817	0.002777777777778	0.800636786684862	326.392	304.216	326.151809184	126	0	0.333916056693917	-0.506884946294367	0.506884946294367	0.333916056693917	1.29166666666667	2.04166666666667	2.75	16.5375713299762	9.56118327011408	2.50830858931175	-2.45654101964903	2.54598830991441	-2.42750265128748	6.03032461616047	-0.135632790410951	1.90108899844792	802.102030068262	17.2232501602021	14.3097866683962	14.3097866683962	11.3420597056447	8.6285257655642	8.6285257655642	7.75793528811546	7.75793528811546	6.19163761349487	6.19163761349487	4.755248593527	4.755248593527	-2.1	342110.543730786	15.4290075966517	4.94772807431806	1.85521986841041	141.064319410068	9.84339034864076	12.3563937977968	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	32.9039457359951	35.4595568054767	23.3268226685534	5.563451491697	19.4324647167844	11.7525502343168	0	0	5.91790604616139	51.3665729834081	6.60688196451292	39.9692976721527	0	5.74951183328391	0	0	5.74951183328391	0	23.4659595936704	14.9463906072687	5.91790604616139	67.4364741731741	23.2789431970618	0	0	0	63.6	0	14.6956017629844	0	34.7528646293203	25.0119767020619	28.6939336664585	0	0	25.9802085363045	6.92373719969062	4.73686295380005	5.21769861224767	0	24.7232073548479	10.6980254524649	3.78261067544302	0.05715061266829	3.95592490236835	1.82134739543966	6.4940349945202	0	0.5	24	1	4	2	1	3	1	0	1	4	1	4	1	0	0	0	4	3.6231	89.2043	4.23642227553335
CHEMBL4103882	CC(C)c1ccc2c(c1O)C(=O)C[C@H]1C3=C(CC[C@]21CO)C(=O)OC3	12.8743216175359	-0.635866874527589	12.8743216175359	0.043796165070967	0.807284762486252	342.391	320.215	342.146723804	132	0	0.333916084497014	-0.506884931876691	0.506884931876691	0.333916084497014	1.32	2.08	2.76	16.5376158242921	9.55434284594422	2.53191421092767	-2.46822133707214	2.54666963736841	-2.47470055534063	6.0311027148867	-0.135638589681094	1.93172550108046	819.620572874089	17.9303569413886	14.4641070450827	14.4641070450827	11.9027198774246	8.79830692217431	8.79830692217431	7.65472148646435	7.65472148646435	6.21961252243914	6.21961252243914	4.85111542292457	4.85111542292457	-2.14	604930.195852643	16.3350135927348	5.42850594512366	2.04953225377195	145.858553162264	14.9499177434815	12.3563937977968	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	25.9802085363045	35.4595568054767	23.3268226685534	12.1703334562099	24.5389921116251	11.7525502343168	0	0	5.91790604616139	44.4428357837175	13.2137639290258	39.9692976721527	0	5.74951183328391	0	0	5.74951183328391	0	35.179368953024	14.9463906072687	5.91790604616139	60.5127369734835	23.2789431970618	0	0	0	83.83	5.41499046939678	19.8021291578251	0	48.9724597118753	29.5416507593153	11.1365560217663	0	0	25.9802085363045	0	4.73686295380005	5.1805670929733	0	24.7833334886347	21.0358710999832	2.70547159758966	-0.516960309478347	3.73606379125724	1.29815295099521	4.02750028804502	0	0.5	25	2	5	2	1	3	1	0	1	5	2	5	2	0	0	0	4	2.5955	90.6161	4.03522197797762
CHEMBL3814014	CC(C)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1	12.9730897279302	-3.18759626653123	12.9730897279302	0.054338467436793	0.417594304572525	497.577000000001	470.361	497.173289964	184	0	0.245224782842811	-0.463393312722104	0.463393312722104	0.245224782842811	1.2	2	2.77142857142857	32.2278305051702	10.0085292561224	2.28992322766306	-2.30844584560612	2.29363427591462	-2.38251459510443	7.90209413128488	0.122032069765549	1.44358514670948	1459.14164479659	24.5787750224437	19.6521932082266	20.4686897891543	16.8044635695106	11.5801462259155	13.4015134309614	9.03798795550911	11.2220514761017	6.25381367379203	7.80844782717437	4.27431622879224	5.65854484114099	-3.31	86240407.6250923	23.4327317092855	9.38491785604056	4.91519581400841	202.492595665746	14.0539236217039	17.6640459151163	9.8372531364175	11.377129672887	0	0	4.79453718407182	18.8275669023865	10.0853860466869	0	19.9138414678429	23.6140916747816	25.0737859264482	47.577675423065	17.5718108751823	38.7873001308814	0	9.96795704189442	5.10140752573972	31.9390556752154	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	0	56.6564849533565	26.7477913198903	0	42.1496629154821	38.7753598478888	0	10.969244356107	0	126.99	9.8372531364175	13.2123341684008	0	28.800742932542	66.3320364759615	5.563451491697	12.4777635751744	6.06636706846161	17.0326438677737	34.3426303641258	9.1540138908534	35.597364736001	0	24.0781338260133	4.68026093438842	5.8375450830835	1.09886404499523	5.61248770658183	3.08332852567337	6.44961140979463	-3.18759626653123	0.416666666666667	35	1	10	0	2	2	1	2	3	10	1	11	5	0	1	1	5	2.4599	134.0485	4.45717457304082
CHEMBL3813704	CC(C)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1	12.9667239871895	-0.109546415852332	12.9667239871895	0.109546415852332	0.449578796935897	465.579	438.363	465.183460724	172	0	0.245224710228991	-0.463393312722104	0.463393312722104	0.245224710228991	1.24242424242424	2.09090909090909	2.90909090909091	32.1664928351591	10.0085292561323	2.22990439721116	-2.30810243871209	2.31511958286446	-2.37607833381956	7.9810322077193	0.122033875725361	1.41745925772713	1250.81365306312	22.7858818036303	18.8356966272989	19.6521932082266	16.097356788324	11.2468128925822	12.4015134309614	8.4985420529741	9.60371376849664	5.96929587692761	6.95489443658109	4.07313176526115	5.05499145054772	-2.91	47366294.6379917	21.9106684788019	9.52491558588764	4.60463343818895	195.990307309325	14.0539236217039	17.6640459151163	0	11.377129672887	0	0	4.79453718407182	10.4097699180576	21.847270996078	0	19.9138414678429	35.7877669044544	24.4058179102689	36.0719682095714	9.1540138908534	40.711931943855	0	9.96795704189442	5.10140752573972	31.9390556752154	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	11.7618849493911	48.2386879690275	16.9105381834729	0	42.1496629154821	38.7753598478888	0	10.969244356107	0	92.85	0	4.79453718407182	0	5.42879039190054	41.6127051039778	48.0912839126252	18.0412150668714	0	29.9609861547759	29.2745830530818	19.1219709327478	11.1664149728901	1.9087583590535	24.6839903074948	4.82145407988846	7.13086657695944	3.68677102723257	5.7328400512508	3.81952848826222	7.21604280363484	0	0.416666666666667	33	1	8	0	2	2	1	2	3	9	1	9	5	0	1	1	5	3.7783	132.7197	4.76195389687121
CHEMBL3925689	CC(C)n1c(/C=C2/C(=O)Nc3ccc(Br)cc32)nc2ccccc21	12.4114877802973	-0.092164588057445	12.4114877802973	0.092164588057445	0.642989448539415	382.261	366.133	381.047674232	120	0	0.256002729455902	-0.32189488175309	0.32189488175309	0.256002729455902	1.20833333333333	2	2.79166666666667	79.9187311859012	10.0715069559903	2.25041602680307	-2.11003833610859	2.35247319019931	-2.06120311068015	9.10300839939208	-0.110328555382524	1.93729553959807	1001.01458940185	16.8445705037617	13.3767923771796	14.9627889162943	11.5417138956582	7.84316741095471	8.63616568051207	6.12450953466046	7.04018506345215	4.17753637552103	4.67078801423807	3.14030265258822	3.5013879130457	-2.4	459405.723330073	15.1466983938132	5.59762335898597	2.36021942526175	147.882092135812	9.88388825179769	5.82440449799993	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	28.0626780348726	50.2553298485232	21.7653981113609	16.6065059653018	4.79453718407182	50.2070359741201	0	9.55107816873857	0	19.8893152285292	5.31678860400633	58.3251449847606	0	0	5.31678860400633	5.68738627468356	0	15.9299438979493	15.4582578980901	4.79453718407182	0	31.2771712182261	46.9372889950637	0	22.6825260721357	0	46.92	0	4.79453718407182	0	11.9490205584995	5.57310453006927	32.5813632154454	0	0	42.4742225176035	45.7276736175899	4.98397852094721	3.10370668251869	3.47644239737268	17.1335454853238	2.91229843789368	4.38892872889897	0.70336829176115	14.0749954910543	1.8825462962963	4.24083485554716	0	0.157894736842105	24	1	4	0	1	1	2	1	3	3	1	5	2	0	0	0	4	4.8724	100.7607	4.96899571863646
CHEMBL3921349	CC(C)n1c(/C=C2/C(=O)Nc3ccc(Cl)cc32)nc2ccccc21	12.3837100025195	-0.129973230032753	12.3837100025195	0.129973230032753	0.68497630253671	337.81	321.682	337.098189812	120	0	0.256002951432998	-0.321894881747701	0.321894881747701	0.256002951432998	1.20833333333333	2	2.79166666666667	35.4956915561549	10.0705206576679	2.2510151325681	-2.1099670752807	2.35160572543708	-2.06119943354735	6.36291292575271	-0.110328473063434	1.93729553959807	1001.01458940185	16.8445705037617	13.3767923771796	14.1327213231981	11.5417138956582	7.84316741095471	8.22113188396394	6.12450953466046	6.56094531513245	4.17753637552103	4.41263347830877	3.14030265258822	3.31240567654109	-2.59	459405.723330073	14.9681152310463	5.49437957593814	2.30615214825935	144.317810757052	9.88388825179769	5.82440449799993	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	23.7336740271557	50.2553298485232	22.3153119092698	16.6065059653018	4.79453718407182	45.8780319664032	0	9.55107816873857	0	19.8893152285292	5.31678860400633	58.8750587826695	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	15.4582578980901	4.79453718407182	0	31.2771712182261	42.4645694792313	5.02263331374133	22.6825260721357	0	46.92	0	4.79453718407182	0	11.9490205584995	10.5957378438106	28.108643699613	0	6.06636706846161	42.4742225176035	23.7313626511789	16.5849184111797	2.13705735071806	6.0981980749396	17.0845003464349	3.4795939888301	4.1613627138098	0.637781872008063	13.6209331433914	1.84473765432099	4.21361263332494	0	0.157894736842105	24	1	4	0	1	1	2	1	3	3	1	5	2	0	0	0	4	4.7633	98.0707	4.41930306028756
CHEMBL3976645	CC(C)n1c(/C=C2/C(=O)Nc3ccc(F)cc32)nc2ccccc21	13.5889285822736	-0.367118029310489	13.5889285822736	0.181198297220122	0.717339847389981	321.355	305.227	321.127740352	120	0	0.25600384936967	-0.321894881725832	0.321894881725832	0.25600384936967	1.20833333333333	2	2.79166666666667	19.1421448740831	10.0674355250716	2.25339063917632	-2.10973536065401	2.33946154279891	-2.06124945399536	6.34361206930618	-0.110328675454578	1.93729553959807	1001.01458940185	16.8445705037617	13.3767923771796	13.3767923771796	11.5417138956582	7.84316741095471	7.84316741095471	6.12450953466046	6.12450953466046	4.17753637552103	4.17753637552103	3.14030265258822	3.14030265258822	-2.95	459405.723330073	14.6302144700274	5.30063515219066	2.20535554546819	138.180079933097	9.88388825179769	11.6416253390458	0	0	5.90717972935151	0	4.79453718407182	9.37439356862203	0	0	12.1327341369232	50.2553298485232	17.2926785955285	16.6065059653018	9.18495223174664	34.2770920761707	0	9.55107816873857	0	19.8893152285292	5.31678860400633	59.6696463099741	0	0	5.31678860400633	10.0778013223584	0	0	15.4582578980901	4.79453718407182	5.8172208410459	31.2771712182261	42.4645694792313	0	22.6825260721357	0	46.92	0	9.18495223174664	0	17.7662413995454	22.6483467944497	11.0334014352325	12.1327341369232	12.1423871752955	24.2654682738464	28.7153411721261	0	15.6652220441028	0	16.9443713781809	2.76646510456034	3.51117409926934	0.08327407197447	12.3236121500687	1.73671296296296	4.13583485554716	0	0.157894736842105	24	1	4	0	1	1	2	1	3	3	1	5	2	0	0	0	4	4.249	93.0187	4.68151927482548
CHEMBL3954580	CC(C)n1c(/C=C2/C(=O)Nc3ccccc32)nc2ccccc21	12.3154938271605	-0.075405328798186	12.3154938271605	0.075405328798186	0.724178381025234	303.365	286.229	303.137162164	114	0	0.256002044657141	-0.321894881769665	0.321894881769665	0.256002044657141	1.08695652173913	1.82608695652174	2.65217391304348	16.1500228174851	10.0720532588892	2.24251688013042	-2.10943260082067	2.33139315379999	-2.06116951603845	6.34346104643587	-0.110328493816996	1.93711723888019	950.158058803076	15.9743270157587	13.07617817336	13.07617817336	11.1478670455408	7.74350157192714	7.74350157192714	5.98018758992015	5.98018758992015	4.12298641280581	4.12298641280581	3.1189768911374	3.1189768911374	-2.88	325295.232285872	13.7603060308186	5.08973604329575	2.14443910550768	134.01454453017	9.88388825179769	5.82440449799993	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	30.331835342308	38.1225957116	17.2926785955285	16.6065059653018	4.79453718407182	34.2770920761707	0	9.55107816873857	0	19.8893152285292	5.31678860400633	59.9187925373898	0	0	5.31678860400633	5.68738627468356	0	0	15.4582578980901	4.79453718407182	0	31.2771712182261	48.5309365476929	0	22.6825260721357	0	46.92	0	4.79453718407182	0	11.9490205584995	5.57310453006927	28.108643699613	0	0	48.5405895860652	29.7977297196405	4.98397852094721	2.16324074074074	0	17.0268425610985	2.90590954900479	4.48093232972201	0.732977135298565	16.0524469849668	1.8900462962963	4.24760440287226	0	0.157894736842105	23	1	4	0	1	1	2	1	3	3	1	4	2	0	0	0	4	4.1099	93.0607	4.42481215507234
CHEMBL3394738	CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1	12.7368020323573	-3.7116115152198	12.7368020323573	0.056555012930922	0.504194743948489	425.47	406.318	425.115775088	154	0	0.286857079010657	-0.449289692796585	0.449289692796585	0.286857079010657	1.16666666666667	2	2.66666666666667	32.2279170437594	10.275001965359	2.20677778667995	-2.05516548188288	2.2093858827716	-2.22369720668042	7.91114879086814	0.092452188764029	1.44314822763237	1273.48857686594	21.3027541405048	16.310705307402	17.1272018883297	14.3413737241803	9.20330439331172	10.6864676409061	6.94530166221948	8.89498427918809	4.50193774928747	6.19545315850279	2.80657735870279	3.95009312680604	-3.53	8602827.80187469	19.7720436028012	7.71192193603811	3.81122221770135	172.229607983712	9.73393954105968	4.89548347551778	11.3432675605167	9.8372531364175	5.90717972935151	0	19.4442971611114	8.41779698432894	5.09868180830104	0	0	38.1129426732277	30.018595758452	29.527855019505	17.6294851054541	26.713677221876	0	25.065230389347	0	36.2250385854773	0	66.7038615456347	0	0	5.31678860400633	0	0	0	34.0734184990211	16.3820095423301	0	36.1380278263239	69.4578040200007	0	10.969244356107	0	119.98	15.744432865769	13.2123341684008	0	28.1378116049705	11.2769481364907	5.3862242144648	30.8537413549139	29.0777477121431	13.8474743993812	20.3834274542018	4.41715093705335	32.5228866505849	0	20.5764710375621	7.5597966201312	1.03618253903646	-0.231333280515539	6.4593010033661	7.25428280679961	3.95069080492157	-3.7116115152198	0.2	30	1	9	0	0	0	0	4	4	8	1	10	6	0	0	0	4	2.763	107.48	7.3767507096021
CHEMBL3764561	CC(C)n1cnc2c(NCCCCCCC(=O)NO)nc(N)nc21	10.8834780721947	-0.340076989751377	10.8834780721947	0.22445915177562	0.312301066923781	335.412	310.212	335.20697304	132	0	0.242828618179025	-0.368042775097541	0.368042775097541	0.242828618179025	1.29166666666667	2.04166666666667	2.75	16.4669147408894	10.132788160662	2.12920723265442	-2.09375742628563	2.21952973017029	-2.17245195369807	5.83712079172444	-0.128815420021478	1.85695841161688	683.757558277092	17.526733258566	14.1190077626518	14.1190077626518	11.5240758054532	8.19445085288388	8.19445085288388	5.97418370814441	5.97418370814441	3.7428195320976	3.7428195320976	2.46133284556899	2.46133284556899	-2.42	260290.874660071	17.9264504907656	8.4371502510222	4.54129443346633	140.189974061594	15.6175557289599	0	16.981740716219	11.855519010338	0	0	10.0017902088491	10.4640751190684	9.96795704189442	0	12.841643245852	26.6891176452333	19.0074188579865	6.32732007476454	10.0017902088491	28.837259726557	0	24.9991318087542	0	51.9934233431593	17.5952124870811	6.32732007476454	0	0	16.5305526792897	11.7662020588215	0	0	37.1782243706744	4.79453718407182	0	51.9934233431593	6.32732007476454	0	11.163877938384	0	130.98	0	4.79453718407182	0	17.897359839486	12.238684400761	43.3919208360006	0	11.8074166728857	4.56709964779136	34.1161985662292	10.9409205019395	1.96305429576544	0	23.7943422565613	11.6723906093999	8.88861647879502	0.533973165206967	0.243769413282366	5.70996513208679	4.86055531556895	0	0.6	24	5	9	0	0	0	0	2	2	8	4	9	9	0	0	0	2	1.8572	91.6243	5.16367588429325
CHEMBL4095596	CC(CCCCCC(=O)NO)n1cc(-c2ncnc3[nH]ccc23)cn1	10.953610180019	-0.328065878407759	10.953610180019	0.267565875115478	0.331245107335091	342.403	320.227	342.180423944	132	0	0.24282861818494	-0.34603466394432	0.34603466394432	0.24282861818494	1.36	2.24	3.08	16.4669140896783	10.083973574426	2.11739024251222	-2.11243827015087	2.25364574297004	-2.17260413064851	5.89470929378112	-0.128816837284956	1.57612676783313	840.405661032708	17.6480536021256	14.1439517890342	14.1439517890342	12.1858718480016	8.44312480917703	8.44312480917703	6.15458703183871	6.15458703183871	4.33094598236123	4.33094598236123	2.89405758914783	2.89405758914783	-2.74	802759.630531721	17.095038661274	7.88855853533215	4.02580751828176	144.805045147663	4.98397852094721	11.9744972955323	0	5.90717972935151	0	0	14.6835931439943	15.4480536400156	5.09868180830104	0	12.841643245852	25.8317475140042	35.8060253014619	11.8907715664615	10.0017902088491	16.940581164584	0	30.212516904409	0	45.0696861434686	0	30.9842178580654	0	11.2573794865455	5.4800965981212	0	0	0	35.8468530604166	4.79453718407182	0	45.0696861434686	30.9842178580654	0	22.290780921778	0	108.72	0	4.79453718407182	0	11.9490205584995	6.42082162292601	47.974067413482	0	11.8074166728857	29.338700718446	26.9743545708333	5.20725302477729	1.9547230095742	0	22.6406003888486	13.910758304483	4.3167056667756	-0.328065878407759	2.23380190215331	11.3100940165	2.12804925673973	0	0.411764705882353	25	3	8	0	0	0	0	3	3	6	3	8	8	0	0	0	3	2.8383	92.8349	5.61798295742513
CHEMBL4072786	CC(CO)(CO)C(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)cc1	12.0102242700609	-1.3927963990622	12.0102242700609	0.136312689890926	0.160329453673847	424.449	400.257	424.152203108	162	0	0.321389180936393	-0.507966250779788	0.507966250779788	0.321389180936393	0.903225806451613	1.41935483870968	1.96774193548387	16.5395745604997	9.93310170577637	2.33654907873108	-2.21396249760741	2.20505137073911	-2.38246039826745	6.02095659509072	-0.149480254959263	1.94926946670823	979.5928102	22.8551603833121	16.9333663152297	16.9333663152297	14.7513692023348	9.39472437397529	9.39472437397529	7.06521402322732	7.06521402322732	4.35122026452751	4.35122026452751	2.24369242545456	2.24369242545456	-3.68	5550008.93846655	23.5974984838329	10.9140582993287	7.25564331331788	179.412518040146	25.1629725331629	22.6731790076208	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	36.4175084875142	54.4681486705988	6.07602010683388	13.2137639290258	34.7520469013065	23.9045904479846	0	0	5.41499046939678	6.92373719969062	13.2137639290258	83.6450647232447	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	45.3924237427054	9.58907436814364	5.41499046939678	18.0506401830846	72.5181617398507	0	12.1520402136678	0	124.29	30.3813046327394	30.0151839475065	0	17.258188538224	5.563451491697	11.6394715985309	49.4172657940387	30.3414883806803	0	0	4.73686295380005	5.15041188982504	0	23.9750744391781	37.5328230337629	0.016995584032533	-1.02917777205955	12.6292746554804	6.84325422370539	0.298010612741831	0	0.166666666666667	31	4	7	0	0	0	2	0	2	7	4	7	9	0	0	0	2	3.0261	116.2492	5.28232949699774
CHEMBL4091938	CC(CO)(CO)C(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)C(C)(CO)CO)cc2)cc1	12.1470935737682	-1.42049246345186	12.1470935737682	0.207655282483519	0.083413335281329	540.565	508.309	540.199547224	208	0	0.321389180936393	-0.507819387863407	0.507819387863407	0.321389180936393	0.666666666666667	1.02564102564103	1.38461538461538	16.5438571240367	9.93283135026707	2.34559519353665	-2.21400269334386	2.21925284867166	-2.38246615596387	6.02112431584202	-0.150442881745179	1.93513834427682	1215.71951160839	29.0538309960614	21.6112900540304	21.6112900540304	18.477861261417	11.8730523251413	11.8730523251413	9.30912488285356	9.30912488285356	5.73952838928987	5.73952838928987	2.71457694205413	2.71457694205413	-4.09	215246369.532757	31.1296772602319	14.1702450370841	9.00865157453018	225.306529693876	35.0063628818036	28.0881694770175	5.78324494636494	0	0	11.9386105759037	14.3836115522155	0	0	0	36.4175084875142	61.3918858702894	6.07602010683388	26.4275278580517	49.3899744340191	29.8738957359364	0	0	10.8299809387936	13.8474743993812	26.4275278580517	83.6450647232447	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	69.6820203545238	14.3836115522155	10.8299809387936	24.9743773827752	72.5181617398507	0	12.1520402136678	0	170.82	54.9793643191139	39.916248526419	0	17.258188538224	11.126902983394	6.07602010683388	56.3410029937293	30.3414883806803	0	0	9.4737259076001	10.3314219616251	0	36.3101607357738	47.1253851342316	-1.57322908000867	-1.8976774905301	12.4194675783689	6.62998424850562	0.487820245367095	0	0.275862068965517	39	5	10	0	0	0	2	0	2	10	5	10	13	0	0	0	2	2.2168	142.498	5.25258819211358
CHEMBL4097294	CC(CO)(CO)C(=O)Oc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC(=O)C(C)(CO)CO)cc2)cc1	12.8154269071015	-1.43062794277441	12.8154269071015	0.201143579808621	0.114929338094544	568.619	532.331	568.230847352	220	0	0.321389180936393	-0.426001093800385	0.426001093800385	0.321389180936393	0.585365853658537	0.878048780487805	1.14634146341463	16.5438503823266	9.82345608589029	2.35114671671133	-2.21457440096168	2.24186731811137	-2.38246679538512	6.16216324207929	-0.150442882205071	2.00271159777534	1179.68360050622	30.8467242148749	23.4949744798047	23.4949744798047	19.2387149496789	12.7762194034337	12.7762194034337	10.6910543723024	10.6910543723024	6.64910699408517	6.64910699408517	2.99455198190594	2.99455198190594	-3.96	463305124.639853	33.2475406816224	14.0901859332658	8.51278392929422	238.093305302701	29.8998354869629	22.3290046053614	11.5664898927299	0	0	11.9386105759037	19.1781487362873	0	0	0	36.4175084875142	75.2393602696707	0	31.8425183274484	49.0779842232502	35.6571406823013	0	0	16.2449714081903	27.6949487987625	26.4275278580517	71.8098797447546	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	70.3587379060481	19.1781487362873	16.2449714081903	38.8218517821565	60.6829767613606	0	12.1520402136678	0	167.66	66.1775997348756	39.6042583156501	0	11.4990236665678	11.126902983394	0	76.2644974999445	24.2654682738464	0	0	9.4737259076001	10.3893303383213	0	49.9310249367391	37.2447120364475	-2.98444966739341	-2.01493777221905	12.4117121613873	5.6266659978622	3.47927530218831	0	0.354838709677419	41	4	10	0	0	0	2	0	2	10	4	10	14	0	0	0	2	2.3702	150.5742	5.44129142946683
CHEMBL498529	CC(COC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12)O[N+](=O)[O-]	12.211302993343	-0.904740190765624	12.211302993343	0.183249600511054	0.394605034478683	376.796	359.66	376.082599324	136	0	0.312699826418603	-0.462880948385102	0.462880948385102	0.312699826418603	1.19230769230769	1.96153846153846	2.69230769230769	35.4956916918117	9.99470656409116	2.1944726740135	-2.14117142536956	2.29937965238607	-2.23256679341815	6.31418386488357	-0.767459002384859	1.77417243364865	984.28161810352	18.8445705037617	14.1923284555321	14.9482574015505	12.3462443482985	8.03569732092188	8.41366179393111	6.11128783133832	6.5477236118103	4.16461391171391	4.39971101450165	2.80080868445679	2.97291170840966	-2.8	727190.036356062	18.0049886621315	7.21005896635449	3.72344140080233	153.492438298278	14.5584300584839	12.7108483522612	0	0	5.08661904293254	5.96930528795185	4.79453718407182	0	0	10.1143182687656	23.7336740271557	43.6763941649247	26.8284831779034	5.91790604616139	19.455607764541	39.3760950423465	0	4.98397852094721	0	25.8693468332909	6.60688196451292	57.0986054849736	0	0	0	0	0	11.6009398902325	28.7507512040928	14.3689887216085	10.1143182687656	25.3288319372396	36.3982024107697	5.02263331374133	21.8058498641621	0	94.46	23.0777967647941	14.9088554528374	0	6.60688196451292	5.02263331374133	27.3693013558591	6.92373719969062	6.92373719969062	36.3982024107697	9.82156710468384	16.3378028440326	5.11159206864564	6.06359027373862	30.0932719747448	12.0410297248947	2.63426262273599	-0.986564958287843	11.3030419456773	-0.817513945220614	3.0017347375158	0	0.277777777777778	26	1	7	0	0	0	2	1	3	5	1	8	6	0	0	0	3	4.218	97.7301	4.31875876262441
CHEMBL3398539	CC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12	10.6909266201643	-0.427640246040769	10.6909266201643	0.017729959267658	0.401569015917673	351.431	334.295	351.104147784	126	0	0.26907545657864	-0.355906210945644	0.355906210945644	0.26907545657864	1.04	1.72	2.44	32.0920470767444	9.99747711591435	2.10737521701155	-2.18770625037322	2.23899959692335	-2.30499859609957	7.80082366613632	-0.384428624675713	1.70366727393666	920.110339951692	17.8111903089421	13.6001616971671	14.4166582780948	12.0417138956582	7.84031426312311	8.24856255358697	5.69250903141746	6.10075732188132	3.97346043597664	4.19337363879037	2.73610444722457	3.03073227271896	-2.99	502142.622055915	16.8534115939128	7.27288910823313	3.92001337666694	150.376468537407	10.6335772080127	0	5.11243688472476	0	5.68738627468356	0	10.1143182687656	0	0	0	42.4645694792313	47.6102447002871	17.8201204116068	10.9651518779656	4.92331104881767	39.4775313060682	0	5.31678860400633	0	12.9655780288386	5.31678860400633	82.4078075135403	0	0	10.6335772080127	11.3747725493671	0	12.2178734430467	10.0357479335424	0	10.1143182687656	18.5290295205356	66.7300377530777	0	10.7724484289296	0	67.2	4.92331104881767	10.1143182687656	0	11.7292271038315	10.7998231594083	5.563451491697	22.9051825658528	12.1327341369232	25.1228384050754	34.8990454818591	12.2178734430467	0	5.36330183925422	10.2632863741236	19.839690359552	1.90992613332933	0	20.5765839547619	0	2.04721133897902	0	0.105263157894737	25	2	5	0	0	0	3	0	3	3	2	6	4	0	0	0	3	4.7956	104.8158	4.85698519974591
CHEMBL409	CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	13.0060841991421	-4.86087178576823	13.0060841991421	0.342865035030439	0.560412076086855	430.379	416.267	430.061040808	154	0	0.417261094198601	-0.379204873151368	0.417261094198601	0.379204873151368	1.17241379310345	1.75862068965517	2.27586206896552	32.2278745035264	10.0576068116546	2.37693331482594	-2.22343040238298	2.33395109381566	-2.45399021363245	7.91126082226139	-0.137475220566699	2.25375637222862	1072.52044959174	22.0351694270032	14.7878369104062	15.6043334913339	13.2590040329726	7.8963537672622	9.54861899358236	6.31090934378718	8.30048475138016	3.83628404436285	5.76883505859056	2.38059579190757	3.96913060207699	-2.97	1088825.87550781	22.3204926481025	7.8059488121745	5.30380709291795	162.863887722749	10.423315998847	5.8172208410459	15.4383039474012	0	5.90717972935151	6.17629851744348	4.79453718407182	12.8082120320038	18.433136697763	0	0	49.3883066789219	5.68738627468356	27.8444613784508	35.8805217539407	21.4318191404526	5.26189155473849	0	0	23.5965700036356	11.0696422107531	59.4086933036712	0	6.06922131279227	5.31678860400633	23.2490464653828	0	0	30.7854085262516	20.8080888379328	17.1483337085767	18.0506401830846	47.360052954749	0	0	0	107.26	50.2187596253829	35.8805217539407	0	10.5828697502013	6.06636706846161	43.3219396104603	6.06922131279227	0	5.31678860400633	0	5.26189155473849	76.6392173691963	0	11.9381079482987	21.0615495104372	-4.86316290429496	-3.05961055603086	7.40335599705345	-4.86087178576823	0.872742150100781	-4.21466106232565	0.222222222222222	29	2	6	0	0	0	2	0	2	5	2	11	5	0	0	0	2	2.87958	93.8653	4.21688286250953
CHEMBL1689494	CC(OCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1ccccc1	12.2102633256394	-0.149413475266651	12.2102633256394	0.059167847694634	0.439497842300724	312.329	296.201	312.122240372	118	0	0.462344941821401	-0.739362424601715	0.739362424601715	0.462344941821401	1.04347826086957	1.69565217391304	2.43478260869565	16.5105893375691	10.1316139400309	2.19173914325172	-2.13266587740668	2.15107669999915	-2.4398549578072	5.6683640096364	-0.671786322375952	1.71341715713678	811.034451093191	16.2338400397525	12.5469951309743	12.5469951309743	11.1647037979464	7.19156562375065	7.19156562375065	5.02032852532712	5.02032852532712	3.51713549302689	3.51713549302689	2.25092068550054	2.25092068550054	-2.93	222640.4176419	14.9845633543557	6.45036799075646	3.13958836701754	132.472280601384	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	42.4645694792313	18.5535557598492	10.9114779977217	6.1039663877483	14.3123815249663	16.981740716219	0	5.09868180830104	0	13.0277035874389	12.0476053515058	70.5752611574061	0	0	14.8923071751726	5.94833928098649	0	0	11.8294985558005	4.73686295380005	10.4145060495546	18.5911550791359	54.5973036161545	0	11.0334014352325	0	88.03	0	10.4145060495546	0	29.8165238514668	9.57551857116628	5.563451491697	0	24.2654682738464	37.2555725419987	10.4154704123074	4.73686295380005	6.20786895313681	0	0.423304516250945	30.4868335069846	1.48369385768286	-0.098183631477282	16.1801201273541	-0.149413475266651	1.96577614533468	0	0.1875	23	1	7	0	0	0	2	1	3	5	1	7	5	0	0	0	3	1.6488	84.0947	5.0939660006514
CHEMBL83	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	5.87098820026174	0.692414393800577	5.87098820026174	0.692414393800577	0.450572678996678	371.524	342.292	371.224914548	144	0	0.118903331230501	-0.492264494470921	0.492264494470921	0.118903331230501	0.714285714285714	1.25	1.78571428571429	16.4775640738015	9.8807668218032	2.12493951247835	-2.16810574498523	2.34357685611061	-2.18894872443796	5.98085220926278	0.261150574406325	1.99594737729279	880.735533510235	19.7693739456852	17.0596859981782	17.0596859981782	13.6858718480016	9.90684881871516	9.90684881871516	7.11527262155871	7.11527262155871	4.79026590828731	4.79026590828731	3.34842011226657	3.34842011226657	-2.84	2692338.48996718	19.9087945757536	9.91099361735453	5.11364381338392	168.648904314324	9.63677268465053	12.3563937977968	0	0	0	0	0	0	0	0	79.7201420212299	60.4854632604331	6.54475640591258	0	4.73686295380005	11.1462090601385	0	4.89990973085048	0	13.3445588226166	27.2469823357799	101.619493433554	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	32.1468920666304	0	0	30.0349132977076	84.9291389584626	0	11.1462090601385	0	12.47	0	0	0	0	6.60688196451292	18.7150898621225	27.8365635352295	0	0	110.848129854358	4.73686295380005	5.87098820026174	0	2.12301616756794	0	6.36918712610542	0.912751165280927	29.8205956246751	0.967586400492244	3.82625520882483	4.10962010679182	0.230769230769231	28	0	2	0	0	0	3	0	3	2	0	2	8	0	0	0	3	5.99610000000001	119.582	5
CHEMBL4159881	CC/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1OC	12.2306845749982	-0.188687386864244	12.2306845749982	0.188687386864244	0.645767797379977	388.471	364.279	388.189926008	148	0	0.247640529697809	-0.494495660724039	0.494495660724039	0.247640529697809	1.27586206896552	2.13793103448276	2.96551724137931	16.4664701997931	10.0109420824508	2.21569460004414	-2.30697444759863	2.37994816051581	-2.2517394353473	6.03390835257405	-0.111478622295297	1.81178041487522	1077.66093864364	20.2169677028779	16.6827169148804	16.6827169148804	14.2070398980568	9.86651705517951	9.86651705517951	6.95068814404584	6.95068814404584	5.06426951294636	5.06426951294636	3.70485662989803	3.70485662989803	-3.41	5462693.2391589	18.9303669566513	8.30570128969224	3.78352696509425	169.783265846407	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	31.1988585119093	43.0346706042321	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	26.1862020684686	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	25.3288319372396	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	42.5280089846067	17.3268578732144	13.4371176160421	25.1324914434477	44.4501236505977	4.73686295380005	5.48757397963522	0	23.493494915962	3.7876800149072	3.86795114461688	1.21765066533194	12.1624436202991	7.85995502791866	2.87157614536794	1.58500781929444	0.260869565217391	29	1	6	0	1	1	2	1	3	5	1	6	5	0	0	0	4	4.6274	115.9197	5.19997064075587
CHEMBL4168303	CC/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.5272761282862	-0.189407813923957	12.5272761282862	0.042069418242759	0.551289400238755	444.535	416.311	444.216140756	170	0	0.247640533212649	-0.485667738542669	0.485667738542669	0.247640533212649	1.3030303030303	2.21212121212121	3.06060606060606	16.5455587780733	10.0108170654566	2.23615792019154	-2.30779163407804	2.3872650701864	-2.25269495478887	6.03420811084471	-0.111486314782873	1.58485294103601	1187.37059507057	22.6227450968138	18.7896358180936	18.7896358180936	16.2246779882618	11.5878178752285	11.5878178752285	8.35001368866515	8.35001368866515	6.02589753870651	6.02589753870651	4.41887497338645	4.41887497338645	-3.45	64563592.7147747	21.3985655460076	9.58403247011005	4.54400754475855	192.985806265575	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	31.1988585119093	43.0346706042321	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	38.710990079143	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	31.7496535601656	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	48.9488306075327	11.2508377663806	12.4033401815984	25.1324914434477	44.4501236505977	9.4737259076001	11.6904763559373	0	23.9556705269471	3.86918181006971	3.87420426365859	1.24340862283593	12.2768740770847	8.66275730700112	4.09409370313223	0	0.346153846153846	33	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	4.7865	129.2197	4.84496777120903
CHEMBL4162882	CC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC	12.1852300295437	-0.190354053530911	12.1852300295437	0.190354053530911	0.676849491688488	374.444	352.268	374.174275944	142	0	0.247640529697809	-0.494495660724039	0.494495660724039	0.247640529697809	1.28571428571429	2.14285714285714	2.96428571428571	16.4664692078795	10.1363603220117	2.23119850419396	-2.20395804811265	2.38562699375149	-2.15529771521146	6.03442465078201	-0.111478448287866	1.79734920773917	1061.58615062531	19.5098609216914	15.9756101336939	15.9756101336939	13.7070398980568	9.36651705517951	9.36651705517951	6.59713475345256	6.59713475345256	4.8411823335163	4.8411823335163	3.50949020587039	3.50949020587039	-3.41	3985355.12554096	17.9767429944584	7.68049833284217	3.28807812390854	163.418323732011	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	31.1988585119093	36.6138489813061	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	19.7653804455426	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	18.9080103143136	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	41.7945736363642	11.6394715985309	13.4371176160421	31.1988585119093	38.3837565821361	4.73686295380005	5.46757397963522	0	23.3516862038408	3.77070470626522	3.84111228407266	1.20725971882989	12.0766492608886	6.69390942991464	2.84356216199682	1.58087558788948	0.227272727272727	28	1	6	0	1	1	2	1	3	5	1	6	5	0	0	0	4	4.2373	111.3027	5.2298847052129
CHEMBL4171518	CC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.4818215828317	-0.191074480590624	12.4818215828317	0.04069200777444	0.584506773395122	430.508	404.3	430.200490692	164	0	0.247640533212649	-0.485667738542669	0.485667738542669	0.247640533212649	1.3125	2.21875	3.0625	16.5455568120204	10.1325076362988	2.24605005692346	-2.21395020978197	2.39224383492959	-2.18366818933199	6.03472477591417	-0.111486141710721	1.57332746830818	1171.06080411415	21.9156383156272	18.082529036907	18.082529036907	15.7246779882618	11.0878178752285	11.0878178752285	7.99646029807188	7.99646029807188	5.80281035927644	5.80281035927644	4.22350854935881	4.22350854935881	-3.45	41818954.7951865	20.4525438826242	8.9621309103663	4.03367536092245	186.620864151178	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	31.1988585119093	36.6138489813061	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	32.290168456217	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	25.3288319372396	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	48.2153952592902	5.563451491697	12.4033401815984	31.1988585119093	38.3837565821361	9.4737259076001	11.6586420364107	0	23.8138618148259	3.85220650142773	3.84736540311438	1.23301767633388	12.1910797176742	7.50441379711877	4.06607971976111	0	0.32	32	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	4.3964	124.6027	5.01818139282934
CHEMBL1922160	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	12.913313387075	-0.821854229882033	12.913313387075	0.124468080978027	0.164541670408026	597.796	550.42	597.345423604	234	0	0.305999771175966	-0.458502283603612	0.458502283603612	0.305999771175966	0.886363636363636	1.47727272727273	2.11363636363636	16.6969133049677	9.72754561357962	2.50397225057198	-2.45134048157856	2.49974773025284	-2.51013712932337	5.69902105729757	-0.156605140212394	1.01514265533801	1332.67249637818	30.5640563966823	25.9823568416968	25.9823568416968	21.6521983431904	16.2992081360706	16.2992081360706	11.7358909091202	11.7358909091202	8.62268551926113	8.62268551926113	6.52492843266899	6.52492843266899	-3.61	11958652516.3761	31.8035445003256	16.4587009573477	8.30471982098218	262.315230151745	19.3171162562409	12.2079327754966	11.4990236665678	6.79294230609983	0	5.96930528795185	9.6944469149223	0	0	0	91.4851031186004	74.6262101037253	31.4700813100605	0	24.1116534403127	5.96930528795185	0	4.89990973085048	0	95.4235678627432	13.3376987120124	107.821003039227	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	47.5632147303	16.0761565437844	0	81.7559408355801	96.694100055833	0	0	0	68.23	12.2079327754966	9.90106457891253	0	31.142816092287	6.42082162292601	80.661190822269	5.57310453006927	0	18.2184072821294	84.7262351741754	14.2105888614001	17.2915167916998	0	15.3488402804008	11.0682122305908	3.49794140266229	1.08830196845768	4.23234091155226	34.1707292743476	4.13545047362212	0	0.447368421052632	44	1	6	1	3	4	1	0	1	6	1	6	15	0	1	1	5	7.77740000000001	175.540799999999	4.72124639904717
CHEMBL4549879	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	15.2290555557099	-1.30106819137803	15.2290555557099	0.094716160100974	0.162361892739357	591.768	545.4	591.347235172	232	0	0.340723078679381	-0.477497022833902	0.477497022833902	0.340723078679381	0.906976744186046	1.55813953488372	2.23255813953488	19.1422210884474	10.0769407555589	2.28640769423101	-2.36157797471751	2.37898211323853	-2.48592296491622	5.93333283498733	-0.131150787965617	1.16977405651373	1398.04237033669	30.6058727599392	25.4787749172817	25.4787749172817	20.9010859031649	15.9971128752268	15.9971128752268	11.6044071977059	11.6044071977059	8.28595727181327	8.28595727181327	5.65828470395059	5.65828470395059	-3.68	5958345323.10022	32.2383786507338	16.2441281545701	9.15178435323467	253.914713485135	19.473446504333	11.3806723327429	0	11.335970121252	0	5.96930528795185	9.58907436814364	9.18495223174664	0	0	62.6423227094719	63.4993071203313	50.2247558618021	11.2040869922998	19.0860168106592	28.466796224068	0	9.46700937864183	0	90.0154375039507	31.0789353545008	76.3896982582548	0	0	10.328700122751	10.0778013223584	0	0	52.6290474144362	4.79453718407182	5.8172208410459	100.37342617972	59.5802355336114	0	10.9029249320811	0	82.85	17.2153165208983	19.4901389470562	4.39041504767482	22.8986962646613	43.8039342388761	57.7873946063341	25.1048538859267	6.06636706846161	14.3669191094923	43.3798578406939	0	17.041216075484	0	40.9253458370676	9.55591647086506	-0.039712674958329	-1.68937092957715	2.97918500977128	26.67735186551	4.21673501250426	0	0.514285714285714	43	1	7	1	1	2	1	1	2	5	1	8	16	1	1	2	4	7.41180000000001	171.4533	4.46344155742847
CHEMBL460205	CC1(C)CC(=O)c2cc3n(c2C1)CCc1cc(Br)ccc1-3	12.4642275027295	0.082539498824221	12.4642275027295	0.082539498824221	0.683029542428795	344.252	326.108	343.057176296	108	0	0.16475258101914	-0.343507230164554	0.343507230164554	0.16475258101914	1.14285714285714	1.95238095238095	2.76190476190476	79.9187311385922	9.76052416579275	2.35005916193536	-2.30414756007717	2.40975276559145	-2.28166547682264	9.10300345181924	0.090971672180944	1.92489204497667	769.765782464279	14.7756564030094	12.3712545604777	13.9572510995924	9.94429022420443	7.48969883712192	8.28269710667927	7.03399734089061	7.9496728696823	4.74208020232746	5.2353318410445	3.79630735302473	4.20480326632704	-1.35	82711.380028594	13.3224412671959	4.32534045923144	2.01534040689204	132.84457354697	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	35.8437853657922	42.0191864123306	39.9530565177619	0	4.79453718407182	21.7131888443143	0	4.56709964779136	5.41499046939678	39.6546956740719	0	45.5590187679213	0	11.2573794865455	0	0	0	15.9299438979493	10.3503445941563	19.3863996517646	5.41499046939678	41.8836641846215	28.7381877896788	0	11.2573794865455	0	22	0	4.79453718407182	0	5.41499046939678	12.2040665692909	29.422570659294	22.5147589730909	0	0	58.6099862189684	0	3.5073366244646	3.55090117162312	12.4642275027295	0	6.16828000335937	0.307233035189385	8.59038288926682	2.70247556584362	5.37582987419026	0	0.388888888888889	21	0	2	1	1	2	1	1	2	2	0	3	0	0	0	0	4	4.6288	87.7045	4.29610704636746
CHEMBL7075	CC1(C)CC(C)(C)c2cc(N/C(S)=N/c3ccc([N+](=O)[O-])cc3)ccc2S1	10.7262808216767	-0.429053613034875	10.7262808216767	0.041635472830389	0.21192866291442	401.557	378.373	401.123168976	142	0	0.269078170651617	-0.334893443610295	0.334893443610295	0.269078170651617	1.18518518518519	1.85185185185185	2.48148148148148	32.16681997418	9.76618827106596	2.3754767136473	-2.41428932497687	2.5092846259602	-2.33254990915774	8.00357490983318	-0.384430234512544	1.80847804822047	905.942884993585	19.8196264773794	15.8149443234054	17.525868095333	12.5552805566404	8.68433171107894	9.94804188750663	7.96727125114611	10.140000315278	4.51427369119517	5.99890968424424	3.64712201138033	5.50129059346787	-1.99	675286.599970159	19.7628167402998	7.20310978937979	4.65070225347052	168.77854016794	5.31678860400633	0	5.16765176957805	0	5.68738627468356	0	10.1143182687656	4.99240473263567	0	24.3906740974041	27.6949487987625	47.7310989263278	27.4626263403421	10.6106973235012	4.92331104881767	46.6204846910328	0	0	4.99240473263567	49.1732668198206	5.31678860400633	58.1423392396938	0	0	5.31678860400633	17.0621588240507	0	24.3906740974041	14.8379852716133	5.41499046939678	10.1143182687656	39.6792219133855	52.3524576873847	0	0	0	67.53	4.92331104881767	10.1143182687656	0	15.8493991972979	10.8550380442616	12.1082078976096	22.591669104138	12.1327341369232	17.8282520178527	62.7656654203407	0	0.219772495606875	6.33443332649342	15.9800709873251	14.3692583637738	2.99385755481882	0	12.4146614282383	1.10291312720849	9.1405882720908	0	0.35	27	1	5	0	1	1	2	0	2	4	2	7	3	0	0	0	3	6.17620000000001	116.8211	5.31875876262441
CHEMBL2441133	CC1(C)CC(N=[N+]=[N-])C2=C(O1)C(=O)c1ccccc1C2=O	12.6193972033258	-0.681892479213908	12.6193972033258	0.020694444444445	0.449759235475767	283.287	270.183	283.095691276	106	0	0.22826529890425	-0.483265477232819	0.483265477232819	0.22826529890425	1.23809523809524	1.85714285714286	2.47619047619048	16.5100252749459	9.79606014225742	2.44112041832685	-2.37857188511598	2.39249927416917	-2.41501166802334	6.26304771812958	0.005852984590013	2.22904389446552	742.285666988983	15.1983061338198	11.6602437850261	11.6602437850261	9.943488886405	6.60252255551646	6.60252255551646	5.73322075794752	5.73322075794752	3.69932955820392	3.69932955820392	2.8224708400597	2.8224708400597	-2.59	55521.2042109402	13.3956971765241	4.46331841976466	2.00493845038386	120.584928258193	4.73686295380005	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	29.3797183994758	25.7994250210925	16.0386146306465	11.6149453592172	14.3259373219437	11.5664898927299	0	0	5.1142501256294	31.9111876624389	0	57.1674813050036	0	0	0	0	0	0	23.2093815328615	4.73686295380005	0	40.9842733738449	40.7119878012013	0	10.4428406460377	0	92.13	11.6428916401316	9.58907436814364	0	22.8987592944553	17.54772460632	0	0	38.1129426732277	0	10.0259617728819	10.2679919525853	5.71977702191988	0	27.9867924855127	3.6910015117158	8.90295418398841	-0.605032596371881	5.92855288643235	0.358214521919879	3.60107331821618	0	0.333333333333333	21	0	6	1	1	2	1	0	1	4	0	6	1	0	0	0	3	3.1975	74.844	5.66756154008439
CHEMBL3114586	CC1(C)CC(Nc2ccc(Br)cc2)C2=C(O1)C(=O)c1ccccc1C2=O	13.1247013311497	-0.547532360166289	13.1247013311497	0.138600298143949	0.772930063316577	412.283	394.139	411.047005536	132	0	0.22833930885194	-0.483117809598279	0.483117809598279	0.22833930885194	1	1.61538461538462	2.26923076923077	79.9187312183403	9.79128570408945	2.445373475624	-2.40044912047278	2.39240783516487	-2.45188879856692	9.10299863489416	0.007496876651162	1.79329079050445	943.983480566295	18.4743270157587	14.505968548294	16.0919650874087	12.3549738267274	8.49334824191465	9.286346511472	7.21632665895852	8.1320021877502	4.71943739075918	5.24810290379741	3.57186302439439	3.83619578091351	-2.4	800004.74207626	17.0359206286393	6.09297337278107	2.86124686286506	159.925710234732	10.0536515578064	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	40.1954121717958	38.1129426732277	27.707830396836	11.6149453592172	14.3259373219437	33.1838200653628	0	0	0	31.9111876624389	5.31678860400633	75.4628284486447	0	0	5.31678860400633	5.68738627468356	0	15.9299438979493	23.2093815328615	4.73686295380005	0	40.9842733738449	64.3359254652507	0	0	0	55.4	5.60105081098369	9.58907436814364	0	23.367495593534	23.1208291363893	10.160105790516	0	24.2654682738464	38.1129426732277	21.2467325019557	4.73686295380005	6.94579905521667	3.42371391681408	26.0825885885933	3.41291973733938	1.62960215917941	-0.175505112538842	14.3895121484883	0.586393022486772	3.8716431510876	0	0.238095238095238	26	1	4	1	1	2	2	0	2	4	1	5	2	0	0	0	4	4.7618	103.4627	5.26680273489343
CHEMBL3114588	CC1(C)CC(Nc2ccc(Cl)cc2)C2=C(O1)C(=O)c1ccccc1C2=O	13.1110902200386	-0.564336201044204	13.1110902200386	0.155404139021864	0.838766157784181	367.832	349.688	367.097521116	132	0	0.228339308851941	-0.483117809598279	0.483117809598279	0.228339308851941	1	1.61538461538462	2.26923076923077	35.4956916665355	9.79128235463176	2.44538419563234	-2.40043134242504	2.39234088419787	-2.45188492981014	6.30261831325572	0.007496917416048	1.79329079050445	943.983480566295	18.4743270157587	14.505968548294	15.2618974943125	12.3549738267274	8.49334824191465	8.87131271492387	7.21632665895852	7.6527624394305	4.71943739075918	4.97141370609867	3.57186302439439	3.69785118206413	-2.59	800004.74207626	16.8557594330283	5.99052286460351	2.80278947053666	156.361428855972	10.0536515578064	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	35.8664081640789	38.1129426732277	28.2577441947449	11.6149453592172	14.3259373219437	28.854816057646	0	0	0	31.9111876624389	5.31678860400633	76.0127422465536	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	23.2093815328615	4.73686295380005	0	40.9842733738449	59.8632059494183	5.02263331374133	0	0	55.4	5.60105081098369	9.58907436814364	0	23.367495593534	28.1434624501306	5.68738627468356	0	36.3982024107697	25.9802085363045	5.31678860400633	16.3378028440326	5.95245659066096	5.95305939547604	26.0577286253242	4.0145646710309	1.51222654947688	-0.222723905405783	13.8509192609735	0.565125661375661	3.84442092886537	0	0.238095238095238	26	1	4	1	1	2	2	0	2	4	1	5	2	0	0	0	4	4.6527	100.7727	6
CHEMBL3114587	CC1(C)CC(Nc2ccc(I)cc2)C2=C(O1)C(=O)c1ccccc1C2=O	13.1310013311497	-0.539754582388511	13.1310013311497	0.130822520366171	0.667443467032122	459.283	441.139	459.033141436	132	0	0.22833930885194	-0.483117809598279	0.483117809598279	0.22833930885194	1	1.61538461538462	2.26923076923077	126.912704436483	9.79128646403536	2.4453714255714	-2.40045263816869	2.39194840689885	-2.45191649376978	14.1119179079759	0.007496892060128	1.79329079050445	943.983480566295	18.4743270157587	14.505968548294	16.6634668394703	12.3549738267274	8.49334824191465	9.57209738750281	7.21632665895852	8.46195887814532	4.71943739075918	5.43860348781795	3.57186302439439	3.93144607292378	-2.15	800004.74207626	17.2731765550389	6.2287107337036	2.93902054427357	165.320000750134	10.0536515578064	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	24.2654682738464	60.7038133002957	26.805293152069	11.6149453592172	14.3259373219437	39.8447467944815	0	0	0	31.9111876624389	5.31678860400633	74.5602912038777	0	0	5.31678860400633	5.68738627468356	0	22.5908706270681	23.2093815328615	4.73686295380005	3.5701822710654	40.9842733738449	59.8632059494183	0	0	0	55.4	5.60105081098369	9.58907436814364	0	23.367495593534	23.1208291363893	9.25756854574896	0	24.2654682738464	38.1129426732277	27.9076592310744	4.73686295380005	7.10959905521667	2.25298829526197	26.0940952001635	3.43041973733938	1.68393029852743	-0.153649556983287	14.6388037135666	0.596236772486773	3.88424315108759	0	0.238095238095238	26	1	4	1	1	2	2	0	2	4	1	5	2	0	0	0	4	4.6039	108.4797	5.04287180232319
CHEMBL3114585	CC1(C)CC(Nc2ccc([N+](=O)[O-])cc2)C2=C(O1)C(=O)c1ccccc1C2=O	13.1322013311497	-0.653273100907029	13.1322013311497	0.017953831740583	0.642231738675221	378.384	360.24	378.121571676	142	0	0.269075038667216	-0.483117809598278	0.483117809598278	0.269075038667216	1.03571428571429	1.64285714285714	2.25	16.6283469080513	9.79124821451575	2.44581817330808	-2.40026119779038	2.39287601453235	-2.45190080253496	6.26467605596335	-0.384429844262652	1.74563388726931	1037.01639989567	20.0516772849483	15.3917142517125	15.3917142517125	13.2656574292504	8.89312117483012	8.89312117483012	7.51341744355473	7.51341744355473	4.95333894226732	4.95333894226732	3.70512066869955	3.70512066869955	-3.48	1961288.12621469	17.9101095186587	6.29790806120242	2.94392726037692	160.71113835159	10.0536515578064	5.60105081098369	11.5424098180211	5.78324494636494	5.68738627468356	0	19.7033926369092	0	0	0	24.2654682738464	25.9802085363045	35.3678450179268	16.5382564080349	19.2492483707614	22.941262442097	0	0	0	31.9111876624389	5.31678860400633	81.1044272015779	0	0	5.31678860400633	11.3747725493671	0	0	28.1326925816792	4.73686295380005	10.1143182687656	40.9842733738449	59.8632059494183	0	0	0	98.54	16.5662026889493	19.7033926369092	0	23.0130410390696	28.8082154110728	0	12.1327341369232	36.3982024107697	13.8474743993812	5.31678860400633	4.73686295380005	5.91571646210265	0	36.476476118092	14.1002758449004	0.971112800664345	-0.450974197326109	12.2203964399933	0.46230930335097	3.72135389488925	0	0.238095238095238	28	1	7	1	1	2	2	0	2	6	1	7	3	0	0	0	4	3.9075	102.4171	5.23732143627256
CHEMBL3114421	CC1(C)CC(Nc2cccc(Br)c2)C2=C(O1)C(=O)c1ccccc1C2=O	13.1357635739481	-0.550856953892668	13.1357635739481	0.140558508125472	0.772930063316577	412.283	394.139	411.047005536	132	0	0.228339308851979	-0.483117809598203	0.483117809598203	0.228339308851979	1.03846153846154	1.73076923076923	2.42307692307692	79.9187312184062	9.79128421571032	2.44551100296415	-2.40053244995688	2.39316424135341	-2.45192947781714	9.10301514753962	0.007496685234061	1.80867808061103	961.233480566295	18.4743270157587	14.505968548294	16.0919650874087	12.3549738267274	8.49334824191465	9.286346511472	7.21978098265246	8.13545651144415	4.69983323479868	5.19308487351572	3.60401286962912	4.00325127711959	-2.4	778534.258208428	17.0359206286393	6.09297337278107	2.86124686286506	159.925710234732	10.0536515578064	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	46.2617792402574	32.0465756047661	27.707830396836	11.6149453592172	14.3259373219437	33.1838200653628	0	0	0	31.9111876624389	5.31678860400633	75.4628284486447	0	0	5.31678860400633	5.68738627468356	0	15.9299438979493	23.2093815328615	4.73686295380005	0	40.9842733738449	64.3359254652507	0	0	0	55.4	5.60105081098369	9.58907436814364	0	23.367495593534	23.1208291363893	10.160105790516	0	24.2654682738464	38.1129426732277	21.2467325019557	4.73686295380005	6.91282322664042	3.46332335500265	26.1018087574536	3.41736418178382	1.61283472957084	-0.180869577769379	14.3862005408479	0.582870606575964	3.87031084656085	0	0.238095238095238	26	1	4	1	1	2	2	0	2	4	1	5	2	0	0	0	4	4.7618	103.4627	5.00568284733036
CHEMBL3114419	CC1(C)CC(Nc2cccc(F)c2)C2=C(O1)C(=O)c1ccccc1C2=O	13.5445769010147	-0.632888203892668	13.5445769010147	0.096160241874528	0.883515512780159	351.377	333.233	351.127071656	132	0	0.228339308852041	-0.483117809598077	0.483117809598077	0.228339308852041	1.03846153846154	1.73076923076923	2.42307692307692	19.1421462161871	9.79126013738351	2.44562328243904	-2.40034170269555	2.39188880540757	-2.45202124371131	6.26464173436624	0.007496071575074	1.80867808061103	961.233480566295	18.4743270157587	14.505968548294	14.505968548294	12.3549738267274	8.49334824191465	8.49334824191465	7.21978098265246	7.21978098265246	4.69983323479868	4.69983323479868	3.60401286962912	3.60401286962912	-2.95	778534.258208428	16.5147750339853	5.79811027815816	2.69357839669404	150.223698032016	10.0536515578064	11.4182716520296	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.39041504767482	0	0	30.331835342308	32.0465756047661	23.2351108810036	11.6149453592172	18.7163523696185	17.2538761674134	0	0	0	31.9111876624389	5.31678860400633	76.8073297738582	0	0	5.31678860400633	10.0778013223584	0	0	23.2093815328615	4.73686295380005	5.8172208410459	40.9842733738449	59.8632059494183	0	0	0	55.4	11.6428916401316	13.9794894158185	0	23.1428756054319	28.8082154110728	0	12.1327341369232	36.3982024107697	13.8474743993812	5.31678860400633	4.73686295380005	19.4486821542271	0	25.9844939426388	3.20736418178382	0.978220807613169	-0.778343733970988	12.3598403480104	0.475727749433106	3.74068121693122	0	0.238095238095238	26	1	4	1	1	2	2	0	2	4	1	5	2	0	0	0	4	4.1384	95.7207	5.10957898119909
CHEMBL2375473	CC1(C)CC(n2cc(C3CCCCC3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O	13.3481528006826	-0.580679051713278	13.3481528006826	0.147762608129671	0.75854300759148	391.471	366.271	391.18959166	150	0	0.228340917600385	-0.483114604992369	0.483114604992369	0.228340917600385	1.03448275862069	1.72413793103448	2.44827586206897	16.5101090166442	9.7921343380493	2.45823364449938	-2.39239416134811	2.43658420741523	-2.40934914004991	6.26152842030855	-0.003247044049135	1.57841590814284	1027.4939684689	20.1729976285079	16.8504782293381	16.8504782293381	13.9442902242044	10.478175093131	10.478175093131	8.98666087760096	8.98666087760096	6.37909501822123	6.37909501822123	4.91553623404207	4.91553623404207	-2.76	6664091.60314801	18.2801164581059	6.645609276428	3.0151310178037	169.487456984645	4.73686295380005	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	48.7413182382793	26.6891176452333	29.6624742240945	17.3088733540657	14.3259373219437	11.5664898927299	0	14.9938698391011	0	69.9332018232304	0	58.6154122254274	0	0	0	0	0	0	32.1614105428147	4.73686295380005	0	90.7420563586328	41.794581247185	0	0	0	74.08	5.60105081098369	9.58907436814364	0	23.367495593534	29.0387351825507	18.5355712407005	19.262464868778	28.9472712089916	20.0443179709943	10.3120669039559	4.73686295380005	7.82026136767073	0	26.4814905050123	8.84266203703704	1.67451778454597	0.235086216776783	6.60497734153622	8.53342118660144	3.89091689415283	0	0.478260869565217	29	0	6	2	1	3	1	1	2	6	0	6	2	1	0	1	5	4.3991	106.795	4.95116991347165
CHEMBL394882	CC1(C)CC2=C(O1)c1ccccc1C(=O)C2=O	11.9698648904006	-0.416064814814814	11.9698648904006	0.404704270597128	0.640091494530316	228.247	216.151	228.078644244	86	0	0.233566185307491	-0.486421343669486	0.486421343669486	0.233566185307491	1.05882352941176	1.70588235294118	2.41176470588235	16.5093687545899	9.86289514925664	2.42424594537358	-2.19894276456168	2.42608025797744	-2.22347946866087	6.51953047607608	-0.111568755721651	2.24053847325827	578.885048148473	12.206742302257	9.74125272933664	9.74125272933664	7.99480048142125	5.6009536313039	5.6009536313039	5.0500410151322	5.0500410151322	3.15157515044405	3.15157515044405	2.41938526402599	2.41938526402599	-1.9	9778.80888983776	10.266512773161	3.06442547586783	1.35031887546523	99.0862641250216	4.73686295380005	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	0	0	24.2654682738464	13.8474743993812	17.54772460632	5.57310453006927	14.3259373219437	17.3256547643861	0	0	0	25.8693468332909	0	40.9654757873097	0	0	0	0	0	0	17.1675407037136	9.53140013787187	0	36.1897361897731	29.8385728039157	0	5.75916487165618	0	43.37	17.1675407037136	9.58907436814364	0	0	23.3165425163484	5.563451491697	0	12.1327341369232	25.9802085363045	0	4.73686295380005	5.80449074074074	0	23.9007983749055	0	1.32244850718065	-0.235995370370369	7.11240457294029	0.501231103552532	3.84462207105064	0	0.285714285714286	17	0	3	1	1	2	1	0	1	3	0	3	0	0	0	0	3	2.362	62.4805	5.78481232794675
CHEMBL441441	CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O	12.349212962963	-0.37395136526833	12.349212962963	0.059537037037037	0.70217981293904	242.274	228.162	242.094294308	92	0	0.228254496047289	-0.483286928745527	0.483286928745527	0.228254496047289	1.05555555555556	1.66666666666667	2.33333333333333	16.5096803446722	9.82178376882908	2.39239878056632	-2.34828124663529	2.37475587936867	-2.35281102392643	6.25781733000178	0.010242257748493	2.15888665994674	593.511206770117	12.9138490834436	10.4483595105232	10.4483595105232	8.49480048142125	6.1009536313039	6.1009536313039	5.37326431983556	5.37326431983556	3.5261383535214	3.5261383535214	2.49251626267846	2.49251626267846	-1.9	13976.8121283261	11.2052776166784	3.54510574981401	1.50477982102101	105.451206239418	4.73686295380005	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	24.2654682738464	26.6891176452333	16.7000075134633	0	14.3259373219437	11.5664898927299	0	0	0	32.2901684562169	0	46.7246406589659	0	0	0	0	0	0	17.1675407037136	4.73686295380005	0	47.4050949967709	35.5977376755719	0	0	0	43.37	0	9.58907436814364	0	22.9267055753697	23.1208291363893	6.42082162292601	0	24.2654682738464	13.8474743993812	0	4.73686295380005	5.72649187452759	0	24.6666742252456	0	1.12746634070295	0.040393518518519	6.94060645786092	1.36930673658352	3.87906084656085	0	0.333333333333333	18	0	3	1	1	2	1	0	1	3	0	3	0	0	0	0	3	2.9087	66.527	4.88605664769316
CHEMBL3422549	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1c2ccccc2c(Br)c2ccccc12	11.5803434035651	-0.95947479686319	11.5803434035651	0.112505702662404	0.303857742010377	563.62	520.276	562.244642716	198	0	0.080256796850819	-0.389871757742494	0.389871757742494	0.080256796850819	0.918918918918919	1.48648648648649	2.08108108108108	79.9187313989475	9.44775776877782	2.57264356395402	-2.61163397819124	2.62666099730303	-2.5729858001285	9.1048997568605	-0.171333751081397	1.44574286429704	1277.39700054807	26.6396174336883	23.1503423625905	24.7363389017052	17.3575557937823	14.0869906545869	14.8799889241442	13.3969790483291	14.1899773178865	10.2174499909851	11.0717868901596	8.33660824237701	9.02810944848339	-1.68	128864397.565992	26.9084223043003	9.50332216630505	4.81135187645857	230.84832424169	10.2130547896814	0	0	0	0	0	0	0	0	0	87.8750099833585	118.076489415559	4.47271951583241	11.2021016219674	10.2130547896814	43.5508608626424	0	0	22.6657930311163	90.7665389809026	0	64.6431276620562	0	0	0	0	0	15.9299438979493	21.4151564116488	0	22.6657930311163	85.1278888506322	59.0796761703592	0	27.6209169646931	0	40.46	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	29.2986358763074	40.8073617266372	0	19.9234945062151	91.308112151548	0	1.1114298236926	3.83037781837971	0	27.8610855909995	-0.078308620445858	0.81250129022433	16.9090693484208	11.2089227778248	11.2615886375708	0	0.529411764705882	37	2	2	2	0	2	3	0	3	2	2	3	5	2	0	2	5	9.2935	160.6226	6.52143350440616
CHEMBL3422547	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1ccc(Br)cc1	11.3351978721468	-0.87833132558579	11.3351978721468	0.147818638417258	0.494260158943736	463.5	424.188	462.213342588	162	0	0.080256091837369	-0.389871757742494	0.389871757742494	0.080256091837369	1.10344827586207	1.75862068965517	2.41379310344828	79.918731264156	9.44775988524584	2.57228605582969	-2.61163222131912	2.62591420468107	-2.57298505538128	9.1029973909279	-0.171333324087225	1.74597823119024	731.580151236115	21.5017892321836	18.840941285832	20.4269378249467	13.3575557937823	11.2536573212535	12.0466555908109	11.1297053368336	12.0453808656253	8.20582820603507	8.7344937190733	6.63489744632193	6.89923020284105	-0.64	1472482.90098467	23.0321711009389	8.12894753369579	4.99375011806075	185.48499517822	10.2130547896814	0	0	0	0	0	0	0	0	0	67.4067514705382	92.7343827966739	4.47271951583241	11.2021016219674	10.2130547896814	22.0059640047832	0	0	22.6657930311163	90.7665389809026	0	40.3776593882097	0	0	0	0	0	15.9299438979493	21.4151564116488	0	22.6657930311163	85.1278888506322	34.8142078965127	0	6.07602010683388	0	40.46	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	29.2986358763074	19.262464868778	0	50.2649828868955	36.7011554970212	0	1.05476315702593	3.45922041097231	0	22.3713865767954	0.042475991352775	0.873252066721999	8.10665295298378	11.1542855899627	11.1879632541851	0	0.692307692307692	29	2	2	2	0	2	1	0	1	2	2	3	5	2	0	2	3	6.98710000000001	125.6106	4.3840499483436
CHEMBL3422550	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1ccc(C(=O)O)cc1	11.3365060877408	-0.991033871882086	11.3365060877408	0.093211609050614	0.52521625842973	428.613	388.293	428.29265976	172	0	0.335178957948558	-0.47763924660485	0.47763924660485	0.335178957948558	1.12903225806452	1.7741935483871	2.38709677419355	16.3657250890485	9.44775981582521	2.57236455631824	-2.61163253649125	2.62592527008475	-2.57298532353729	5.87312072316247	-0.171335797500777	1.72751533838897	818.14311791333	23.0791395013732	19.8184386987866	19.8184386987866	14.2682393963053	11.7424060277308	11.7424060277308	11.5053151456009	11.5053151456009	8.49345729010333	8.49345729010333	6.79781368181436	6.79781368181436	-1.65	3625600.87602592	24.0015418603054	8.36505449933879	5.06339008327283	186.938145539215	15.3195821845221	0	0	0	0	5.96930528795185	0	4.79453718407182	0	0	51.4768075725889	92.7343827966739	0	16.7655531136644	20.1141193685939	12.0453253947857	0	0	22.6657930311163	90.7665389809026	0	41.4683913640743	0	0	0	0	0	0	32.4909890944413	0	22.6657930311163	95.485877526401	30.3414883806803	0	6.07602010683388	0	77.76	17.1714069099192	15.0075919737532	0	16.8963480072552	17.7537181384842	31.246737983401	12.841643245852	30.3414883806803	19.9234945062151	20.7712115990719	5.10652739484071	0	0	11.0053401724467	31.4042119420316	-0.194242838359121	-0.180540909106286	6.63781036039118	10.5224492917245	10.9716386475381	0	0.666666666666667	31	3	4	2	0	2	1	0	1	3	3	4	6	2	0	2	3	5.92280000000001	124.8699	6.99139982823808
CHEMBL3422543	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1ccc(Cl)nc1	11.3188794974368	-0.927376464474678	11.3188794974368	0.128366477923431	0.552390791137195	420.037	381.733	419.259107136	162	0	0.12855260204479	-0.389871757742494	0.389871757742494	0.12855260204479	1.20689655172414	1.93103448275862	2.58620689655172	35.4956969077646	9.44776014293499	2.57229402454964	-2.61163135595851	2.62588574774753	-2.57298516021414	6.2890081238811	-0.171333344610845	1.74597823119024	737.695179163415	21.5017892321836	18.7108046121423	19.4667335581608	13.3575557937823	11.1134545408225	11.4914190138317	10.9924101518092	11.3796588929909	8.0860877374913	8.30966590245589	6.54685179570523	6.65864087818753	-0.9	1472482.90098467	22.777807088222	7.97921473368459	4.88811902164733	181.140361780407	10.2130547896814	5.15310981689279	0	0	0	0	0	4.98397852094721	0	0	57.0113803943598	86.6680157282123	6.19684357161308	11.2021016219674	10.2130547896814	17.6769599970664	0	4.98397852094721	22.6657930311163	90.7665389809026	0	35.12215912396	0	0	0	0	0	11.6009398902325	26.399134932596	0	22.6657930311163	85.1278888506322	24.4055978153702	5.15310981689279	6.07602010683388	0	53.35	11.2021016219674	10.2130547896814	0	11.3328965155582	22.906827955377	24.825916360475	19.262464868778	12.2632106400747	32.0658816815106	25.7551901200191	11.6009398902325	0	5.84488519852241	4.08555566422058	22.7823415771903	-0.224917912968213	0.833339160841727	3.6434113530351	12.552314654606	11.0941814156632	0	0.72	29	2	3	2	0	2	0	1	1	3	2	4	5	2	0	2	3	6.27300000000001	120.7156	6.56066730616974
CHEMBL3422548	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1ccc(F)cc1	13.0896417343799	-0.96036257558579	13.0896417343799	0.111360305083925	0.601128079874999	402.594	363.282	402.293408708	162	0	0.122750018619531	-0.389871757742494	0.389871757742494	0.122750018619531	1.10344827586207	1.75862068965517	2.41379310344828	19.1421447332288	9.44775988471798	2.57229054090553	-2.61163216164726	2.62587902858746	-2.57298509417819	5.49709886719103	-0.171333583874893	1.74597823119024	731.580151236115	21.5017892321836	18.840941285832	18.840941285832	13.3575557937823	11.2536573212535	11.2536573212535	11.1297053368336	11.1297053368336	8.20582820603507	8.20582820603507	6.63489744632193	6.63489744632193	-1.19	1472482.90098467	22.4942058295854	7.81331503759237	4.77142370354432	175.782982975505	10.2130547896814	5.8172208410459	0	0	0	0	0	4.39041504767482	0	0	51.4768075725889	92.7343827966739	0	11.2021016219674	14.6034698373562	6.07602010683388	0	0	22.6657930311163	90.7665389809026	0	41.7221607134232	0	0	0	4.39041504767482	0	0	21.4151564116488	0	28.4830138721622	85.1278888506322	30.3414883806803	0	6.07602010683388	0	40.46	11.2021016219674	14.6034698373562	0	17.1501173566041	17.7537181384842	31.246737983401	24.9743773827752	12.1327341369232	25.999514613049	20.7712115990719	0	13.0896417343799	0	0	22.2755066732231	-0.349257639599606	0.541061705238465	6.28373628631711	10.6449596452522	11.0143515951889	0	0.692307692307692	29	2	2	2	0	2	1	0	1	2	2	3	5	2	0	2	3	6.36370000000001	117.8686	7.08618614761628
CHEMBL3422551	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1ccc(Oc2ccccc2)cc1	11.4335152318671	-0.927799136055809	11.4335152318671	0.122895406458055	0.425274028567528	476.701	432.349	476.329045268	190	0	0.126970624140818	-0.457383851221971	0.457383851221971	0.126970624140818	0.942857142857143	1.6	2.28571428571429	16.4805835523259	9.44775963869858	2.57244843025997	-2.61163252385943	2.62615656000435	-2.57298531004849	5.51707785228308	-0.171334078217728	1.40855076547917	1002.8636661354	25.3217801884925	22.2579764492348	22.2579764492348	16.4131986864481	13.3836069777357	13.3836069777357	12.5623043091943	12.5623043091943	9.19483023741872	9.19483023741872	7.33260550402652	7.33260550402652	-2.1	40475245.4989144	25.9769624692546	9.74729311542142	5.83685236010569	211.788087008149	14.9499177434815	11.4990236665678	0	0	0	0	0	0	0	0	69.6759087779737	104.867116933597	0	11.2021016219674	14.9499177434815	6.07602010683388	0	0	22.6657930311163	90.7665389809026	0	66.2367752146854	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	21.4151564116488	0	22.6657930311163	85.1278888506322	60.6733237229884	0	6.07602010683388	0	49.69	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	36.3249400270428	19.262464868778	0	80.5968182292035	20.7712115990719	4.73686295380005	5.87416155241148	0	0	22.6491179076779	-0.134018501914235	2.43162808537622	17.66611137152	11.0071658024368	11.1725004491585	0	0.5625	35	2	3	2	0	2	2	0	2	3	2	3	7	2	0	2	4	8.01690000000001	144.4266	6.57186520597121
CHEMBL3422538	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1cccc([N+](=O)[O-])c1	11.332350567289	-1.04743090986395	11.332350567289	0.040671591437458	0.420556830285362	429.601	390.289	429.287908728	172	0	0.26952203425559	-0.389871757742494	0.389871757742494	0.26952203425559	1.2258064516129	1.93548387096774	2.61290322580645	16.628277360401	9.44775966030214	2.57238958244338	-2.61163216239312	2.62597551241367	-2.57298542439666	5.53873407021207	-0.384447458435026	1.75428343384401	841.563647800076	23.0791395013732	19.7266869892504	19.7266869892504	14.2682393963053	11.653430254169	11.653430254169	11.4302504451238	11.4302504451238	8.41685216919839	8.41685216919839	6.80303480464273	6.80303480464273	-1.72	3600640.73770195	23.9329588372656	8.32487265901247	5.03538775101073	186.270423295078	10.2130547896814	0	0	0	5.68738627468356	0	10.1143182687656	0	0	0	51.4768075725889	80.6016486597506	12.1327341369232	16.125412670785	15.1363658384991	11.7634063815174	0	0	22.6657930311163	90.7665389809026	0	46.0192581411429	0	0	0	5.68738627468356	0	0	26.3384674604664	0	32.7801112998819	85.1278888506322	30.3414883806803	0	6.07602010683388	0	83.6	16.125412670785	20.327373058447	0	22.4352732596385	17.9021791607844	25.683286491704	24.9743773827752	31.2085115502816	6.92373719969062	20.7712115990719	0	0	0	10.5790366408472	33.3601316499314	-0.67915937251997	0.722543245700435	6.41316627790959	10.2191877000239	10.8850938581075	0	0.692307692307692	31	2	5	2	0	2	1	0	1	4	2	5	6	2	0	2	3	6.13280000000001	124.565	6.8153085691824
CHEMBL3422537	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1ccccc1	11.3136522881012	-0.861696546674225	11.3136522881012	0.155480484147286	0.632016166459238	384.604	344.284	384.30283052	156	0	0.08025609180022	-0.389871757742494	0.389871757742494	0.08025609180022	1.07142857142857	1.75	2.42857142857143	16.2862431856959	9.44775988532414	2.57224693950991	-2.61163226485538	2.62583350721975	-2.57298506190548	5.49526024026853	-0.171333287787406	1.75630986032043	685.64418368579	20.6315457441805	18.5403270820124	18.5403270820124	12.9637089436649	11.153991482226	11.153991482226	10.9888377157873	10.9888377157873	8.13539560392088	8.13539560392088	6.62515604057998	6.62515604057998	-1.12	1037199.66353399	21.5855654882943	7.61058788743464	4.38530541757909	171.617447572578	10.2130547896814	0	0	0	0	0	0	0	0	0	69.6759087779737	80.6016486597506	0	11.2021016219674	10.2130547896814	6.07602010683388	0	0	22.6657930311163	90.7665389809026	0	41.9713069408389	0	0	0	0	0	0	21.4151564116488	0	22.6657930311163	85.1278888506322	36.4078554491419	0	6.07602010683388	0	40.46	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	24.825916360475	19.262464868778	0	56.3313499553571	20.7712115990719	0	0	0	0	22.3045092026263	0.102615136361112	0.887694550552594	10.12971938137	11.2092694661745	11.1995255962489	0	0.692307692307692	28	2	2	2	0	2	1	0	1	2	2	2	5	2	0	2	3	6.22460000000001	117.9106	6.91721462968355
CHEMBL3422540	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1cncc2ccccc12	11.4237580254098	-0.930046060090703	11.4237580254098	0.127824016269859	0.544545092066247	435.652	394.324	435.313729552	174	0	0.08025735157681	-0.389871757742494	0.389871757742494	0.08025735157681	1.09375	1.84375	2.625	16.2862550650658	9.44775919305592	2.57240635713472	-2.61163221808556	2.62606412915444	-2.57298555697328	5.89099889331698	-0.171333507917509	1.53088274002478	984.319356015816	23.2004598449329	20.564890946702	20.564890946702	14.9468721912593	12.4144061975766	12.4144061975766	12.0280164514223	12.0280164514223	9.02196795648505	9.02196795648505	7.32726083718966	7.32726083718966	-1.71	9406367.27957438	23.4482494912356	8.25455805132438	4.38832613294096	193.51876008526	10.2130547896814	0	0	0	0	0	4.98397852094721	0	0	0	63.6095417095121	80.4244213825185	23.3433628493879	11.2021016219674	10.2130547896814	16.8484685357635	0	4.98397852094721	22.6657930311163	90.7665389809026	0	48.2986270156035	0	0	0	0	0	0	26.399134932596	0	22.6657930311163	85.1278888506322	42.7351755239065	0	16.8484685357635	0	53.35	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	35.5983647894046	19.262464868778	0	50.5259358931984	37.8879242569423	0	0	0	4.35382726915885	24.9125610836532	-0.123610502871537	0.836709020481497	8.2064096742104	14.7932032425044	11.1875668795299	0	0.620689655172414	32	2	3	2	0	2	1	1	2	3	2	3	5	2	0	2	4	6.77280000000001	133.2116	5.4089353929735
CHEMBL3342651	CC1(C)CCC[C@]2(C)O[C@]3(/C=C/c4ccc(Cl)c(Cl)c4)C=CC12OO3	6.48659374037681	-1.01782513699924	6.48659374037681	0.059029068449388	0.467435110796158	381.299	359.123	380.094599924	134	0	0.240703050279097	-0.33115115911994	0.33115115911994	0.240703050279097	1	1.8	2.48	35.4982621535623	9.56778042735796	2.6820941365423	-2.63634235663071	2.60184195432698	-2.72528333358916	6.41573185768106	-0.540216268568517	1.68306614196412	772.204812947282	17.924438962994	14.6434460452971	16.155303937334	11.7112558393714	8.62763557854867	9.38356452456713	8.03428723684267	8.84868749032388	5.9369117502397	6.67594102897771	4.45332179048817	4.75985257838666	-0.84	416837.399895032	17.5676839153134	5.57660906874955	2.51907542552596	158.020356654116	4.73686295380005	5.60105081098369	5.60105081098369	5.7871111525706	0	0	0	4.88757095325611	4.88757095325611	0	49.1917413551418	62.1104480175905	5.41499046939678	10.0452666274827	14.5120048603123	29.2778998872989	0	0	5.41499046939678	57.0228892423879	0	52.0358796450661	0	0	0	0	0	23.201879780465	16.989212774538	14.5120048603123	5.41499046939678	45.5971279595469	36.4271615258865	10.0452666274827	6.07602010683388	0	27.69	16.989212774538	0	0	5.41499046939678	10.0452666274827	24.825916360475	0	6.06636706846161	30.3607944574249	26.8472317059058	37.7138846407773	6.48659374037681	12.0631492657068	11.7575138748915	1.04816323439768	-0.126486531306908	-1.01782513699924	5.47550344424195	10.9816855207859	6.55392481012777	0	0.5	25	0	3	1	3	4	1	0	1	3	0	5	2	1	1	2	5	5.95870000000001	99.39	4.67778070526608
CHEMBL3342541	CC1(C)CCC[C@]2(C)O[C@]3(/C=C/c4ccccc4Cl)C=CC12OO3	6.48846348261527	-0.996934208868732	6.48846348261527	0.04609873395971	0.536508742331833	346.854	323.67	346.133572276	128	0	0.2407039037665	-0.331151154054608	0.331151154054608	0.2407039037665	1.04166666666667	1.83333333333333	2.54166666666667	35.4956918050001	9.56778002469368	2.68210871129361	-2.63634466202292	2.6018499510759	-2.72528574693268	6.31570696391445	-0.540216142227263	1.71292098206037	725.349075567684	17.0541954749909	14.3428318414775	15.0987607874959	11.317408989254	8.5279697395211	8.90593421253032	7.88225401959878	8.28945414633939	5.88558531942882	6.22979136733455	4.44108679041313	4.63981424482821	-1.13	288941.491481831	16.344471163465	5.18306570240265	2.15257331068661	147.717090427234	4.73686295380005	5.60105081098369	5.60105081098369	5.7871111525706	0	0	0	4.88757095325611	4.88757095325611	0	49.7235356018325	56.0440809491289	10.4376237831381	0	14.5120048603123	17.6769599970664	0	0	5.41499046939678	57.0228892423879	0	53.0796133997864	0	0	0	0	0	11.6009398902325	16.989212774538	14.5120048603123	5.41499046939678	45.5971279595469	42.4935285943481	5.02263331374133	6.07602010683388	0	27.69	16.989212774538	0	0	5.41499046939678	5.02263331374133	24.825916360475	0	0	42.4935285943481	26.8472317059058	26.1129447505448	6.48846348261527	6.23267683741056	11.7609698601663	0.695393610376249	-0.077740774006181	-0.996934208868732	7.69028765123665	11.0712106437523	6.58011734176206	0	0.5	24	0	3	1	3	4	1	0	1	3	0	4	2	1	1	2	5	5.3053	94.38	4.88605664769316
CHEMBL2237349	CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H](Br)C[C@@H]2[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1	13.790286144546	-0.40637711797682	13.790286144546	0.047323593789368	0.145746586739117	548.606	502.238	547.266106432	196	0	0.312633285657159	-0.456500966167881	0.456500966167881	0.312633285657159	0.914285714285714	1.6	2.28571428571429	79.9187336714207	9.30550420196905	2.82558148805289	-2.74164851942136	2.80886059131266	-2.74690734215542	9.09282667495963	-0.271555114007457	1.48394895586829	1005.56065843464	25.4493829893763	22.9693571335608	24.5553536726756	16.1460486889123	14.2363433524471	15.1520188812388	15.630548194781	16.7358663349521	13.9090632988136	14.9630493914038	11.7589847773831	13.0505897690688	-0.58	48055346.5322277	24.7394771677914	6.88640839689897	2.56471741676314	220.073795096882	9.94411597857734	5.60105081098369	0	0	0	5.96930528795185	4.79453718407182	0	0	0	69.5518170225343	92.2889997297732	16.747886984955	15.9538495424643	14.7386531626492	27.6109341886719	0	0	55.3993736816154	123.102601508375	0	0	0	0	0	0	0	15.9299438979493	27.3164681967803	9.53140013787187	50.2436609548649	112.674376627094	5.15571272675054	0	0	0	58.89	5.60105081098369	10.0017902088491	0	43.2864221746293	17.7537181384842	63.4990796091048	6.42082162292601	0	0	69.5518170225343	4.73686295380005	6.8437936148531	4.27306567302847	13.979816777787	13.5844752354756	0.739834504752956	1.49397412744049	0	10.6790023056598	17.0727044276693	0	0.933333333333333	35	1	4	5	1	6	0	0	0	4	1	5	0	5	1	6	6	7.75100000000001	141.7155	4.38999997633771
CHEMBL168	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	12.7532293372744	-0.553468964472076	12.7532293372744	0.030112653800424	0.409054598991393	456.711	408.327	456.360345396	186	0	0.309742358904621	-0.480805571546668	0.480805571546668	0.309742358904621	0.878787878787879	1.54545454545455	2.21212121212121	16.3682743604198	9.33303493979503	2.68704944781494	-2.70761556934933	2.7526547888722	-2.64641336715784	5.76336408696096	-0.205081369917397	1.59782135553517	884.972600776103	24.2422762081898	22.2604946392774	22.2604946392774	15.1409004041329	13.7614460959598	13.7614460959598	15.0524628818309	15.0524628818309	13.0421266416978	13.0421266416978	10.615816192037	10.615816192037	-0.83	13644195.0385109	23.8906325091119	6.89006539723297	2.86767828968339	201.353803149937	10.2130547896814	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	60.1152850347375	109.036886714728	0	11.5189568571451	15.0075919737532	5.96930528795185	0	0	50.2436609548649	118.778343014843	0	11.6491246369032	0	0	0	0	0	0	22.2863264653816	4.79453718407182	50.2436609548649	112.674376627094	11.6491246369032	0	0	0	57.53	11.3842957573486	15.0075919737532	0	39.0968247808936	11.8358120923228	51.3665729834081	18.4147477759213	0	0	54.5421805046682	0	0	0	12.7532293372744	21.3721973922279	1.67585334844962	0.8066957517307	0	12.6129618405946	16.9457289963895	0	0.9	33	2	3	5	0	5	0	0	0	2	2	3	1	4	0	4	5	7.23360000000001	132.6816	4.13822670328131
CHEMBL3819652	CC1(C)CC[C@]2(C(=O)OCCn3ccc(=O)[nH]c3=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	14.1588114790817	-0.529696826758966	14.1588114790817	0.023007148968063	0.317381912266612	594.837	540.405	594.403272828	238	0	0.327923618918756	-0.463345583438002	0.463345583438002	0.327923618918756	0.976744186046512	1.69767441860465	2.41860465116279	16.5353879810916	9.33296996169678	2.68916191684163	-2.70813810303751	2.75386985283473	-2.6472597782165	5.78466477402514	-0.206021383299704	1.31335322252442	1437.17559800262	31.2169677028779	27.5541536114213	27.5541536114213	20.0010737494391	16.8589287899426	16.8589287899426	17.1867650196703	17.1867650196703	14.4849212653441	14.4849212653441	11.6000137527647	11.6000137527647	-2.15	2026790459.72248	30.8581604111839	9.92414584887939	4.40447372466334	256.432404710681	9.84339034864076	6.60688196451292	0	0	5.55926689505201	11.6590486861553	19.1401525368822	4.79453718407182	0	0	60.1152850347375	109.036886714728	12.2632106400747	18.0637132630577	14.6379275327126	5.96930528795185	0	9.55107816873857	50.2436609548649	125.323099420755	6.60688196451292	44.750419938377	0	0	11.2490102932555	0	0	0	33.3377592037923	16.0761565437844	50.2436609548649	112.674376627094	33.5014096451215	0	0	0	101.39	16.6640007626523	19.4901389470562	0	58.2177684392709	11.8358120923228	57.7873946063341	28.8242364408613	0	0	59.5261590256154	4.73686295380005	7.40933409180329	0	40.0459847361715	11.011798883046	0.508108345374469	1.12330171987089	1.31633210259375	13.8113143963444	17.2738257247957	0	0.805555555555556	43	2	7	5	0	5	0	1	1	6	2	7	4	4	0	4	6	6.24240000000001	167.3275	5.01727661233146
CHEMBL2335965	CC1(C)CCc2cc(C(=O)/C=C/c3ccc(C#N)cc3)c3c(c2O1)CCC(C)(C)O3	13.1772895801839	-0.322131809422956	13.1772895801839	0.082459818804065	0.491648876229469	401.506	374.29	401.199093724	154	0	0.189105091122379	-0.487137442643469	0.487137442643469	0.189105091122379	1	1.63333333333333	2.3	16.5155311176283	9.85282357236003	2.36447181128574	-2.38869473767014	2.46494666882004	-2.3666307893202	6.09009975861523	0.065509375878565	1.72657275911834	1068.93804845342	21.5182970901287	18.0418374759651	18.0418374759651	14.1725650554462	10.4678421630412	10.4678421630412	9.3749581841505	9.3749581841505	5.86559324332075	5.86559324332075	4.05115810879533	4.05115810879533	-3.06	4670350.3588838	20.2224580356438	7.32279201853022	3.97842581320059	177.677613828397	9.4737259076001	22.7011252885352	5.78324494636494	0	0	0	4.79453718407182	0	5.26189155473849	0	18.2087542437571	88.7802595860792	5.563451491697	17.1961242961863	14.2682630916719	11.8592650531988	5.26189155473849	0	0	64.5803369124339	0	64.2251129076269	0	17.5682449793601	9.4737259076001	0	11.4990236665678	0	16.9853465683323	12.841643245852	11.3311128675308	73.1483866871713	36.4078554491419	0	6.07602010683388	0	59.32	0	4.79453718407182	0	16.9853465683323	16.8764148166779	48.1231528000789	0	24.284774350591	18.1991012053848	33.7641701115548	14.7356174623386	12.6534282475445	0	13.1772895801839	8.93308547976158	3.65159844311705	1.48842008966062	11.214982363779	6.88840309548438	8.32612603380225	0	0.384615384615385	30	0	4	0	2	2	2	0	2	4	0	4	3	0	0	0	4	5.66158000000001	117.0195	5.15490195998574
CHEMBL2335964	CC1(C)CCc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3c(c2O1)CCC(C)(C)O3	13.1734624196901	-0.443956344409363	13.1734624196901	0.019249095312338	0.273881329524502	421.493	394.277	421.188922964	162	0	0.268964854465364	-0.487137442643469	0.487137442643469	0.268964854465364	1	1.61290322580645	2.25806451612903	16.6284129483336	9.85284001922981	2.36468686913867	-2.38869420462725	2.46511951112466	-2.36663092620113	6.09014827339594	-0.384441331118226	1.70319491701078	1080.08146616651	22.3885405781318	18.3583340568928	18.3583340568928	14.5452438555083	10.5829905347113	10.5829905347113	9.4897883255129	9.4897883255129	5.92971684095838	5.92971684095838	4.08954089935204	4.08954089935204	-3.15	6598607.14642348	21.096161564952	7.51858733469596	4.33428702973332	181.573067755032	9.4737259076001	22.7011252885352	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	6.07602010683388	88.7802595860792	17.6961856286202	10.4867625405147	19.1915741404896	17.5466513278824	0	0	0	64.5803369124339	0	68.7759796846955	0	11.4990236665678	9.4737259076001	5.68738627468356	11.4990236665678	0	21.90865761715	12.841643245852	10.1143182687656	67.5849351954743	36.4078554491419	0	6.07602010683388	0	78.67	4.92331104881767	14.9088554528374	0	22.6727328430159	11.3129633249809	48.1231528000789	18.2087542437571	18.2087542437571	19.9138414678429	13.8474743993812	9.4737259076001	12.6063098751577	0	23.5486573327414	10.8191512574606	2.71619223373523	1.33669856850752	8.01202683443033	6.56590908308652	8.22838814821409	0	0.4	31	0	6	0	2	2	2	0	2	5	0	6	4	0	0	0	4	5.69810000000001	118.9589	4.58502665202918
CHEMBL2335963	CC1(C)CCc2cc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c3c(c2O1)CCC(C)(C)O3	13.1914534123835	-0.447982107453192	13.1914534123835	0.008698761905	0.273881329524502	421.493	394.277	421.188922964	162	0	0.269522226442869	-0.487137442643469	0.487137442643469	0.269522226442869	1.03225806451613	1.70967741935484	2.41935483870968	16.6284190935956	9.85282994782698	2.3647666292946	-2.38869323183904	2.46517852153525	-2.36663158509867	6.09032896643472	-0.384447068394321	1.73352659637702	1097.33146616651	22.3885405781318	18.3583340568928	18.3583340568928	14.5452438555083	10.5829905347113	10.5829905347113	9.49324264920685	9.49324264920685	5.90683925261357	5.90683925261357	4.12442061336768	4.12442061336768	-3.15	6550996.56984434	21.096161564952	7.51858733469596	4.33428702973332	181.573067755032	9.4737259076001	22.7011252885352	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	18.2087542437571	76.647525449156	17.6961856286202	10.4867625405147	19.1915741404896	17.5466513278824	0	0	0	64.5803369124339	0	68.7759796846955	0	11.4990236665678	9.4737259076001	5.68738627468356	11.4990236665678	0	21.90865761715	12.841643245852	10.1143182687656	67.5849351954743	36.4078554491419	0	6.07602010683388	0	78.67	4.92331104881767	14.9088554528374	0	22.6727328430159	16.8764148166779	42.5597013083819	18.2087542437571	18.2087542437571	19.9138414678429	13.8474743993812	9.4737259076001	12.5967300459032	0	23.7459140776545	11.0024427727242	2.49424823942659	1.27356091536196	8.10257974344776	6.41511223355466	8.20274530526043	0	0.4	31	0	6	0	2	2	2	0	2	5	0	6	4	0	0	0	4	5.69810000000001	118.9589	5.09691001300806
CHEMBL462312	CC1(C)CNC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccc(Br)cc3)c2C1	12.7977671747711	-0.413982289222188	12.7977671747711	0.037905113848928	0.440603379493036	454.324	434.164	453.0688036	148	0	0.268967453489902	-0.351431513009542	0.351431513009542	0.268967453489902	1.10344827586207	1.75862068965517	2.37931034482759	79.9187312659393	9.87695960021073	2.313716367171	-2.23635193199444	2.35621236989461	-2.31405670357895	9.10299896432016	-0.384431192484462	1.95432996916054	1099.5812145646	20.7587840661348	16.1075025204805	17.6934990595952	13.7488206768447	9.28698018606113	10.0799784556185	8.02942566964832	8.94510119844001	5.17961540104794	5.70828091408618	3.70330043360071	3.96763319011983	-2.93	3586835.0541942	19.3891886208976	7.1504174695783	3.69772201645109	176.380452583878	9.88388825179769	0	0	0	11.5945660040351	0	14.9088554528374	0	0	0	29.7774182973306	59.8638330632511	34.5315243282002	16.1806905353631	9.71784823288949	27.5245099019844	0	9.88388825179769	5.41499046939678	20.2682960223073	6.54475640591258	80.441720887298	0	16.944765761229	5.31678860400633	5.68738627468356	0	15.9299438979493	21.9423468318731	6.42082162292601	15.5293087381624	29.8993910699985	59.0700231319869	0	16.944765761229	0	77.17	4.92331104881767	14.9088554528374	0	17.0095564734318	12.1082078976096	33.5322348948359	12.1327341369232	12.1327341369232	30.331835342308	39.6613065491283	0	3.05993499650268	3.47151568643115	23.4076625880564	14.0424177732138	4.11860131725504	-0.092964485176786	16.2313849821698	0.726308145943563	4.8684723289377	0	0.227272727272727	29	1	6	0	1	1	2	1	3	4	1	7	3	0	0	0	4	5.1271	115.3776	4.67571754470231
CHEMBL456412	CC1(C)CNC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccc(Cl)cc3)c2C1	12.78415606366	-0.423434449716015	12.78415606366	0.026656261690985	0.487098439309189	409.873	389.713	409.11931918	148	0	0.268967453489902	-0.351431513009542	0.351431513009542	0.268967453489902	1.10344827586207	1.75862068965517	2.37931034482759	35.4956918264737	9.8769565387214	2.31375518849481	-2.23628641840522	2.35602623612087	-2.31405615910088	6.30140013438985	-0.384431196402152	1.95432996916054	1099.5812145646	20.7587840661348	16.1075025204805	16.8634314664989	13.7488206768447	9.28698018606113	9.66494465907036	8.02942566964832	8.46586145012031	5.17961540104794	5.43159171638743	3.70330043360071	3.82928859127046	-3.12	3586835.0541942	19.2074913482862	7.04390231347765	3.63244320750162	172.816171205118	9.88388825179769	0	0	0	11.5945660040351	0	14.9088554528374	0	0	0	25.4484142896138	59.8638330632511	35.0814381261091	16.1806905353631	9.71784823288949	23.1955058942676	0	9.88388825179769	5.41499046939678	20.2682960223073	6.54475640591258	80.9916346852068	0	16.944765761229	5.31678860400633	5.68738627468356	0	11.6009398902325	21.9423468318731	6.42082162292601	15.5293087381624	29.8993910699985	54.5973036161545	5.02263331374133	16.944765761229	0	77.17	4.92331104881767	14.9088554528374	0	17.0095564734318	23.5516628342769	22.6386937560775	12.1327341369232	12.1327341369232	30.331835342308	23.7313626511789	11.6009398902325	2.05503858024691	6.07769266417249	23.3765454045514	14.6475627467053	3.93801390199696	-0.109768326054701	15.6766796923893	0.705040784832452	4.82763899560436	0	0.227272727272727	29	1	6	0	1	1	2	1	3	4	1	7	3	0	0	0	4	5.018	112.6876	4.75845351940345
CHEMBL456208	CC1(C)CNC(=O)c2cc3n(c2C1)CCc1cc(Br)ccc1-3	12.4452691693962	0.070496924078274	12.4452691693962	0.070496924078274	0.763172219387776	359.267	340.115	358.068075328	114	0	0.252653058293315	-0.351431697674158	0.351431697674158	0.252653058293315	1.22727272727273	2.04545454545455	2.86363636363636	79.9187311547195	9.87644653766703	2.32030578467277	-2.25808745068076	2.3740891396867	-2.31532574000077	9.10300376406046	0.09447537665154	1.91482283643815	788.625111090081	15.4827631841959	12.8712545604777	14.4572510995925	10.4442902242044	7.73969883712192	8.53269710667927	7.11672184620917	8.03239737500086	4.7746869133602	5.26793855207724	3.63638722337502	4.04488313667734	-1.55	132694.866354767	14.0684687285473	4.72072500762031	2.1223474062678	138.394435730578	9.88388825179769	0	0	0	5.90717972935151	0	4.79453718407182	0	0	0	35.8437853657922	42.0191864123306	34.5135398090515	5.563451491697	4.79453718407182	21.8371236273009	0	9.88388825179769	5.41499046939678	33.2338740511458	6.54475640591258	45.5590187679213	0	11.2573794865455	5.31678860400633	0	0	15.9299438979493	17.0190357830554	19.3863996517646	5.41499046939678	35.4628425616955	28.7381877896788	0	11.2573794865455	0	34.03	0	4.79453718407182	0	11.3221701987483	0	35.9673270652066	22.5147589730909	0	0	63.9267748229747	0	3.47665761211892	3.55123175013552	12.4452691693962	3.07343952087008	5.94869218211976	0.070496924078274	8.51638290501386	1.95622582829428	6.12827077463982	0	0.388888888888889	22	1	3	0	2	2	1	1	2	2	1	4	0	0	0	0	4	3.7858	91.0902	4.47417804784334
CHEMBL514247	CC1(C)CNC(=O)c2cc3n(c2C1)CCc1cc([N+](=O)[O-])ccc1-3	12.4527691693962	-0.362014887936605	12.4527691693962	0.005738917250912	0.646678287459293	325.368	306.216	325.142641468	124	0	0.269245024662695	-0.351431697674158	0.351431697674158	0.269245024662695	1.25	2.04166666666667	2.79166666666667	16.6282491573876	9.87636897986822	2.32395685777413	-2.25633947527979	2.37700151244653	-2.31533974289559	5.97386204482698	-0.384472481064509	1.87312985769243	879.874413039675	17.0601134533856	13.7570002638962	13.7570002638962	11.3549738267274	8.1394717700374	8.1394717700374	7.41381263080539	7.41381263080539	5.00704219433101	5.00704219433101	3.76778600710421	3.76778600710421	-2.63	330439.259620094	14.9305402217119	4.93082331519502	2.21120632175488	139.179863847437	9.88388825179769	0	0	0	11.5945660040351	0	14.9088554528374	0	0	0	13.8474743993812	35.952819343869	42.1735544301423	10.4867625405147	9.71784823288949	11.5945660040351	0	9.88388825179769	5.41499046939678	33.2338740511458	6.54475640591258	51.2006175208545	0	11.2573794865455	5.31678860400633	5.68738627468356	0	0	21.9423468318731	19.3863996517646	15.5293087381624	35.4628425616955	24.2654682738464	0	11.2573794865455	0	77.17	0	14.9088554528374	0	21.9328675222495	6.54475640591258	47.4646101165525	6.06636706846161	12.1327341369232	6.06636706846161	23.7313626511789	0	2.21840277777778	0	23.0823147775078	13.998119851629	4.89789794135438	-0.026910483329134	6.9389806941295	1.57992953199798	5.72793157559932	0	0.388888888888889	24	1	6	0	2	2	1	1	2	4	1	6	1	0	0	0	4	2.9315	90.0446	4.58854865786206
CHEMBL2041865	CC1(C)Cc2c(O)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c2O1	13.1762011451351	-0.473723458991403	13.1762011451351	0.148395116739203	0.26659705223003	470.956	447.772	470.139720276	170	0	0.189097071353127	-0.507527978880103	0.507527978880103	0.189097071353127	1.08823529411765	1.82352941176471	2.55882352941176	35.4956920761548	9.97882893929834	2.34600204716941	-2.17192304662061	2.42371084904489	-2.24599154399863	6.3018647511509	0.102753788490114	1.52790613096087	1403.84931733767	23.8716682412572	18.8261123902781	19.5820413362966	16.3044635695106	10.9795738835937	11.3575383566029	8.89610165146835	9.33253743194033	5.77728664376947	6.02926295910896	4.14656553850807	4.27255369617781	-3.83	67550452.573486	21.9866068553752	8.50488507900312	4.22340928885648	202.441647118341	9.84339034864076	17.1000744775515	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	41.9327752325406	62.3977170238187	34.3306529833714	16.944765761229	14.6379275327126	23.4602049434313	0	9.78048474344623	0	25.8693468332909	0	100.715889220357	0	28.4437894277968	4.73686295380005	0	11.4990236665678	11.6009398902325	26.2713078956356	6.42082162292601	0	35.332366058544	79.0029014315247	5.02263331374133	23.0207858680629	0	64.35	5.60105081098369	9.90106457891253	0	11.5327567796488	28.3198697533452	22.508217252926	6.07602010683388	22.8905571789023	74.6416215871488	0	21.4364846523336	7.79160669239021	6.07420583000265	13.1762011451351	15.6550294563819	3.95004411629292	0.399342023534776	20.3856733506808	5.72087266160163	3.87480250175777	0	0.142857142857143	34	1	5	0	1	1	3	1	4	5	1	6	5	0	0	0	5	6.50790000000001	133.8923	4.74472749489669
CHEMBL2041867	CC1(C)Cc2c(O)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c2O1	13.203107923355	-0.521894864305665	13.203107923355	0.048901337474639	0.162297089499405	481.508	458.324	481.163770836	180	0	0.26960309472116	-0.507527978880103	0.507527978880103	0.26960309472116	1.13888888888889	1.91666666666667	2.66666666666667	16.628362417185	9.97869721701578	2.34631409498311	-2.1719217878425	2.42399309765273	-2.245991870013	6.09119746472721	-0.384394442535801	1.55092972464501	1519.68965162948	25.4490185104468	19.7118580936966	19.7118580936966	17.2151471720335	11.3793468165091	11.3793468165091	9.19664675975851	9.19664675975851	5.99003776877977	5.99003776877977	4.30558060093916	4.30558060093916	-4.72	164324203.27455	23.042061589564	8.81086075150601	4.36072762723823	206.791356613959	9.84339034864076	22.7940024724	5.78324494636494	0	5.68738627468356	0	14.9088554528374	4.68180293514519	5.09868180830104	0	30.331835342308	50.2649828868955	41.4407538065533	16.1741488151982	19.5612385815302	17.5466513278824	0	9.78048474344623	0	25.8693468332909	0	105.807574175381	0	28.4437894277968	4.73686295380005	5.68738627468356	11.4990236665678	0	31.1946189444532	6.42082162292601	10.1143182687656	35.332366058544	79.0029014315247	0	23.0207858680629	0	107.49	10.5243618598014	20.0153828476781	0	17.2201430543324	40.1180674178464	5.68738627468356	24.2751213122187	35.153767818977	44.1793097416893	5.09868180830104	4.73686295380005	7.64385193819503	0	24.0706344635711	26.2306458188738	2.88608525803088	0.211242536259533	18.7309421413723	5.33804205276497	3.80522245759897	0	0.142857142857143	36	1	8	0	1	1	3	1	4	7	1	8	6	0	0	0	5	5.76270000000001	135.5367	4.59176003468815
CHEMBL2041860	CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c2O1	13.596369525019	-0.43862732331491	13.596369525019	0.149929067178345	0.141198676652343	561.081	531.849	560.186670468	204	0	0.189097073375609	-0.488478891928179	0.488478891928179	0.189097073375609	0.975609756097561	1.68292682926829	2.41463414634146	35.4956924334609	9.97695938809943	2.35243984611157	-2.1720510860452	2.43260246053865	-2.24660741941887	6.30188694282701	0.102751258295123	1.31759788748892	1723.30907347703	28.3987659787526	22.8810052123767	23.6369341583952	19.8601064621764	13.5130033587867	13.8909678317959	10.6493857047818	11.0858214852538	6.99619583465332	7.24817214999281	5.00599853779628	5.13198669546603	-4.61	2950079307.28147	26.6043301149981	11.1057948690489	5.81251912722537	244.182994916112	9.4737259076001	23.7069564420644	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	72.2646105748486	67.9611685155157	34.3306529833714	16.944765761229	14.2682630916719	23.4602049434313	0	9.78048474344623	0	32.4762287978039	0	136.611176054362	0	28.4437894277968	9.4737259076001	0	11.4990236665678	11.6009398902325	21.1647805007949	13.0277035874389	0	40.895817550241	109.334736773833	5.02263331374133	23.0207858680629	0	53.35	5.60105081098369	4.79453718407182	0	5.78324494636494	29.3633002261612	39.3846320696039	0	12.1423871752955	121.797647039898	0	26.1733476061336	14.2900419638583	6.13398011344555	13.596369525019	5.48429520063394	5.46298837708402	1.18084583197581	31.0839270652639	5.97325088276052	4.48874548440351	0	0.142857142857143	41	0	5	0	1	1	4	1	5	5	0	6	8	0	0	0	6	8.38130000000001	163.0015	5.07572071393812
CHEMBL2041863	CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c2O1	13.6232763032389	-0.486798728629172	13.6232763032389	0.0391978762563	0.078083629916146	571.633	542.401	571.210721028	214	0	0.26960309472116	-0.488478891928179	0.488478891928179	0.26960309472116	1.02325581395349	1.76744186046512	2.51162790697674	16.6284217840043	9.97683634625106	2.35276438137986	-2.17204969413965	2.43288206150059	-2.24660773762212	6.09145651748172	-0.384394564476001	1.33529123163589	1842.60971280994	29.9761162479423	23.7667509157952	23.7667509157952	20.7707900646994	13.9127762917021	13.9127762917021	10.949930813072	10.949930813072	7.20894695966363	7.20894695966363	5.16501360022737	5.16501360022737	-5.5	7154840780.19155	27.659169550173	11.4078058156116	5.9429055093875	248.532704411731	9.4737259076001	29.4008844369129	5.78324494636494	0	5.68738627468356	0	14.9088554528374	4.68180293514519	5.09868180830104	0	60.6636706846161	55.8284343785924	41.4407538065533	16.1741488151982	19.1915741404896	17.5466513278824	0	9.78048474344623	0	32.4762287978039	0	141.702861009386	0	28.4437894277968	9.4737259076001	5.68738627468356	11.4990236665678	0	26.0880915496125	13.0277035874389	10.1143182687656	40.895817550241	109.334736773833	0	23.0207858680629	0	96.49	10.5243618598014	14.9088554528374	0	11.4706312210485	46.9110097239462	16.8142892580776	18.2087542437571	35.153767818977	80.577512152459	0	14.5724077159011	14.1218169154748	0	24.629197206318	16.1704225359252	4.37915969893049	0.992746344700572	29.3151770384695	5.59042027392385	4.38439331959089	0	0.142857142857143	43	0	8	0	1	1	4	1	5	7	0	8	9	0	0	0	6	7.63610000000001	164.6459	5.22914798835786
CHEMBL2041677	CC1(C)Cc2c(ccc(C(=O)/C=C/c3ccc(F)cc3)c2OCc2ccccc2)O1	13.0985832143387	-0.348400749605569	13.0985832143387	0.171395555135634	0.37388005102961	402.465	379.281	402.163122816	152	0	0.189094558908807	-0.487698017158291	0.487698017158291	0.189094558908807	1.06666666666667	1.8	2.53333333333333	19.1421453591925	9.96870071476182	2.33948894619215	-2.16134723230674	2.4243834821014	-2.24318480671453	6.08729155422598	0.103839902123183	1.64441547621703	1083.26650287019	21.1396174336883	17.0224764062391	17.0224764062391	14.4106167193932	9.90823213642177	9.90823213642177	7.980877201987	7.980877201987	4.99488697353107	4.99488697353107	3.55645781596228	3.55645781596228	-3.4	7346674.01720746	19.8965668371074	8.14961703560306	4.43209978779566	175.323842223068	9.4737259076001	29.5241772831103	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	48.5405895860652	55.3158657634556	11.984273114623	5.563451491697	18.6586781393467	11.8592650531988	0	0	0	32.4762287978039	0	100.877084667746	0	11.4990236665678	9.4737259076001	4.39041504767482	11.4990236665678	0	11.3842957573486	13.0277035874389	5.8172208410459	40.895817550241	72.8060578599116	0	6.07602010683388	0	35.53	0	9.18495223174664	0	17.2015165983945	24.3406669124198	22.4398663083749	18.2087542437571	24.2751213122187	50.2456768101509	0	9.4737259076001	25.2799682255611	0	12.9966080876795	0	2.82934788972926	0.837050386284556	19.4137202767858	3.83031630173878	4.39632216555429	0	0.192307692307692	30	0	3	0	1	1	3	0	3	3	0	4	6	0	0	0	4	6.01430000000001	115.3915	4.35457773065091
CHEMBL2041848	CC1(C)Cc2c(ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c2OCc2ccccc2)O1	13.7283427425148	-0.370831017087868	13.7283427425148	0.157328672209624	0.141198676652343	561.081	531.849	560.186670468	204	0	0.189096797357704	-0.487698017158152	0.487698017158152	0.189096797357704	0.975609756097561	1.68292682926829	2.41463414634146	35.4956924334608	9.96785781695195	2.340689259802	-2.16134820053685	2.42627976121497	-2.24318577893904	6.30188607357651	0.103839165690399	1.35761912137339	1723.30907347703	28.3987659787526	22.8810052123767	23.6369341583952	19.8601064621764	13.5130033587867	13.8909678317959	10.6493857047818	11.0858214852538	6.9929258137596	7.24490212909908	5.03046852160518	5.15645667927493	-4.61	2932014004.0766	26.6043301149981	11.1057948690489	5.81251912722537	244.182994916112	9.4737259076001	23.7069564420644	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	72.2646105748486	67.9611685155157	34.3306529833714	16.944765761229	14.2682630916719	23.4602049434313	0	9.78048474344623	0	32.4762287978039	0	136.611176054362	0	28.4437894277968	9.4737259076001	0	11.4990236665678	11.6009398902325	21.1647805007949	13.0277035874389	0	40.895817550241	109.334736773833	5.02263331374133	23.0207858680629	0	53.35	0	4.79453718407182	0	11.3842957573486	29.3633002261612	39.3846320696039	0	12.1423871752955	121.797647039898	0	26.1733476061336	14.2910505230923	6.14296789734471	13.7283427425148	5.49306853761002	5.45827858181709	1.17344622694454	30.9942589692646	5.98010629255401	4.43292467330228	0	0.142857142857143	41	0	5	0	1	1	4	1	5	5	0	6	8	0	0	0	6	8.38130000000001	163.0015	4.58502665202918
CHEMBL2041850	CC1(C)Cc2c(ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c2OCc2ccccc2)O1	13.7457899417802	-0.438436118698911	13.7457899417802	0.00897151677151	0.078083629916146	571.633	542.401	571.210721028	214	0	0.268967493537236	-0.487698017158152	0.487698017158152	0.268967493537236	1	1.69767441860465	2.3953488372093	16.6284129665609	9.96779073343655	2.34094339627695	-2.1613480527272	2.42643783514332	-2.24318591477862	6.09057614137396	-0.384431609896706	1.35940525364355	1825.35971280994	29.9761162479423	23.7667509157952	23.7667509157952	20.7707900646994	13.9127762917021	13.9127762917021	10.946476489378	10.946476489378	7.22682736526773	7.22682736526773	5.16372616591034	5.16372616591034	-5.5	7148496338.91886	27.659169550173	11.4078058156116	5.9429055093875	248.532704411731	9.4737259076001	23.7069564420644	5.78324494636494	0	5.68738627468356	0	14.9088554528374	4.68180293514519	5.09868180830104	0	48.5309365476929	67.9611685155157	41.4407538065533	21.8680768100467	19.1915741404896	17.5466513278824	0	9.78048474344623	0	32.4762287978039	0	141.702861009386	0	28.4437894277968	9.4737259076001	5.68738627468356	11.4990236665678	0	26.0880915496125	13.0277035874389	10.1143182687656	40.895817550241	109.334736773833	0	23.0207858680629	0	96.49	10.5243618598014	14.9088554528374	0	11.4706312210485	41.1614978906623	22.5638010913615	18.2087542437571	28.9569242473639	86.7743557240721	0	14.5724077159011	14.1593963061376	0	24.5042787157041	15.9596414398237	4.70784380934151	1.02131075875096	29.2016565199646	5.6871101208343	4.3420956627765	0	0.142857142857143	43	0	8	0	1	1	4	1	5	7	0	8	9	0	0	0	6	7.63610000000001	164.6459	4.20551195334083
CHEMBL3289663	CC1(C)OB(c2ccc(N(CCCl)CCBr)cc2)OC1(C)C	6.08101347946586	-0.308609133982811	6.08101347946586	0.308571490713671	0.55055323956496	388.542	364.35	387.077199188	122	0	0.494332641135126	-0.399352710462815	0.494332641135126	0.399352710462815	1.04545454545455	1.59090909090909	2.04545454545455	79.9187298222995	9.78915388110017	2.51134415018897	-2.31893875293324	2.36038919077583	-2.41220591564564	9.08904848741633	0.005784435120587	2.12445759105041	473.42410266259	16.380468888624	13.7348175931405	16.0767430782736	10.3039733339372	7.63027996450413	9.28627135607538	6.54479514717212	7.7157578897387	4.49251423089683	5.01618468919652	2.39546001611484	3.02758617743547	-0.225064935064935	68480.7386725189	18.1184867941674	7.12165222428055	3.80972155818193	147.125335088168	14.2086259989012	0	0	0	0	7.11839233422436	0	0	0	11.6009398902325	28.0626780348726	45.2904861961006	29.9869921785405	11.2021016219674	9.30871626805069	45.7994656575046	0	0	0	38.8970504207299	29.1995156347074	24.2654682738464	0	0	10.3627129912653	5.68738627468356	0	27.5308837881819	42.6200998600487	9.30871626805069	0	27.6949487987625	24.2654682738464	0	0	0	21.7	0	0	0	18.3204939561917	5.88000344497034	23.8824057193014	5.68738627468356	0	0	72.7902707014088	20.9096561582832	12.1620269589317	9.36844678818667	2.25968986205593	0.919510300255701	1.59807279238218	0.617041164453232	8.36612118921643	0	10.0454778562787	-0.308609133982811	0.625	22	0	3	0	1	1	1	0	1	3	0	6	6	0	1	1	2	3.4259	98.885	4.75202673363819
CHEMBL3289661	CC1(C)OB(c2ccc(N(CCCl)CCCl)cc2)OC1(C)C	6.06740236835475	-0.325412974860726	6.06740236835475	0.319820342871614	0.584136279551177	344.091	319.899	343.127714768	122	0	0.494332641135148	-0.399352710462815	0.494332641135148	0.399352710462815	0.909090909090909	1.36363636363636	1.77272727272727	35.4967535341645	9.78915203321436	2.5113460676801	-2.31893875293323	2.36036606939117	-2.41220591564565	6.61655204050878	0.00578443512059	2.12445759105041	471.42410266259	16.380468888624	13.7348175931405	15.2466754851774	10.3039733339372	7.63027996450413	8.69932493215383	6.54479514717212	7.30072409319058	4.49251423089683	4.83057593278824	2.39546001611484	2.80353658892742	-0.415064935064935	68480.7386725189	17.9313115662546	7.00010811075679	3.73020116423512	143.561053709408	14.2086259989012	0	0	0	0	7.11839233422436	0	0	0	23.201879780465	12.1327341369232	45.2904861961006	30.5369059764494	11.2021016219674	9.30871626805069	41.4704616497878	0	0	0	38.8970504207299	29.7494294326163	24.2654682738464	0	0	10.3627129912653	5.68738627468356	0	23.201879780465	43.1700136579576	9.30871626805069	0	27.6949487987625	24.2654682738464	0	0	0	21.7	0	0	0	18.3204939561917	11.7600068899407	24.2397023469235	0	0	12.1327341369232	44.7275926665362	32.5105960485157	12.1348047367095	11.7096098302941	2.17462041761149	0	1.49986328251074	1.15846504495585	8.23494834971026	0	9.80199020195773	-0.325412974860726	0.625	22	0	3	0	1	1	1	0	1	3	0	6	6	0	1	1	2	3.2698	95.8110000000001	4.84466396253494
CHEMBL3289664	CC1(C)OB(c2ccc(N(CCCl)CCOS(C)(=O)=O)cc2)OC1(C)C	11.1091792410608	-3.44959630099038	11.1091792410608	0.078075115070516	0.375722067849706	403.737	376.521	403.139152044	146	0	0.494332641135227	-0.399352710462815	0.494332641135227	0.399352710462815	1.07692307692308	1.61538461538462	2.07692307692308	35.4956639762734	9.78914183818021	2.51147815837053	-2.31893875293324	2.36048607719862	-2.41220591564564	7.85495752004647	0.005784435120588	2.06387779626342	692.368348846263	19.5875756698105	15.9898462819867	17.5622718089329	11.9504199433439	8.55994214765038	10.910961212403	7.38191233132913	9.40382735519774	4.79669540673754	5.5605452744753	2.59227665650956	3.17359997232046	-0.795064935064935	324091.131133938	21.5043961006849	8.06317167847677	5.35923306103746	161.570677084274	14.2086259989012	0	0	0	10.1181268590336	7.11839233422436	4.18308543264971	0	8.41779698432894	11.6009398902325	12.1327341369232	45.2904861961006	24.656902531479	24.0647527699917	21.9095986850293	39.9876486185888	0	0	0	38.8970504207299	36.7320771356703	24.2654682738464	0	0	10.3627129912653	5.68738627468356	0	11.6009398902325	58.5704583453405	23.6099285597339	0	27.6949487987625	24.2654682738464	0	0	0	65.07	17.2365191932579	8.41779698432894	0	17.8089835864803	18.9695162567955	17.4059587186098	0	0	56.8603268034594	0	25.0927415909329	39.1576173316541	5.87192227520833	1.97837041761149	0	1.09921936026998	0.42842509302466	7.81250055114638	1.03994713965772	9.16891385715655	-3.86247158128479	0.647058823529412	26	0	6	0	1	1	1	0	1	6	0	9	8	0	1	1	2	2.0072	105.8868	4.82102305270683
CHEMBL3976115	CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C(N=[N+]=[N-])[C@@H]1Br	12.4725491307634	-0.797633219954649	12.4725491307634	0.1275	0.251944049077834	362.183	350.087	361.006203344	112	0	0.233575088833536	-0.485571690472508	0.485571690472508	0.233575088833536	1.22727272727273	1.86363636363636	2.5	79.9187334735378	9.7958115057623	2.49104381643421	-2.4236057840271	2.44635609218011	-2.49352337299675	9.09310251820645	-0.112288299338217	2.32557892497346	777.992280613083	16.0685496218228	11.9084517460384	13.4944482851532	10.3810459424656	6.68094723262347	7.59662276141516	5.70365696717309	6.69016024460717	3.89005785436418	5.49340402920204	2.7682878417773	3.23180944321626	-2.11	88594.3469052801	14.8117773739331	4.96650297733835	1.9706284025656	134.452475863834	4.73686295380005	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	0	0	45.3096622974252	19.3786033981665	16.0386146306465	16.442119429514	14.3259373219437	33.2555986623354	0	0	5.1142501256294	30.3175401098097	0	51.4083164333474	0	0	0	0	0	15.9299438979493	28.0365556031583	9.53140013787187	0	29.7689145668471	34.9528229295451	0	16.2020055176939	0	92.13	28.0365556031583	9.58907436814364	0	5.57310453006927	16.8860678550502	0	0	24.2654682738464	13.8474743993812	25.9559056708312	10.2679919525853	5.98816940665155	3.4390946239607	27.1762596056941	3.72514503023432	9.12394353111615	-0.944587112622826	5.99275344860166	0	3.66588813303099	0	0.333333333333333	22	0	6	1	1	2	1	0	1	4	0	7	1	0	0	0	3	3.4143	83.5125	5.77469071827414
CHEMBL509219	CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1N=[N+]=[N-]	12.2718008314437	-0.856857048374905	12.2718008314437	0.163425925925926	0.339292326557402	269.26	258.172	269.080041212	100	0	0.23357724118716	-0.485974897559071	0.485974897559071	0.23357724118716	1.2	1.85	2.5	16.5117714916878	9.83482318502343	2.49719500614958	-2.23566643823403	2.445166912376	-2.35370127780686	6.52309752203658	-0.111698879234269	2.29285098143431	726.934605855015	14.4911993526332	10.9531370038396	10.9531370038396	9.47036233994267	6.12939600905414	6.12939600905414	5.25959234472302	5.25959234472302	3.5759585583254	3.5759585583254	2.64513077559964	2.64513077559964	-2.59	40515.7430057637	12.4441392564422	3.94982619494397	1.48561906303303	114.219986143796	4.73686295380005	17.4020565117878	0	11.5664898927299	0	0	9.58907436814364	0	0	0	29.3797183994758	19.3786033981665	16.0386146306465	5.57310453006927	14.3259373219437	17.3256547643861	0	0	5.1142501256294	25.4903660395129	0	51.4083164333474	0	0	0	0	0	0	23.2093815328615	9.53140013787187	0	29.7689145668471	34.9528229295451	0	16.2020055176939	0	92.13	23.2093815328615	9.58907436814364	0	5.57310453006927	16.8860678550502	0	0	38.1129426732277	0	10.0259617728819	10.2679919525853	5.80481481481482	0	27.1848749685059	3.64315428949358	8.89402100655077	-0.881421485260769	5.98345285336357	0	3.45443688586546	0	0.285714285714286	20	0	6	1	1	2	1	0	1	4	0	6	1	0	0	0	3	2.6508	70.7975	5.7594507517174
CHEMBL3986488	CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1nnc(-c2ccccc2)c1I	13.0777212810438	-0.77813734882842	13.0777212810438	0.348266368522718	0.394406769033004	497.292	481.164	497.023639372	144	0	0.235105819357379	-0.484072289671366	0.484072289671366	0.235105819357379	0.96551724137931	1.62068965517241	2.3448275862069	126.912704476183	9.83069790652714	2.5234743479265	-2.27468003523189	2.4971323042878	-2.35796453423682	14.1119076531011	-0.112039395313205	1.70431776291549	1211.05025904628	20.3361343353245	15.717852822797	17.8753511139733	13.8986840326707	9.17627544358167	10.2550245891698	7.59413393373116	8.61593979056623	5.33827294750381	6.34345753674554	4.03326564092733	4.82756669879761	-2.81	6238935.30035886	18.2333138428465	6.3472565381007	2.59941476315723	180.257625664505	4.73686295380005	26.7966432808531	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	36.4383450264493	16.690354475091	5.57310453006927	14.3259373219437	39.9165253914541	0	14.9938698391011	0	25.4903660395129	0	74.9979699038346	0	11.2573794865455	0	0	0	22.5908706270681	32.1614105428147	9.53140013787187	3.70065877421686	35.810755395995	60.1704081462238	0	17.0165443582016	0	74.08	23.2093815328615	9.58907436814364	0	0	22.4591723851194	14.9580382607623	0	16.8145370720684	56.3120438786125	32.902937531024	4.73686295380005	8.72918125892332	2.18548739606954	25.8499803166344	8.71089663643235	2.26785627159904	-0.584580060291639	16.2462840007389	0	3.79822751322751	0	0.181818181818182	29	0	6	1	1	2	2	1	3	6	0	7	2	0	0	0	5	4.0763	115.0755	5.55752023093555
CHEMBL3916732	CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1nncc1-c1ccccc1	13.0617646132527	-0.782451932161754	13.0617646132527	0.343871409674981	0.645039335141866	371.396	354.26	371.126991404	138	0	0.235105470766301	-0.484072654729863	0.484072654729863	0.235105470766301	0.928571428571429	1.60714285714286	2.35714285714286	16.5121887955226	9.82857544724702	2.52181599910378	-2.28139991706121	2.49771889339218	-2.35551963974787	6.52214461885574	-0.112021528527806	1.73951084843025	1158.53479535484	19.4658908473214	15.4172386189774	15.4172386189774	13.4880004301477	9.06056043366905	9.06056043366905	7.48452710313852	7.48452710313852	5.29781444546776	5.29781444546776	4.06341251165948	4.06341251165948	-3.54	4392800.97980012	16.6204461193454	5.72649187491254	2.20696475501388	160.995787543462	4.73686295380005	17.4020565117878	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	13.8474743993812	16.690354475091	17.4638760965308	14.3259373219437	17.3256547643861	0	14.9938698391011	0	25.4903660395129	0	77.4941547012308	0	11.2573794865455	0	0	0	0	32.1614105428147	9.53140013787187	0	35.810755395995	66.3672517178369	0	17.0165443582016	0	74.08	23.2093815328615	9.58907436814364	0	0	22.4591723851194	11.2573794865455	0	23.0113806436815	56.3120438786125	10.3120669039559	4.73686295380005	7.93444208238851	0	25.8174672812957	8.33889739229025	2.27539378650016	-0.592106691442007	16.1915250076219	1.65975907029478	3.79128873771731	0	0.181818181818182	28	0	6	1	1	2	2	1	3	6	0	6	2	0	0	0	5	3.4717	102.3585	5.87289520163519
CHEMBL3983705	CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](n2nncc2-c2ccccc2)[C@H]1Br	13.2625129125724	-0.669457435752079	13.2625129125724	0.307945483749055	0.419294834930714	464.319	446.175	463.053153536	150	0	0.23498893715749	-0.485419348137861	0.485419348137861	0.23498893715749	0.966666666666667	1.63333333333333	2.36666666666667	79.9187335990869	9.7907914941423	2.5118819640671	-2.43934162757325	2.49054249154967	-2.48482885077015	9.09299703292824	-0.112677100175669	1.77901527729138	1213.19598617871	21.043241116511	16.3725533611762	17.9585499002909	14.3986840326707	9.61211165723838	10.5277871860301	7.92859172558859	8.91509500302267	5.62189961831974	7.2252457931576	4.10731571431757	4.68905051820785	-3.06	10408054.1208563	18.9363780848225	6.736509708309	2.68666317910706	181.2282772635	4.73686295380005	17.4020565117878	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	75.7406326097587	13.8474743993812	16.690354475091	22.2910501668276	14.3259373219437	33.2555986623354	0	14.9938698391011	0	30.3175401098097	0	77.4941547012308	0	11.2573794865455	0	0	0	15.9299438979493	36.9885846131115	9.53140013787187	0	35.810755395995	66.3672517178369	0	17.0165443582016	0	74.08	23.2093815328615	9.58907436814364	0	4.82717407029681	22.4591723851194	11.2573794865455	0	23.0113806436815	56.3120438786125	26.2420108019052	4.73686295380005	8.02299981103553	3.74249622071051	25.848006774871	8.4365235260771	2.31810625343138	-0.655272318804063	16.2191985006302	1.66748015873016	3.90046107331822	0	0.217391304347826	30	0	6	1	1	2	2	1	3	6	0	7	2	0	0	0	5	4.2352	115.0735	6.38721614328026
CHEMBL517968	CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1N=[N+]=[N-]	12.5433711262283	-0.912440948601663	12.5433711262283	0.010277777777778	0.445454459734246	269.26	258.172	269.080041212	100	0	0.228268703172162	-0.482496571622601	0.482496571622601	0.228268703172162	1.2	1.8	2.4	16.5154620670321	9.83104398824129	2.50003055943801	-2.23200661322014	2.41869948139841	-2.33942575139012	6.26697064854727	0.042791244534038	2.23239160815912	726.934605855015	14.4911993526332	10.9531370038396	10.9531370038396	9.47036233994267	6.12939600905414	6.12939600905414	5.25959234472301	5.25959234472301	3.5759585583254	3.5759585583254	2.63650132638354	2.63650132638354	-2.59	40533.2643230214	12.4441392564422	3.94982619494397	1.48561906303303	114.219986143796	4.73686295380005	11.6428916401316	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	29.3797183994758	19.3786033981665	16.0386146306465	5.57310453006927	14.3259373219437	11.5664898927299	0	0	5.1142501256294	25.4903660395129	0	57.1674813050036	0	0	0	0	0	0	23.2093815328615	4.73686295380005	0	34.5634517509189	40.7119878012013	0	10.4428406460377	0	92.13	11.6428916401316	9.58907436814364	0	22.8987592944553	11.126902983394	0	0	38.1129426732277	0	10.0259617728819	10.2679919525853	5.60181594860166	0	27.7219469639708	3.64315428949358	8.58832136558327	-0.631305744520029	5.77865976946334	0	3.38074074074074	0	0.285714285714286	20	0	6	1	1	2	1	0	1	4	0	6	1	0	0	0	3	2.8074	70.227	5.38827669199266
CHEMBL3114423	CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1Sc1ccccc1	13.0287266943815	-0.626450774754346	13.0287266943815	0.097957294028723	0.82043946097804	336.412	320.284	336.082015372	120	0	0.228303904144861	-0.481714711034901	0.481714711034901	0.228303904144861	0.875	1.45833333333333	2.125	32.1666654613137	9.85447672219614	2.5075278518162	-2.26712000088194	2.47639364211628	-2.33273838544946	7.99880603893471	0.053503183436474	1.81006769191748	880.766791367581	16.896976746569	13.4064958537517	14.2229924346794	11.4880004301477	7.82170712745738	8.70135993871228	6.46308660221635	7.64159790419393	4.36765073612921	5.95101587652803	3.21155229439649	4.46184211242066	-2.33	408420.489211468	15.2125341298821	5.34811641662469	2.21233328382512	144.266468356451	4.73686295380005	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	11.7618849493911	42.4645694792313	25.9802085363045	16.0223864589118	10.8230425600514	14.3259373219437	23.328374842121	0	0	0	29.5939467158649	0	77.0564760012739	0	0	0	0	0	11.7618849493911	22.4174787336957	4.73686295380005	0	34.5634517509189	70.8250564933977	0	0	0	43.37	5.60105081098369	9.58907436814364	0	22.5755927943682	16.7000075134633	4.89548347551778	0	36.0273532232376	44.1793097416893	0	4.73686295380005	5.96550571617536	1.56837089002268	26.8620757222642	-0.22249433106576	0.777415753338372	-0.068727849164357	16.8457244687999	0	3.85546296296296	0	0.2	24	0	3	1	1	2	2	0	2	4	0	4	2	0	0	0	4	4.2894	93.38	5.21538270736713
CHEMBL2375477	CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1n1cc(-c2ccccc2)nn1	13.2404404798344	-0.819754582388511	13.2404404798344	0.120797325102881	0.687693890996175	371.396	354.26	371.126991404	138	0	0.22834640097214	-0.480594027026289	0.480594027026289	0.22834640097214	0.928571428571429	1.57142857142857	2.28571428571429	16.5158563261402	9.82702042864387	2.51967400478421	-2.26796607861766	2.46838596216632	-2.33636643333548	6.26529778173992	0.024561284445286	1.63312864375614	1158.53479535484	19.4658908473214	15.4172386189774	15.4172386189774	13.4711636777421	9.06056043366905	9.06056043366905	7.50449885676492	7.50449885676492	5.25323647665737	5.25323647665737	3.98300553723368	3.98300553723368	-3.54	4347932.85018694	16.6204461193454	5.72649187491254	2.27288003326674	160.995787543462	4.73686295380005	17.3368196349801	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	13.8474743993812	16.690354475091	11.7699481016823	14.3259373219437	11.5664898927299	0	14.9938698391011	0	25.4903660395129	0	83.253319572887	0	11.2573794865455	0	0	0	0	32.1614105428147	4.73686295380005	0	40.6052925800668	72.126416589493	0	11.2573794865455	0	74.08	11.6428916401316	9.58907436814364	0	17.3256547643861	22.3939355083117	5.563451491697	0	35.1441147806047	44.1793097416893	10.3120669039559	4.73686295380005	7.62365221088435	0	26.1951484950168	8.52682256235828	1.93202968429745	-0.335953359611368	15.9794469490046	1.79098875661376	3.7045313681028	0	0.181818181818182	28	0	6	1	1	2	2	1	3	6	0	6	2	0	0	0	5	3.6283	101.788	5.23507701535011
CHEMBL2375552	CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1n1cc(C2CCCCC2)nn1	13.2721267235851	-0.768289320357773	13.2721267235851	0.156952422944486	0.790500384133995	377.444	354.26	377.173941596	144	0	0.228346400963736	-0.480594029209614	0.480594029209614	0.228346400963736	1.03571428571429	1.71428571428571	2.42857142857143	16.5158583643708	9.825724786335	2.52053130700722	-2.27003915893685	2.47039455882274	-2.33668403480085	6.26520638910574	0.024547561164774	1.571119031025	1011.539245133	19.4658908473214	16.1433714481516	16.1433714481516	13.4711636777421	10.0050485466686	10.0050485466686	8.51303246437646	8.51303246437646	6.22485036225376	6.22485036225376	4.84092549412446	4.84092549412446	-2.76	4347932.85018694	17.3460200875438	6.12306982675016	2.46846886171007	163.122514870248	4.73686295380005	11.6428916401316	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	48.7413182382794	26.6891176452333	23.2416526011685	11.2670325249177	14.3259373219437	11.5664898927299	0	14.9938698391011	0	63.5123802003044	0	58.6154122254274	0	0	0	0	0	0	32.1614105428147	4.73686295380005	0	84.3212347357068	41.794581247185	0	0	0	74.08	11.6428916401316	9.58907436814364	0	17.3256547643861	22.6179135596246	18.5355712407005	19.262464868778	28.9472712089916	20.0443179709943	10.3120669039559	4.73686295380005	7.7622408037289	0	26.2526866501371	8.77906368102797	1.44252873661198	0.1973157613724	6.45508422456721	7.91033530758348	3.78407816830436	0	0.454545454545454	28	0	6	2	1	3	1	1	2	6	0	6	2	1	0	1	5	4.009	102.178	5.36754270781528
CHEMBL3973814	CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1n1nnc(-c2ccccc2)c1I	13.3492915758284	-0.833721249055178	13.3492915758284	0.121538065843622	0.495909599655738	497.292	481.164	497.023639372	144	0	0.228346407988221	-0.480593154862675	0.480593154862675	0.228346407988221	0.96551724137931	1.58620689655172	2.27586206896552	126.912704476183	9.82699932164872	2.52599116176333	-2.27482981889092	2.47658158360207	-2.34612221111217	14.1119076367572	0.023948751876468	1.67512994119974	1211.05025904628	20.3361343353245	15.717852822797	17.8753511139733	13.8986840326707	9.17627544358167	10.2550245891698	7.59413393373116	8.61593979056623	5.33827294750381	6.34345753674554	4.02463619171122	4.8189372495815	-2.81	6239605.18437397	18.2333138428465	6.3472565381007	2.59941476315723	180.257625664505	4.73686295380005	21.037478409197	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	36.4383450264493	16.690354475091	5.57310453006927	14.3259373219437	34.1573605197979	0	14.9938698391011	0	25.4903660395129	0	80.7571347754908	0	11.2573794865455	0	0	0	22.5908706270681	32.1614105428147	4.73686295380005	3.70065877421686	40.6052925800668	65.9295730178799	0	11.2573794865455	0	74.08	11.6428916401316	9.58907436814364	0	17.3256547643861	16.7000075134633	14.9580382607623	0	28.9472712089916	44.1793097416893	32.902937531024	4.73686295380005	8.52618239271017	2.18548739606954	26.3870523120992	8.71089663643235	1.96215663063154	-0.334464319550899	16.0414909168386	0	3.7245313681028	0	0.181818181818182	29	0	6	1	1	2	2	1	3	6	0	7	2	0	0	0	5	4.2329	114.505	5.24184537803261
CHEMBL3911886	CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1n1nncc1-c1ccccc1	13.3333349080373	-0.838035832388512	13.3333349080373	0.118714516670866	0.687693890996175	371.396	354.26	371.126991404	138	0	0.228346405067054	-0.480593519970377	0.480593519970377	0.228346405067054	0.928571428571429	1.57142857142857	2.28571428571429	16.5158774762002	9.82493906673061	2.52436386124325	-2.28178138704641	2.47709868675151	-2.34349190006901	6.26556929518155	0.024965469703465	1.70780512344638	1158.53479535484	19.4658908473214	15.4172386189774	15.4172386189774	13.4880004301477	9.06056043366905	9.06056043366905	7.48452710313852	7.48452710313852	5.29781444546776	5.29781444546776	4.05478306244337	4.05478306244337	-3.54	4392834.36462577	16.6204461193454	5.72649187491254	2.20696475501388	160.995787543462	4.73686295380005	11.6428916401316	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	13.8474743993812	16.690354475091	17.4638760965308	14.3259373219437	11.5664898927299	0	14.9938698391011	0	25.4903660395129	0	83.253319572887	0	11.2573794865455	0	0	0	0	32.1614105428147	4.73686295380005	0	40.6052925800668	72.126416589493	0	11.2573794865455	0	74.08	11.6428916401316	9.58907436814364	0	17.3256547643861	16.7000075134633	11.2573794865455	0	35.1441147806047	44.1793097416893	10.3120669039559	4.73686295380005	7.73144321617536	0	26.3545392767606	8.33889739229025	1.96969414553266	-0.341990950701267	15.9867319237217	1.65975907029478	3.71759259259259	0	0.181818181818182	28	0	6	1	1	2	2	1	3	6	0	6	2	0	0	0	5	3.6283	101.788	5.51286162452281
CHEMBL3609559	CC1(C)OC2=C(CC1SCc1ccccc1)C(=O)C(=O)c1ccccc12	12.6564334881489	-0.424544241307634	12.6564334881489	0.100433673469387	0.7428862192447	364.466	344.306	364.1133155	132	0	0.233564102470133	-0.485604067341443	0.485604067341443	0.233564102470133	0.961538461538462	1.61538461538462	2.34615384615385	32.1666213796282	9.8194154503008	2.44502867787741	-2.41551883805333	2.45335518807799	-2.43181598864741	7.98773054033081	-0.11213272332893	1.655843800368	911.994420692782	18.3111903089421	14.8207094161248	15.6372059970525	12.4711636777421	8.73293805387586	9.78169284385652	7.20639025168484	8.39743431334184	4.9947581457706	6.63142330515542	3.49674871510156	4.8168383924666	-2.33	976517.812737659	17.102329395271	6.43607354232393	2.88292563084992	156.996352585244	4.73686295380005	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	0	11.7618849493911	54.5973036161545	25.8317475140042	27.7027991501922	0	14.3259373219437	29.0875397137772	0	0	0	36.8721384700199	0	76.8607626213147	0	0	0	0	0	11.7618849493911	22.4174787336957	15.2842537446187	0	41.7531876814701	60.1704081462238	0	5.75916487165618	0	43.37	17.1675407037136	9.58907436814364	0	5.24993802998217	23.3165425163484	11.3163050984438	5.563451491697	23.8946190863143	30.331835342308	25.9802085363045	4.73686295380005	6.30971986016629	1.77502335810868	25.1291576125527	0.100433673469387	2.53117696898293	0.597542089494201	17.4689955207481	0.554306736583522	4.11697751322751	0	0.272727272727273	26	0	3	1	1	2	2	0	2	4	0	4	3	0	0	0	4	4.664	104.0055	5.53313237964589
CHEMBL3609562	CC1(C)OC2=C(CC1Sc1cccc(Cl)c1)C(=O)C(=O)c1ccccc12	12.6676305954481	-0.500400132275132	12.6676305954481	0.012288044847569	0.669219354491386	384.884	367.748	384.058693084	132	0	0.233564104266737	-0.485590858811291	0.485590858811291	0.233564104266737	1.03846153846154	1.76923076923077	2.5	35.4956920316501	9.81941024229739	2.44787485822288	-2.41481741420292	2.46586576404694	-2.43075234213651	7.99630722631755	-0.112133029304521	1.74267185450595	961.233480566295	18.4743270157587	14.4142168387579	15.986642365704	12.3650105278595	8.39449951294728	9.6521167972114	6.9850130625905	8.69759121797788	4.77517302644533	6.55518357908175	3.35423184514876	4.87181714423382	-2.04	821025.168471757	17.3776403772156	6.28876833081758	2.87182610410264	160.934676697729	4.73686295380005	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	0	11.7618849493911	41.9327752325406	38.4673972276921	26.6181243027224	5.24993802998217	14.3259373219437	40.6884796040097	0	0	0	36.0147683387909	0	70.2535773748975	0	0	0	0	0	23.3628248396236	22.4174787336957	9.53140013787187	0	36.1897361897731	58.9995245532799	5.02263331374133	5.75916487165618	0	43.37	17.1675407037136	9.58907436814364	0	5.24993802998217	33.9026273217868	4.89548347551778	0	23.8946190863143	50.2456768101509	0	16.3378028440326	6.29075869236583	7.70895276002351	26.158759199221	0.656495691124118	1.11712567334862	-0.348889028862573	14.7606046469443	0.484544595616024	4.03275888133031	0	0.238095238095238	26	0	3	1	1	2	2	0	2	4	0	5	2	0	0	0	4	5.1763	103.5775	5.87942606879415
CHEMBL3609560	CC1(C)OC2=C(CC1Sc1ccccc1)C(=O)C(=O)c1ccccc12	12.6346264802217	-0.451269368858654	12.6346264802217	0.051539115646258	0.746906521512195	350.439	332.295	350.097665436	126	0	0.233564104266737	-0.48559085883956	0.48559085883956	0.233564104266737	0.92	1.56	2.28	32.1666651269922	9.81941043482635	2.4474311430551	-2.41467602332114	2.46323158885519	-2.43071709853692	7.99625462587651	-0.112132931432476	1.75525795452355	896.366998203259	17.6040835277556	14.1136026349383	14.930099215866	11.9711636777421	8.29483367391971	9.1744864851746	6.84069111785018	8.11683349276558	4.72229584725211	6.28544093039099	3.3129860324339	4.53771587143953	-2.33	590495.859730335	16.1553959085447	5.88322507612431	2.70536077275926	150.631410470847	4.73686295380005	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	0	11.7618849493911	42.4645694792313	32.4010301592305	21.595490988981	5.24993802998217	14.3259373219437	29.0875397137772	0	0	0	36.0147683387909	0	71.2973111296178	0	0	0	0	0	11.7618849493911	22.4174787336957	9.53140013787187	0	36.1897361897731	65.0658916217415	0	5.75916487165618	0	43.37	17.1675407037136	9.58907436814364	0	5.24993802998217	23.3165425163484	10.4589349672148	0	23.8946190863143	56.3120438786125	0	4.73686295380005	6.29350458238851	1.68909743218275	26.2142873766178	0.051539115646258	1.23484606509679	-0.278619824472998	17.2649796062824	0.528573318216175	4.08512566137566	0	0.238095238095238	25	0	3	1	1	2	2	0	2	4	0	4	2	0	0	0	4	4.5229	98.5675	5.4089353929735
CHEMBL3633822	CC1(C)[C@@H](OCc2ccc(F)cc2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	14.541193869185	-0.732117074700379	14.541193869185	0.047566984999795	0.387867585360347	578.809	527.401	578.377138332	230	0	0.308867642357581	-0.48082904355879	0.48082904355879	0.308867642357581	0.928571428571429	1.5952380952381	2.26190476190476	19.1421495025866	9.3317130752273	2.69972469984908	-2.70249194030677	2.74818039193798	-2.66346047407423	5.9541789898618	-0.210502580874035	1.32041798464782	1315.2667888264	30.5098609216914	26.8171431744729	26.8171431744729	19.5010737494391	16.3565052668406	16.3565052668406	16.8444219628111	16.8444219628111	14.3941651632991	14.3941651632991	11.4247954121536	11.4247954121536	-2.01	1262338254.58573	30.0348791045463	9.49343066839033	4.07153281040005	251.422208450678	9.84339034864076	5.8172208410459	5.78324494636494	0	0	5.96930528795185	9.58907436814364	4.39041504767482	0	0	59.2482618651362	127.394101980786	5.91790604616139	18.125838821658	23.8228797644592	11.7525502343168	0	0	50.2436609548649	118.96440335643	0	47.2952652434925	0	0	0	4.39041504767482	0	0	22.9630440169058	20.9328192864566	56.0608817959107	111.817006495865	35.9145929107496	0	0	0	63.6	11.3842957573486	19.0860168106592	0	56.6151966144658	25.3664312565263	50.5092028521791	17.7058386669925	12.1327341369232	12.9997573065245	41.5424231981437	4.73686295380005	19.9863542514867	0	26.907376725532	10.1580287686445	1.08557407197567	-0.193499765846885	6.57786433057825	10.4928245373194	16.652143746977	0	0.72972972972973	42	1	4	5	0	5	1	0	1	3	1	5	4	4	0	4	6	8.7762	162.0418	5.04575749056068
CHEMBL258508	CC1(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1	12.9306928685225	-4.70549928171853	12.9306928685225	0.095577522675737	0.689981068439648	399.434	379.274	399.11159916	146	0	0.419474910909263	-0.507323805525254	0.507323805525254	0.419474910909263	1.22222222222222	1.88888888888889	2.51851851851852	32.1666666216127	9.75213391785991	2.40167904298718	-2.35388204612077	2.41081818361179	-2.39290810939203	8.18017170743437	-0.138356585346543	1.82162584708409	797.879881022036	19.8196264773794	14.805107245297	15.6216038262247	12.5889540614516	8.74653576239037	9.5630323433181	7.41352140037543	8.40671280373653	5.09785673730503	6.00524846060934	3.60332324941218	4.44161676066347	-1.96	837084.688903227	19.7920088582333	7.22061182273056	4.31204285002786	158.971213124041	5.10652739484071	5.74951183328391	0	0	11.1463914425238	6.17629851744348	14.4889840989941	0	13.1712451430245	0	32.2525691369303	53.790724400094	6.54475640591258	10.468588005587	27.8668469060088	28.9842964987488	0	4.89990973085048	5.41499046939678	45.2041438317642	6.54475640591258	34.2311407026689	0	5.74951183328391	0	17.9657823270963	5.74951183328391	11.7618849493911	27.6975849741275	10.9708357015153	5.41499046939678	50.1547482977147	23.1042377192749	0	6.07602010683388	0	57.61	28.6356532849482	27.8668469060088	0	15.8835784749838	6.54475640591258	55.9987272009444	17.042296906146	0	0	6.92373719969062	0	38.7920786055675	0.736249527588813	26.2149742273453	9.00761996003905	-1.17927667036614	-1.35054641357602	2.98087353383349	1.73546730709379	2.39589325580758	0	0.473684210526316	27	1	4	1	1	2	1	0	1	4	1	8	3	1	1	2	3	5.4177	96.9778000000001	4.92081875395238
CHEMBL2281907	CC12CCC(CN3C(=O)C(=O)c4ccccc43)(CC1=O)C2(C)C	12.5731577538423	-0.454326814058956	12.5731577538423	0.168705711451247	0.788992740384634	311.381	290.213	311.152143532	120	0	0.298990445801961	-0.304168805477033	0.304168805477033	0.298990445801961	1.04347826086957	1.73913043478261	2.34782608695652	16.1871296857622	9.64570340209201	2.69659521694919	-2.41661954761616	2.70370212652365	-2.45117098831836	6.51853964751352	-0.12788287866673	1.76326716580778	765.633159836708	16.6209558646301	13.8097866683962	13.8097866683962	10.7345993330589	8.22093101936859	8.22093101936859	8.07496071355764	8.07496071355764	7.26283641929225	7.26283641929225	5.0397129759248	5.0397129759248	-1.97	200096.518422096	14.6114605442739	4.10619666430213	1.49344697724239	135.4025571164	4.89990973085048	5.78324494636494	0	0	11.6904246757164	0	14.3836115522155	0	0	0	32.9039457359951	30.389367852172	23.7955589676321	11.2508377663806	14.3836115522155	23.1610558967649	0	0	16.2449714081903	40.0336764678499	11.4446661367631	29.8289197655434	0	0	4.89990973085048	5.68738627468356	0	0	24.018426027994	9.58907436814364	16.2449714081903	50.3916651436187	24.2654682738464	0	0	0	54.45	11.6904246757164	14.3836115522155	0	16.2449714081903	29.9996607415841	12.841643245852	0	17.0326438677737	12.1327341369232	20.7712115990719	0	0	0	38.8879841033636	0	0.47326955782313	-0.579423238431174	7.15693792254556	2.31495220773495	6.8296127802973	0	0.526315789473684	23	0	4	2	1	3	1	0	1	3	0	4	2	2	0	2	4	3.0014	86.3045	4.92445303860747
CHEMBL561078	CC1=C(/C=C/C(=O)/C(=C\c2ccc(O)cc2)C(=O)/C=C/c2ccc(O)cc2)C(C)(C)CCC1	13.1574770320969	-0.417216763248509	13.1574770320969	0.01118209723339	0.294894629174677	442.555	412.315	442.21440944	170	0	0.189300563914557	-0.507966250779788	0.507966250779788	0.189300563914557	0.818181818181818	1.33333333333333	1.87878787878788	16.2565753943139	9.72376394573701	2.26580697310586	-2.32407351887056	2.40268936166299	-2.19105306233584	6.30177857044346	-0.11617906012688	1.92202419372939	1141.11296477828	24.0098609216914	19.3377976149524	19.3377976149524	15.6527042280942	11.1040205514777	11.1040205514777	9.06768744250332	9.06768744250332	5.99909772568632	5.99909772568632	4.10717131683448	4.10717131683448	-3.66	16219384.5204118	23.991743909258	10.3046639836756	6.42026682378369	194.839781692517	10.2130547896814	11.4990236665678	11.5664898927299	0	0	0	9.58907436814364	0	0	0	55.8380874169647	90.7947286456768	0	5.57310453006927	19.8021291578251	23.7185301063976	0	0	5.41499046939678	40.0336764678499	0	94.6052134417963	0	11.4990236665678	0	0	11.4990236665678	0	21.7795446824113	9.58907436814364	5.41499046939678	51.1605794512439	83.4783104584023	0	12.1520402136678	0	74.6	5.78324494636494	19.8021291578251	0	28.2703636123988	5.563451491697	30.3990208905443	41.9906130175835	36.4175084875142	6.07602010683388	20.7712115990719	0	0	0	26.1759325230896	18.9682928322576	3.83336152385312	-0.535306140163018	12.7723941765572	11.0761016231594	6.45922346124602	0	0.241379310344828	33	2	4	1	0	1	2	0	2	4	2	4	7	0	0	0	3	6.41560000000001	132.7106	5.17392519729917
CHEMBL2152350	CC1=C(/C=C/C(=O)/C=C/C=C/c2ccccc2)C(C)(C)CCC1	11.9846371094734	0.031838099437306	11.9846371094734	0.031838099437306	0.488105250567071	306.449	280.241	306.198365452	120	0	0.178145389997177	-0.289965352830663	0.289965352830663	0.178145389997177	1.04347826086957	1.78260869565217	2.47826086956522	16.1371810503636	9.72445987032947	2.25928759151513	-2.32367535437774	2.40093202904618	-2.1870472625962	5.99297702558263	-0.109957271882796	1.96326006850409	654.472972284733	16.7088960133702	14.3804215951094	14.3804215951094	10.9880004301477	8.30994840065402	8.30994840065402	6.79606146327274	6.79606146327274	4.4165835682146	4.4165835682146	3.11258248922199	3.11258248922199	-2.15	129657.27110177	17.2077543999288	7.91579519596868	5.2075252825699	139.66775576762	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	74.0564946990941	54.8897887732995	0	0	4.79453718407182	11.8592650531988	0	0	5.41499046939678	40.0336764678499	0	77.421596428313	0	0	0	0	0	0	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	71.858144936616	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	23.9878523059906	18.2280603205016	48.5598956628097	20.7712115990719	0	0	0	11.9846371094734	0	4.04556862058463	0.031838099437306	10.0579253033148	14.5883749644707	6.70832256938588	0	0.318181818181818	23	0	1	1	0	1	1	0	1	1	0	1	5	0	0	0	2	5.90790000000001	99.0950000000001	4.45099673797421
CHEMBL456831	CC1=C(/C=C/C(=O)/C=C/c2c(F)cccc2C(F)(F)F)C(C)(C)CCC1O	13.7876962749185	-4.71741663233118	13.7876962749185	0.223412953597161	0.553016312053581	382.397	360.221	382.155592824	146	0	0.416590650541892	-0.388754004909987	0.416590650541892	0.388754004909987	1.22222222222222	1.85185185185185	2.48148148148148	19.4132106221459	9.71422976650047	2.33592730394789	-2.34944780440745	2.40504374631359	-2.26710217111262	6.01986387108138	-0.137507140718547	2.26699849475401	813.960779679802	20.4054129150063	15.4003354938908	15.4003354938908	12.4313761031218	8.58411293755171	8.58411293755171	7.30291020919763	7.30291020919763	4.88342536990116	4.88342536990116	3.25912961615375	3.25912961615375	-2.21	484984.929286543	21.0941838357684	7.8043226177189	4.94578054070257	155.448792049309	5.10652739484071	5.8172208410459	5.78324494636494	0	0	6.17629851744348	4.79453718407182	4.39041504767482	13.1712451430245	0	25.9898615746767	66.6873744325028	5.563451491697	11.6674178794453	27.4627247696118	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.5174944104649	0	0	0	17.5616601906993	0	0	16.993738728954	10.9708357015153	11.2322113104427	44.7397578283179	47.573370586025	0	6.07602010683388	0	37.3	35.0076336759966	27.4627247696118	0	5.41499046939678	6.42082162292601	47.9181721021171	6.07602010683388	12.9997573065245	13.8474743993812	0	0	52.726483005102	0	12.0681242913832	9.99603504095096	-0.432860715222727	-1.61529226809079	2.65421913727997	0.64975671596901	5.78686812596174	0	0.380952380952381	27	1	2	1	0	1	1	0	1	2	1	6	4	0	0	0	2	5.4804	96.3048	5.05551732784983
CHEMBL473694	CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)CCC1	12.8963240669618	-4.92626186562032	12.8963240669618	0.055033913458614	0.369434569800871	416.405	394.229	416.157484644	158	0	0.415946402363483	-0.289964969347588	0.415946402363483	0.289964969347588	0.931034482758621	1.44827586206897	1.93103448275862	19.4171132511132	9.7244402016584	2.36258233466065	-2.3236905385644	2.40467391863542	-2.18707910633134	6.01866180961788	-0.142655551751084	2.27802501813364	834.019174976269	22.0351694270032	16.3388073564062	16.3388073564062	13.1983438611928	9.09854235806096	9.09854235806096	7.83969212379048	7.83969212379048	5.00677868126456	5.00677868126456	3.48492811384334	3.48492811384334	-2.31	981394.933425282	22.9736960461363	8.20431251025178	6.08155553041547	165.350571217362	0	0	5.78324494636494	0	0	12.352597034887	4.79453718407182	0	26.3424902860489	0	31.5726191431183	73.0888899786843	0	11.126902983394	31.1370274701207	11.8592650531988	0	0	5.41499046939678	52.3862735027369	0	64.263725061116	0	0	0	26.3424902860489	0	0	5.78324494636494	17.1471342189588	5.41499046939678	56.7240309429409	47.573370586025	0	6.07602010683388	0	17.07	29.2627449646459	31.1370274701207	0	17.0448090295554	12.1327341369232	36.9876096125151	11.6491246369032	6.07602010683388	6.92373719969062	13.8474743993812	0	77.3779444017706	0	12.0997345049131	0	-1.07086299286065	-0.516070483749054	1.22101956968417	-1.98289445652839	6.12112945677027	0	0.409090909090909	29	0	1	1	0	1	1	0	1	1	0	7	4	0	0	0	2	7.38930000000001	99.959	5.14266750356873
CHEMBL475699	CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)CCC1O	12.9075143418883	-4.95321096708865	12.9075143418883	0.032522681812767	0.444094035479792	432.404	410.228	432.152399264	164	0	0.415946402363483	-0.388754004909987	0.415946402363483	0.388754004909987	1	1.5	2	19.4171165683272	9.71423265278959	2.36374991644391	-2.3494436582584	2.40677584694991	-2.26708976502919	6.01873558367936	-0.142657003413181	2.29963938373895	868.933331885287	22.9054129150063	16.6562644399093	16.6562644399093	13.6090274637158	9.20011128227352	9.20011128227352	7.9432942597349	7.9432942597349	5.1608869520157	5.1608869520157	3.39361110452749	3.39361110452749	-2.35	1492775.94813365	23.9243589509303	8.4137652071994	5.8422557537375	170.144804969558	5.10652739484071	0	5.78324494636494	0	0	12.352597034887	4.79453718407182	0	26.3424902860489	0	25.999514613049	72.2411728858276	0	17.2308693711423	36.2435548649615	11.8592650531988	0	0	5.41499046939678	52.0694182675591	0	64.263725061116	0	0	0	26.3424902860489	0	0	16.993738728954	17.1471342189588	5.41499046939678	50.3032093200149	47.573370586025	0	6.07602010683388	0	37.3	35.3667113523942	36.2435548649615	0	17.0448090295554	24.9743773827752	23.2982492738063	12.1520402136678	6.92373719969062	13.8474743993812	0	0	77.4450860513298	0	12.1187608654573	10.0065492930205	-2.04128204023676	-0.599876228269084	1.13572596889232	-4.66238966326067	5.6807590863999	0	0.409090909090909	30	1	2	1	0	1	1	0	1	2	1	8	4	0	0	0	2	6.3601	101.3488	5.15490195998574
CHEMBL514985	CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)C(C)(C)CCC1O	13.1132766046946	-4.86818193845363	13.1132766046946	0.297319846601277	0.444094035479792	432.404	410.228	432.152399264	164	0	0.416485971090873	-0.388754004909987	0.416485971090873	0.388754004909987	1.06666666666667	1.66666666666667	2.23333333333333	19.4170468811805	9.71422850867473	2.36211314361236	-2.34944917496676	2.40758513260983	-2.26709999237218	6.01989997550011	-0.141018461773635	2.33670728544145	901.183331885287	22.9054129150063	16.6562644399093	16.6562644399093	13.6258642161214	9.20609434641723	9.20609434641723	7.90162759306823	7.90162759306823	5.2222935450505	5.2222935450505	3.44706683491882	3.44706683491882	-2.35	1511361.83839986	23.9243589509303	8.4137652071994	5.6224352886746	170.144804969558	5.10652739484071	0	5.78324494636494	0	0	12.352597034887	4.79453718407182	0	26.3424902860489	0	25.999514613049	72.2411728858276	0	17.2308693711423	36.2435548649615	11.8592650531988	0	0	5.41499046939678	52.0694182675591	0	64.263725061116	0	0	0	26.3424902860489	0	0	16.993738728954	17.1471342189588	5.41499046939678	50.3032093200149	47.573370586025	0	6.07602010683388	0	37.3	40.9301628440912	36.2435548649615	0	5.41499046939678	36.6138489813061	23.8011648505709	6.07602010683388	6.92373719969062	13.8474743993812	0	0	77.9009159236488	0	12.1388826294407	10.0069781876958	-2.09552602790427	-0.683611583522296	1.06956746049355	-4.88386454865016	5.62999129213124	0	0.409090909090909	30	1	2	1	0	1	1	0	1	2	1	8	4	0	0	0	2	6.3601	101.3488	5.72124639904717
CHEMBL456409	CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2F)C(C)(C)CCC1O	13.6976962749185	-4.58571096708865	13.6976962749185	0.19746447470045	0.553016312053581	382.397	360.221	382.155592824	146	0	0.415934338015537	-0.388754004909987	0.415934338015537	0.388754004909987	1.22222222222222	1.85185185185185	2.48148148148148	19.4132006737448	9.7142338639915	2.31367554665117	-2.34944249386546	2.4042510245517	-2.26709097243	6.01869311310818	-0.137196162441053	2.20708707321106	813.960779679802	20.4054129150063	15.4003354938908	15.4003354938908	12.4145393507162	8.578129873408	8.578129873408	7.33813102009849	7.33813102009849	4.86132557331717	4.86132557331717	3.15976588894621	3.15976588894621	-2.21	483385.954767788	21.0941838357684	7.8043226177189	5.15944292024119	155.448792049309	5.10652739484071	5.8172208410459	5.78324494636494	0	0	6.17629851744348	4.79453718407182	4.39041504767482	13.1712451430245	0	19.9234945062151	72.7537415009644	5.563451491697	11.6674178794453	27.4627247696118	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.5174944104649	0	0	0	17.5616601906993	0	0	16.993738728954	10.9708357015153	11.2322113104427	44.7397578283179	47.573370586025	0	6.07602010683388	0	37.3	29.4441821842996	27.4627247696118	0	10.9784419610938	18.5535557598492	35.7854379651939	6.07602010683388	6.07602010683388	20.7712115990719	0	0	51.8455170783612	0	12.0480025273998	9.99560614627568	0.160966605778115	-1.32491339431906	2.04081746049355	1.22970098911361	5.83763592023041	0	0.380952380952381	27	1	2	1	0	1	1	0	1	2	1	6	4	0	0	0	2	5.48040000000001	96.3048	5.44369749923271
CHEMBL460411	CC1=C(/C=C/C(=O)/C=C/c2cc(F)cc(C(F)(F)F)c2)C(C)(C)CCC1O	13.3758918730241	-4.66071096708865	13.3758918730241	0.048250385802469	0.553016312053581	382.397	360.221	382.155592824	146	0	0.416034552528314	-0.388754004909987	0.416034552528314	0.388754004909987	1.18518518518519	1.81481481481482	2.44444444444444	19.4132063782839	9.71423436679394	2.31514197292592	-2.34944294854352	2.40420792531054	-2.26708840374658	6.01848607413577	-0.13735452266487	2.1952595494863	813.960779679802	20.4054129150063	15.4003354938908	15.4003354938908	12.3977025983106	8.57214680926429	8.57214680926429	7.37507794633344	7.37507794633344	4.7983314944823	4.7983314944823	3.19063164955795	3.19063164955795	-2.21	462031.130320217	21.0941838357684	7.8043226177189	5.38725602429046	155.448792049309	5.10652739484071	5.8172208410459	5.78324494636494	0	0	6.17629851744348	4.79453718407182	4.39041504767482	13.1712451430245	0	25.999514613049	72.2411728858276	0	11.6674178794453	27.4627247696118	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.5174944104649	0	0	0	17.5616601906993	0	0	16.993738728954	10.9708357015153	11.2322113104427	44.7397578283179	47.573370586025	0	6.07602010683388	0	37.3	29.4441821842996	27.4627247696118	0	10.9784419610938	12.4871886913876	41.8518050336555	6.07602010683388	6.07602010683388	20.7712115990719	0	0	51.535934898689	0	12.0503291524943	9.99722070951612	0.331150069200214	-1.46280333873678	2.11572596889232	1.40611515965927	5.85966071361884	0	0.380952380952381	27	1	2	1	0	1	1	0	1	2	1	6	4	0	0	0	2	5.48040000000001	96.3048	5.52287874528034
CHEMBL472875	CC1=C(/C=C/C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)C(C)(C)CCC1	12.1336595332577	-0.490274728516695	12.1336595332577	0.058540159635938	0.372503897795258	359.853	337.677	359.128821244	132	0	0.269628777651642	-0.289964961952222	0.289964961952222	0.269628777651642	1.28	1.96	2.6	35.4956918437893	9.7244435446708	2.26000777687658	-2.32368859679375	2.4016041329893	-2.187058491897	6.31813986672804	-0.384446037716726	2.16193272870357	788.131046572162	18.6125196961929	14.7126951677878	15.4686241138063	11.703214485311	8.24836940910169	8.62633388211091	6.96340335534884	7.37060348208944	4.57429218259468	4.91849823050042	3.17571549609646	3.3562581263252	-2.2	246249.729189731	19.1290728055928	7.78797727572995	4.89141274238227	152.583716520393	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	37.0975389265169	67.032175948595	17.1553674506645	4.92331104881767	9.71784823288949	29.1475912181149	0	0	5.41499046939678	40.0336764678499	0	68.2737736602289	0	0	0	5.68738627468356	0	11.6009398902325	10.7065559951826	4.79453718407182	15.5293087381624	45.5971279595469	47.573370586025	5.02263331374133	6.07602010683388	0	60.21	4.92331104881767	14.9088554528374	0	16.8856216904453	10.5860848054383	12.841643245852	47.9181721021171	6.07602010683388	6.07602010683388	20.7712115990719	11.6009398902325	0	6.02906014741543	22.4703593344401	11.1932673260749	3.00860589145191	-0.176623834719073	4.1457884538984	9.68984193484676	6.50081185770268	0	0.35	25	0	4	1	0	1	1	0	1	3	0	5	5	0	0	0	2	5.9133	101.6194	4.72353819582676
CHEMBL516186	CC1=C(/C=C/C(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(C)(C)CCC1	12.2689344418642	0.03130497582157	12.2689344418642	0.03130497582157	0.526112234543106	356.509	328.285	356.214015516	138	0	0.178166831801918	-0.289964969358728	0.289964969358728	0.178166831801918	0.888888888888889	1.51851851851852	2.18518518518519	16.1371876592066	9.72444347192185	2.25964785218991	-2.32368833894032	2.40143726892514	-2.18705266252249	6.01867198031361	-0.1099029105593	1.66408412331374	877.565901020043	19.2778101141225	16.5351221334886	16.5351221334886	12.9543269253365	9.71464893903328	9.71464893903328	7.98851155300262	7.98851155300262	5.41458921350003	5.41458921350003	3.82701295180052	3.82701295180052	-2.67	1231002.59499966	19.1016053612098	8.34788014586565	4.94506323245587	162.684568777075	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	86.1699227592728	66.0166917566935	0	0	4.79453718407182	11.8592650531988	0	0	5.41499046939678	40.0336764678499	0	89.5350244884917	0	11.126902983394	0	0	0	0	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	83.9715729967947	0	17.2029230902279	0	17.07	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	35.1147552893846	12.1520402136678	42.4838755559758	45.0366798729183	0	0	0	12.2689344418642	0	6.31095467405678	0.03130497582157	18.5796589704396	10.8338815480218	6.72526538979607	0	0.269230769230769	27	0	1	1	0	1	2	0	2	1	0	1	5	0	0	0	3	7.01870000000001	115.391	4.32057210338788
CHEMBL2152335	CC1=C(/C=C/C(=O)/C=C/c2ccc(Br)cc2)C(C)(C)CCC1	12.0381931059461	0.03202983276644	12.0381931059461	0.03202983276644	0.592556702561492	359.307	336.123	358.093227456	116	0	0.17816683181896	-0.289964969358695	0.289964969358695	0.17816683181896	1.13636363636364	1.77272727272727	2.40909090909091	79.91873115274	9.72444467665427	2.2594300128757	-2.32368742326025	2.40112112078356	-2.18705197825457	9.10299548795241	-0.109902098843515	2.06337078303575	630.176019845407	16.1649259390002	13.5263352605497	15.1123317996644	10.3818472802651	7.74294757301493	8.53594584257228	6.55202890485936	7.46770443365105	4.26678830282113	4.79545381585937	2.98362066528963	3.24795342180875	-1.41	68848.7478905644	16.9519605855129	7.23492880081723	4.54103754547139	141.495022176653	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	59.6352971779909	67.0225229102227	4.47271951583241	0	4.79453718407182	27.7892089511482	0	0	5.41499046939678	40.0336764678499	0	63.675908662016	0	0	0	0	0	15.9299438979493	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	58.112457170319	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	0	16.4569926304554	23.9878523059906	12.1520402136678	36.4175084875142	36.7011554970212	0	1.03964319683094	3.40331703866081	12.0381931059461	0	3.93871977088969	0.03202983276644	7.903191179645	10.7722045880291	6.7060346205653	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	6.11420000000001	97.6550000000001	4.72353819582676
CHEMBL2152336	CC1=C(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)C(C)(C)CCC1	12.0512795256992	-0.017561859620392	12.0512795256992	0.017561859620392	0.715168400812257	305.421	282.237	305.177964356	118	0	0.178166831823207	-0.289964969358687	0.289964969358687	0.178166831823207	1.17391304347826	1.82608695652174	2.43478260869565	16.1371848940795	9.72444423395725	2.25946634408532	-2.32368750427436	2.40106708150932	-2.18705259405033	6.01824706474983	-0.109902518210591	2.06236334054074	709.203619155714	16.8720327201867	14.0955843830405	14.0955843830405	10.9198520827259	8.0275721342603	8.0275721342603	6.73428954809317	6.73428954809317	4.43656625669164	4.43656625669164	3.07849551903809	3.07849551903809	-2.4	120622.090944598	16.9617969821674	7.24167627835448	4.53230613037117	138.384996366877	0	0	5.78324494636494	0	0	0	4.79453718407182	0	5.26189155473849	0	43.7053532800415	67.0225229102227	0	11.6326728044893	4.79453718407182	11.8592650531988	5.26189155473849	0	5.41499046939678	40.0336764678499	0	64.7666406378806	0	6.06922131279227	0	0	0	0	5.78324494636494	4.79453718407182	16.7461033369275	51.1605794512439	53.6397376544866	0	6.07602010683388	0	40.86	0	4.79453718407182	0	11.1982354157617	5.563451491697	11.984273114623	23.9878523059906	30.3607944574249	18.2087542437571	26.8404329118641	5.26189155473849	0	0	12.0512795256992	8.76852328279179	4.37070932668412	-0.017561859620392	9.25017234570594	10.5109627114808	6.64924800059187	0	0.333333333333333	23	0	2	1	0	1	1	0	1	2	0	2	4	0	0	0	2	5.22338	94.6700000000001	4.92445303860747
CHEMBL474292	CC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)CCC1	12.519554495739	-4.34803153027174	12.519554495739	0.06572763469164	0.577790656200355	348.408	325.224	348.170100016	134	0	0.415910214153842	-0.289964969358749	0.415910214153842	0.289964969358749	1.08	1.68	2.24	19.413177943993	9.7244440551167	2.29471838783515	-2.32368920142917	2.40174961136773	-2.18705774761192	6.01821392788771	-0.137159114123534	2.05684771388045	716.503211408607	18.6649259390002	14.7822642065682	14.7822642065682	11.5931721456703	8.37091204602416	8.37091204602416	7.12024521826081	7.12024521826081	4.63479364717205	4.63479364717205	3.19294215629271	3.19294215629271	-2.1	219570.144903429	19.2277253549483	7.42245870221367	5.18446147500314	146.489022894187	0	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	43.7053532800415	67.0225229102227	0	5.563451491697	17.9657823270963	11.8592650531988	0	0	5.41499046939678	46.2099749852934	0	64.7666406378806	0	0	0	13.1712451430245	0	0	5.78324494636494	10.9708357015153	5.41499046939678	51.1605794512439	53.6397376544866	0	6.07602010683388	0	17.07	11.7397500091405	17.9657823270963	0	11.1982354157617	5.563451491697	31.3951990057012	41.5070035175634	0	6.07602010683388	20.7712115990719	0	37.558663487217	0	12.0267116244646	0	2.44351114122544	-0.179100568468128	4.73402451297834	5.29237150049749	6.45715163541858	0	0.380952380952381	25	0	1	1	0	1	1	0	1	1	0	4	4	0	0	0	2	6.3705	94.957	4.92081875395238
CHEMBL474083	CC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)CCC1O	12.529293724764	-4.3712800308554	12.529293724764	0.113855698641694	0.732278886441103	364.407	341.223	364.165014636	140	0	0.415910214153842	-0.388754004909987	0.415910214153842	0.388754004909987	1.15384615384615	1.73076923076923	2.30769230769231	19.4131796048063	9.71423587626358	2.30871127500559	-2.34944258226801	2.40388584864122	-2.26708676136885	6.0182872315144	-0.137159836795465	2.09210899137621	750.456023228341	19.5351694270032	15.0997212900712	15.0997212900712	12.0038557481932	8.47248097023672	8.47248097023672	7.22384735420523	7.22384735420523	4.78890191792319	4.78890191792319	3.10162514697685	3.10162514697685	-2.14	334591.960464346	20.1753298050741	7.62105896860817	4.94471780105376	151.283256646383	5.10652739484071	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	38.1322487499722	66.1748058173659	0	11.6674178794453	23.072309721937	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.7666406378806	0	0	0	13.1712451430245	0	0	16.993738728954	10.9708357015153	5.41499046939678	44.7397578283179	53.6397376544866	0	6.07602010683388	0	37.3	17.8437163968888	23.072309721937	0	11.1982354157617	11.984273114623	29.6997648199878	30.3607944574249	6.07602010683388	6.92373719969062	13.8474743993812	0	37.5878811742918	0	12.0457379850088	10.006471549234	1.50603883986425	-0.262906312988158	4.61844140921342	2.64822075699429	6.01678126504821	0	0.380952380952381	26	1	2	1	0	1	1	0	1	2	1	5	4	0	0	0	2	5.34130000000001	96.3468000000001	4.99139982823808
CHEMBL456408	CC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2F)C(C)(C)CCC1O	13.7876962749185	-4.62044669752207	13.7876962749185	0.103180941358024	0.553016312053581	382.397	360.221	382.155592824	146	0	0.416013909870768	-0.388754004909987	0.416013909870768	0.388754004909987	1.22222222222222	1.85185185185185	2.44444444444444	19.4132062339003	9.71423504462095	2.31409719376535	-2.34944261457977	2.40417836997295	-2.26709050044765	6.01855450373645	-0.137348849359586	2.15834575744785	813.960779679802	20.4054129150063	15.4003354938908	15.4003354938908	12.4145393507162	8.578129873408	8.578129873408	7.33813102009849	7.33813102009849	4.8657776785729	4.8657776785729	3.15059343905426	3.15059343905426	-2.21	481678.282839749	21.0941838357684	7.8043226177189	5.15944292024119	155.448792049309	5.10652739484071	5.8172208410459	5.78324494636494	0	0	6.17629851744348	4.79453718407182	4.39041504767482	13.1712451430245	0	25.9898615746767	66.6873744325028	5.563451491697	11.6674178794453	27.4627247696118	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.5174944104649	0	0	0	17.5616601906993	0	0	16.993738728954	10.9708357015153	11.2322113104427	44.7397578283179	47.573370586025	0	6.07602010683388	0	37.3	29.4441821842996	27.4627247696118	0	10.9784419610938	12.4871886913876	41.8518050336555	6.07602010683388	6.07602010683388	20.7712115990719	0	0	51.4155774492104	0	12.0345890810028	9.99533748128174	0.331288325460959	-1.47369933693684	2.15496476567364	1.49725463317103	5.87802093446969	0	0.380952380952381	27	1	2	1	0	1	1	0	1	2	1	6	4	0	0	0	2	5.48040000000001	96.3048	5.33724216831843
CHEMBL2152338	CC1=C(/C=C/C(=O)/C=C/c2ccc(C)cc2)C(C)(C)CCC1	12.0474523652053	0.04374858276644	12.0474523652053	0.04374858276644	0.65474071017603	294.438	268.23	294.198365452	116	0	0.178166831790944	-0.289964969358749	0.289964969358749	0.178166831790944	1.04545454545455	1.68181818181818	2.31818181818182	16.1371836699859	9.72444433312614	2.25942007159183	-2.32368761300004	2.40104958450382	-2.18705230251326	6.01816722282129	-0.10990222601374	2.06337078303575	624.3759158648	16.1649259390002	14.1483707875405	14.1483707875405	10.3818472802651	8.05396533651032	8.05396533651032	6.91116128381299	6.91116128381299	4.47413347848473	4.47413347848473	3.08729325312143	3.08729325312143	-1.89	68848.7478905644	16.4799912999984	6.91315153525968	4.30087490096025	133.992416685408	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	61.4015389086617	61.8135259729901	0	0	4.79453718407182	11.8592650531988	0	0	5.41499046939678	46.9574136675405	0	64.7666406378806	0	0	0	0	0	0	5.78324494636494	4.79453718407182	12.3387276690874	51.1605794512439	53.6397376544866	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	29.5513037976875	12.1520402136678	24.284774350591	39.8276829356857	0	0	0	12.0474523652053	0	5.21247798149473	0.04374858276644	8.16360784631167	10.8378055733279	8.77824098422729	0	0.380952380952381	22	0	1	1	0	1	1	0	1	1	0	1	4	0	0	0	2	5.66012	94.692	4.6675615400844
CHEMBL2152346	CC1=C(/C=C/C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C(C)(C)CCC1	12.0733308750455	-0.029864890400605	12.0733308750455	0.029864890400605	0.555649162438699	349.301	327.125	348.104770684	122	0	0.178166838547068	-0.28996496933162	0.28996496933162	0.178166838547068	1.1304347826087	1.82608695652174	2.47826086956522	35.4982618745891	9.72444454152831	2.25957110455043	-2.32368860019411	2.40142775962957	-2.18705342174603	6.41589027674132	-0.109902242166454	2.09233814142976	693.593266627082	17.0351694270032	13.8269494643693	15.3388073564063	10.792530882788	7.84859647618621	8.60452542220467	6.67402384325619	7.4884240967374	4.3404405315665	5.07946981030451	3.02577945797153	3.33231024587002	-1.31	100908.252452538	18.0348087653527	7.50623370200577	4.82815978063166	148.234007024775	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	60.8408659920449	67.0225229102227	0	10.0452666274827	4.79453718407182	35.0611448336639	0	0	5.41499046939678	40.0336764678499	0	63.1820887052047	0	0	0	0	0	23.201879780465	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	47.573370586025	10.0452666274827	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	10.0452666274827	18.405094737549	17.5670306830645	30.3607944574249	12.1423871752955	20.7712115990719	23.201879780465	0	11.8486695625705	12.0733308750455	0.998633901392532	3.68087129454374	-0.029864890400605	5.30112391176244	10.4533017011146	6.64615586619354	0	0.35	23	0	1	1	0	1	1	0	1	1	0	3	4	0	0	0	2	6.6585	99.975	4.44977164694491
CHEMBL2152334	CC1=C(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)C(C)(C)CCC1	12.0213892650682	0.010762471655329	12.0213892650682	0.010762471655329	0.622315359018238	314.856	291.672	314.143743036	116	0	0.178166831831232	-0.289964969358671	0.289964969358671	0.178166831831232	1.13636363636364	1.77272727272727	2.40909090909091	35.4956914299958	9.72444466186744	2.25943259636169	-2.32368736467792	2.40111150253421	-2.18705189631946	6.30126976317199	-0.109902106783148	2.06337078303575	630.176019845407	16.1649259390002	13.5263352605497	14.2822642065682	10.3818472802651	7.74294757301493	8.12091204602416	6.55202890485936	6.98846468533134	4.26678830282113	4.51876461816062	2.98362066528963	3.10960882295938	-1.6	68848.7478905644	16.7650973884182	7.10706371191136	4.44538925596093	137.930740797893	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	55.306293170274	67.0225229102227	5.02263331374133	0	4.79453718407182	23.4602049434313	0	0	5.41499046939678	40.0336764678499	0	64.2258224599249	0	0	0	0	0	11.6009398902325	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	53.6397376544866	5.02263331374133	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	5.02263331374133	11.984273114623	23.9878523059906	12.1520402136678	36.4175084875142	20.7712115990719	11.6009398902325	0	5.84319814750701	12.0213892650682	0.699365419053162	3.85412215329964	0.010762471655329	7.43058315495364	10.6531509480424	6.6818728848651	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	6.00510000000001	94.965	5.02227639471115
CHEMBL460410	CC1=C(/C=C/C(=O)/C=C/c2ccc(F)c(C(F)(F)F)c2)C(C)(C)CCC1O	13.2843893418883	-4.79638226338495	13.2843893418883	0.078045910493828	0.553016312053581	382.397	360.221	382.155592824	146	0	0.418742992461687	-0.388754004909987	0.418742992461687	0.388754004909987	1.22222222222222	1.85185185185185	2.48148148148148	19.4133047696186	9.71423460045302	2.33756355074958	-2.34944246800418	2.40440228028626	-2.2670880373137	6.01846433729971	-0.139538397209242	2.18426853492395	813.960779679802	20.4054129150063	15.4003354938908	15.4003354938908	12.4145393507162	8.578129873408	8.578129873408	7.34112255217034	7.34112255217034	4.84670879296437	4.84670879296437	3.1822061766518	3.1822061766518	-2.21	479370.254430686	21.0941838357684	7.8043226177189	5.15944292024119	155.448792049309	5.10652739484071	5.8172208410459	5.78324494636494	0	0	6.17629851744348	4.79453718407182	4.39041504767482	13.1712451430245	0	32.0658816815106	66.1748058173659	0	11.6674178794453	27.4627247696118	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.5174944104649	0	0	0	17.5616601906993	0	0	16.993738728954	10.9708357015153	11.2322113104427	44.7397578283179	47.573370586025	0	6.07602010683388	0	37.3	29.4441821842996	27.4627247696118	0	10.9784419610938	12.4871886913876	29.70941785836	18.2184072821294	6.07602010683388	20.7712115990719	0	0	51.4669323675532	0	12.0520140857269	9.99850851918305	0.222195349443727	-1.76813029290684	2.55989642222056	1.42508506259902	5.87683181951372	0	0.380952380952381	27	1	2	1	0	1	1	0	1	2	1	6	4	0	0	0	2	5.48040000000001	96.3048	5.13667713987954
CHEMBL475309	CC1=C(/C=C/C(=O)/C=C/c2ccc(F)cc2)C(C)(C)CCC1	12.8142870299247	-0.27285680316906	12.8142870299247	0.05000141723356	0.671591642496447	298.401	275.217	298.173293576	116	0	0.178166831881037	-0.289964969358574	0.289964969358574	0.178166831881037	1.13636363636364	1.77272727272727	2.40909090909091	19.142142079866	9.72444461779187	2.25944306740444	-2.32368716198299	2.40104775191094	-2.1870526144073	6.01809939389035	-0.109902517887106	2.06337078303575	630.176019845407	16.1649259390002	13.5263352605497	13.5263352605497	10.3818472802651	7.74294757301493	7.74294757301493	6.55202890485936	6.55202890485936	4.26678830282113	4.26678830282113	2.98362066528963	2.98362066528963	-1.96	68848.7478905644	16.4111922971273	6.86657477557664	4.26626196284481	131.793009973938	0	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	43.7053532800415	67.0225229102227	0	0	9.18495223174664	11.8592650531988	0	0	5.41499046939678	40.0336764678499	0	65.0204099872295	0	0	0	4.39041504767482	0	0	5.78324494636494	4.79453718407182	11.2322113104427	45.5971279595469	53.6397376544866	0	6.07602010683388	0	17.07	0	9.18495223174664	0	17.0154562568076	0	18.405094737549	35.7757849268216	24.284774350591	6.07602010683388	20.7712115990719	0	12.8142870299247	0	11.9733782911313	0	3.61241467447095	-0.322858220402621	6.08027451297834	10.3129976909376	6.61283935429311	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	5.4908	89.913	4.58838029403677
CHEMBL511351	CC1=C(/C=C/C(=O)/C=C/c2ccc(F)cc2)C(C)(C)CCC1O	12.8254773048513	-0.423579312890072	12.8254773048513	0.040908213434593	0.833055016535124	314.4	291.216	314.168208196	122	0	0.178166844611576	-0.388754004909987	0.388754004909987	0.178166844611576	1.21739130434783	1.82608695652174	2.47826086956522	19.1421427396534	9.71423634952603	2.30327125149035	-2.34944155266276	2.4031670347924	-2.26708593023313	6.01817245552849	-0.109905924870716	2.10753364849019	663.387018494843	17.0351694270032	13.8437923440528	13.8437923440528	10.792530882788	7.84451649722749	7.84451649722749	6.65563104080377	6.65563104080377	4.42089657357228	4.42089657357228	2.89230365597378	2.89230365597378	-2	105144.148386823	17.3553719008264	7.05078125	4.48753462603878	136.587243726133	5.10652739484071	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	38.1322487499722	66.1748058173659	0	6.1039663877483	14.2914796265873	11.8592650531988	0	0	5.41499046939678	39.7168212326722	0	65.0204099872295	0	0	0	4.39041504767482	0	0	16.993738728954	4.79453718407182	11.2322113104427	39.1763063366209	53.6397376544866	0	6.07602010683388	0	37.3	6.1039663877483	14.2914796265873	0	17.0154562568076	0	29.5513037976875	24.284774350591	18.2087542437571	12.9997573065245	13.8474743993812	0	12.8254773048513	0	11.9924046516755	9.99869944039046	2.69942599134338	-0.431147583156269	5.96469140921342	7.6946464684262	6.17246898392274	0	0.35	23	1	2	1	0	1	1	0	1	2	1	3	4	0	0	0	2	4.4616	91.3028	5.20760831050175
CHEMBL2152339	CC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1	12.0474523652053	-0.441107245805464	12.0474523652053	0.041958011645755	0.42127176873198	325.408	302.224	325.167793596	126	0	0.268964854465323	-0.289964969358287	0.289964969358287	0.268964854465323	1.16666666666667	1.79166666666667	2.375	16.6282306192101	9.72444442315094	2.25965968487784	-2.32368732222206	2.40118799798377	-2.18705297021454	6.01832610548852	-0.384441142020629	2.0561491616409	721.755785666481	17.7422762081898	14.4120809639682	14.4120809639682	11.292530882788	8.14272050593041	8.14272050593041	6.84911968945557	6.84911968945557	4.50068985432927	4.50068985432927	3.11687830959479	3.11687830959479	-2.49	170388.604660507	17.8575033851385	7.38662854795832	4.50736854544318	142.280450293511	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	31.5726191431183	67.0225229102227	12.1327341369232	4.92331104881767	9.71784823288949	17.5466513278824	0	0	5.41499046939678	40.0336764678499	0	69.3175074149492	0	0	0	5.68738627468356	0	0	10.7065559951826	4.79453718407182	15.5293087381624	45.5971279595469	53.6397376544866	0	6.07602010683388	0	60.21	4.92331104881767	14.9088554528374	0	16.8856216904453	0	18.405094737549	35.7757849268216	24.284774350591	6.07602010683388	20.7712115990719	0	0	0	22.2191340086653	10.6127888892654	3.52575871785239	-0.087938660031914	6.11360784631167	10.1336955257276	6.56628700554296	0	0.35	24	0	4	1	0	1	1	0	1	3	0	4	5	0	0	0	2	5.2599	96.6094	5.72124639904717
CHEMBL463786	CC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1O	12.0664787257496	-0.460529215776885	12.0664787257496	0.017474393412137	0.493540360513036	341.407	318.223	341.162708216	132	0	0.268964854465323	-0.388754004909987	0.388754004909987	0.268964854465323	1.24	1.84	2.44	16.6282480046923	9.71423618608634	2.30344100640855	-2.34944156309492	2.40331192834852	-2.26708596810117	6.01839945032756	-0.384441229623284	2.0942125149681	754.405761788138	18.6125196961929	14.7295380474712	14.7295380474712	11.703214485311	8.24428943014297	8.24428943014297	6.95272182539999	6.95272182539999	4.65479812508041	4.65479812508041	3.02556130027894	3.02556130027894	-2.53	259569.723479538	18.8035990482914	7.57155642124865	4.7325572543253	147.074684045707	5.10652739484071	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	25.999514613049	66.1748058173659	12.1327341369232	11.027277436566	14.8243756277302	17.5466513278824	0	0	5.41499046939678	39.7168212326722	0	69.3175074149492	0	0	0	5.68738627468356	0	0	21.9170497777716	4.79453718407182	15.5293087381624	39.1763063366209	53.6397376544866	0	6.07602010683388	0	80.44	11.027277436566	20.0153828476781	0	16.8856216904453	0	29.5513037976875	24.284774350591	24.284774350591	6.92373719969062	13.8474743993812	0	0	0	22.2240331838186	20.6385064702454	2.5882864164912	-0.171744404551944	5.99802474254675	7.51364362294408	6.12591663517259	0	0.35	25	1	5	1	0	1	1	0	1	4	1	5	5	0	0	0	2	4.2307	97.9992	4.82390874094432
CHEMBL513772	CC1=C(/C=C/C(=O)/C=C/c2cccc(C#N)c2)C(C)(C)CCC1O	12.0890028974553	-0.419406839093472	12.0890028974553	0.036771390661407	0.845683235944692	321.42	298.236	321.172878976	124	0	0.178166850167957	-0.388754004909987	0.388754004909987	0.178166850167957	1.33333333333333	2.04166666666667	2.75	16.2664087325797	9.71423486615425	2.30330641305543	-2.34944216220126	2.40319866004371	-2.26708642487405	6.01850444633479	-0.109905997577353	2.13630943531084	760.288578076144	17.7422762081898	14.4130414665435	14.4130414665435	11.3305356852488	8.12914105847286	8.12914105847286	6.84134600773153	6.84134600773153	4.56661826622655	4.56661826622655	3.0302980937481	3.0302980937481	-2.44	181757.239738096	17.9067506664655	7.41979691999348	4.3053873293795	143.179230119073	5.10652739484071	0	5.78324494636494	0	0	0	4.79453718407182	0	5.26189155473849	0	38.1322487499722	66.1748058173659	0	17.7366391922376	9.90106457891253	11.8592650531988	5.26189155473849	0	5.41499046939678	39.7168212326722	0	64.7666406378806	0	6.06922131279227	0	0	0	0	16.993738728954	4.79453718407182	16.7461033369275	44.7397578283179	53.6397376544866	0	6.07602010683388	0	61.09	6.1039663877483	9.90106457891253	0	11.1982354157617	5.563451491697	29.5513037976875	6.07602010683388	30.3511414190526	19.0661243749861	19.9166957121735	5.26189155473849	0	0	12.0890028974553	18.9154681777673	3.33263382510948	-0.117107426303855	9.18156514437296	7.81622875406404	6.19887529420143	0	0.333333333333333	24	1	3	1	0	1	1	0	1	3	1	3	4	0	0	0	2	4.19418	96.0598	5.14266750356873
CHEMBL474291	CC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2)C(C)(C)CCC1	12.6954907336284	-4.38459519895365	12.6954907336284	0.045503632295434	0.577790656200355	348.408	325.224	348.170100016	134	0	0.415930869111486	-0.289964969353179	0.415930869111486	0.289964969353179	1.16	1.84	2.48	19.4131781868403	9.72444267935808	2.29801567628864	-2.32368870932011	2.4018472131286	-2.18706012841884	6.01835233820985	-0.137165435698436	2.11228255869106	733.753211408607	18.6649259390002	14.7822642065682	14.7822642065682	11.5931721456703	8.37091204602416	8.37091204602416	7.12369954195476	7.12369954195476	4.61073738595581	4.61073738595581	3.22839526931137	3.22839526931137	-2.1	218371.021903936	19.2277253549483	7.42245870221367	5.18446147500314	146.489022894187	0	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	43.7053532800415	67.0225229102227	0	5.563451491697	17.9657823270963	11.8592650531988	0	0	5.41499046939678	46.2099749852934	0	64.7666406378806	0	0	0	13.1712451430245	0	0	5.78324494636494	10.9708357015153	5.41499046939678	51.1605794512439	53.6397376544866	0	6.07602010683388	0	17.07	11.7397500091405	17.9657823270963	0	11.1982354157617	5.563451491697	31.3951990057012	35.4406364491018	6.06636706846161	6.07602010683388	20.7712115990719	0	38.0864722008853	0	12.0401250708617	0	2.15112468913696	-0.236958144368859	4.92170566472723	4.95409723091175	6.41676662117929	0	0.380952380952381	25	0	1	1	0	1	1	0	1	1	0	4	4	0	0	0	2	6.3705	94.957	5.11350927482752
CHEMBL506089	CC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2)C(C)(C)CCC1O	12.706681008555	-4.41154430042198	12.706681008555	0.134079701037899	0.732278886441103	364.407	341.223	364.165014636	140	0	0.415930869111486	-0.388754004909987	0.415930869111486	0.388754004909987	1.23076923076923	1.88461538461538	2.53846153846154	19.413179847749	9.71423472025564	2.31001968773252	-2.34944251403057	2.40398339272834	-2.26708730464815	6.018425705817	-0.137166168383539	2.14624365907929	767.706023228341	19.5351694270032	15.0997212900712	15.0997212900712	12.0038557481932	8.47248097023672	8.47248097023672	7.22730167789918	7.22730167789918	4.76484565670695	4.76484565670695	3.13707825999551	3.13707825999551	-2.14	332760.084017551	20.1753298050741	7.62105896860817	4.94471780105376	151.283256646383	5.10652739484071	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	38.1322487499722	66.1748058173659	0	11.6674178794453	23.072309721937	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.7666406378806	0	0	0	13.1712451430245	0	0	16.993738728954	10.9708357015153	5.41499046939678	44.7397578283179	53.6397376544866	0	6.07602010683388	0	37.3	17.8437163968888	23.072309721937	0	11.1982354157617	11.984273114623	29.6997648199878	30.3607944574249	6.07602010683388	6.92373719969062	13.8474743993812	0	38.1200430256649	0	12.0591514314059	10.0067402142279	1.20942082388511	-0.320763888888889	4.81001169662592	2.30566711293687	5.97639625080892	0	0.380952380952381	26	1	2	1	0	1	1	0	1	2	1	5	4	0	0	0	2	5.34130000000001	96.3468000000001	5.45593195564972
CHEMBL460637	CC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2F)C(C)(C)CCC1O	13.9557749786222	-4.79638226338495	13.9557749786222	0.19746447470045	0.553016312053581	382.397	360.221	382.155592824	146	0	0.418744263297045	-0.388754004909987	0.418744263297045	0.388754004909987	1.22222222222222	1.85185185185185	2.48148148148148	19.4133050480162	9.71423372937797	2.34216123184138	-2.34944267944814	2.40458993636637	-2.26709241941119	6.01871350211278	-0.139546418727352	2.21302539000785	813.960779679802	20.4054129150063	15.4003354938908	15.4003354938908	12.4313761031218	8.58411293755171	8.58411293755171	7.3106214817012	7.3106214817012	4.87199032591416	4.87199032591416	3.20945168614437	3.20945168614437	-2.21	487918.975674205	21.0941838357684	7.8043226177189	4.94578054070257	155.448792049309	5.10652739484071	5.8172208410459	5.78324494636494	0	0	6.17629851744348	4.79453718407182	4.39041504767482	13.1712451430245	0	32.0562286431384	60.6210073640412	5.563451491697	11.6674178794453	27.4627247696118	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.5174944104649	0	0	0	17.5616601906993	0	0	16.993738728954	10.9708357015153	11.2322113104427	44.7397578283179	47.573370586025	0	6.07602010683388	0	37.3	29.4441821842996	27.4627247696118	0	10.9784419610938	12.4871886913876	35.7854379651939	12.1423871752955	6.07602010683388	20.7712115990719	0	0	52.1383180042871	0	12.0480025273998	9.99560614627568	-0.226903764592255	-1.89250598691165	2.91415079382688	1.01902969281731	5.83763592023041	0	0.380952380952381	27	1	2	1	0	1	1	0	1	2	1	6	4	0	0	0	2	5.4804	96.3048	5.67778070526608
CHEMBL472876	CC1=C(/C=C/C(=O)/C=C/c2cccc(C)c2)C(C)(C)CCC1	12.0654433578987	0.044610733182162	12.0654433578987	0.044610733182162	0.65474071017603	294.438	268.23	294.198365452	116	0	0.178166833081414	-0.289964969353505	0.289964969353505	0.178166833081414	1.13636363636364	1.86363636363636	2.54545454545455	16.137183734227	9.72444286660086	2.2594314310038	-2.32368900981247	2.40105974838242	-2.1870543237654	6.01827338579645	-0.10990238906856	2.08242431948436	641.6259158648	16.1649259390002	14.1483707875405	14.1483707875405	10.3818472802651	8.05396533651032	8.05396533651032	6.91461560750694	6.91461560750694	4.43891266758386	4.43891266758386	3.18351829798637	3.18351829798637	-1.89	67307.7189485705	16.4799912999984	6.91315153525968	4.30087490096025	133.992416685408	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	61.4015389086617	61.8135259729901	0	0	4.79453718407182	11.8592650531988	0	0	5.41499046939678	46.9574136675405	0	64.7666406378806	0	0	0	0	0	0	5.78324494636494	4.79453718407182	12.3387276690874	51.1605794512439	53.6397376544866	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	29.5513037976875	12.1520402136678	24.284774350591	39.8276829356857	0	0	0	12.0654433578987	0	5.19755834386607	0.044610733182162	8.14816399806056	10.851854738469	8.77570216185684	0	0.380952380952381	22	0	1	1	0	1	1	0	1	1	0	1	4	0	0	0	2	5.66012	94.692	4.45593195564972
CHEMBL456832	CC1=C(/C=C/C(=O)/C=C/c2cccc(C)c2)C(C)(C)CCC1O	12.0844697184429	-0.388321204642453	12.0844697184429	0.000346951854663	0.823200656731713	310.437	284.229	310.193280072	122	0	0.178166845811954	-0.388754004909987	0.388754004909987	0.178166845811954	1.21739130434783	1.91304347826087	2.60869565217391	16.2664073574976	9.71423487818619	2.30326156627312	-2.34944261044294	2.40317917688818	-2.26708637878815	6.01834656046176	-0.109905797091692	2.12598377707958	674.836914514236	17.0351694270032	14.4658278710436	14.4658278710436	10.792530882788	8.15553426072288	8.15553426072288	7.01821774345136	7.01821774345136	4.593020938335	4.593020938335	3.09220128867051	3.09220128867051	-1.93	102845.966123025	17.4242708878883	7.09660836342858	4.5216602178021	138.786650437604	5.10652739484071	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	55.8284343785925	60.9658088801333	0	6.1039663877483	9.90106457891253	11.8592650531988	0	0	5.41499046939678	46.6405584323628	0	64.7666406378806	0	0	0	0	0	0	16.993738728954	4.79453718407182	12.3387276690874	44.7397578283179	53.6397376544866	0	6.07602010683388	0	37.3	0	9.90106457891253	0	17.30220180351	0	29.5513037976875	5.563451491697	12.1520402136678	50.2649828868955	13.8474743993812	0	0	0	12.0844697184429	10.0329145893034	4.25585447861422	-0.039195011337869	8.03647002995925	8.2333323018441	8.31282055984062	0	0.380952380952381	23	1	2	1	0	1	1	0	1	2	1	2	4	0	0	0	2	4.63092000000001	96.0818	5.20760831050175
CHEMBL448812	CC1=C(/C=C/C(=O)/C=C/c2cccc(F)c2)C(C)(C)CCC1	13.0720668127567	-0.296410530006309	13.0720668127567	0.077838246409675	0.671591642496447	298.401	275.217	298.173293576	116	0	0.178166845169985	-0.289964969304788	0.289964969304788	0.178166845169985	1.22727272727273	1.95454545454545	2.63636363636364	19.1421432536623	9.72444433869175	2.25946190471191	-2.32368804384424	2.40105679672098	-2.18705472034371	6.01812555120911	-0.10990293384872	2.08242431948436	647.426019845407	16.1649259390002	13.5263352605497	13.5263352605497	10.3818472802651	7.74294757301493	7.74294757301493	6.55548322855331	6.55548322855331	4.24545698501366	4.24545698501366	3.0199903136623	3.0199903136623	-1.96	67307.7189485705	16.4111922971273	6.86657477557664	4.26626196284481	131.793009973938	0	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	43.7053532800415	67.0225229102227	0	0	9.18495223174664	11.8592650531988	0	0	5.41499046939678	40.0336764678499	0	65.0204099872295	0	0	0	4.39041504767482	0	0	5.78324494636494	4.79453718407182	11.2322113104427	45.5971279595469	53.6397376544866	0	6.07602010683388	0	17.07	0	9.18495223174664	0	17.0154562568076	5.563451491697	12.841643245852	35.7757849268216	24.284774350591	6.07602010683388	20.7712115990719	0	13.0720668127567	0	11.9716933578987	0	3.45979532015337	-0.374248776415984	6.19983066472723	10.158527705815	6.59566824839823	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	5.49080000000001	89.913	4.7281583934635
CHEMBL460409	CC1=C(/C=C/C(=O)/C=C/c2cccc(F)c2)C(C)(C)CCC1O	13.0850585396908	-0.42998787130912	13.0850585396908	0.049239825004841	0.833055016535124	314.4	291.216	314.168208196	122	0	0.178166857900524	-0.388754004909987	0.388754004909987	0.178166857900524	1.30434782608696	2	2.69565217391304	19.1421439137664	9.71423611390094	2.30328443429112	-2.34944197302822	2.40317621042998	-2.26708648390787	6.01819863210243	-0.109906339967988	2.12598377707958	680.637018494843	17.0351694270032	13.8437923440528	13.8437923440528	10.792530882788	7.84451649722749	7.84451649722749	6.65908536449772	6.65908536449772	4.3995652557648	4.3995652557648	2.92867330434645	2.92867330434645	-2	102845.966123025	17.3553719008264	7.05078125	4.48753462603878	136.587243726133	5.10652739484071	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	38.1322487499722	66.1748058173659	0	6.1039663877483	14.2914796265873	11.8592650531988	0	0	5.41499046939678	39.7168212326722	0	65.0204099872295	0	0	0	4.39041504767482	0	0	16.993738728954	4.79453718407182	11.2322113104427	39.1763063366209	53.6397376544866	0	6.07602010683388	0	37.3	6.1039663877483	14.2914796265873	0	17.0154562568076	5.563451491697	23.9878523059906	24.284774350591	24.284774350591	6.92373719969062	13.8474743993812	0	13.0850585396908	0	11.9907197184429	9.99741163072352	2.54680663702579	-0.486769703060287	6.08813669662592	7.54000526919015	6.15529787802786	0	0.35	23	1	2	1	0	1	1	0	1	2	1	3	4	0	0	0	2	4.46160000000001	91.3028	4.79588001734408
CHEMBL451003	CC1=C(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)CCC1	12.0654433578987	-0.444966086541386	12.0654433578987	0.018404284808506	0.42127176873198	325.408	302.224	325.167793596	126	0	0.269522226431287	-0.289964969225175	0.289964969225175	0.269522226431287	1.25	1.95833333333333	2.625	16.628236535952	9.72444386180956	2.25972159561061	-2.32368696858069	2.40121930413296	-2.1870544861955	6.01862033553391	-0.384446991588571	2.10196842675036	739.005785666481	17.7422762081898	14.4120809639682	14.4120809639682	11.292530882788	8.14272050593041	8.14272050593041	6.85257401314952	6.85257401314952	4.47781226598446	4.47781226598446	3.15175802361044	3.15175802361044	-2.49	169157.528266601	17.8575033851385	7.38662854795832	4.50736854544318	142.280450293511	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	43.7053532800415	54.8897887732995	12.1327341369232	4.92331104881767	9.71784823288949	17.5466513278824	0	0	5.41499046939678	40.0336764678499	0	69.3175074149492	0	0	0	5.68738627468356	0	0	10.7065559951826	4.79453718407182	15.5293087381624	45.5971279595469	53.6397376544866	0	6.07602010683388	0	60.21	4.92331104881767	14.9088554528374	0	16.8856216904453	5.563451491697	12.841643245852	35.7757849268216	24.284774350591	6.07602010683388	20.7712115990719	0	0	0	22.3792356256974	10.7587583543401	3.34361703685658	-0.122055933484505	6.22038622028278	9.96023857414221	6.54315345549882	0	0.35	24	0	4	1	0	1	1	0	1	3	0	4	5	0	0	0	2	5.2599	96.6094	5
CHEMBL456839	CC1=C(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)CCC1O	12.0844697184429	-0.467477318187233	12.0844697184429	0.010310897315767	0.493540360513036	341.407	318.223	341.162708216	132	0	0.269522226431287	-0.388754004909987	0.388754004909987	0.269522226431287	1.32	2	2.68	16.6282539376884	9.71423571117823	2.30348122487419	-2.34944130599628	2.40334359858064	-2.26708634029767	6.01869371796751	-0.384447080288447	2.13884466856329	771.655761788138	18.6125196961929	14.7295380474712	14.7295380474712	11.703214485311	8.24428943014297	8.24428943014297	6.95617614909394	6.95617614909394	4.6319205367356	4.6319205367356	3.06044101429459	3.06044101429459	-2.53	257693.082232664	18.8035990482914	7.57155642124865	4.7325572543253	147.074684045707	5.10652739484071	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	38.1322487499722	54.0420716804427	12.1327341369232	11.027277436566	14.8243756277302	17.5466513278824	0	0	5.41499046939678	39.7168212326722	0	69.3175074149492	0	0	0	5.68738627468356	0	0	21.9170497777716	4.79453718407182	15.5293087381624	39.1763063366209	53.6397376544866	0	6.07602010683388	0	80.44	11.027277436566	20.0153828476781	0	16.8856216904453	5.563451491697	23.9878523059906	24.284774350591	24.284774350591	6.92373719969062	13.8474743993812	0	0	0	22.381838988706	20.787557096121	2.40191317160473	-0.205861678004535	6.10869225218147	7.33974375092954	6.10278308512845	0	0.35	25	1	5	1	0	1	1	0	1	4	1	5	5	0	0	0	2	4.2307	97.9992	5.23657200643706
CHEMBL2152349	CC1=C(/C=C/C(=O)/C=C/c2cccc3ccccc23)C(C)(C)CCC1	12.3165968285462	0.036673752834467	12.3165968285462	0.036673752834467	0.584336174042875	330.471	304.263	330.198365452	128	0	0.178167191472503	-0.289964966346928	0.289964966346928	0.178167191472503	1	1.72	2.52	16.1371866581897	9.72443872467996	2.25966264023028	-2.32369150827838	2.4014535448786	-2.18705591594952	6.03487159699508	-0.109902134210793	1.79104159319466	872.608687212762	17.8635965517494	15.3804215951094	15.3804215951094	11.9711636777421	9.05396533651032	9.05396533651032	7.5688533542641	7.5688533542641	5.20725305752398	5.20725305752398	3.79908091014871	3.79908091014871	-2.41	444603.481817089	17.4142372964607	7.22618971993879	3.98641336245057	150.309139102746	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	74.0371886223496	65.6622372022291	0	0	4.79453718407182	22.6317134821284	0	0	5.41499046939678	40.0336764678499	0	77.4022903515685	0	0	0	0	0	0	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	71.8388388598715	0	16.8484685357635	0	17.07	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	34.7603007349201	12.1520402136678	36.4175084875142	38.9703128044567	0	0	0	12.3165968285462	2.36330819229539	3.98202425937726	0.036673752834467	14.4156280312878	10.9051006872606	6.73066824839823	0	0.291666666666667	25	0	1	1	0	1	2	0	2	1	0	1	4	0	0	0	3	6.5049	107.461	4.24872089601666
CHEMBL2152333	CC1=C(/C=C/C(=O)/C=C/c2ccccc2)C(C)(C)CCC1	11.9805156368103	0.042154195011338	11.9805156368103	0.042154195011338	0.679217496885425	280.411	256.219	280.182715388	110	0	0.178166831781211	-0.289964969358768	0.289964969358768	0.178166831781211	1.0952380952381	1.76190476190476	2.42857142857143	16.1371827679916	9.72444468500111	2.25935932075458	-2.32368731364314	2.40098438074071	-2.1870517019615	6.01807037965526	-0.109902040627443	2.06905891291736	585.524246358678	15.2946824509971	13.2257210567301	13.2257210567301	9.98800043014771	7.64328173398736	7.64328173398736	6.41116128381299	6.41116128381299	4.19635570070695	4.19635570070695	2.97387925954769	2.97387925954769	-1.89	48441.4351170757	15.4979211329236	6.70960228917219	4.28737202287644	127.627474571011	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	61.9044544854263	54.8897887732995	0	0	4.79453718407182	11.8592650531988	0	0	5.41499046939678	40.0336764678499	0	65.2695562146452	0	0	0	0	0	0	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	59.7061047229482	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	23.9878523059906	12.1520402136678	42.4838755559758	20.7712115990719	0	0	0	11.9805156368103	0	3.97926977854197	0.042154195011338	9.89456768569621	10.8077555850186	6.71240378558831	0	0.35	21	0	1	1	0	1	1	0	1	1	0	1	4	0	0	0	2	5.3517	89.9550000000001	4.90657831483776
CHEMBL473267	CC1=C(/C=C/C(=O)/C=C/c2ccccc2)C(C)(C)CCC1O	11.9995419973545	-0.386446395949463	11.9995419973545	0.003211965628768	0.840028768222326	296.41	272.218	296.177630008	116	0	0.178166844511751	-0.388754004909987	0.388754004909987	0.178166844511751	1.18181818181818	1.81818181818182	2.5	16.2664063603198	9.71423640758486	2.30320143108286	-2.34944161933569	2.40310136629284	-2.2670857135929	6.01814337125945	-0.109905449899081	2.11662461013974	618.367146371535	16.1649259390002	13.5431781402332	13.5431781402332	10.3986840326707	7.74485065819992	7.74485065819992	6.5147634197574	6.5147634197574	4.35046397145809	4.35046397145809	2.88256225023183	2.88256225023183	-1.93	73977.9266500325	16.4406766312666	6.88652521458355	4.04699725812691	132.421708323207	5.10652739484071	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	56.3313499553571	54.0420716804427	0	6.1039663877483	9.90106457891253	11.8592650531988	0	0	5.41499046939678	39.7168212326722	0	65.2695562146452	0	0	0	0	0	0	16.993738728954	4.79453718407182	5.41499046939678	39.1763063366209	59.7061047229482	0	6.07602010683388	0	37.3	0	9.90106457891253	0	17.30220180351	0	29.5513037976875	0	12.1520402136678	49.4076127556664	13.8474743993812	0	0	0	11.9995419973545	10.0069311354353	3.06628109541439	-0.041651549508693	9.75647335028544	8.19039055580108	6.27203341521794	0	0.35	22	1	2	1	0	1	1	0	1	2	1	2	4	0	0	0	2	4.3225	91.3448	4.80966830182971
CHEMBL2152343	CC1=C(/C=C/C(=O)/C=C/c2ccccc2Br)C(C)(C)CCC1	12.0765095899471	0.025394935752079	12.0765095899471	0.025394935752079	0.592556702561492	359.307	336.123	358.093227456	116	0	0.17816748703322	-0.289964963869377	0.289964963869377	0.17816748703322	1.18181818181818	1.86363636363636	2.54545454545455	79.9187311586134	9.72444457530254	2.25951469451071	-2.32368951260217	2.40125597057979	-2.18705607178132	9.10326550467996	-0.109902151180734	2.10311135445947	647.426019845407	16.1649259390002	13.5263352605497	15.1123317996644	10.3986840326707	7.74893063715864	8.54192890671599	6.5219906260123	7.37632752518682	4.28911410075562	5.01128462167058	3.0135444578965	3.43048980254756	-1.41	69912.0968553899	16.9519605855129	7.23492880081723	4.29621740012777	141.495022176653	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	59.6256441396186	67.032175948595	4.47271951583241	0	4.79453718407182	27.7892089511482	0	0	5.41499046939678	40.0336764678499	0	63.675908662016	0	0	0	0	0	15.9299438979493	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	58.112457170319	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	0	16.4569926304554	23.9878523059906	12.1520402136678	36.4175084875142	36.7011554970212	0	0.995366870449843	3.48268938103376	12.0765095899471	0	3.91646370858312	0.025394935752079	7.87523226499084	10.7578678383106	6.703808744266	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	6.1142	97.6550000000001	4.94309514866353
CHEMBL474082	CC1=C(/C=C/C(=O)/C=C/c2ccccc2C(F)(F)F)C(C)(C)CCC1O	12.9662622433945	-4.46824996566451	12.9662622433945	0.050403163580247	0.732278886441103	364.407	341.223	364.165014636	140	0	0.416485545804046	-0.388754004909987	0.416485545804046	0.388754004909987	1.19230769230769	1.80769230769231	2.46153846153846	19.4131838322517	9.71423078385472	2.32294894081272	-2.34944772551113	2.4045336143717	-2.26709656025924	6.01957127208521	-0.137310976527808	2.20606922457782	767.706023228341	19.5351694270032	15.0997212900712	15.0997212900712	12.0206925005988	8.47846403438043	8.47846403438043	7.18908933492646	7.18908933492646	4.80419034324009	4.80419034324009	3.21246411306821	3.21246411306821	-2.14	336147.188441581	20.1753298050741	7.62105896860817	4.7267238184323	151.283256646383	5.10652739484071	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	44.1986158184339	60.1084387489043	0	11.6674178794453	23.072309721937	11.8592650531988	0	0	5.41499046939678	45.8931197501157	0	64.7666406378806	0	0	0	13.1712451430245	0	0	16.993738728954	10.9708357015153	5.41499046939678	44.7397578283179	53.6397376544866	0	6.07602010683388	0	37.3	23.6269613432537	23.072309721937	0	10.9784419610938	6.42082162292601	29.70941785836	30.3511414190526	6.07602010683388	20.7712115990719	0	0	38.8987867301835	0	12.0792731953893	10.0071691089032	0.741889799180566	-0.404499244142101	5.11769578081974	1.80072283979228	5.92562845654025	0	0.380952380952381	26	1	2	1	0	1	1	0	1	2	1	5	4	0	0	0	2	5.34130000000001	96.3468000000001	5.43179827593301
CHEMBL2152344	CC1=C(/C=C/C(=O)/C=C/c2ccccc2C)C(C)(C)CCC1	12.0918157123961	0.046228269085412	12.0918157123961	0.046228269085412	0.65474071017603	294.438	268.23	294.198365452	116	0	0.178166998067073	-0.289964967950601	0.289964967950601	0.178166998067073	1.09090909090909	1.77272727272727	2.45454545454545	16.137184171095	9.72443992617847	2.25948627586381	-2.32369130050129	2.40110650304585	-2.18706010520013	6.01917882784767	-0.109901960216657	2.10311135445947	641.6259158648	16.1649259390002	14.1483707875405	14.1483707875405	10.3986840326707	8.05994840065403	8.05994840065403	6.85706569723681	6.85706569723681	4.57235287806423	4.57235287806423	3.17707244222057	3.17707244222057	-1.89	69912.0968553899	16.4799912999984	6.91315153525968	4.0659636579236	133.992416685408	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	55.8380874169647	67.3769774646871	0	0	4.79453718407182	11.8592650531988	0	0	5.41499046939678	46.9574136675405	0	64.7666406378806	0	0	0	0	0	0	5.78324494636494	4.79453718407182	12.3387276690874	51.1605794512439	53.6397376544866	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	29.5513037976875	12.1520402136678	30.3511414190526	33.7613158672241	0	0	0	12.0918157123961	0	5.20692317162555	0.046228269085412	8.08231559832417	10.8793727383078	8.77667784359433	0	0.380952380952381	22	0	1	1	0	1	1	0	1	1	0	1	4	0	0	0	2	5.66012	94.692	4.35556141053216
CHEMBL2152340	CC1=C(/C=C/C(=O)/C=C/c2ccccc2Cl)C(C)(C)CCC1	12.0487318121693	-0.01241370622323	12.0487318121693	0.01241370622323	0.622315359018238	314.856	291.672	314.143743036	116	0	0.178167699422667	-0.289964962086544	0.289964962086544	0.178167699422667	1.18181818181818	1.86363636363636	2.54545454545455	35.4956916654413	9.72444438059649	2.25952304962032	-2.32368897854617	2.40123878475363	-2.18705537558393	6.31702831452922	-0.109901924105183	2.10311135445947	647.426019845407	16.1649259390002	13.5263352605497	14.2822642065682	10.3986840326707	7.74893063715864	8.12689511016787	6.5219906260123	6.92919075275291	4.28911410075562	4.63332014866136	3.0135444578965	3.21227191231157	-1.6	69912.0968553899	16.7650973884182	7.10706371191136	4.20449221108562	137.930740797893	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	55.2966401319017	67.032175948595	5.02263331374133	0	4.79453718407182	23.4602049434313	0	0	5.41499046939678	40.0336764678499	0	64.2258224599249	0	0	0	0	0	11.6009398902325	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	53.6397376544866	5.02263331374133	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	5.02263331374133	11.984273114623	23.9878523059906	18.2280603205016	30.3414883806803	20.7712115990719	11.6009398902325	0	6.074998670973	12.0487318121693	0.655089092672065	3.72120307758175	-0.01241370622323	7.49941436375627	10.5373589457231	6.67006218779217	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	6.0051	94.965	4.94692155651658
CHEMBL473695	CC1=C(/C=C/C(=O)/C=C/c2ccccc2F)C(C)(C)CCC1	13.481596642228	-0.317133129550157	13.481596642228	0.11941052529955	0.671591642496447	298.401	275.217	298.173293576	116	0	0.178168558528055	-0.28996495485891	0.28996495485891	0.178168558528055	1.18181818181818	1.86363636363636	2.54545454545455	19.1421884398573	9.72444379740893	2.25955729532842	-2.32368713125972	2.40109745775616	-2.18706287513014	6.01832951006258	-0.109902110492937	2.10311135445947	647.426019845407	16.1649259390002	13.5263352605497	13.5263352605497	10.3986840326707	7.74893063715864	7.74893063715864	6.5219906260123	6.5219906260123	4.28911410075562	4.28911410075562	3.0135444578965	3.0135444578965	-1.96	69912.0968553899	16.4111922971273	6.86657477557664	4.03279503228008	131.793009973938	0	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	43.6957002416692	61.468724456898	5.563451491697	0	9.18495223174664	11.8592650531988	0	0	5.41499046939678	40.0336764678499	0	65.0204099872295	0	0	0	4.39041504767482	0	0	5.78324494636494	4.79453718407182	11.2322113104427	45.5971279595469	53.6397376544866	0	6.07602010683388	0	17.07	0	9.18495223174664	0	17.0154562568076	5.563451491697	12.841643245852	35.7854379651939	24.2751213122187	6.07602010683388	20.7712115990719	0	13.481596642228	0	11.9693667328042	0	3.16331556043497	-0.437571527131412	6.42564893165751	9.90733353833029	6.5736434550098	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	5.4908	89.913	4.65560772631489
CHEMBL460408	CC1=C(/C=C/C(=O)/C=C/c2ccccc2F)C(C)(C)CCC1O	13.4968629415852	-0.438209481348911	13.4968629415852	0.060172808033784	0.833055016535124	314.4	291.216	314.168208196	122	0	0.178168571258594	-0.388754004909987	0.388754004909987	0.178168571258594	1.26086956521739	1.91304347826087	2.60869565217391	19.1421891030251	9.71423563085891	2.30334982748308	-2.34944154433621	2.4032173772605	-2.26708888284125	6.01840262364976	-0.109905519359004	2.1459341221324	680.637018494843	17.0351694270032	13.8437923440528	13.8437923440528	10.8093676351936	7.8504995613712	7.8504995613712	6.62559276195672	6.62559276195672	4.44322237150676	4.44322237150676	2.92222744858064	2.92222744858064	-2	106784.218490168	17.3553719008264	7.05078125	4.2603550295858	136.587243726133	5.10652739484071	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	38.1225957116	60.6210073640412	5.563451491697	6.1039663877483	14.2914796265873	11.8592650531988	0	0	5.41499046939678	39.7168212326722	0	65.0204099872295	0	0	0	4.39041504767482	0	0	16.993738728954	4.79453718407182	11.2322113104427	39.1763063366209	53.6397376544866	0	6.07602010683388	0	37.3	6.1039663877483	14.2914796265873	0	17.0154562568076	5.563451491697	23.9878523059906	24.2944273889632	24.2751213122187	6.92373719969062	13.8474743993812	0	13.4968629415852	0	11.9883930933484	9.99579706748309	2.2503268773074	-0.555523277161084	6.31894578081974	7.28859109864448	6.13327308463943	0	0.35	23	1	2	1	0	1	1	0	1	2	1	3	4	0	0	0	2	4.4616	91.3028	4.98296666070122
CHEMBL2152342	CC1=C(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])C(C)(C)CCC1	12.0918157123961	-0.44572594199398	12.0918157123961	0.002318314735342	0.42127176873198	325.408	302.224	325.167793596	126	0	0.276081588650795	-0.289964933581031	0.289964933581031	0.276081588650795	1.20833333333333	1.875	2.54166666666667	16.628340943855	9.72444220374657	2.2600785800595	-2.32368548955408	2.40137773102673	-2.18706399886654	6.02125533555065	-0.38461157812363	2.15251015768341	739.005785666481	17.7422762081898	14.4120809639682	14.4120809639682	11.3093676351936	8.14870357007412	8.14870357007412	6.81640319147562	6.81640319147562	4.5173424691828	4.5173424691828	3.19801679551411	3.19801679551411	-2.49	171400.543043411	17.8575033851385	7.38662854795832	4.28209252984597	142.280450293511	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	37.6293331732076	61.468724456898	6.06636706846161	10.4867625405147	9.71784823288949	17.5466513278824	0	0	5.41499046939678	40.0336764678499	0	69.3175074149492	0	0	0	5.68738627468356	0	0	10.7065559951826	4.79453718407182	15.5293087381624	45.5971279595469	53.6397376544866	0	6.07602010683388	0	60.21	4.92331104881767	14.9088554528374	0	16.8856216904453	5.563451491697	12.841643245852	35.7854379651939	24.2751213122187	6.07602010683388	20.7712115990719	0	0	0	22.6190214703128	10.9729316999108	3.06520906082053	-0.17145880574452	6.37953782054639	9.70402163523234	6.51407045225498	0	0.35	24	0	4	1	0	1	1	0	1	3	0	4	5	0	0	0	2	5.2599	96.6094	5.02227639471115
CHEMBL2152347	CC1=C(/C=C/C(=O)/C=C/c2cccnc2)C(C)(C)CCC1	11.960107473545	0.01437641723356	11.960107473545	0.01437641723356	0.745604392019541	281.399	258.215	281.177964356	110	0	0.178167757094492	-0.289964961568121	0.289964961568121	0.178167757094492	1.28571428571429	2.04761904761905	2.71428571428571	16.1371844420402	9.7244463021024	2.25937280104912	-2.32368575678775	2.40096031922978	-2.18705360027438	6.01784333010947	-0.109902041205652	2.06905891291736	591.252185500997	15.2946824509971	13.0955843830405	13.0955843830405	9.98800043014771	7.49301284681501	7.49301284681501	6.28683627956012	6.28683627956012	4.08119773480467	4.08119773480467	2.88428518555155	2.88428518555155	-1.96	48441.4351170757	15.4292414771256	6.66223113099078	4.25172516694124	126.847122551958	0	0	5.78324494636494	0	0	0	9.77851570501903	0	0	0	31.562966104746	67.032175948595	12.3936871432262	0	4.79453718407182	11.8592650531988	0	4.98397852094721	5.41499046939678	40.0336764678499	0	59.4641421524865	0	0	0	0	0	0	10.7672234673121	4.79453718407182	5.41499046939678	45.5971279595469	53.9006906607896	0	6.07602010683388	0	29.96	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	23.9878523059906	30.6217474637278	18.2087542437571	25.7551901200191	0	0	0	15.9831019622547	0	3.83581298841851	0.01437641723356	3.78782244167435	14.107942459927	6.68761039715856	0	0.368421052631579	21	0	2	1	0	1	0	1	1	2	0	2	4	0	0	0	2	4.7467	87.75	4.99139982823808
CHEMBL2152348	CC1=C(/C=C/C(=O)/C=C/c2ccoc2)C(C)(C)CCC1	11.8717783919123	0.007290249433106	11.8717783919123	0.007290249433106	0.724920508781674	270.372	248.196	270.161979944	106	0	0.178168748785717	-0.471988197308718	0.471988197308718	0.178168748785717	1.3	2.05	2.7	16.3234262396605	9.72444795505185	2.25937841047734	-2.3236817003725	2.40097153452663	-2.18704740271073	6.01777926667654	-0.109901873854316	2.06641173532683	554.24851094615	14.5875756698105	12.4792688088148	12.4792688088148	9.48800043014771	7.11468625477839	7.11468625477839	6.05716100513036	6.05716100513036	3.93996624613272	3.93996624613272	2.77955446572064	2.77955446572064	-1.83	36739.612915467	14.5764340446746	6.0815048599387	3.59566365020148	120.421803835088	4.41715093705335	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	25.4965990362844	61.468724456898	5.563451491697	12.5263259912781	9.21168812112517	11.8592650531988	0	0	5.41499046939678	40.0336764678499	0	53.5304139320769	0	0	0	0	0	0	5.78324494636494	4.79453718407182	5.41499046939678	45.5971279595469	52.3841133774333	0	6.07602010683388	0	30.21	0	4.79453718407182	0	11.1982354157617	0	11.984273114623	23.9878523059906	30.7543863117798	12.1423871752955	20.7712115990719	4.41715093705335	4.95527137072817	0	11.8717783919123	0	3.79720442806752	0.007290249433106	1.82382616144611	13.7860823621358	6.67521370294368	0	0.388888888888889	20	0	2	1	0	1	0	1	1	2	0	2	4	0	0	0	2	4.9447	82.221	4.29843201494407
CHEMBL3956815	CC1=C(/C=C/C(=O)/C=C/c2csc3ccccc23)C(C)(C)CCC1O	12.2608995496347	-0.393064875889621	12.2608995496347	0.006579488474555	0.733875937109408	352.499	328.307	352.149701008	130	0	0.178167681198677	-0.388754004909987	0.388754004909987	0.178167681198677	1.24	1.96	2.76	32.1334459505009	9.71423608868434	2.30347120620734	-2.34944054069044	2.40388869639394	-2.26708516889749	7.17022326513988	-0.109905326834174	1.77780696251022	880.319204075377	18.026733258566	14.951426430697	15.7679230116248	11.8818472802651	8.64001886508885	9.51967167634374	7.29128329639047	8.20251422280895	5.04892476223716	6.03063964610802	3.43937560164794	4.36883816135661	-1.97	492396.038908992	17.840262203933	7.10535233746802	3.83134466413069	152.743736125354	5.10652739484071	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	38.1225957116	76.9507458406689	4.6999199164691	6.1039663877483	9.90106457891253	33.2821950620675	0	0	5.41499046939678	39.7168212326722	0	64.5832519166495	0	0	0	0	0	11.3367858779347	16.993738728954	4.79453718407182	5.41499046939678	39.1763063366209	59.0198004249525	0	16.1621642377678	0	37.3	6.1039663877483	9.90106457891253	0	11.1982354157617	0	29.5513037976875	10.0861441309339	23.4888260916025	31.2085115502816	31.3602713067704	0	1.22580021379534	1.68614250780151	12.2608995496347	13.336353785689	3.126064875981	-0.035699640967498	8.20155650521188	8.32111876008792	6.29443010943282	0	0.318181818181818	25	1	2	1	0	1	1	1	2	3	1	3	4	0	0	0	3	5.53720000000001	106.7278	6.24412514432751
CHEMBL7301	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1	12.0584738053353	-0.194093103244646	12.0584738053353	0.173484142747214	0.315948062412003	391.555	358.291	391.251129296	154	0	0.248125593273193	-0.507964315783064	0.507964315783064	0.248125593273193	1.10344827586207	1.79310344827586	2.44827586206897	16.2547057024322	9.72405442585169	2.25794900602413	-2.32485804551799	2.40295874264476	-2.18514450595565	5.99498928159236	-0.111485652641702	1.95445128751742	877.788338329228	21.440946820939	18.2502849214197	18.2502849214197	13.6695409804998	10.1882557367833	10.1882557367833	8.45905507742082	8.45905507742082	5.26719950526424	5.26719950526424	3.61035832293605	3.61035832293605	-2.81	1656212.48565933	22.4788152663053	10.1064955119937	7.26211725292288	174.782017128826	10.423315998847	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	0	0	0	55.3737839936892	80.8603442712317	11.7634063815174	0	9.90106457891253	11.5945660040351	0	0	5.41499046939678	53.8811508672312	5.31678860400633	83.0140070351268	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	0	11.0137071241922	4.79453718407182	5.41499046939678	53.8811508672312	83.0140070351268	0	0	0	49.33	0	9.90106457891253	0	17.0716820320322	5.68738627468356	5.57310453006927	35.9817784589858	30.3414883806803	19.0757774133584	51.2397977232705	0	0	0	12.0584738053353	12.0579483501041	5.89192628197212	-0.020608960497432	6.40593533789182	15.6460452831331	10.8769465687277	0	0.346153846153846	29	2	3	1	0	1	1	0	1	2	2	3	6	0	0	0	2	6.86230000000001	122.8625	5.69897000433602
CHEMBL38	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1	10.5340052679203	-0.912324395761653	10.5340052679203	0.259688494384337	0.529573195765613	300.442	272.218	300.208930136	120	0	0.328068805709983	-0.478066744605621	0.478066744605621	0.328068805709983	1.18181818181818	1.86363636363636	2.45454545454545	16.3645836177706	9.72405469364625	2.25765642668871	-2.32485759163462	2.40261726925949	-2.18514388217894	5.80662167545078	-0.130975715093267	2.79158495836164	566.514664398947	16.7507123766271	14.4408838446612	14.4408838446612	10.2200512377166	7.86688853173734	7.86688853173734	6.76116795095658	6.76116795095658	4.12473834550516	4.12473834550516	2.87523363766826	2.87523363766826	-1.83	40499.0732594456	18.2195785820526	7.97550650375799	5.88497872677961	134.175060739154	5.10652739484071	0	0	0	0	5.96930528795185	0	4.79453718407182	0	0	55.3737839936892	56.5948759973852	6.07602010683388	0	9.90106457891253	5.96930528795185	0	0	5.41499046939678	53.8811508672312	0	58.7485387612804	0	0	0	0	0	0	11.0758326827926	4.79453718407182	5.41499046939678	53.8811508672312	58.7485387612804	0	0	0	37.3	5.96930528795185	4.79453718407182	0	5.41499046939678	0	11.1462090601385	36.4846940357504	12.9997573065245	12.1520402136678	39.8469890124303	5.10652739484071	0	0	10.5340052679203	8.6528284441875	5.09492546780854	-0.912324395761653	0	15.0120892881532	10.7018092610254	0	0.45	22	1	2	1	0	1	0	0	0	1	1	2	5	0	0	0	1	5.60260000000001	93.7618	4.89825292605363
CHEMBL2261261	CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2cccc(Cl)c2)NC(=O)N1	12.8801431405896	-0.63405356792923	12.8801431405896	0.330214192706978	0.672391421742136	410.688	396.576	409.015159728	134	0	0.319238530298485	-0.326676762763394	0.326676762763394	0.319238530298485	1.07692307692308	1.84615384615385	2.53846153846154	35.4989867399732	9.94594772709673	2.30898552921192	-2.28425954595445	2.30091238468242	-2.45492412568692	6.41781208802668	-0.112831289319382	1.94908482910382	927.647379476462	18.8445705037617	13.5691921534724	15.8369789915278	12.3462443482985	7.65062148052065	8.78451489954833	5.70816720473922	6.95900323869241	3.8732465966619	4.84737297818766	2.70334112456013	3.20015976059781	-2.21	604623.147780749	18.5772064777084	7.57713459522447	3.95643989716123	164.865145257784	15.950365812019	0	0	0	5.90717972935151	6.03111451233807	4.79453718407182	4.79453718407182	0	0	46.9355538076208	42.8190240336957	16.4070589014807	21.6602119866999	9.58907436814364	52.4285001870707	0	10.6335772080127	0	12.9655780288386	5.31678860400633	74.3660647552774	0	0	15.950365812019	10.4819234587554	0	34.8028196706975	11.9382942416896	4.79453718407182	0	18.5290295205356	53.7347133223564	15.067899941224	0	0	70.23	12.072955341486	9.58907436814364	0	5.90717972935151	37.5888815507296	0	0	49.3883066789219	0	15.950365812019	34.8028196706975	0	17.9467570909395	24.7776914787954	9.38114393190361	2.02005343495423	-0.376514235323759	10.7508282662572	0	1.66670669914056	0	0.111111111111111	26	3	5	0	1	1	2	0	2	2	3	8	3	0	0	0	3	4.9134	103.6521	4.30000002913909
CHEMBL2261270	CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2cccc(O)c2)NC(=S)N1	12.918656462585	-0.501275790151452	12.918656462585	0.10707899096788	0.575189967165011	408.31	393.19	407.02620308	134	0	0.255293269587291	-0.507954781884489	0.507954781884489	0.255293269587291	1.19230769230769	1.96153846153846	2.65384615384615	35.4982628195507	9.94476918538857	2.29711546054179	-2.30066713604363	2.3032484646415	-2.45319472538727	7.79802184748203	-0.112820837057926	1.94908482910382	930.402266978625	18.8445705037617	13.6384412759632	15.9667957489278	12.3462443482985	7.68524604176601	8.84942327824833	5.74814820425038	6.97079674819546	3.89478336695482	4.85372584850656	2.72154614489378	3.2905815656381	-2.28	604623.147780749	18.5092750980169	7.53328851648976	3.92848196591359	165.553370930259	21.0568932068597	5.74951183328391	5.11243688472476	0	5.90717972935151	0	4.79453718407182	0	0	0	35.3346139173882	55.0368974767424	11.3844255877394	21.6602119866999	9.90106457891253	52.1267561122716	0	10.6335772080127	0	12.9655780288386	5.31678860400633	69.343431441536	0	5.74951183328391	15.950365812019	5.68738627468356	5.74951183328391	35.4197532235117	16.126144008917	4.79453718407182	0	18.5290295205356	53.7347133223564	10.0452666274827	0	0	73.39	6.04184082914796	9.90106457891253	0	11.6566915626354	37.6786851217131	0	0	43.3219396104603	6.06636706846161	15.950365812019	35.4197532235117	0	17.1297366810396	12.918656462585	19.7759440732842	2.31474370818286	-0.215391404597753	11.0280065581433	0	1.77052614358501	0	0.111111111111111	26	4	5	0	1	1	2	0	2	3	4	8	3	0	0	0	3	4.1305	107.5089	4.84999985999113
CHEMBL2261268	CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2cccc(Oc3ccccc3)c2)NC(=S)N1	13.2409294343056	-0.466809719772683	13.2409294343056	0.289101927680571	0.375737484340491	484.408	465.256	483.057503208	162	0	0.255293269603205	-0.457372352092777	0.457372352092777	0.255293269603205	0.96875	1.71875	2.46875	35.4982634318805	9.94428505720422	2.29918002774554	-2.30229169385482	2.31788434182113	-2.45330875401839	7.79802666481798	-0.112821037847357	1.63242142924385	1214.87601724674	22.6645614600706	16.9862273168752	19.3145817898398	15.4018872409643	9.78057113700286	10.9447483734852	7.14076617709985	8.36341472104492	4.86157241767634	5.82051489922808	3.39940533563542	3.96844075637974	-3.06	16726268.6831335	22.1452968759128	9.60814620118347	5.04549822428368	200.929776613634	20.687228765819	11.4990236665678	5.11243688472476	0	5.90717972935151	0	4.79453718407182	0	0	0	53.5337151227731	67.1696316136656	11.3844255877394	21.6602119866999	9.53140013787187	52.1267561122716	0	10.6335772080127	0	12.9655780288386	5.31678860400633	99.6752667838441	0	11.4990236665678	20.687228765819	5.68738627468356	11.4990236665678	35.4197532235117	11.0196166140763	4.79453718407182	0	18.5290295205356	84.0665486646644	10.0452666274827	0	0	62.39	6.04184082914796	4.79453718407182	0	5.90717972935151	37.8647454633	11.3129633249809	0	18.1991012053848	61.5210408158451	15.950365812019	40.1566161773118	5.95923133479532	17.4161532703783	13.2409294343056	10.320352744919	2.53324641324893	1.09015030945711	21.5151215118622	0	1.81370386992245	0	0.083333333333333	32	3	5	0	1	1	3	0	3	3	3	8	5	0	0	0	4	6.2172	132.3601	5.01000009819509
CHEMBL2259654	CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccccc2Cl)NC(=S)N1	12.9644449168556	-0.472016530892192	12.9644449168556	0.297862181909801	0.599237412173217	426.756	412.644	424.992316108	134	0	0.255294192213887	-0.351200245525819	0.351200245525819	0.255294192213887	1.07692307692308	1.80769230769231	2.5	35.4989876832166	9.94571662148051	2.30647758535058	-2.30458887425377	2.3235041627474	-2.45420476050283	7.79802504272942	-0.112817604781312	1.96640132776677	929.647379476462	18.8445705037617	13.5691921534724	16.6534755724555	12.3630811007041	7.65660454466435	9.1987462541559	5.67467460219821	7.3045232728839	3.90746632456621	5.21061485402368	2.70965173317475	3.52352947461726	-1.79	621062.160250426	18.9850186654586	7.84184370509645	3.96323160749152	171.062403404945	15.950365812019	0	5.11243688472476	0	5.90717972935151	0	4.79453718407182	0	0	0	53.0019208760824	48.9705304082808	16.4070589014807	21.6602119866999	4.79453718407182	63.7276960025041	0	10.6335772080127	0	12.9655780288386	5.31678860400633	74.3660647552774	0	0	15.950365812019	5.68738627468356	0	47.0206931137442	11.0196166140763	4.79453718407182	0	18.5290295205356	53.7347133223564	15.067899941224	0	0	53.16	6.04184082914796	4.79453718407182	0	5.90717972935151	37.1378669437574	5.563451491697	0	31.1892054735371	18.1991012053848	15.950365812019	47.0206931137442	0	23.5161944862339	12.9644449168556	10.6837241407293	2.4318670914868	-0.297862181909801	11.7425660984084	0	1.79239878152907	0	0.111111111111111	26	3	4	0	1	1	2	0	2	2	3	8	3	0	0	0	3	5.0783	110.8541	4.70000006855703
CHEMBL2261271	CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccccc2O)NC(=O)N1	12.8578689531368	-0.798405419781081	12.8578689531368	0.020983913206135	0.637382902554818	392.242	377.122	391.0490467	134	0	0.319240715747056	-0.507579834788953	0.507579834788953	0.319240715747056	1.15384615384615	1.88461538461538	2.57692307692308	35.4982622547056	9.93852975240082	2.32163213176216	-2.28638857236388	2.32917275425632	-2.45505900497945	6.41767825572282	-0.112830580200468	1.96640132776677	927.647379476462	18.8445705037617	13.6384412759632	15.1502991680001	12.3630811007041	7.69122910590972	8.44715805192817	5.71197738257648	6.52637763605769	3.93899834473692	4.67802762347493	2.73208124317863	3.03017242480124	-2.7	621062.160250426	18.1019184802137	7.27187502246117	3.61141868512111	159.356112783098	21.0568932068597	5.74951183328391	0	0	5.90717972935151	6.03111451233807	4.79453718407182	4.79453718407182	0	0	41.4009809858499	31.1892054735371	16.9478770794364	21.6602119866999	14.6956017629844	40.8275602968382	0	10.6335772080127	0	12.9655780288386	5.31678860400633	69.343431441536	0	5.74951183328391	15.950365812019	10.4819234587554	5.74951183328391	23.201879780465	17.0448216365303	4.79453718407182	0	18.5290295205356	53.7347133223564	10.0452666274827	0	0	90.46	17.9801350708375	14.6956017629844	0	11.3226163633532	26.993143706919	0	12.1327341369232	37.2555725419987	0	15.950365812019	23.201879780465	0	11.8650170537689	24.7331431038898	18.7873094470843	1.53736863469668	-0.463907823510998	9.97610844426554	0	1.62051669536127	0	0.111111111111111	26	4	6	0	1	1	2	0	2	3	4	8	3	0	0	0	3	3.9656	100.3069	4.46999994378389
CHEMBL2261263	CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2cccc(Cl)c2)NC(=S)N1	13.3163025925709	-0.552579444465267	13.3163025925709	0.068551239391787	0.649666332337036	410.301	396.189	409.021866648	134	0	0.255293270051264	-0.351254403148249	0.351254403148249	0.255293270051264	1.23076923076923	2	2.69230769230769	35.4967852566469	9.946860090838	2.29658494734898	-2.30103428253391	2.29382422110046	-2.45332123304939	7.79802166880264	-0.112820076551435	1.94908482910382	932.402266978625	18.8445705037617	13.5691921534724	15.8975466264371	12.3462443482985	7.65062148052065	8.81479871700297	5.70816720473922	6.96005140241567	3.8732465966619	4.61790336392793	2.70334112456013	3.35355544832565	-2.15	604623.147780749	18.6354419747913	7.61477927716478	3.98047063001753	164.924672580989	15.950365812019	5.8172208410459	5.11243688472476	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	35.3346139173882	55.0368974767424	16.4070589014807	16.6375786729586	9.18495223174664	52.1267561122716	0	10.6335772080127	0	12.9655780288386	5.31678860400633	75.1606522825819	0	0	15.950365812019	10.0778013223584	0	35.4197532235117	11.0196166140763	4.79453718407182	5.8172208410459	18.5290295205356	53.7347133223564	10.0452666274827	0	0	53.16	11.8590616701939	9.18495223174664	0	10.9298130430928	27.0926003162747	5.563451491697	18.1991012053848	25.1228384050754	6.06636706846161	15.950365812019	35.4197532235117	13.3163025925709	17.0742686876273	12.887406462585	9.66524465578157	2.24391746101733	-0.915866166561512	10.6897973856166	0	1.76115114358501	0	0.111111111111111	26	3	4	0	1	1	2	0	2	2	3	8	3	0	0	0	3	4.564	105.8021	4.60000007460618
CHEMBL2261266	CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2cccc(O)c2)NC(=S)N1	13.3051257352402	-0.565696728415884	13.3051257352402	0.080072818128374	0.601393069910912	391.855	376.735	391.05575362	134	0	0.255293282149059	-0.507954781884489	0.507954781884489	0.255293282149059	1.30769230769231	2.07692307692308	2.76923076923077	35.495692310323	9.94474757129186	2.29731007378878	-2.30059703331545	2.29604552747356	-2.45321053246739	7.79801999239043	-0.11282218819686	1.94908482910382	932.402266978625	18.8445705037617	13.6384412759632	15.2108668029093	12.3462443482985	7.68524604176601	8.4714588052391	5.74814820425038	6.56359662145485	3.89478336695482	4.40434303143311	2.72154614489378	3.17303301424423	-2.64	604623.147780749	18.160087571774	7.30904373902398	3.78603139809575	159.415640106304	21.0568932068597	11.5667326743298	5.11243688472476	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	23.7336740271557	55.0368974767424	11.3844255877394	16.6375786729586	14.2914796265873	40.525816222039	0	10.6335772080127	0	12.9655780288386	5.31678860400633	70.1380189688406	0	5.74951183328391	15.950365812019	10.0778013223584	5.74951183328391	23.8188133332792	16.126144008917	4.79453718407182	5.8172208410459	18.5290295205356	53.7347133223564	5.02263331374133	0	0	73.39	17.7662413995454	14.2914796265873	0	10.7721451470252	27.6334184942304	0	18.1991012053848	31.1892054735371	0	15.950365812019	23.8188133332792	13.3051257352402	10.9485347385477	12.8578925736961	18.6963665904585	2.01152440091263	-0.887459385218223	9.94748920277808	0	1.73163725469612	0	0.111111111111111	26	4	5	0	1	1	2	0	2	3	4	8	3	0	0	0	3	3.6162	102.4569	4.60000007460618
CHEMBL2261267	CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2cccc(Oc3ccccc3)c2)NC(=O)N1	13.4500529906785	-0.723154027042916	13.4500529906785	0.105661682875857	0.476312748801648	451.885	432.733	451.109897368	162	0	0.319238540957905	-0.457372352046387	0.457372352046387	0.319238540957905	1.03125	1.78125	2.53125	35.4956923336935	9.94334877938658	2.31173418384179	-2.28568360225122	2.31258013419101	-2.45494242994698	6.30680709374455	-0.112834995918144	1.63242142924385	1214.12112974458	22.6645614600706	16.9862273168752	17.7421562628936	15.4018872409643	9.78057113700286	10.1585356100121	7.14076617709985	7.54796630384046	4.86157241767634	5.1512188793409	3.39940533563542	3.57994796586417	-3.84	16726268.6831335	21.3942607042042	9.11375560648057	4.73154181529925	188.594787642518	20.687228765819	17.3162445076137	0	0	5.90717972935151	6.03111451233807	4.79453718407182	9.18495223174664	0	0	41.9327752325406	54.9517581706189	11.3844255877394	16.6375786729586	18.7163523696185	29.2266204066056	0	10.6335772080127	0	12.9655780288386	5.31678860400633	100.469854311149	0	11.4990236665678	20.687228765819	14.8723385064302	11.4990236665678	11.6009398902325	11.9382942416896	4.79453718407182	5.8172208410459	18.5290295205356	84.0665486646644	5.02263331374133	0	0	79.46	23.7973559118834	13.9794894158185	0	5.02263331374133	34.0200052760735	0	18.1991012053848	31.1892054735371	30.331835342308	15.950365812019	16.3378028440326	19.3341898152831	5.81776389780105	25.2754395827303	8.00619653083782	1.70294377264537	0.178615487048149	19.154480377065	0	1.64148164770023	0	0.083333333333333	32	3	6	0	1	1	3	0	3	3	3	8	5	0	0	0	4	5.538	120.1061	4.65000002688118
CHEMBL2261264	CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2cccc(Oc3ccccc3)c2)NC(=S)N1	13.4732011388266	-0.556002024145287	13.4732011388266	0.072328349542524	0.419837795509408	467.953	448.801	467.087053748	162	0	0.255293282164973	-0.457372352092777	0.457372352092777	0.255293282164973	1.0625	1.8125	2.5625	35.4956926166645	9.94426364399996	2.29937334651631	-2.30222390562665	2.31310313412399	-2.45332453785725	7.79802480050881	-0.11282238821301	1.63242142924385	1216.87601724674	22.6645614600706	16.9862273168752	18.5586528438214	15.4018872409643	9.78057113700286	10.5667839004759	7.14076617709985	7.95621459430432	4.86157241767634	5.37113208215462	3.39940533563542	3.85089220498587	-3.42	16726268.6831335	21.7984943212469	9.37897921403447	4.89953719676541	194.792045789679	20.687228765819	17.3162445076137	5.11243688472476	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	41.9327752325406	67.1696316136656	11.3844255877394	16.6375786729586	13.9218151855467	40.525816222039	0	10.6335772080127	0	12.9655780288386	5.31678860400633	100.469854311149	0	11.4990236665678	20.687228765819	10.0778013223584	11.4990236665678	23.8188133332792	11.0196166140763	4.79453718407182	5.8172208410459	18.5290295205356	84.0665486646644	5.02263331374133	0	0	62.39	11.8590616701939	9.18495223174664	0	10.9298130430928	33.5689906691012	5.563451491697	18.1991012053848	6.92373719969062	54.5973036161545	15.950365812019	28.5556762870793	19.4094212967646	11.1651234027575	13.1801655454167	9.25409173467999	2.2300271059787	0.407935763265972	20.3561979478807	0	1.77481498103357	0	0.083333333333333	32	3	5	0	1	1	3	0	3	3	3	8	5	0	0	0	4	5.7029	127.3081	4.92000015699706
CHEMBL2261262	CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2ccccc2Cl)NC(=S)N1	13.3207375946749	-0.555227643628617	13.3207375946749	0.072011770630097	0.649666332337036	410.301	396.189	409.021866648	134	0	0.255294204775655	-0.351200245525818	0.351200245525818	0.255294204775655	1.19230769230769	1.92307692307692	2.61538461538462	35.4967854493913	9.94569451221045	2.30665239662436	-2.30452299180293	2.31940926003344	-2.45422039630123	7.79802318328359	-0.112818959253122	1.96640132776677	932.402266978625	18.8445705037617	13.5691921534724	15.8975466264371	12.3630811007041	7.65660454466435	8.82078178114667	5.67467460219821	6.89732314614329	3.90746632456621	4.76123203695023	2.70965173317475	3.40598092322339	-2.15	621062.160250426	18.6354419747913	7.61477927716478	3.82237449560316	164.924672580989	15.950365812019	5.8172208410459	5.11243688472476	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	41.4009809858499	48.9705304082808	16.4070589014807	16.6375786729586	9.18495223174664	52.1267561122716	0	10.6335772080127	0	12.9655780288386	5.31678860400633	75.1606522825819	0	0	15.950365812019	10.0778013223584	0	35.4197532235117	11.0196166140763	4.79453718407182	5.8172208410459	18.5290295205356	53.7347133223564	10.0452666274827	0	0	53.16	11.8590616701939	9.18495223174664	0	10.9298130430928	27.0926003162747	5.563451491697	18.1991012053848	12.9901042681522	18.1991012053848	15.950365812019	35.4197532235117	13.3207375946749	17.29636950745	12.9036810279667	9.58454917237956	2.12864778421657	-0.932454904903497	10.6671821477978	0	1.75350989264018	0	0.111111111111111	26	3	4	0	1	1	2	0	2	2	3	8	3	0	0	0	3	4.564	105.8021	4.68999998823075
CHEMBL463702	CC1=C(CC/C(C)=C/CC[C@@]2(C)CC[C@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1	11.0966533799168	-0.831244420157998	11.0966533799168	0.323432394467072	0.372855331227534	392.58	352.26	392.29265976	160	0	0.308479173270887	-0.480961146564302	0.480961146564302	0.308479173270887	1.32142857142857	2.03571428571429	2.60714285714286	17.214631229064	9.70783988914462	2.369914829623	-2.36736253830021	2.42365065739542	-2.40936581473043	5.69709558290182	-0.410538018412098	1.78601284809853	606.09468803396	20.9493829893763	18.7679703051394	18.7679703051394	13.0391297856992	10.960074811476	10.960074811476	9.9189763607466	9.9189763607466	6.89876650134202	6.89876650134202	4.64917767143413	4.64917767143413	-1.13	908557.288020036	23.1518972550422	9.57940916878303	6.18377626954207	170.854192914516	5.10652739484071	11.705017198732	0	0	0	5.96930528795185	4.79453718407182	9.77514190651223	0	0	36.6428080964229	90.8973338744934	0	5.91790604616139	19.6762064854248	5.96930528795185	0	0	11.3328965155582	111.03483500321	0	22.7953336970417	0	0	0	0	0	0	22.7808498815245	14.569679090584	11.3328965155582	99.3298178044778	22.7953336970417	0	0	0	55.76	11.8872113341132	4.79453718407182	0	11.705017198732	5.41499046939678	32.1041081146301	31.2563910217733	18.0699462598292	0	40.694706105287	14.8816693013529	0	0	22.1524124041712	9.11370774997045	4.74823410474147	-1.36505024713135	0	11.6087867023067	13.0752426192748	0	0.791666666666667	28	1	4	1	1	2	0	0	0	3	1	4	8	0	1	1	2	6.60970000000001	112.9538	5.09691001300806
CHEMBL2419353	CC1=C(CC[C@]2(C)O[C@H]2CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1	11.135689192589	-0.837180634149767	11.135689192589	0.020785753956975	0.311220298030925	408.579	368.259	408.28757438	166	0	0.308479173270859	-0.480961146564302	0.480961146564302	0.308479173270859	1.20689655172414	1.93103448275862	2.51724137931034	17.2146626899128	9.70359503952665	2.5220522489035	-2.3686991037439	2.48693068597326	-2.41287972287706	5.69710207538044	-0.410899275763543	1.4439663757477	643.656459637407	21.4493829893763	19.1762185956032	19.1762185956032	13.4575614322909	11.3999012171034	11.3999012171034	10.7876581305359	10.7876581305359	7.80556642808235	7.80556642808235	5.28580018586674	5.28580018586674	-0.91	2544317.1495523	22.7680257433084	8.31571855712377	5.23227114363498	175.651510022678	9.84339034864076	11.705017198732	0	0	0	5.96930528795185	4.79453718407182	9.77514190651223	0	0	24.9936834595198	90.8973338744934	0	17.6229232448934	24.4130694392248	5.96930528795185	0	0	11.3328965155582	122.739852201942	0	11.1462090601385	0	0	0	0	0	0	34.4858670802565	19.3065420443841	11.3328965155582	99.3298178044778	11.1462090601385	0	0	0	68.29	11.8872113341132	4.79453718407182	0	23.410034397464	5.41499046939678	38.5249297375561	19.262464868778	18.0699462598292	0	34.6186859984531	19.618532255153	6.12914466787889	0	22.2567108774632	9.14447909983271	3.18823332465569	-1.38217473272806	0	9.34911706207408	13.0644897008235	0	0.875	29	1	5	1	2	3	0	0	0	4	1	5	8	0	2	2	3	5.82090000000001	112.4748	6
CHEMBL2418195	CC1=C2CC(=O)O[C@@H]([C@@H](C)O)CC(=O)O[C@H]3C[C@@](O2)(O[C@H]([C@@H](C)CCCc2cccc(O)c2)[C@H]3C)C(C)(C)C1	13.0475345692785	-1.07679044555533	13.0475345692785	0.087646446682411	0.470833594603339	544.685	500.333	544.303618368	216	0	0.313347346627303	-0.507956385833504	0.507956385833504	0.313347346627303	1.12820512820513	1.87179487179487	2.56410256410256	16.7155762253509	9.68979486207577	2.59449073656146	-2.56674325703652	2.54262910780774	-2.62083739690027	5.74207037419911	-0.351984077955872	1.61868996770375	1091.81478016185	28.5348049480737	24.0671670939852	24.0671670939852	18.2981516109063	14.2041514367998	14.2041514367998	12.4823863752313	12.4823863752313	8.77609698704119	8.77609698704119	6.3677808411396	6.3677808411396	-2.58	226986571.079822	29.4038240483974	11.4949965950583	6.43291439362763	231.213552109147	29.1605066048816	30.1374311033627	0	5.7871111525706	0	11.9386105759037	9.58907436814364	0	0	0	39.8276829356857	68.7179570959362	11.3328965155582	25.0495760213486	38.7495809730253	11.9386105759037	0	0	17.2508025617196	116.69115126219	0	41.1611891672689	0	5.74951183328391	0	0	5.74951183328391	0	52.3546420691489	34.9573478062698	17.2508025617196	85.6308044273968	35.5977376755719	0	0	0	111.52	41.452611361116	19.8021291578251	0	36.530933559207	18.6008081175082	30.3990208905443	6.92373719969062	12.1327341369232	19.0564713366138	27.6949487987625	18.9474518152002	25.0976676447056	0	25.8708626241065	19.9695898737768	1.59719596141554	-1.32155498166071	7.32560324633941	0.60274597832656	11.8578896529903	0	0.67741935483871	39	2	8	0	3	3	1	0	1	8	2	8	6	0	2	2	4	5.19100000000001	144.4516	5.43000026779605
CHEMBL2431361	CC1=CC(=O)c2c(O)cc(CC(=O)c3ccc(O)cc3)cc2OC1	12.3077460999832	-0.31119341563786	12.3077460999832	0.051167091836734	0.847884712478323	324.332	308.204	324.099773612	122	0	0.192887478727107	-0.507966216300217	0.507966216300217	0.192887478727107	1.16666666666667	1.875	2.58333333333333	16.4787008828962	9.98799242866508	2.211766465562	-2.10970579961736	2.32909827555595	-2.05424377015857	6.0911966326501	0.099186620689615	1.88896298369977	846.80602353444	17.2672202345721	13.074837509092	13.074837509092	11.4355607457755	7.46233935018518	7.46233935018518	5.77852447015444	5.77852447015444	3.77434096590496	3.77434096590496	2.58376773366907	2.58376773366907	-3.08	259568.582233663	15.8019659548806	6.19754817105732	3.14972385625794	138.37271487461	14.9499177434815	29.4188689560616	11.5664898927299	0	0	0	9.58907436814364	0	0	0	0	60.5345157390604	11.984273114623	0	24.5389921116251	11.5664898927299	0	0	0	13.3445588226166	6.60688196451292	64.7376815227638	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	28.3864266469242	6.42082162292601	0	33.2031660429252	48.0473270476728	0	0	0	83.83	0	19.8021291578251	0	47.4061804717175	11.126902983394	5.57310453006927	36.4078554491419	12.9901042681522	0	0	4.73686295380005	5.56215394123673	0	24.424396407204	19.4363706488209	1.88742470410715	-0.305477030793171	8.97526365532949	1.48849214346963	2.03137553062521	0	0.157894736842105	24	2	5	0	1	1	2	0	2	5	2	5	3	0	0	0	3	3.0446	87.8306	5.46852108295774
CHEMBL295316	CC1=CC(=O)c2c(O)cccc2C1=O	11.5826851851852	-0.31	11.5826851851852	0.113981481481482	0.673930704486327	188.182	180.118	188.047344116	70	0	0.190207505056823	-0.507159492814571	0.507159492814571	0.190207505056823	1.21428571428571	1.92857142857143	2.64285714285714	16.256542573416	9.89601151893714	2.2469870250583	-2.12395660178615	2.27292303010825	-2.14813979127192	6.24761634117761	0.098197577424954	2.75099074809193	469.421030014199	10.2925287398839	7.57311125318619	7.57311125318619	6.60906090528062	4.20322229325976	4.20322229325976	3.22042415323669	3.22042415323669	2.23924636847585	2.23924636847585	1.53507783410446	1.53507783410446	-1.9	1608.83882956232	8.68737835790455	2.80268062671716	1.05923303909525	80.6779574580501	5.10652739484071	5.74951183328391	11.5664898927299	0	0	0	9.58907436814364	0	0	0	12.1327341369232	19.0661243749861	11.1365560217663	5.563451491697	14.6956017629844	11.5664898927299	0	0	0	6.92373719969062	0	40.975128825682	0	5.74951183328391	0	0	5.74951183328391	0	16.6730172875706	0	0	27.6397145512283	29.848225842288	0	0	0	54.37	0	14.6956017629844	0	28.4429047094078	5.57310453006927	0	12.1423871752955	19.0564713366138	0	0	0	0	0	23.0563888888889	9.42848450491308	0.811296296296297	-0.64324074074074	4.50222222222222	1.25435185185185	1.59049697656841	0	0.090909090909091	14	1	3	1	0	1	1	0	1	3	1	3	0	0	0	0	2	1.7175	50.5248	4.76472412331295
CHEMBL3288603	CC1=CC(=O)c2c(ccc3c2OC(CI)C3)C1=O	12.0857171201814	-0.117538737717309	12.0857171201814	0.075070861678004	0.575510456868707	354.143	343.055	353.975292212	92	0	0.19022720138216	-0.488190509186101	0.488190509186101	0.19022720138216	1.38888888888889	2.16666666666667	2.88888888888889	126.912704049787	9.87821886292836	2.32476573485809	-2.15640250342691	2.37640075120512	-2.17689407374649	14.1087791137264	0.098065710699255	2.17969250296827	601.301821791111	12.8614428406363	9.82632398353242	11.9838222747087	8.61339220293019	5.77341978123732	7.29900145332649	4.59538329883867	5.47617828789011	3.340222653777	4.32262181189979	2.44145534072856	2.93265491978996	-1.17	19334.113167211	11.8944757619746	4.18864864529941	1.62109991153588	118.348102246065	4.73686295380005	11.8534782210322	11.5664898927299	0	0	0	9.58907436814364	0	0	0	28.6572376955297	24.6295758666831	21.9849300469867	5.563451491697	14.3259373219437	34.1573605197979	0	0	0	19.4485252103649	4.42755240229441	40.4722132489174	0	5.74951183328391	4.73686295380005	0	5.74951183328391	22.5908706270681	22.0980086827726	6.42082162292601	0	33.2031660429252	23.7818587738264	0	0	0	43.37	0	9.58907436814364	0	17.6704562804782	22.4495193467472	16.4118255169174	6.07602010683388	12.9901042681522	6.06636706846161	22.5908706270681	4.73686295380005	6.67189925044092	2.2673105085244	24.1211815791131	0	2.46177378537835	0.428932993197279	3.6607917611489	2.33658801020408	1.67152211199295	0	0.285714285714286	18	0	3	1	1	2	1	0	1	3	0	4	1	0	0	0	3	2.7504	75.8670000000001	4.57186520597121
CHEMBL3288607	CC1=CC(=O)c2c(ccc3c2OCC=C3)C1=O	11.9807445200302	-0.148842592592593	11.9807445200302	0.096710128495843	0.681909683962609	226.231	216.151	226.06299418	84	0	0.190239690730392	-0.488096021396826	0.488096021396826	0.190239690730392	1.23529411764706	2.05882352941176	2.88235294117647	16.4784466707965	9.87439825940727	2.27975896246686	-2.19971187085145	2.34271362467508	-2.18085575418912	6.25219764134647	0.098127308031739	2.31024566338739	606.138491761867	11.9911993526332	9.31860299852627	9.31860299852627	8.18154055035206	5.4193382003952	5.4193382003952	4.1405727599805	4.1405727599805	3.00623431552469	3.00623431552469	2.17267493043281	2.17267493043281	-2.16	10711.230208075	10.023557980377	3.41728436005329	1.35499358599019	98.3966610928373	4.73686295380005	12.3563937977968	11.5664898927299	0	0	0	9.58907436814364	0	0	0	12.1423871752955	25.14214448182	16.7000075134633	5.563451491697	14.3259373219437	17.6425099995638	0	0	0	6.92373719969062	6.60688196451292	46.5482333557512	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	18.1733718572428	0	0	33.2031660429252	29.8578788806602	0	6.07602010683388	0	43.37	0	9.58907436814364	0	11.5664898927299	29.0564013112601	5.563451491697	6.07602010683388	12.9901042681522	18.2184072821294	0	4.73686295380005	5.48672335600907	0	23.9345441232048	0	2.18463388133031	0.288799130763417	3.51143518518518	5.16628306878307	2.09424792139078	0	0.142857142857143	17	0	3	1	1	2	1	0	1	3	0	3	0	0	0	0	3	2.4175	63.389	4.61083391563547
CHEMBL3288606	CC1=CC(=O)c2c(ccc3cc(C)oc23)C1=O	11.9761148904006	-0.155509259259259	11.9761148904006	0.101339758125472	0.693118793077471	226.231	216.151	226.06299418	84	0	0.190262823518941	-0.460569499132176	0.460569499132176	0.190262823518941	1.11764705882353	1.88235294117647	2.64705882352941	16.3392620046897	9.89021432830961	2.26222445446657	-2.1170577104473	2.30040188783292	-2.1501595314537	6.27418618633871	0.098459786749741	2.4332847397609	701.570776201876	12.1543360594497	9.53414594815009	9.53414594815009	8.07538740046941	5.38188072182994	5.38188072182994	4.28424964889212	4.28424964889212	3.00674382134212	3.00674382134212	2.21245688419631	2.21245688419631	-2.16	10685.49865784	10.023557980377	3.16738688835535	1.28611869869893	97.7246596160627	4.41715093705335	11.3432675605167	11.5664898927299	0	0	0	9.58907436814364	0	0	0	6.06636706846161	32.0562286431384	16.5227802362311	5.563451491697	14.006225305197	22.5357342488369	0	0	0	13.8474743993812	0	46.7353762445564	0	0	0	0	0	0	11.5664898927299	0	6.92373719969062	33.3999619701027	34.2653767793413	0	10.969244356107	0	47.28	0	9.58907436814364	0	11.5664898927299	22.2830276551055	11.1464716333392	6.07602010683388	12.9901042681522	19.0564713366138	0	4.41715093705335	5.51797335600907	0	23.926513133031	0.856808390022676	1.82896116780045	0.479191704459562	5.37138227513228	1.37694444444444	3.47555886243386	0	0.142857142857143	17	0	3	1	0	1	1	1	2	3	0	3	0	0	0	0	3	3.06652	63.369	4.50723961097316
CHEMBL473265	CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1cc(C(F)(F)F)ccc1F	13.6824129704938	-4.55890075450921	13.6824129704938	0.034202191966216	0.343915197229737	366.398	344.222	366.160678204	140	0	0.415934338015537	-0.289977158777091	0.415934338015537	0.289977158777091	1.23076923076923	1.92307692307692	2.53846153846154	19.4131990100295	9.68396179362186	2.31290339802897	-2.36186013942134	2.41083522499473	-2.25933667403818	6.01590981025149	-0.137195607906259	2.14957059875082	766.706023228341	19.5351694270032	15.0304721675805	15.0304721675805	12.0038557481932	8.44193945158899	8.44193945158899	7.28193853157799	7.28193853157799	4.7908977643729	4.7908977643729	3.24925051973885	3.24925051973885	-2.17	317204.768305167	20.1457029621807	7.60222467137197	4.93048150797715	150.654558297113	0	5.8172208410459	5.78324494636494	0	0	6.17629851744348	4.79453718407182	4.39041504767482	13.1712451430245	0	31.5726191431183	61.6075324408259	11.4813575378584	5.563451491697	22.3561973747711	11.8592650531988	0	0	11.3328965155582	39.7891533623674	0	65.0204099872295	0	0	0	17.5616601906993	0	0	5.78324494636494	10.9708357015153	17.1501173566041	44.7397578283179	48.0762861627896	0	6.07602010683388	0	17.07	23.3402157965513	22.3561973747711	0	16.8963480072552	12.1327341369232	31.0600505279814	11.6491246369032	0	12.9997573065245	19.9234945062151	0	51.7960516723218	0	12.0321054185563	0	0.006524704719149	-1.07583345696711	2.12117268339879	4.9930837984814	6.29356184615634	0	0.380952380952381	26	0	1	1	0	1	1	0	1	1	0	5	4	0	0	0	2	6.3655	94.845	5.50863830616573
CHEMBL469393	CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1ccc(C(F)(F)F)cc1	12.5193182901457	-4.34823528921676	12.5193182901457	0.117810968024973	0.465740784616269	348.408	325.224	348.170100016	134	0	0.415910214153842	-0.2899771732813	0.415910214153842	0.2899771732813	1.16	1.8	2.36	19.4131779582635	9.68396357836748	2.30763892204606	-2.36186078207086	2.41051113311083	-2.25932885880966	6.01549797875236	-0.137159327182383	2.03020006067766	703.651864229925	18.6649259390002	14.7298579637609	14.7298579637609	11.5931721456703	8.3362905484177	8.3362905484177	7.16765486568473	7.16765486568473	4.71847410897892	4.71847410897892	3.1911097777695	3.1911097777695	-2.1	219570.144903429	19.2277253549483	7.42245870221367	5.18446147500314	146.489022894187	0	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	49.7813733868754	55.0285967572274	5.91790604616139	5.563451491697	17.9657823270963	11.8592650531988	0	0	11.3328965155582	39.7891533623674	0	65.2695562146452	0	0	0	13.1712451430245	0	0	5.78324494636494	10.9708357015153	11.3328965155582	44.7397578283179	54.1426532312512	0	6.07602010683388	0	17.07	11.7397500091405	17.9657823270963	0	17.1161414619231	5.563451491697	24.9743773827752	29.8578788806602	6.07602010683388	6.07602010683388	26.8472317059058	0	37.557954870437	0	12.0298408761653	0	1.25068720857106	0.054389325142617	4.73440716950998	6.40001335919995	6.47270719097413	0	0.380952380952381	25	0	1	1	0	1	1	0	1	1	0	4	4	0	0	0	2	6.2264	94.8870000000001	5.10237290870956
CHEMBL474505	CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1cccc(C(F)(F)F)c1	12.6952869746834	-4.38473408784254	12.6952869746834	0.097586965628767	0.465740784616269	348.408	325.224	348.170100016	134	0	0.415930869111486	-0.28997717327573	0.415930869111486	0.28997717327573	1.24	1.96	2.6	19.4131782011118	9.68396255003948	2.30905241364337	-2.36186044488869	2.41059781915889	-2.25932967943305	6.0156386093585	-0.137165620056287	2.08424920155279	720.901864229925	18.6649259390002	14.7298579637609	14.7298579637609	11.5931721456703	8.3362905484177	8.3362905484177	7.17110918937867	7.17110918937867	4.69441784776268	4.69441784776268	3.22656289078816	3.22656289078816	-2.1	218371.021903936	19.2277253549483	7.42245870221367	5.18446147500314	146.489022894187	0	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	49.7813733868754	55.0285967572274	5.91790604616139	5.563451491697	17.9657823270963	11.8592650531988	0	0	11.3328965155582	39.7891533623674	0	65.2695562146452	0	0	0	13.1712451430245	0	0	5.78324494636494	10.9708357015153	11.3328965155582	44.7397578283179	54.1426532312512	0	6.07602010683388	0	17.07	11.7397500091405	17.9657823270963	0	17.1161414619231	5.563451491697	24.9743773827752	29.8675319190325	6.06636706846161	6.07602010683388	26.8472317059058	0	38.0858609240502	0	12.0432543225624	0	0.981997955747956	-0.028942096964283	4.92196643743749	6.06354028043139	6.43232217673485	0	0.380952380952381	25	0	1	1	0	1	1	0	1	1	0	4	4	0	0	0	2	6.2264	94.8870000000001	5.2839966563652
CHEMBL473266	CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1cccc(C)c1	12.0685726095994	0.051555177626606	12.0685726095994	0.051555177626606	0.527889654719533	294.438	268.23	294.198365452	116	0	0.177861059020557	-0.289977173276057	0.289977173276057	0.177861059020557	1.22727272727273	2	2.68181818181818	16.1371856322079	9.68396266772134	2.30212712650749	-2.36186075768794	2.40988637153545	-2.25932797653426	6.01555960003864	-0.10993080518146	2.04819667737497	629.062154888765	16.1649259390002	14.0959645447332	14.0959645447332	10.3818472802651	8.01934383890387	8.01934383890387	6.96202525493085	6.96202525493085	4.52259312939074	4.52259312939074	3.18168591946316	3.18168591946316	-1.89	67307.7189485705	16.4799912999984	6.91315153525968	4.30087490096025	133.992416685408	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	67.4775590154956	49.8195998199948	5.91790604616139	0	4.79453718407182	11.8592650531988	0	0	11.3328965155582	40.5365920446145	0	65.2695562146452	0	0	0	0	0	0	5.78324494636494	4.79453718407182	18.2566337152488	44.7397578283179	54.1426532312512	0	6.07602010683388	0	17.07	0	4.79453718407182	0	11.1982354157617	5.91790604616139	11.984273114623	17.5573776446923	12.1520402136678	18.2087542437571	51.9797231493535	0	0	0	12.0685726095994	0	3.87890681708864	0.410416036785084	8.14842477077083	11.9525609372326	8.79111882852351	0	0.380952380952381	22	0	1	1	0	1	1	0	1	1	0	1	4	0	0	0	2	5.51602000000001	94.6220000000001	5.22914798835786
CHEMBL514303	CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1cccc([N+](=O)[O-])c1	12.0685726095994	-0.445104975430275	12.0685726095994	0.018387279740996	0.326735247414585	325.408	302.224	325.167793596	126	0	0.269522226431276	-0.289977173147739	0.289977173147739	0.269522226431276	1.33333333333333	2.08333333333333	2.75	16.6282366480097	9.68396338768825	2.30234185006986	-2.36185915714012	2.41003750330826	-2.25932788009701	6.01591221853721	-0.384446997273002	2.07206428456883	726.154438487798	17.7422762081898	14.3596747211609	14.3596747211609	11.292530882788	8.10809900832395	8.10809900832395	6.89998366057343	6.89998366057343	4.56149272779134	4.56149272779134	3.14992564508723	3.14992564508723	-2.49	169157.528266601	17.8575033851385	7.38662854795832	4.50736854544318	142.280450293511	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	49.7813733868754	42.8958626203042	18.0506401830846	4.92331104881767	9.71784823288949	17.5466513278824	0	0	11.3328965155582	33.6128548449239	0	69.8204229917138	0	0	0	5.68738627468356	0	0	10.7065559951826	4.79453718407182	21.4472147843237	39.1763063366209	54.1426532312512	0	6.07602010683388	0	60.21	4.92331104881767	14.9088554528374	0	22.8035277366067	5.563451491697	12.841643245852	23.7818587738264	24.284774350591	6.07602010683388	26.8472317059058	0	0	0	22.3820222295642	10.758554595395	2.1131197800516	0.150085458272688	6.22064699299305	11.0668619326691	6.55870901105437	0	0.35	24	0	4	1	0	1	1	0	1	3	0	4	5	0	0	0	2	5.11580000000001	96.5394	5.53760200210104
CHEMBL474504	CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1ccccc1C(F)(F)F	12.9531316275716	-4.43665827008923	12.9531316275716	0.008497561833375	0.465740784616269	348.408	325.224	348.170100016	134	0	0.416485545804036	-0.28997717169204	0.416485545804036	0.28997717169204	1.2	1.88	2.52	19.4131821846648	9.68395911315956	2.32260806175853	-2.36186685972067	2.41107777328526	-2.25934864583146	6.0168056681297	-0.137310559427546	2.14422080726561	720.901864229925	18.6649259390002	14.7298579637609	14.7298579637609	11.6100088980759	8.34227361256141	8.34227361256141	7.13289684640596	7.13289684640596	4.73376253429582	4.73376253429582	3.30194874386085	3.30194874386085	-2.1	220578.417330892	19.2277253549483	7.42245870221367	4.93994622951567	146.489022894187	0	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	55.847740455337	48.9622296887658	5.91790604616139	5.563451491697	17.9657823270963	11.8592650531988	0	0	11.3328965155582	39.7891533623674	0	65.2695562146452	0	0	0	13.1712451430245	0	0	5.78324494636494	10.9708357015153	11.3328965155582	44.7397578283179	54.1426532312512	0	6.07602010683388	0	17.07	11.7397500091405	17.9657823270963	0	22.6795929536201	0	18.9080103143136	42.0002660559557	0	6.07602010683388	26.8472317059058	0	38.8593948827147	0	12.0633760865457	0	0.551027826190164	-0.146099615772235	5.22443436596693	5.56631207188855	6.38155438246618	0	0.380952380952381	25	0	1	1	0	1	1	0	1	1	0	4	4	0	0	0	2	6.2264	94.8870000000001	4.72124639904717
CHEMBL473060	CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1ccccc1F	13.4815796371604	-0.316924796216823	13.4815796371604	0.11349395313681	0.540928520850614	298.401	275.217	298.173293576	116	0	0.177862784466539	-0.28997715878274	0.28997715878274	0.177862784466539	1.27272727272727	2	2.68181818181818	19.142188445844	9.68396331171963	2.30222209982268	-2.36185914315129	2.40992263523019	-2.25933258294201	6.01561685476455	-0.109930525695065	2.06824382291044	634.862258869372	16.1649259390002	13.4739290177424	13.4739290177424	10.3986840326707	7.71430913955218	7.71430913955218	6.56940027343622	6.56940027343622	4.3727945625625	4.3727945625625	3.01171207937329	3.01171207937329	-1.96	69912.0968553899	16.4111922971273	6.86657477557664	4.03279503228008	131.793009973938	0	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	49.7717203485031	49.4747983039027	11.4813575378584	0	9.18495223174664	11.8592650531988	0	0	11.3328965155582	33.6128548449239	0	65.5233255639941	0	0	0	4.39041504767482	0	0	5.78324494636494	4.79453718407182	17.1501173566041	39.1763063366209	54.1426532312512	0	6.07602010683388	0	17.07	0	9.18495223174664	0	22.933362302969	5.563451491697	12.841643245852	23.7915118121986	24.2751213122187	6.07602010683388	26.8472317059058	0	13.4815796371604	0	11.9724959845049	0	1.91844389880736	-0.146102643281575	6.42568436596693	11.0086997462766	6.58919901056535	0	0.35	22	0	1	1	0	1	1	0	1	1	0	2	4	0	0	0	2	5.34670000000001	89.8430000000001	5.31875876262441
CHEMBL4469905	CC1=C[C@@]2(C)C(=C(C)[C@@H]3[C@H]4[C@@H]2C(=O)[C@]25O[C@H]2[C@](O)(Cc2ccc(cc2)O[C@@H]4[C@@H]2[C@@H](C)C[C@@H](C)C[C@@H]32)NC5=O)[C@H]1C	15.123139723482	-1.63758326247166	15.123139723482	0.08379865835223	0.28357565780338	543.704	502.376	543.298473412	212	0	0.264829496498188	-0.489791014090263	0.489791014090263	0.264829496498188	1.025	1.75	2.45	16.6475219495724	9.53440431698679	2.82571412452606	-2.48835701676505	2.68642785694797	-2.54601510108789	6.163849552823	-0.144614873318707	1.39085885125258	1411.5065159971	28.0931291692757	24.3617811387594	24.3617811387594	18.9031923207634	15.3364353998122	15.3364353998122	14.74465725058	14.74465725058	12.4489487959727	12.4489487959727	11.1500439542227	11.1500439542227	-2.44	1383124673.80116	25.2841054765688	7.68518083123721	2.87427182072349	236.123988778434	19.8970419064471	11.8534782210322	17.6121969280835	5.60105081098369	5.90717972935151	0	9.58907436814364	0	0	0	62.6230166327274	73.9748335046604	29.589530230807	0	24.1693276705844	11.6904246757164	0	5.31678860400633	52.7582388386879	84.3388572473723	0	52.6242534625851	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	40.3309212510077	20.7467589448697	52.7582388386879	59.9475179356928	47.0608019708881	0	0	0	88.16	34.6700790376119	9.90106457891253	4.79453718407182	36.0617510955234	23.6716241846456	24.1546065708329	16.7193135902078	0	24.2654682738464	52.935231908984	9.4737259076001	13.1359043787268	0	28.7963377461484	14.4514443410259	1.13150824439943	1.88220648320802	7.90777391975309	3.73648598880043	13.708338897938	0	0.647058823529412	40	2	6	4	4	8	1	0	1	5	2	6	0	2	2	4	9	4.6082	149.0055	4.65757731917779
CHEMBL4447474	CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@@H]4Oc5ccc(cc5)C[C@@]5(O)C=C(C(=O)N5)C(=O)[C@@H]2[C@H]34)[C@H]1C	14.816426760519	-1.57956491981677	14.816426760519	0.049840325018897	0.350124823162704	527.705	486.377	527.303558792	206	0	0.2567121166102	-0.489790800714968	0.489790800714968	0.2567121166102	1	1.71794871794872	2.43589743589744	16.4918768742535	9.54008296682415	2.66169466774989	-2.48513554526554	2.67234019511307	-2.50318204029108	6.21933255939194	-0.129528273703898	1.49939146273957	1369.70096964271	27.5931291692757	23.9535328482956	23.9535328482956	18.4151584490509	14.8966089941847	14.8966089941847	14.0691285845571	14.0691285845571	11.5892908143398	11.5892908143398	10.419888174552	10.419888174552	-2.66	662755354.364091	25.3172369300949	8.18843520515481	3.4093732884948	231.326671670272	15.1601789526471	11.8534782210322	11.5082305403352	0	5.90717972935151	0	9.58907436814364	0	0	0	62.6230166327274	80.0508536114943	29.589530230807	5.57310453006927	19.4324647167844	11.6904246757164	0	5.31678860400633	52.7582388386879	72.6338400486404	0	64.2733780994883	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	28.6259040522757	16.0098959910697	52.7582388386879	59.9475179356928	58.7099266077913	0	0	0	75.63	22.9650618388799	14.6956017629844	0	41.6348556255927	23.6716241846456	17.7337849479069	29.2161553199677	0	24.2654682738464	52.935231908984	4.73686295380005	7.01429232804233	0	28.1829118202224	14.1372082299148	3.00699182286168	2.13013814892986	7.92180642164273	6.20464493679321	13.7353396249263	0	0.588235294117647	39	2	5	4	3	7	1	0	1	4	2	5	0	2	0	2	8	5.39700000000001	149.4845	4.69897000433602
CHEMBL4464212	CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@]5(O)NC(=O)[C@]6(O[C@@H]56)C(=O)[C@@H]2[C@H]34)[C@H]1C	15.123139723482	-1.63758326247166	15.123139723482	0.08379865835223	0.28357565780338	543.704	502.376	543.298473412	212	0	0.264829496498188	-0.489791014090263	0.489791014090263	0.264829496498188	1.025	1.75	2.45	16.6475219495723	9.53440431698682	2.82571412452605	-2.48835701676505	2.68642785694797	-2.54601510108789	6.16384955282301	-0.144614873318708	1.39085885125258	1411.5065159971	28.0931291692757	24.3617811387594	24.3617811387594	18.9031923207634	15.3364353998122	15.3364353998122	14.74465725058	14.74465725058	12.4489487959727	12.4489487959727	11.1500439542227	11.1500439542227	-2.44	1383124673.80116	25.2841054765688	7.68518083123721	2.87427182072349	236.123988778434	19.8970419064471	11.8534782210322	17.6121969280835	5.60105081098369	5.90717972935151	0	9.58907436814364	0	0	0	62.6230166327274	73.9748335046604	29.589530230807	0	24.1693276705845	11.6904246757164	0	5.31678860400633	52.7582388386879	84.3388572473723	0	52.6242534625851	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	40.3309212510077	20.7467589448697	52.7582388386879	59.9475179356928	47.0608019708881	0	0	0	88.16	34.6700790376119	9.90106457891253	4.79453718407182	36.0617510955234	23.6716241846456	24.1546065708329	16.7193135902078	0	24.2654682738464	52.935231908984	9.4737259076001	13.1359043787268	0	28.7963377461484	14.4514443410259	1.13150824439943	1.88220648320802	7.90777391975309	3.73648598880043	13.708338897938	0	0.647058823529412	40	2	6	4	4	8	1	0	1	5	2	6	0	2	2	4	9	4.6082	149.0055	5.1249387366083
CHEMBL3787692	CC1=NN(C(=O)/C=C/c2ccccc2)C(c2ccccc2O)C1	12.5096362433862	-0.260070966658269	12.5096362433862	0.187258301596325	0.877936129305465	306.365	288.221	306.136827816	116	0	0.266783142865108	-0.507591131002395	0.507591131002395	0.266783142865108	1.17391304347826	1.8695652173913	2.60869565217391	16.2557230662277	10.0097952464929	2.30844523545915	-2.21113975696853	2.35034704305472	-2.24866435432964	5.95221947919513	-0.127211290174011	1.83028206158833	765.948897356863	16.2338400397525	12.8851990884258	12.8851990884258	11.1478670455408	7.53233771811652	7.53233771811652	5.54083582018138	5.54083582018138	3.8019137351038	3.8019137351038	2.68263008921957	2.68263008921957	-2.88	253273.970632126	15.032579420488	6.48223987417477	3.31428000423928	134.928705969162	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	48.5309365476929	24.6295758666831	23.7719782242276	6.04184082914796	9.90106457891253	17.6948848389561	0	5.00891252395453	5.10140752573972	19.3863996517646	0	71.8002267063824	0	5.74951183328391	0	0	5.74951183328391	0	21.7343046509174	4.79453718407182	0	30.5133026351586	65.7747312487281	0	6.07602010683388	0	52.9	0	9.90106457891253	0	17.6985323917834	6.42082162292601	16.8385879861647	11.0849326307884	18.2087542437571	49.3883066789219	5.10140752573972	0	0	0	12.5096362433862	15.8436798454205	2.55012230200722	-0.008152696136101	16.4643313373202	3.91699247291509	1.89005716175359	0	0.157894736842105	23	1	4	0	1	1	2	0	2	3	1	4	3	0	0	0	3	3.7549	90.8958	4.37664731846201
CHEMBL1770489	CC1=NN(C(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1	12.6633785273369	-0.450805708833723	12.6633785273369	0.027278774008087	0.656166339702794	353.378	334.226	353.137556088	134	0	0.268941813693188	-0.507591132741227	0.507591132741227	0.268941813693188	1.26923076923077	1.96153846153846	2.61538461538462	16.6282588235894	10.004355040631	2.31630167665212	-2.22483011006192	2.35394097990945	-2.26929233350601	5.88325319132738	-0.38444734354675	1.69247490425789	861.342884165401	18.6814337969452	14.3310720196577	14.3310720196577	12.4523974981812	8.32819966872316	8.32819966872316	6.27587672485564	6.27587672485564	4.38840740628758	4.38840740628758	3.05145945584921	3.05145945584921	-3.22	884030.393010422	17.5981439769243	7.34629373780081	3.71516137410867	150.271284723846	5.10652739484071	5.74951183328391	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	30.331835342308	24.9743773827752	36.2495138772429	10.9651518779656	14.8243756277302	17.3062510068058	0	5.00891252395453	5.10140752573972	32.2280428976166	0	69.7721577998525	0	5.74951183328391	0	5.68738627468356	5.74951183328391	0	26.6576156997351	11.2153588069978	10.1143182687656	36.9341242580846	53.6323440734326	0	0	0	96.04	4.92331104881767	20.0153828476781	0	29.8067402893929	18.405094737549	11.2751364944677	17.1416466608778	30.331835342308	12.9901042681522	5.10140752573972	0	0	0	22.9035723585226	26.559738752055	2.38994698969759	0.00372661021089	12.8319897511302	1.2866255161385	1.85773335557864	0	0.263157894736842	26	1	7	0	1	1	2	0	2	5	1	7	5	0	0	0	3	3.5825	96.8372	3.87893283253227
CHEMBL3786210	CC1=NN(C(=O)CCc2ccccc2)C(c2cc(Br)cc(Br)c2O)C1	12.7428597411187	-0.280487633324935	12.7428597411187	0.040554610733183	0.67408459481194	466.173	448.029	463.973502016	130	0	0.243084558036972	-0.506397670232505	0.506397670232505	0.243084558036972	1.28	2	2.72	79.9197638237414	10.0039309078243	2.32647699067579	-2.23288567448079	2.40863917706079	-2.27038401227071	9.10827096271897	-0.13251797996254	1.80298074555182	821.673847294502	17.9743270157587	13.7459405200588	16.9179335982883	11.9523974981812	8.03407563897897	9.62007217809367	6.10454851528916	7.87456094325537	4.20497840459589	5.26730442225599	2.98239415186735	4.24067563702982	-1.66	526552.145533603	18.1406969461574	7.70374950817646	4.12409403056283	163.353404212629	5.10652739484071	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	46.2617792402574	46.9706883491862	28.5894992561521	10.5145603449804	9.90106457891253	43.4787525280209	0	5.00891252395453	5.10140752573972	32.2280428976166	0	62.5369114942901	0	5.74951183328391	0	0	5.74951183328391	31.8598877958987	21.7343046509174	11.2153588069978	0	36.9341242580846	56.5114160366358	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	29.2986358763074	15.7478560103001	5.00891252395453	6.06636706846161	43.3219396104603	36.9612953216384	0	1.43659740181656	6.80219748849296	12.7428597411187	16.357247730908	2.69797766019988	0.111259624347647	13.2745461681831	1.67299611048123	1.904318074452	0	0.263157894736842	25	1	4	0	1	1	2	0	2	3	1	6	4	0	0	0	3	5.1993	105.5828	4.94692155651658
CHEMBL3786395	CC1=NN(C(=O)CCc2ccccc2)C(c2cc(Br)ccc2O)C1	12.6696507700302	-0.244654299991602	12.6696507700302	0.027705026455027	0.843661588371156	387.277	368.125	386.062989948	124	0	0.243084552543922	-0.507589755893454	0.507589755893454	0.243084552543922	1.29166666666667	2.04166666666667	2.79166666666667	79.9187311862715	10.0043360156928	2.31939756297983	-2.22803594695698	2.37008909359548	-2.26976059792613	9.10300410744169	-0.132516580329373	1.76616498097889	774.191184882696	17.1040835277556	13.4453263162392	15.0313228553539	11.5417138956582	7.92842673580769	8.72142500536504	5.98224026395338	6.89791579274506	4.13689605353351	4.63014769225055	2.93477116890973	3.31356336652781	-2.14	362139.811346817	16.7085163172432	7.17627189403293	3.6721918827659	149.485856606988	5.10652739484071	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	46.2617792402574	37.1071115196985	28.5894992561521	6.04184082914796	9.90106457891253	27.5488086300716	0	5.00891252395453	5.10140752573972	32.2280428976166	0	64.1305590469193	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	21.7343046509174	11.2153588069978	0	36.9341242580846	58.105063589265	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	19.262464868778	21.3113075019971	5.00891252395453	12.1327341369232	43.3219396104603	21.0313514236891	0	0.87179407127865	3.42483717017241	12.6696507700302	16.1102243937954	2.74821664777022	0.16114624566284	14.9708926375463	1.71733729371378	1.90923410336357	0	0.263157894736842	24	1	4	0	1	1	2	0	2	3	1	5	4	0	0	0	3	4.4368	97.8828	4.78914663468511
CHEMBL3785883	CC1=NN(C(=O)CCc2ccccc2)C(c2ccccc2O)C1	12.5964417989418	-0.208820966658268	12.5964417989418	0.014855442176871	0.93655036658404	308.381	288.221	308.15247788	118	0	0.24308454739078	-0.507591132741227	0.507591132741227	0.24308454739078	1.17391304347826	1.8695652173913	2.60869565217391	16.2557255594569	10.0046865082301	2.31552778532714	-2.22482765466134	2.35322017753002	-2.26922358067467	5.88314693433379	-0.132515465060776	1.73668015040644	725.15928865527	16.2338400397525	13.1447121124196	13.1447121124196	11.1478670455408	7.82876089678011	7.82876089678011	5.83791831921306	5.83791831921306	4.08407325266526	4.08407325266526	2.91180597284613	2.91180597284613	-2.62	253273.970632126	15.2823999309993	6.64873323608588	3.41878936478818	135.618309001346	5.10652739484071	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	48.5309365476929	24.9743773827752	24.1167797403197	6.04184082914796	9.90106457891253	11.6188647321222	0	5.00891252395453	5.10140752573972	32.2280428976166	0	65.7242065995485	0	5.74951183328391	0	0	5.74951183328391	0	21.7343046509174	11.2153588069978	0	36.9341242580846	59.6987111418942	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	19.262464868778	16.8385879861647	5.00891252395453	12.1327341369232	49.3883066789219	5.10140752573972	0	0	0	12.5964417989418	15.9997519826087	2.79845563534056	0.196495829940996	16.8996928106132	1.76167847694633	1.91415013227513	0	0.263157894736842	23	1	4	0	1	1	2	0	2	3	1	4	4	0	0	0	3	3.6743	90.1828000000001	5.02779716162094
CHEMBL3785686	CC1=NN(C(=O)CCl)C(c2cc(Br)cc(Br)c2O)C1	11.8063475529101	-0.319398148148148	11.8063475529101	0.116178193499622	0.754251268772206	410.493	399.405	407.887579472	102	0	0.257662876002121	-0.506397670207497	0.506397670207497	0.257662876002121	1.57894736842105	2.26315789473684	2.89473684210526	79.9197636526646	10.0107621121464	2.32392671784288	-2.22318276079996	2.40598813598604	-2.27626339298307	9.10826703086174	-0.129777454954416	2.44117614960347	562.90551933612	14.1543360594497	10.0300468659334	13.9579688901813	8.93475940797611	5.53709988777516	7.65761891071471	4.25258057659188	6.28985424647052	2.84892903945835	4.13988686316989	2.03312629070368	3.41386658018287	-0.59	19618.1083137762	14.8115415074422	5.80862668639588	2.95412339592747	132.23463411905	5.10652739484071	11.6295152782542	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	11.6009398902325	15.9299438979493	34.9864152345632	22.1686776332261	10.5145603449804	9.90106457891253	55.0796924182534	0	5.00891252395453	5.10140752573972	19.3863996517646	5.88000344497034	26.641624660285	0	5.74951183328391	0	0	5.74951183328391	43.4608276861312	27.6143080958878	4.79453718407182	0	24.9498511434616	26.1795806943278	0	0	0	52.9	0	9.90106457891253	0	23.5785358367537	16.4569926304554	10.1844045186031	5.00891252395453	12.1327341369232	6.92373719969062	36.9612953216384	11.6009398902325	1.38398242630386	12.2549282897315	11.8063475529101	15.6866364323507	1.47155675233056	-0.29821160871756	3.21096000076986	0.582422839506173	1.84582175925926	0	0.333333333333333	19	1	4	0	1	1	1	0	1	3	1	7	2	0	0	0	2	3.8053	81.5398	5.23507701535011
CHEMBL3781973	CC1=NN(C(=O)CCl)C(c2cc(Br)ccc2O)C1	11.7331385818216	-0.283564814814815	11.7331385818216	0.122971112055933	0.846917700094473	331.597	319.501	329.977067404	96	0	0.257662870508468	-0.507589755868562	0.507589755868562	0.257662870508468	1.66666666666667	2.38888888888889	3.05555555555556	79.9187311007322	10.0112135548873	2.3166514205271	-2.21754658406354	2.36608917395675	-2.2756564984032	9.10300214479727	-0.129776074302969	2.37821648425716	518.798916364218	13.2840925714467	9.72943266211379	12.0713581472469	8.52407580545315	5.43145098460388	6.75897173798608	4.1302723252561	5.31320909596021	2.78084668839597	3.50273013316445	1.98550330774606	2.48675430968086	-1.07	13469.5975359025	13.3637373232771	5.2811725552598	2.51648485652358	118.367086513409	5.10652739484071	11.6295152782542	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	11.6009398902325	15.9299438979493	25.1228384050754	22.1686776332261	6.04184082914796	9.90106457891253	39.1497485203041	0	5.00891252395453	5.10140752573972	19.3863996517646	5.88000344497034	28.2352722129142	0	5.74951183328391	0	0	5.74951183328391	27.5308837881819	27.6143080958878	4.79453718407182	0	24.9498511434616	27.773228246957	0	0	0	52.9	0	9.90106457891253	0	23.5785358367537	11.984273114623	10.1844045186031	5.00891252395453	18.1991012053848	6.92373719969062	21.0313514236891	11.6009398902325	0.845486583522298	8.92587630088043	11.7331385818216	15.4396130952381	1.51507763290501	-0.235596458490803	4.84963252533524	0.603811728395062	1.85073778817082	0	0.333333333333333	18	1	4	0	1	1	1	0	1	3	1	6	2	0	0	0	2	3.0428	73.8398	5.05109823902979
CHEMBL1770490	CC1=NN(C(=O)CCl)C(c2ccccc2O)C1	11.6599296107332	-0.252990992693374	11.6599296107332	0.110242583144368	0.821334910248312	252.701	239.597	252.066555336	90	0	0.257662865354759	-0.507591132716344	0.507591132716344	0.257662865354759	1.58823529411765	2.29411764705882	2.94117647058824	35.4956633288428	10.0116043048949	2.31268062842838	-2.21381394481711	2.34849527276887	-2.27513237733876	6.26883058776043	-0.129774973992924	2.33293528745009	473.32836242751	12.4138490834436	9.42881845829419	10.1847474043126	8.1302289553358	5.3317851455763	5.86630762940115	3.98595038051578	4.25321162242821	2.72802388752772	2.95665569357916	1.96253811168245	2.08499691599917	-1.55	9391.00114280152	11.9215403590137	4.75364473702156	2.26446311176041	104.499538907767	5.10652739484071	11.6295152782542	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	11.6009398902325	18.1991012053848	12.9901042681522	17.6959581173937	6.04184082914796	9.90106457891253	23.2198046223547	0	5.00891252395453	5.10140752573972	19.3863996517646	5.88000344497034	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	11.6009398902325	27.6143080958878	4.79453718407182	0	24.9498511434616	29.3668757995862	0	0	0	52.9	0	9.90106457891253	0	23.5785358367537	11.984273114623	5.7116850027707	5.00891252395453	18.1991012053848	12.9901042681522	5.10140752573972	11.6009398902325	0	5.54934746017749	11.6599296107332	15.3291406840514	1.55859851347947	-0.187518345301083	6.72075875360432	0.625200617283951	1.85565381708239	0	0.333333333333333	17	1	4	0	1	1	1	0	1	3	1	5	2	0	0	0	2	2.2803	66.1398	4.69680394257951
CHEMBL3787504	CC1=NN(C(=O)CN(C(C)C)C(C)C)C(c2ccccc2O)C1	12.8007629440665	-0.21770880574452	12.8007629440665	0.030089758125473	0.907330058204627	317.433	290.217	317.210327104	126	0	0.25693511706216	-0.507591132711937	0.507591132711937	0.25693511706216	1.30434782608696	1.91304347826087	2.47826086956522	16.2557407576848	10.0094899305285	2.33254103998118	-2.31749956674648	2.35066358099847	-2.44327629256688	5.88863522858317	-0.134833645731387	2.21559146562364	587.684423719374	17.1458998910125	14.6527681191642	14.6527681191642	10.8074382080383	8.20655052593354	8.20655052593354	6.71214931010598	6.71214931010598	4.25812410823267	4.25812410823267	3.09137473818498	3.09137473818498	-1.88	124142.451975935	17.473488615443	7.12939503015622	3.9069526790716	138.145759037469	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	18.1991012053848	40.6850530669147	29.7796397756896	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	5.10140752573972	59.165030108823	6.54475640591258	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	45.2626524459764	4.79453718407182	0	52.6447999422241	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	29.7822140500793	12.9655780288386	11.2751364944677	0	17.1416466608778	19.0564713366138	37.6962660553527	0	0	0	14.9470101095994	16.0813006004871	1.66142668178382	0.182665133954816	7.52744774607374	0.659395313681028	10.6074210810868	0	0.555555555555556	23	1	5	0	1	1	1	0	1	4	1	5	5	0	0	0	2	3.1603	92.3978000000001	4.49066304198236
CHEMBL3787435	CC1=NN(C(=O)CN(CC(C)C)CC(C)C)C(c2ccccc2O)C1	12.9548521352986	-0.214212962962963	12.9548521352986	0.007960128495843	0.820418967427217	345.487	314.239	345.241627232	138	0	0.256916766513785	-0.507591132711937	0.507591132711937	0.256916766513785	1.24	1.84	2.4	16.2557415068463	10.0095072830045	2.32756835862635	-2.2871105983693	2.35008798268645	-2.40864662785359	5.88841997511205	-0.134061381546503	2.15408886641088	615.122210220365	18.5601134533856	16.0669816815373	16.0669816815373	11.7737647032271	9.13910485940062	9.13910485940062	7.83409610772274	7.83409610772274	4.21926970564197	4.21926970564197	3.40147401120191	3.40147401120191	-1.88	300248.987442929	19.4447994411579	8.47529659473701	5.29584009598934	150.875643266262	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	45.8940500041473	24.825916360475	30.7854709292189	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	16.9372196180625	47.0813484505271	19.6342692177377	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	46.2684835995056	4.79453718407182	11.8358120923228	52.6447999422241	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	24.8013901211614	24.3646493062929	0	17.1416466608778	19.0564713366138	37.6962660553527	0	0	0	15.1659141156463	16.2060891147092	1.67739942890737	1.21896328952967	6.9938597084967	0.664359567901235	12.7400814414762	0	0.6	25	1	5	0	1	1	1	0	1	4	1	5	7	0	0	0	2	3.6555	101.5358	4.49214412830417
CHEMBL3786308	CC1=NN(C(=O)CN2CC(C)CC(C)C2)C(c2ccccc2O)C1	12.8630154006047	-0.195983796296297	12.8630154006047	0.015188019652306	0.927228941830786	329.444	302.228	329.210327104	130	0	0.256916769232799	-0.507591132711937	0.507591132711937	0.256916769232799	1.25	1.91666666666667	2.58333333333333	16.2557414646549	9.91740277641545	2.33677900218301	-2.35063713547439	2.35236101211805	-2.44390793569553	5.888471929392	-0.134462744542833	1.73498312872237	633.254000450409	17.2672202345721	14.7740884627238	14.7740884627238	11.4355607457755	8.8009009019491	8.8009009019491	7.49244809892863	7.49244809892863	4.91705807784339	4.91705807784339	4.08618252580429	4.08618252580429	-1.88	290722.547129644	16.9597069379471	6.93171745684176	3.61298010663448	143.504869998336	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	32.0465756047661	31.246737983401	30.7854709292189	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	16.9372196180625	39.6546956740719	19.6342692177377	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	46.2684835995056	4.79453718407182	11.8358120923228	45.2181471657688	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	24.8013901211614	24.3646493062929	6.42082162292601	17.1416466608778	19.0564713366138	23.8487916559714	0	0	0	15.1053273809524	16.1795550765072	1.69797556059461	1.49118551175189	7.02882556019551	1.90505686590012	8.75874071076497	0	0.578947368421053	24	1	5	0	2	2	1	0	1	4	1	5	3	0	1	1	3	3.0194	94.8048000000001	4.43842163169904
CHEMBL3785738	CC1=NN(C(=O)CN2CCC(Cl)CC2)C(c2ccccc2O)C1	12.6982147581255	-0.213642570196803	12.6982147581255	0.024883786848073	0.864071093312333	335.835	313.659	335.140054624	124	0	0.256916444482489	-0.507591132711937	0.507591132711937	0.256916444482489	1.34782608695652	2.04347826086957	2.73913043478261	35.4957448263248	10.0094302027917	2.33088976629381	-2.30449460045763	2.35090279929794	-2.41818269240187	6.20169051055964	-0.134030341740073	1.71236019787538	611.610972366338	16.396976746569	13.28180944773	14.0377383937484	11.0417138956582	8.04792167287811	8.4843574533501	6.30309973502651	6.92031313487487	4.48969578528812	4.9261315657601	3.22461082207053	3.41979083666023	-1.59	216407.346084361	16.2742075105273	6.88876110626493	3.67088695026358	141.078251996424	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	11.6009398902325	18.1991012053848	25.8317475140042	36.1625587974246	12.5865972350605	9.90106457891253	23.2198046223547	0	9.90882225480501	5.10140752573972	37.6051307658223	19.6342692177377	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	11.6009398902325	51.6455714677114	4.79453718407182	0	37.7914943893136	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	23.0756202599891	12.9655780288386	37.2062925521449	5.00891252395453	12.1327341369232	19.0564713366138	10.0013172565902	11.6009398902325	0	6.11370338830002	14.8294619236584	16.2610521693203	1.6592461367263	0.186370216717439	6.94394899872271	2.49318825407931	3.95747335692006	0	0.529411764705882	23	1	5	0	2	2	1	0	1	4	1	6	3	0	1	1	3	2.7447	90.7348	4.45842075605342
CHEMBL3786268	CC1=NN(C(=O)CN2CCC(c3ccccc3)CC2)C(c2ccccc2O)C1	13.001188306743	-0.2124464904317	13.001188306743	0.003022381792223	0.878554031580271	377.488	350.272	377.210327104	146	0	0.256916436425073	-0.507591132711937	0.507591132711937	0.256916436425073	1.07142857142857	1.75	2.46428571428571	16.2557448375863	9.89360810701811	2.33352696901729	-2.32730545772876	2.35488521344119	-2.41293285346277	5.88854412399825	-0.134092128106401	1.38542943229917	857.160974579626	19.5098609216914	16.2905963206689	16.2905963206689	13.6141935407296	10.0290625197599	10.0290625197599	7.81342492808914	7.81342492808914	5.83113004184982	5.83113004184982	4.31465803875735	4.31465803875735	-2.66	3793385.49265799	18.6916683442162	8.14799004200537	3.94482662834328	165.832079975607	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	48.5309365476929	50.4026178636878	17.6959581173937	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	5.10140752573972	38.145948943778	19.6342692177377	65.7242065995485	0	5.74951183328391	0	0	5.74951183328391	0	46.2684835995056	4.79453718407182	0	49.272851927172	59.6987111418942	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	18.883484075	37.2062925521449	5.563451491697	17.1416466608778	19.0564713366138	40.3331525988983	0	0	0	15.2302132500536	16.2713435817809	3.0800793723308	0.801627705025002	17.6538763350033	2.80989731015317	4.15296244565319	0	0.391304347826087	28	1	5	0	2	2	2	0	2	4	1	5	4	0	1	1	4	3.9211	110.2768	4.68994426224911
CHEMBL3787697	CC1=NN(C(=O)CN2CCCC(C)C2)C(c2ccccc2O)C1	12.7563449546485	-0.188968490173848	12.7563449546485	0.017780612244898	0.932918821326497	315.417	290.217	315.19467704	124	0	0.256916600005586	-0.507591132711937	0.507591132711937	0.256916600005586	1.39130434782609	2.17391304347826	2.91304347826087	16.2557400837125	9.99642165060841	2.33084068754444	-2.31671902665329	2.35106659266866	-2.42051822998646	5.88843206838934	-0.134227321977423	1.73438228270163	614.039190641633	16.396976746569	13.9038449747207	13.9038449747207	11.0417138956582	8.40705405183175	8.40705405183175	6.83483526011359	6.83483526011359	4.71371277734716	4.71371277734716	3.59535293664481	3.59535293664481	-1.88	210554.413430715	15.9946303324912	6.70537538799039	3.55293169856912	137.139927883939	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	25.1228384050754	38.2944099660782	24.2407145233063	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	11.0193135719011	39.1517800973072	19.6342692177377	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	46.2684835995056	4.79453718407182	5.91790604616139	44.7152315890042	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	18.883484075	30.7854709292189	6.42082162292601	17.1416466608778	19.0564713366138	16.9250544562808	0	0	0	14.9801384164777	16.121174568427	1.70099767993617	0.893822184993271	7.02907250934758	3.07493931598504	6.53318865816656	0	0.555555555555556	23	1	5	0	2	2	1	0	1	4	1	5	3	0	1	1	3	2.7734	90.2578	4.45013881152806
CHEMBL3785170	CC1=NN(C(=O)CN2CCCC2)C(c2ccccc2O)C1	12.5374296107332	-0.179349017384732	12.5374296107332	0.015743575207861	0.926343243492865	287.363	266.195	287.163376912	112	0	0.256916430834974	-0.507591132711937	0.507591132711937	0.256916430834974	1.33333333333333	2.04761904761905	2.76190476190476	16.2557378124604	10.0103373948496	2.32845108434559	-2.24569074484108	2.35022879031898	-2.3649125608458	5.88843329418685	-0.133551701108142	1.77743843598076	564.395445820065	14.8196264773794	12.3264947055311	12.3264947055311	10.1478670455408	7.51320720171439	7.51320720171439	5.83557441250443	5.83557441250443	4.17125848085794	4.17125848085794	3.10578108322304	3.10578108322304	-1.88	101654.174873661	14.0739643595041	5.85404125860436	2.92527311385882	124.410043655146	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	18.1991012053848	38.9212603258294	17.6959581173937	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	5.10140752573972	32.2280428976166	19.6342692177377	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	46.2684835995056	4.79453718407182	0	37.7914943893136	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	12.9655780288386	24.3646493062929	12.841643245852	17.1416466608778	19.0564713366138	10.0013172565902	0	0	0	14.7114545540438	15.9919623960695	1.69990457294029	0.24386626564206	7.01518694013418	3.01415533226861	4.32346993890149	0	0.5	21	1	5	0	2	2	1	0	1	4	1	5	3	0	1	1	3	2.1373	81.0938000000001	5.17587416608345
CHEMBL3787002	CC1=NN(C(=O)CN2CCCCC2)C(c2ccccc2O)C1	12.6496745086924	-0.181953184051399	12.6496745086924	0.020373204837491	0.933102965213392	301.39	278.206	301.179026976	118	0	0.256916430786525	-0.507591132711937	0.507591132711937	0.256916430786525	1.27272727272727	2	2.72727272727273	16.2557387179435	10.0095011749464	2.32698470867556	-2.28783661387866	2.35020135003899	-2.40054167830113	5.88839316192327	-0.134037121752553	1.74565984337092	579.021711757361	15.526733258566	13.0336014867177	13.0336014867177	10.6478670455408	8.01320720171439	8.01320720171439	6.18912780309771	6.18912780309771	4.42125848085794	4.42125848085794	3.28255777851967	3.28255777851967	-1.88	151526.646261082	15.032579420488	6.48223987417477	3.14093899983346	130.774985769543	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	24.6199228283108	38.9212603258294	17.6959581173937	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	5.10140752573972	38.6488645205426	19.6342692177377	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	46.2684835995056	4.79453718407182	0	44.2123160122396	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	12.9655780288386	24.3646493062929	19.262464868778	17.1416466608778	19.0564713366138	10.0013172565902	0	0	0	14.854949452003	16.0627940603468	1.70401979927774	0.250162561938356	7.02931945849965	4.27028472903293	4.32846993890149	0	0.529411764705882	22	1	5	0	2	2	1	0	1	4	1	5	3	0	1	1	3	2.5274	85.7108000000001	5.2298847052129
CHEMBL3785664	CC1=NN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccccc2O)C1	12.947480579085	-0.520028565170697	12.947480579085	0.110350817796254	0.839950021832122	402.495	372.255	402.22670544	158	0	0.40986880664109	-0.507591132711937	0.507591132711937	0.40986880664109	1.17241379310345	1.82758620689655	2.44827586206897	16.5700493143773	10.0100627765752	2.33853467488738	-2.35496191769715	2.35028464918242	-2.51630198574386	5.88881886750952	-0.134188796661552	1.57623645793336	794.115986705886	21.1814337969452	17.5902048819588	17.5902048819588	13.6368489100487	9.98164196719384	9.98164196719384	8.5958578180648	8.5958578180648	4.99656059932841	4.99656059932841	3.58008270520815	3.58008270520815	-2.61	2544064.85103278	21.1073643513379	8.4054209546477	5.25975977155944	171.269655226883	14.7433000794912	11.3505626442676	0	0	5.90717972935151	6.09324007093842	9.6944469149223	9.80344970802635	5.10140752573972	0	18.1991012053848	33.7613158672241	43.874983741044	12.5865972350605	19.4324647167844	17.7121048030606	0	14.8087319856555	5.10140752573972	45.7586620618202	32.7237820295629	29.8289197655434	0	5.74951183328391	0	4.79453718407182	5.74951183328391	0	75.9521970241034	9.53140013787187	0	45.7210627425335	29.3668757995862	0	0	0	85.68	5.60105081098369	14.6956017629844	0	30.3365288686344	38.1632987382733	5.7116850027707	5.00891252395453	17.0326438677737	44.7275926665362	5.10140752573972	4.73686295380005	5.41272365812753	0	28.8335797467929	16.0964000751112	1.04714097232962	0.06203346320448	6.77867740055826	0.290084686745527	9.89602666379711	0	0.571428571428571	29	1	8	0	2	2	1	0	1	6	1	8	3	0	1	1	3	2.5942	109.6668	5.46344155742847
CHEMBL3785281	CC1=NN(C(=O)CN2CCN(C)CC2)C(c2ccccc2O)C1	12.7175954270597	-0.197996136726296	12.7175954270597	0.000318405139834	0.91274615312229	316.405	292.213	316.189926008	124	0	0.2569180281522	-0.507591132711937	0.507591132711937	0.2569180281522	1.26086956521739	1.95652173913043	2.65217391304348	16.2557437301467	10.0100718187472	2.32909535088884	-2.32772847637619	2.34954250442904	-2.47801612835321	5.88843765552801	-0.134213757259965	1.71236019787538	608.365859868502	16.396976746569	13.7737083010311	13.7737083010311	11.0417138956582	8.09287632924803	8.09287632924803	6.4317435566015	6.4317435566015	4.5684720763579	4.5684720763579	3.17102815756002	3.17102815756002	-1.92	216407.346084361	15.9560876943733	6.68019972833437	3.53678916554375	136.534819439746	10.0064371256912	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	18.1991012053848	20.0377762508294	43.874983741044	12.5865972350605	9.90106457891253	11.6188647321222	0	14.8087319856555	5.10140752573972	19.3863996517646	39.7714540122401	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	71.3055781248585	4.79453718407182	0	24.9498511434616	29.3668757995862	0	0	0	59.38	0	9.90106457891253	0	17.6985323917834	12.9655780288386	37.454162118118	0	17.1416466608778	19.0564713366138	21.9488989701179	0	0	0	17.1594203653556	16.0807687040993	1.68500745359872	0.221716131024392	6.99653982079262	0.67266975308642	6.08517156746639	2.09870620457651	0.529411764705882	23	1	6	0	2	2	1	0	1	5	1	6	3	0	1	1	3	1.2889	89.3568	4.92811799269388
CHEMBL3785565	CC1=NN(C(=O)CN2CCSCC2)C(c2ccccc2O)C1	12.6428717876039	-0.187161517384732	12.6428717876039	0.011113945578232	0.92673697266106	319.43	298.262	319.135447912	118	0	0.256917405790339	-0.507591132711937	0.507591132711937	0.256917405790339	1.36363636363636	2.09090909090909	2.81818181818182	32.1664920869491	10.0102271200807	2.32731753409448	-2.28598104209522	2.35005941550539	-2.41381939840294	7.98882151466592	-0.133730815470633	1.74565984337092	584.508580058617	15.526733258566	12.734742995995	13.5512395769227	10.6478670455408	7.59055747090402	8.74525800928327	5.74084006701368	6.96558493840527	4.07628003527097	5.01877867613071	2.92432109720981	3.90304191168322	-1.53	151526.646261082	15.3689288789147	6.70665948443643	3.27781648193071	134.533153680511	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	16.8632924751308	0	18.1991012053848	12.9901042681522	42.2911781427124	12.5865972350605	9.90106457891253	23.3807496815133	0	9.90882225480501	5.10140752573972	19.3863996517646	31.1399764312313	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	11.7618849493911	57.7741908129992	4.79453718407182	0	24.9498511434616	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	12.9655780288386	35.8703565197864	0	17.1416466608778	30.818356286005	10.0013172565902	0	0	1.93057646224493	14.8273133975813	16.0480281849884	1.69578934660284	2.40121604235511	7.01295333514489	0.679727366255144	4.23772919816075	0	0.5	22	1	5	0	2	2	1	0	1	5	1	6	3	0	1	1	3	2.0903	89.1848	4.5338741295818
CHEMBL3787175	CC1=NN(C(=O)COc2ccc(Cl)cc2)C(c2cc(Br)cc(Br)c2O)C1	12.6587333693766	-0.384150184765264	12.6587333693766	0.096777420844882	0.617411457514308	502.59	487.47	499.91379422	136	0	0.280644493200148	-0.506397670154863	0.506397670154863	0.280644493200148	1.34615384615385	2.03846153846154	2.73076923076923	79.9197638735431	10.0102225775033	2.33193360907446	-2.23215626757535	2.40675424629865	-2.31169190609637	9.10827249940299	-0.134750528611344	1.78304449515668	871.48508189054	18.8445705037617	13.7476962331558	17.6756182574036	12.3462443482985	7.77298736724001	9.73694837936394	5.86154524086199	8.06799344930019	3.91056164156779	5.22486397456737	2.71392488501574	4.09819452784795	-1.57	748256.426690614	19.1987837961454	7.98160197794666	4.21592032520931	172.405273554621	9.84339034864076	11.4990236665678	6.60688196451292	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	27.5308837881819	59.2518835084096	27.1913109469674	10.5145603449804	14.6379275327126	55.0796924182534	0	5.00891252395453	5.10140752573972	19.3863996517646	6.60688196451292	55.9297262478728	0	11.4990236665678	4.73686295380005	0	11.4990236665678	43.4608276861312	28.3411866154304	4.79453718407182	0	24.9498511434616	50.4450489681742	5.02263331374133	0	0	62.13	0	9.90106457891253	0	24.3054143562963	27.2291377774806	10.1844045186031	5.00891252395453	36.3982024107697	6.92373719969062	36.9612953216384	16.3378028440326	6.88200682344736	12.5843308877418	12.6587333693766	16.7031340497006	1.42780909052734	0.350984504913077	9.93626095898286	0.544780011254578	1.68973808183359	0	0.222222222222222	26	1	5	0	1	1	2	0	2	4	1	8	4	0	0	0	3	5.2989	107.7668	4.39577394691553
CHEMBL3786870	CC1=NN(C(=O)COc2ccc(Cl)cc2)C(c2cc(Br)ccc2O)C1	12.5855243982881	-0.348316851431931	12.5855243982881	0.133814457881918	0.78532686740221	423.694	407.566	422.003282152	130	0	0.280644487705251	-0.507589755816174	0.507589755816174	0.280644487705251	1.36	2.08	2.8	79.9187312111729	10.0106718134142	2.32516507649245	-2.22743141391726	2.36713932610482	-2.31128792512881	9.10300487546278	-0.134749132849348	1.74796493852198	823.570932521805	17.9743270157587	13.4470820293362	15.7890075144693	11.9355607457755	7.66733846406873	8.83830120663531	5.73923698952621	7.09134829878988	3.84247929050541	4.58770724456193	2.66630190205812	3.17108225734594	-2.05	514633.773828024	17.7627678202096	7.45426434489256	4.13760752627697	158.53772594898	9.84339034864076	11.4990236665678	6.60688196451292	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	27.5308837881819	49.3883066789219	27.1913109469674	6.04184082914796	14.6379275327126	39.1497485203041	0	5.00891252395453	5.10140752573972	19.3863996517646	6.60688196451292	57.523373800502	0	11.4990236665678	4.73686295380005	0	11.4990236665678	27.5308837881819	28.3411866154304	4.79453718407182	0	24.9498511434616	52.0386965208034	5.02263331374133	0	0	62.13	0	9.90106457891253	0	24.3054143562963	22.7564182616482	10.1844045186031	5.00891252395453	42.4645694792313	6.92373719969062	21.0313514236891	16.3378028440326	6.34613525381237	9.22771715427038	12.5855243982881	16.4602061541834	1.4713299711018	0.407589233224154	11.5890574064307	0.566168900143467	1.70738263965672	0	0.222222222222222	25	1	5	0	1	1	2	0	2	4	1	7	4	0	0	0	3	4.5364	100.0668	4.30998121921131
CHEMBL3787238	CC1=NN(C(=O)COc2ccc(Cl)cc2)C(c2ccccc2O)C1	12.5123154271997	-0.312483518098598	12.5123154271997	0.136400935374149	0.917803878913649	344.798	327.662	344.092770084	124	0	0.280644482550376	-0.507591132663974	0.507591132663974	0.280644482550376	1.29166666666667	2	2.70833333333333	35.4956915666069	10.0110606592772	2.32145335555935	-2.22432037507281	2.34968394939931	-2.31093522536302	6.30112110042457	-0.134748024784028	1.71968566635951	774.088270109999	17.1040835277556	13.1464678255166	13.902396771535	11.5417138956582	7.56767262504116	7.94563709805038	5.59491504478589	6.03135082525788	3.78965648963716	4.04163280497664	2.64333670599451	2.76932486366426	-2.53	359928.19293792	16.3320819550618	6.92689047775349	3.51496060600721	144.670178343338	9.84339034864076	11.4990236665678	6.60688196451292	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	29.8000410956173	37.2555725419987	22.718591431135	6.04184082914796	14.6379275327126	23.2198046223547	0	5.00891252395453	5.10140752573972	19.3863996517646	6.60688196451292	59.1170213531312	0	11.4990236665678	4.73686295380005	0	11.4990236665678	11.6009398902325	28.3411866154304	4.79453718407182	0	24.9498511434616	53.6323440734326	5.02263331374133	0	0	62.13	0	9.90106457891253	0	24.3054143562963	22.7564182616482	5.7116850027707	5.00891252395453	42.4645694792313	12.9901042681522	5.10140752573972	16.3378028440326	5.50327294343663	5.82362656894713	12.5123154271997	16.3538291845922	1.51485085167625	0.449656924498194	13.4743075575822	0.587557789032356	1.72502719747985	0	0.222222222222222	24	1	5	0	1	1	2	0	2	4	1	6	4	0	0	0	3	3.7739	92.3668	4.41128022039994
CHEMBL3786697	CC1=NN(C(=O)c2ccc(C)cc2)C(c2cc(Br)cc(Br)c2O)C1	12.8824624433107	-0.326293461829176	12.8824624433107	0.134079743008315	0.682526287738627	452.146	436.018	449.957851952	124	0	0.27405386343716	-0.50639766847273	0.50639766847273	0.27405386343716	1.20833333333333	1.875	2.54166666666667	79.9197637924701	10.0028464094141	2.33490384508277	-2.23311403552789	2.41095928181995	-2.26827412804679	9.10827051940607	0.070926631155361	2.00039015130258	831.657559374408	17.4303569413886	13.2543766884961	16.4263697667255	11.3630811007041	7.48765246031538	9.07364899943008	5.89638938060524	7.66640180857145	3.985682509031	5.04800852669109	2.75767549627151	4.01595698143398	-1.66	285443.312222453	17.1723942720525	6.68538567294938	3.25574660182691	156.988462098232	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	33.6261295265696	54.042886571177	27.7321291249231	10.5145603449804	9.90106457891253	43.4787525280209	0	5.00891252395453	5.10140752573972	26.3101368514552	0	62.0339959175255	0	5.74951183328391	0	0	5.74951183328391	31.8598877958987	21.7343046509174	0	6.92373719969062	40.8712913109274	50.4450489681742	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	22.0204441221524	15.7478560103001	5.00891252395453	18.1991012053848	32.0465756047661	36.9612953216384	0	1.4107647135479	6.7853158693459	12.8824624433107	16.2889822024616	3.19781699658233	-0.039672146636432	10.6828327162923	0.591324089821114	3.86683978194124	0	0.222222222222222	24	1	4	0	1	1	2	0	2	3	1	6	2	0	0	0	3	5.18872	101.3223	4.38499738547541
CHEMBL3786422	CC1=NN(C(=O)c2ccc(C)cc2)C(c2cc(Br)ccc2O)C1	12.8092534722222	-0.290460128495843	12.8092534722222	0.160902305366591	0.847067355055516	373.25	356.114	372.047339884	118	0	0.27405385793999	-0.507589754141687	0.507589754141687	0.27405385793999	1.21739130434783	1.91304347826087	2.60869565217391	79.9187311706355	10.0032501445596	2.32835019422383	-2.22832492596109	2.3737107788636	-2.26763571397568	9.1030038861755	0.070934823239293	1.96884453650462	784.108636762207	16.5601134533856	12.9537624846765	14.5397590237912	10.9523974981812	7.3820035571441	8.17500182670145	5.77408112926945	6.68975665806114	3.91760015796862	4.41085179668566	2.71005251331389	3.08884471093197	-2.14	196249.826814446	15.7441906572702	6.16153207205655	3.14791947762783	143.120914492591	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	33.6261295265696	44.1793097416893	27.7321291249231	6.04184082914796	9.90106457891253	27.5488086300716	0	5.00891252395453	5.10140752573972	26.3101368514552	0	63.6276434701547	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	21.7343046509174	0	6.92373719969062	40.8712913109274	52.0386965208034	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	17.54772460632	15.7478560103001	5.00891252395453	24.2654682738464	32.0465756047661	21.0313514236891	0	0.858877727144322	3.41639636059888	12.8092534722222	16.041958865349	3.25708207411242	0.010214474678761	12.3692947239349	0.612712978710003	3.8742093232495	0	0.222222222222222	23	1	4	0	1	1	2	0	2	3	1	5	2	0	0	0	3	4.42622	93.6223	4.38552463390961
CHEMBL1770487	CC1=NN(C(=O)c2ccc(C)cc2)C(c2ccccc2O)C1	12.7360445011338	-0.25462679516251	12.7360445011338	0.148052721088435	0.918549434396876	294.354	276.21	294.136827816	112	0	0.274053852782983	-0.507591130989987	0.507591130989987	0.274053852782983	1.13636363636364	1.81818181818182	2.5	16.2557269760002	10.0035995216751	2.32475215211369	-2.2251590911654	2.357556011105	-2.2670862184253	5.97140827178545	0.070939811972312	1.94740369223534	735.007305232817	15.6898699653825	12.6531482808569	12.6531482808569	10.5585506480638	7.28233771811652	7.28233771811652	5.62975918452914	5.62975918452914	3.86477735710037	3.86477735710037	2.68708731725028	2.68708731725028	-2.62	137154.618547208	14.3228480670936	5.63818306488729	2.59630471602243	129.25336688695	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	35.895286834005	32.0465756047661	23.2594096090907	6.04184082914796	9.90106457891253	11.6188647321222	0	5.00891252395453	5.10140752573972	26.3101368514552	0	65.2212910227839	0	5.74951183328391	0	0	5.74951183328391	0	21.7343046509174	0	6.92373719969062	40.8712913109274	53.6323440734326	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	11.984273114623	16.8385879861647	5.00891252395453	12.1327341369232	50.2456768101509	5.10140752573972	0	0	0	12.7360445011338	15.9314864541623	3.31634715164252	0.045564058956917	14.2882104352811	0.634101867598891	3.88157886455776	0	0.222222222222222	22	1	4	0	1	1	2	0	2	3	1	4	2	0	0	0	3	3.66372	85.9223	4.16449659198014
CHEMBL3785625	CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1	12.7360445011338	-0.516644449459204	12.7360445011338	0.078789270210175	0.691676950717678	325.324	310.204	325.10625596	122	0	0.274062042824167	-0.507591130989987	0.507591130989987	0.274062042824167	1.25	1.91666666666667	2.54166666666667	16.6282597311605	10.0044248140464	2.32723917719094	-2.2241403636928	2.35895166278489	-2.267142297848	5.97278782627204	-0.384441029841581	1.91802501424083	829.984228601277	17.2672202345721	12.9168584572846	12.9168584572846	11.4692342505868	7.37109288753661	7.37109288753661	5.56771759017172	5.56771759017172	3.89133373294491	3.89133373294491	2.71667237372365	2.71667237372365	-3.22	338752.068426077	15.6671744155841	6.11361622114466	2.83274527957804	137.541400495053	5.10652739484071	5.74951183328391	0	0	11.5945660040351	0	14.9088554528374	5.00891252395453	5.10140752573972	0	18.1991012053848	25.1228384050754	35.3921437460139	10.9651518779656	14.8243756277302	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	0	69.7721577998525	0	5.74951183328391	0	5.68738627468356	5.74951183328391	0	26.6576156997351	0	10.1143182687656	35.3078398192304	53.6323440734326	0	0	0	96.04	10.9651518779656	20.0153828476781	0	17.344077837319	17.54772460632	5.7116850027707	29.274380797801	24.2654682738464	6.92373719969062	5.10140752573972	0	0	0	22.9358140110738	26.3789960925739	1.6215323368277	-0.260277285845467	11.8175876251867	0.524101867598891	1.81557868591779	0	0.176470588235294	24	1	7	0	1	1	2	0	2	5	1	7	3	0	0	0	3	3.2635	87.8397	4.43711261870612
CHEMBL1770492	CC1=NN(C(=O)c2ccccc2)C(c2cccc(C)c2O)C1	12.7096721466364	-0.256846182917612	12.7096721466364	0.149670256991685	0.918549434396876	294.354	276.21	294.136827816	112	0	0.274053519473799	-0.507311141505545	0.507311141505545	0.274053519473799	1.13636363636364	1.86363636363636	2.59090909090909	16.256386472486	9.98275297630179	2.32841144157568	-2.23058542708929	2.37231034004665	-2.26760170462716	5.97088373614478	0.070929633600142	1.98463289279176	738.007305232817	15.6898699653825	12.6531482808569	12.6531482808569	10.5753874004694	7.28832078226023	7.28832078226023	5.58368818339549	5.58368818339549	3.91921234121938	3.91921234121938	2.75291927595124	2.75291927595124	-2.62	143082.62561556	14.3228480670936	5.63818306488729	2.47798385014032	129.25336688695	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	36.3982024107697	31.5436600280015	23.2594096090907	6.04184082914796	9.90106457891253	11.6188647321222	0	5.00891252395453	5.10140752573972	26.3101368514552	0	65.2212910227839	0	5.74951183328391	0	0	5.74951183328391	0	21.7343046509174	0	6.92373719969062	40.8712913109274	53.6323440734326	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	11.984273114623	16.8385879861647	5.00891252395453	12.1327341369232	50.2456768101509	5.10140752573972	0	0	0	12.7096721466364	16.1934460821366	3.02067071890485	0.089460926345848	14.4326219608214	0.634510818216175	3.75295068027211	0	0.222222222222222	22	1	4	0	1	1	2	0	2	3	1	4	2	0	0	0	3	3.66372	85.9223	3.81166222095925
CHEMBL1770486	CC1=NN(C(=O)c2ccccc2)C(c2ccccc2O)C1	12.624744425548	-0.251012849584278	12.624744425548	0.152126795162509	0.916722990950948	280.327	264.199	280.121177752	106	0	0.274053518063983	-0.507591130989987	0.507591130989987	0.274053518063983	1.14285714285714	1.80952380952381	2.52380952380952	16.2557259018344	10.0049297654791	2.32404412735851	-2.22412771987859	2.35686788762189	-2.26651840464396	5.97062959336088	0.070940060054399	1.96052397923286	694.946112935147	14.8196264773794	11.7304985500465	11.7304985500465	10.1647037979465	6.87165411559356	6.87165411559356	5.12975918452914	5.12975918452914	3.58699957932259	3.58699957932259	2.57167896896197	2.57167896896197	-2.62	97003.057809336	13.3670844532874	5.40224136580782	2.52133071138695	122.888424772553	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	36.3982024107697	25.1228384050754	23.2594096090907	6.04184082914796	9.90106457891253	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	0	65.7242065995485	0	5.74951183328391	0	0	5.74951183328391	0	21.7343046509174	0	0	35.3078398192304	59.6987111418942	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	11.984273114623	11.2751364944677	5.00891252395453	24.2654682738464	37.2555725419987	5.10140752573972	0	0	0	12.624744425548	15.8634082892416	2.20026502267574	0.040708091878727	15.9083663758713	0.635066373771731	1.89410808767952	0	0.176470588235294	21	1	4	0	1	1	2	0	2	3	1	4	2	0	0	0	3	3.3553	81.1853	4.51018209169855
CHEMBL1770488	CC1=NN(C(=O)c2ccccc2C)C(c2ccccc2O)C1	12.8455777588813	-0.256198034769464	12.8455777588813	0.135923091458806	0.918549434396876	294.354	276.21	294.136827816	112	0	0.274323223399131	-0.507591130989976	0.507591130989976	0.274323223399131	1.13636363636364	1.81818181818182	2.54545454545455	16.255727652097	9.99851830623467	2.32944449843263	-2.23059004914851	2.36006477768058	-2.27311042632816	5.9814622187521	0.070864674379486	1.9905470226697	752.257305232817	15.6898699653825	12.6531482808569	12.6531482808569	10.5753874004694	7.28832078226023	7.28832078226023	5.57865513002482	5.57865513002482	3.94173551097085	3.94173551097085	2.79494632169793	2.79494632169793	-2.62	138779.345971076	14.3228480670936	5.63818306488729	2.47798385014032	129.25336688695	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	36.3982024107697	31.5436600280015	23.2594096090907	6.04184082914796	9.90106457891253	11.6188647321222	0	5.00891252395453	5.10140752573972	26.3101368514552	0	65.2212910227839	0	5.74951183328391	0	0	5.74951183328391	0	21.7343046509174	0	6.92373719969062	40.8712913109274	53.6323440734326	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	11.984273114623	16.8385879861647	5.00891252395453	12.1327341369232	50.2456768101509	5.10140752573972	0	0	0	12.8455777588813	15.9799437830688	3.17118428235492	0.058506183337533	14.3315093799866	0.634121551398337	3.81249039430587	0	0.222222222222222	22	1	4	0	1	1	2	0	2	3	1	4	2	0	0	0	3	3.66372	85.9223	3.97338503206533
CHEMBL1770491	CC1=NN(C(=O)c2ccccc2Cl)C(c2ccccc2O)C1	12.7611333144369	-0.314840010078106	12.7611333144369	0.161443163685227	0.910243921516318	314.772	299.652	314.0822054	112	0	0.27556830407729	-0.507591130989932	0.507591130989932	0.27556830407729	1.22727272727273	1.90909090909091	2.63636363636364	35.4956916966631	10.0046910505812	2.33196341720193	-2.22785806387492	2.36399679420224	-2.26975955488564	6.33396052470584	0.070957990947245	1.9905470226697	757.829086957523	15.6898699653825	12.0311127538661	12.7870416998846	10.5753874004694	6.97730301876485	7.35526749177407	5.24358005880031	5.65078018554091	3.6705253875268	4.00011360856685	2.61673867065776	2.83330559646491	-2.33	138779.345971076	14.6007502796595	5.81194224881253	2.57478734145368	133.191690999435	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	41.9327752325406	25.1228384050754	17.6959581173937	16.6279256345863	9.90106457891253	23.2198046223547	0	5.00891252395453	5.10140752573972	19.3863996517646	0	64.6804728448282	0	5.74951183328391	0	0	5.74951183328391	11.6009398902325	21.7343046509174	0	0	35.3078398192304	53.6323440734326	5.02263331374133	0	0	52.9	0	9.90106457891253	0	17.6985323917834	22.5703579200613	5.7116850027707	5.00891252395453	42.4645694792313	12.9901042681522	5.10140752573972	11.6009398902325	0	6.11356533971613	12.7611333144369	16.202726372442	1.9307386936256	-0.106424372218023	13.5837427476134	0.59103765117158	1.86792469765684	0	0.176470588235294	22	1	4	0	1	1	2	0	2	3	1	5	2	0	0	0	3	4.0087	86.1953	4.22307261383939
CHEMBL1770495	CC1=NN(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1	12.8508785273369	-3.7307978106366	12.8508785273369	0.030526759282865	0.602605929652426	389.433	370.281	389.104541708	142	0	0.268941818792931	-0.507590678889529	0.507590678889529	0.268941818792931	1.22222222222222	1.88888888888889	2.51851851851852	32.2334008871693	10.024205440293	2.35508607296386	-2.23671550509269	2.36960019620496	-2.29858072736895	7.88599470556679	-0.384447120905677	1.77906668930719	986.311617394676	19.6040835277556	14.6475686005854	15.4640651815132	12.7756941303824	8.35149798891118	9.96066329643758	6.37613608093542	8.32233076928884	4.40126236927429	6.02743132444233	3.01568018603756	4.53600706197221	-2.94	1183921.79695556	18.8393279456052	7.35539230807751	4.08126078350406	156.505596401821	5.10652739484071	5.74951183328391	0	0	15.7106774280911	0	10.1143182687656	8.41779698432894	9.51562631014001	0	30.331835342308	24.9743773827752	29.8286922543169	16.7180054847124	18.4476354279873	21.4223624308619	0	4.41421878440029	5.10140752573972	25.8072212746906	5.75285360674679	69.7721577998525	0	5.74951183328391	0	5.68738627468356	5.74951183328391	0	34.3263928219051	16.4441127763336	10.1143182687656	30.5133026351586	53.6323440734326	0	0	0	113.11	20.9884430313732	23.6386426479352	0	23.6105733376403	23.2594096090907	4.41421878440029	18.1991012053848	37.2555725419987	0	5.10140752573972	0	26.7739561287478	0	10.1994434453833	24.962501885086	1.82254477881323	-0.158276386975638	11.8468409416063	0.618275884619229	1.74884446668975	-3.7307978106366	0.277777777777778	27	1	8	0	1	1	2	0	2	6	1	9	6	0	0	0	3	2.9956	101	4.41150419899279
CHEMBL3787401	CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(c2cc(Br)cc(Br)c2O)C1	13.0699624433107	-3.82404525699169	13.0699624433107	0.015931594860167	0.67931596620619	488.201	472.073	485.924837572	132	0	0.279085331095801	-0.506397212482316	0.506397212482316	0.279085331095801	1.16	1.8	2.44	79.9197638395567	10.0232966286666	2.37418665337345	-2.24363495369328	2.42649687616403	-2.27114262412161	9.10827500209337	0.357320618175385	2.09457078577791	956.603407525993	18.353006672199	13.5708732694238	17.559362928581	11.6964144340374	7.52995318173379	10.5560130496491	5.97128975038375	9.53695720566075	4.00641885727356	6.76528404390874	2.74500970106849	5.46930644086059	-1.38	387473.243077092	18.4122491759402	6.73558060025569	3.47350745236928	163.222773776207	5.10652739484071	5.74951183328391	0	0	10.0232911534076	0	0	0	17.933423294469	0	33.6261295265696	54.042886571177	22.1686776332261	15.4100438204982	13.5243243791696	47.594863952077	0	4.41421878440029	5.10140752573972	31.205620326973	0	56.4705444258285	0	5.74951183328391	0	0	5.74951183328391	31.8598877958987	23.6502281663406	10.0232911534076	6.92373719969062	30.5133026351586	55.340532443692	0	0	0	69.97	16.0651319825555	13.5243243791696	0	10.6449953088017	22.1686776332261	14.4503897919297	0	43.3219396104603	6.92373719969062	36.9612953216384	0	28.4728173401541	6.68311561424386	0.176020644368859	14.6565370021593	2.16563894480606	0.015931594860167	9.47570828318574	0.418199089821114	3.67674341005916	-3.82404525699169	0.235294117647059	25	1	5	0	1	1	2	0	2	4	1	8	3	0	0	0	3	4.73722	104.1776	4.29073003902417
CHEMBL3785552	CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(c2cc(Br)ccc2O)C1	12.9967534722222	-3.79588955026455	12.9967534722222	0.052968631897204	0.834093845427422	409.305	392.169	408.014325504	126	0	0.27908532556307	-0.507589300118118	0.507589300118118	0.27908532556307	1.16666666666667	1.83333333333333	2.5	79.9187311941795	10.0237837685023	2.36946530833015	-2.23962583457819	2.39642152192628	-2.27053529868735	9.10300612517502	0.357976776469861	2.06772656351044	907.93294034286	17.4827631841959	13.2702590656042	15.6727521856467	11.2857308315145	7.42430427856251	9.6573658769205	5.84898149904797	8.56031205515044	3.93833650621119	6.12812731390331	2.69738671811087	4.54219417035858	-1.86	266403.398311149	16.9790368528241	6.21641667311884	3.0554348568268	149.355226170566	5.10652739484071	5.74951183328391	0	0	10.0232911534076	0	0	0	17.933423294469	0	33.6261295265696	44.1793097416893	22.1686776332261	10.9373243046657	13.5243243791696	31.6649200541276	0	4.41421878440029	5.10140752573972	31.205620326973	0	58.0641919784577	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	23.6502281663406	10.0232911534076	6.92373719969062	30.5133026351586	56.9341799963212	0	0	0	69.97	16.0651319825555	13.5243243791696	0	10.6449953088017	17.6959581173937	14.4503897919297	0	49.3883066789219	6.92373719969062	21.0313514236891	0	27.8700226156553	3.36529623304786	0.186145006613757	14.4020136650467	2.21477966009126	0.052968631897204	11.0809628078351	0.439587978710003	3.68411295136742	-3.79588955026455	0.235294117647059	24	1	5	0	1	1	2	0	2	4	1	7	3	0	0	0	3	3.97472	96.4776	4.47873112440162
CHEMBL1770494	CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2O)C1	12.9235445011338	-3.76773384353741	12.9235445011338	0.075468631897204	0.939208210163338	330.409	312.265	330.103813436	120	0	0.279085320372694	-0.507590677064637	0.507590677064637	0.279085320372694	1.08695652173913	1.73913043478261	2.39130434782609	32.2334442989471	10.0242051425742	2.36681164535495	-2.2369723711472	2.38385860558313	-2.27001161574732	7.88725144851969	0.358121515398174	2.05129859735199	857.662147575996	16.6125196961929	12.9696448617846	13.7861414427124	10.8918839813971	7.32463843953493	8.76470176833558	5.70465955430765	7.50031458161844	3.88551370534293	5.58205287431802	2.67442152204727	4.14043677667689	-2.34	186156.441516462	15.5516879399917	5.69835728096763	2.81627748425514	135.487678564924	5.10652739484071	5.74951183328391	0	0	10.0232911534076	0	0	0	17.933423294469	0	35.895286834005	32.0465756047661	17.6959581173937	10.9373243046657	13.5243243791696	15.7349761561783	0	4.41421878440029	5.10140752573972	31.205620326973	0	59.6578395310869	0	5.74951183328391	0	0	5.74951183328391	0	23.6502281663406	10.0232911534076	6.92373719969062	30.5133026351586	58.5278275489504	0	0	0	69.97	16.0651319825555	13.5243243791696	0	10.6449953088017	17.6959581173937	9.97767027609728	0	55.4546737473835	6.92373719969062	5.10140752573972	0	26.9602371504157	0	0.196269368858655	14.28404125386	2.26392037537646	0.075468631897204	12.9186710361882	0.460976867598892	3.69148249267567	-3.76773384353741	0.235294117647059	23	1	5	0	1	1	2	0	2	4	1	6	3	0	0	0	3	3.21222	88.7776	4.06818629604086
CHEMBL3785237	CC1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2cc(Br)cc(Br)c2O)C1	13.0699624433107	-4.07234457671958	13.0699624433107	0.072222675112285	0.477452106328392	519.171	506.067	516.894265716	142	0	0.279093601689009	-0.506397212482316	0.506397212482316	0.279093601689009	1.25925925925926	1.88888888888889	2.48148148148148	79.919763906745	10.0232978520763	2.37662998609232	-2.24263059452752	2.42757463298148	-2.27119193092924	9.10827633447128	-0.384471135159938	2.06249791203039	1054.47058332213	19.9303569413886	13.8345834458515	17.8230731050087	12.6070980365604	7.61870835115388	10.6447682190692	5.90924815602634	9.47491561130333	4.03297523311811	6.79184041975329	2.77459475754185	5.49889149733395	-1.98	958222.298426753	19.7725472536997	7.20894223439304	3.71126036361013	171.51080738431	5.10652739484071	5.74951183328391	0	0	15.7106774280911	0	10.1143182687656	0	17.933423294469	0	15.9299438979493	47.1191493714864	34.3014117701493	20.3333548693158	18.4476354279873	53.2822502267606	0	4.41421878440029	5.10140752573972	24.2818831272824	0	61.0214112028971	0	5.74951183328391	0	5.68738627468356	5.74951183328391	31.8598877958987	28.5735392151583	10.0232911534076	10.1143182687656	24.9498511434616	55.340532443692	0	0	0	113.11	20.9884430313732	23.6386426479352	0	16.3323815834852	26.6413971490585	16.5469529213235	12.1327341369232	19.0564713366138	0	36.9612953216384	0	28.168419192006	6.58252389826753	10.0636109602928	25.3305282506377	0.767120426287545	-0.072222675112285	7.14397436198018	0.308199089821114	1.69685773920577	-4.07234457671958	0.1875	27	1	8	0	1	1	2	0	2	6	1	11	4	0	0	0	3	4.337	106.095	4.30076949711659
CHEMBL3787080	CC1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2cc(Cl)ccc2O)C1	12.9754861111111	-4.07196664777022	12.9754861111111	0.089630082519693	0.628572554377952	395.824	381.712	395.034269228	136	0	0.279093597842011	-0.507588853788145	0.507588853788145	0.279093597842011	1.26923076923077	1.92307692307692	2.53846153846154	35.4956920876738	10.0230262830867	2.37224589084857	-2.23819195420655	2.39764443895433	-2.27052166835385	7.88726413780938	-0.384471129630604	2.03678242433365	1005.04532624262	19.0601134533856	13.5339692420319	15.1063947689781	12.1964144340374	7.5130594479826	9.33108724979246	5.78693990469055	8.01903071247332	3.96489288205573	5.89652915381855	2.72697177458424	4.3735296594426	-2.65	659068.48439707	18.1503921431322	6.57936246405616	3.22621521078554	154.078978399909	5.10652739484071	5.74951183328391	0	0	15.7106774280911	0	10.1143182687656	0	17.933423294469	0	11.6009398902325	37.2555725419987	34.8513255680583	15.8606353534834	18.4476354279873	33.0233023210944	0	4.41421878440029	5.10140752573972	24.2818831272824	0	63.1649725534352	0	5.74951183328391	0	5.68738627468356	5.74951183328391	11.6009398902325	28.5735392151583	10.0232911534076	10.1143182687656	24.9498511434616	52.4614604804888	5.02263331374133	0	0	113.11	20.9884430313732	23.6386426479352	0	16.3323815834852	22.718591431135	28.6796870582467	18.1991012053848	6.92373719969062	0	5.10140752573972	11.6009398902325	26.8625617283951	5.97735362166248	10.0099526576205	25.3314175092738	0.692165067192575	-0.089630082519693	8.17697151351569	0.291779336734694	1.68050640700623	-4.07196664777022	0.1875	26	1	8	0	1	1	2	0	2	6	1	10	4	0	0	0	3	3.4654	95.705	4.35457773065091
CHEMBL1770493	CC1=NN(S(=O)(=O)c2ccccc2)C(c2ccccc2O)C1	12.812244425548	-3.75097458427815	12.812244425548	0.074686738893089	0.94625434564079	316.382	300.254	316.088163372	114	0	0.279084982367233	-0.507590677064637	0.507590677064637	0.279084982367233	1.09090909090909	1.72727272727273	2.40909090909091	32.233444219155	10.0242071676275	2.36602825886969	-2.23586814879321	2.38284637946266	-2.26950108298189	7.88724522948221	0.35812489640805	2.06358456348066	816.294379997409	15.7422762081898	12.0469951309743	12.863491711902	10.4980371312798	6.91395483701198	8.35401816581262	5.20465955430765	7.00031458161844	3.60773592756516	5.30427509654024	2.55664750061521	4.04371483202056	-2.34	132186.20263437	14.591162283899	5.45582808493979	2.45755505547312	129.122736450528	5.10652739484071	5.74951183328391	0	0	10.0232911534076	0	0	0	17.933423294469	0	36.3982024107697	25.1228384050754	17.6959581173937	10.9373243046657	13.5243243791696	15.7349761561783	0	4.41421878440029	5.10140752573972	24.2818831272824	0	60.1607551078515	0	5.74951183328391	0	0	5.74951183328391	0	23.6502281663406	10.0232911534076	0	24.9498511434616	64.594194617412	0	0	0	69.97	16.0651319825555	13.5243243791696	0	10.6449953088017	17.6959581173937	4.41421878440029	0	61.5210408158451	0	5.10140752573972	0	26.7283777399849	0	0.188769368858655	14.2252223481985	1.27348639455782	0.074686738893089	14.4299380878895	0.461941373771731	1.78521919879063	-3.75097458427815	0.1875	22	1	5	0	1	1	2	0	2	4	1	6	3	0	0	0	3	2.9038	84.0406000000001	4.2958494831602
CHEMBL3828698	CC1CCCC(C)N1C(=O)COc1ccc2c(=O)c3ccc(OCC(=O)N4C(C)CCCC4C)cc3oc2c1	13.1369841148916	-0.163485727369204	13.1369841148916	0.042185615020134	0.399816919455198	534.653	496.349	534.272986936	208	0	0.260483604165031	-0.48363445756567	0.48363445756567	0.260483604165031	0.717948717948718	1.1025641025641	1.48717948717949	16.4870002128473	9.97405092089878	2.29836121186522	-2.38493990962271	2.27411147760881	-2.48824696750788	5.90598035845832	-0.139824288903575	1.30895763057327	1308.85683076538	27.6810693180157	23.2742738751717	23.2742738751717	18.7232544460102	14.1117972035274	14.1117972035274	11.1843779985264	11.1843779985264	8.30297198065161	8.30297198065161	6.25748326017761	6.25748326017761	-3.55	536914596.011744	27.033400399344	11.2826843807192	5.60488274663841	228.388168858609	23.6906963063544	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	0	90.485346810165	36.3000974535151	10.7724484289296	23.4799512127971	33.7528481709171	0	9.79981946170096	0	90.3872418529104	13.2137639290258	46.621529986742	0	11.4990236665678	14.9025162995006	0	11.4990236665678	0	58.9953061660216	9.58907436814364	0	66.2198785363186	45.6098905318948	0	21.9384887122141	0	89.29	0	14.3836115522155	0	54.6242770962212	33.4375123787819	38.5249297375561	0	36.3982024107697	9.79981946170096	27.6949487987625	13.8908768446534	17.7145328085281	0	42.6748813027283	0.854391353536861	0.561237057061373	0.829402884972055	10.7782567309453	6.26160698517271	8.15902421038857	0	0.516129032258065	39	0	8	0	2	2	2	1	3	6	0	8	6	0	2	2	5	5.2828	150.222	5.17522353752445
CHEMBL3785753	CC1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.3926214185679	-0.422950558373538	13.3926214185679	0.034462973460989	0.578728916571509	429.52	402.304	429.205241724	164	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.09375	1.875	2.6875	16.3926863682595	9.9827792024901	2.35110572424449	-2.33708835276452	2.32768661961305	-2.44166329601091	6.04131230362645	-0.134673524094327	1.49326501109307	1217.71913517947	22.0787750224437	18.2372295752863	18.2372295752863	15.597356788324	11.3175763947566	11.3175763947566	8.71624501205544	8.71624501205544	6.58148392848027	6.58148392848027	4.73961778311708	4.73961778311708	-3.25	34954039.5147545	20.6414981644426	8.70891011759546	3.98084907910056	186.685849679199	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	54.9517581706189	44.0063224800754	17.8488866665388	23.8617337295282	9.21168812112517	22.5881090882292	0	9.90882225480501	5.10140752573972	44.6907053496906	13.0895128118252	82.2106971711599	0	0	5.62558631907799	0	0	0	40.6590406279003	4.79453718407182	0	49.7757675039366	74.976766331481	0	10.969244356107	0	66.12	5.62558631907799	9.58907436814364	0	11.9490205584995	35.8655754940965	30.3360753579264	6.42082162292601	11.0752795924161	54.5973036161545	16.9250544562808	4.41715093705335	5.52937012557548	0	28.3750549892694	7.11265715545478	2.15354472738245	-0.034462973460989	19.3217978700251	3.92172102225556	3.45365041683151	0	0.346153846153846	32	0	6	0	2	2	2	1	3	5	0	6	4	0	1	1	5	4.3451	124.553	4.43973460213728
CHEMBL3785730	CC1CCCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)C1	13.3537363089685	-0.422762992478901	13.3537363089685	0.034138899386915	0.583177773660799	429.52	402.304	429.205241724	164	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.125	1.90625	2.71875	16.392685825608	9.98136178700191	2.34766134213186	-2.31588789539545	2.32651262812674	-2.42043856545831	6.04128476673837	-0.13421370641204	1.47992819747442	1217.71913517947	22.0787750224437	18.2372295752863	18.2372295752863	15.5805200359184	11.2838535614902	11.2838535614902	8.88348138060352	8.88348138060352	6.40256463196945	6.40256463196945	4.79498105286052	4.79498105286052	-3.25	33478076.1517934	20.6414981644426	8.70891011759546	4.10286038543278	186.685849679199	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	55.4546737473835	43.0004913265462	18.3518022433034	23.8617337295282	9.21168812112517	22.5881090882292	0	9.90882225480501	11.0193135719011	32.2280428976166	19.6342692177377	82.2106971711599	0	0	5.62558631907799	0	0	0	41.1619562046649	4.79453718407182	5.91790604616139	43.3549458810106	74.976766331481	0	10.969244356107	0	66.12	5.62558631907799	9.58907436814364	0	11.9490205584995	35.7416407111099	30.460010140913	6.42082162292601	11.0752795924161	54.5973036161545	16.9250544562808	4.41715093705335	5.52710084182893	0	28.3061323834962	7.1047594359905	2.15468188418606	0.564327238804463	18.9302636234835	2.80511581037763	4.44095211516606	0	0.346153846153846	32	0	6	0	2	2	2	1	3	5	0	6	4	0	1	1	5	4.2026	124.505	4.54821356447571
CHEMBL2385525	CC1CCN(C(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)CC1	13.4925000349934	0.010012527644803	13.4925000349934	0.010012527644803	0.47965188791306	445.415	423.239	444.082989684	150	0	0.256994653374507	-0.389892808570242	0.389892808570242	0.256994653374507	0.96551724137931	1.48275862068966	2.03448275862069	35.4967852981542	9.95064634232536	2.29107843290538	-2.30273623411468	2.45498466981659	-2.37759110356113	7.1998558830852	0.069930373598208	1.84737091905077	1020.28144159488	20.543241116511	16.1215689390886	18.4499234120532	13.9355607457755	9.67165563329268	11.2440811602389	7.53394574600806	9.45901614827527	5.45949837210822	7.03143890169222	3.72738071983134	5.06661376545731	-2.01	4839708.21253814	20.2704090193008	8.38746783675081	4.15632071339556	184.602497370307	10.6335772080127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	54.3910852540021	54.1519205492539	33.5753781247061	10.5645334683849	4.79453718407182	45.4469273644391	0	4.89990973085048	5.91790604616139	19.7653804455426	18.8231802889873	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	23.8966022720271	0	5.91790604616139	30.1233691213115	48.5309365476929	10.0452666274827	21.5675016687923	0	46.33	0	4.79453718407182	0	5.90717972935151	26.5277061420289	47.4986577264695	11.3367858779347	0	53.4308462785434	6.92373719969062	28.9355472576272	0	13.6272479780549	16.3942943926542	1.87173004867671	9.81501366493099	0.662082485557424	15.1970954714233	2.04782072815352	3.77360411943787	0	0.260869565217391	29	2	3	0	1	1	2	1	3	3	1	6	3	0	1	1	4	6.84320000000001	123.9249	5.24033215531037
CHEMBL2385332	CC1CN(C(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)CCN1	13.503607366815	-0.030311546429271	13.503607366815	0.030311546429271	0.566177235631478	446.403	425.235	445.078238652	150	0	0.257094156835515	-0.389892808522144	0.389892808522144	0.257094156835515	1.06896551724138	1.6551724137931	2.24137931034483	35.4967853085414	9.96787071451529	2.29320921286088	-2.31817479240952	2.45322565132736	-2.50962652532061	7.1998572107747	0.071114960038507	1.86773843084244	1031.46098347201	20.543241116511	15.914462157902	18.2428166308667	13.9355607457755	9.4056358680169	10.9780613949631	7.16556286490352	9.09063326717073	5.04463413606958	6.61657466565359	3.63248377288844	4.97171681851441	-2.05	4770602.26765818	20.2320477088971	8.3629731660629	4.14161784111169	183.787417439518	15.950365812019	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	42.3161084569311	46.1619753597666	10.5645334683849	4.79453718407182	45.4469273644391	0	10.2166983348568	0	12.9655780288386	25.3679366948999	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	36.4831995070877	0	0	17.2817258754594	48.5309365476929	10.0452666274827	21.5675016687923	0	58.36	0	4.79453718407182	0	11.9490205584995	33.6993129076927	28.1122580747049	11.3367858779347	0	53.4308462785434	12.240525803697	28.9355472576272	0	13.6032927501717	16.3350826632093	5.20753487269787	9.72927100830044	-0.030311546429271	15.3712195933198	0	4.1727995476191	0	0.227272727272727	29	3	4	0	1	1	2	1	3	4	2	7	3	0	1	1	4	5.40500000000001	122.9916	5.14206473528057
CHEMBL4560940	CC1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)CC(C)N1	13.2438226069203	-0.147795413512335	13.2438226069203	0.127360518536565	0.48001816510944	459.558	430.326	459.249506548	176	0	0.297572913054048	-0.368429484238834	0.368429484238834	0.297572913054048	1.02941176470588	1.76470588235294	2.5	16.1415150320404	10.1129952041494	2.24225975821202	-2.37301119008687	2.30652965333471	-2.53875329084593	5.74979591153207	0.406802635289651	1.32977362553538	1377.60585727561	23.233475560823	19.4775365687895	19.4775365687895	16.5636832835128	12.0569227250691	12.0569227250691	9.58605966591457	9.58605966591457	6.9315537315176	6.9315537315176	5.45848384039324	5.45848384039324	-3.53	120835688.214441	21.0334420348633	8.35477391141903	3.67386002546762	196.588768301009	15.5334869388631	11.8440207923808	5.64717722076773	11.5955165017542	5.55926689505201	0	13.762331438125	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	50.9545859190797	42.5898078486362	6.19684357161308	0	34.1341669895053	0	34.449903516556	0	57.6562833785292	23.306211146682	47.1434359993479	0	0	21.0927538339151	17.3231118303536	0	0	54.3063093826707	0	0	45.5726017202333	41.5841691042959	0	16.8110551591517	0	105.27	0	4.79453718407182	0	11.6011077242	29.3263753808179	49.976886295829	5.68738627468356	21.4919579004308	12.1327341369232	56.6950376127169	4.98397852094721	3.47835940845126	0	24.9655487768846	14.8789887311698	3.61797036292544	0.461331832115562	9.40240835154956	7.45412198238136	6.40793722118908	0	0.458333333333333	34	2	10	1	1	2	1	3	4	10	2	10	4	1	1	2	6	2.8795	131.8454	5.48678239993206
CHEMBL4570958	CC1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC(C)N1	13.2038226069203	-0.210295413512335	13.2038226069203	0.099582740758787	0.472686907690205	460.546	432.322	460.244755516	176	0	0.299140007091933	-0.368429484238834	0.368429484238834	0.299140007091933	1.02941176470588	1.76470588235294	2.5	16.1418530234293	10.1129959614556	2.24669070918069	-2.3730099532259	2.30530885900338	-2.53875329190569	5.74463293005587	0.40680262848991	1.32977362553538	1378.91307636772	23.233475560823	19.3473998950998	19.3473998950998	16.5636832835128	11.9405249455748	11.9405249455748	9.47580610669155	9.47580610669155	6.82195926688769	6.82195926688769	5.36355671640926	5.36355671640926	-3.6	120835688.214441	20.9682275208273	8.31575137819299	3.6528576519284	195.745323418765	15.5334869388631	5.51670071761626	5.64717722076773	11.5955165017542	5.55926689505201	0	9.36163683186318	4.98397852094721	9.49937641456283	5.09868180830104	12.841643245852	61.3813561103894	42.5898078486362	6.19684357161308	0	34.1341669895053	0	39.8926951869185	0	57.6562833785292	23.306211146682	40.8161159245834	0	0	21.0927538339151	17.3231118303536	0	0	59.7491010530332	0	0	45.5726017202333	35.2568490295313	0	16.8110551591517	0	118.16	0	4.79453718407182	0	17.2482849449677	29.1958988776664	44.4601855782127	10.2027841682992	10.7639432194044	12.1327341369232	62.0231259957256	4.98397852094721	3.18835940845126	0	24.8386043324401	18.479482692745	3.2468586778933	0.433554054337785	9.31973513411444	5.77285835391119	6.38721401277356	0	0.478260869565217	34	2	11	1	1	2	1	3	4	11	2	11	4	1	1	2	6	2.2745	129.6404	6
CHEMBL4099511	CC=C(/C(C)=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1	9.99552443026781	0.10542964040529	9.99552443026781	0.10542964040529	0.700228471767495	370.445	344.237	370.178023932	144	0	0.20279903041885	-0.504240214034798	0.504240214034798	0.20279903041885	0.851851851851852	1.44444444444444	1.88888888888889	16.5302875080346	9.95841608616712	2.15409403883485	-2.15994175486105	2.40957296843547	-1.97265203925954	5.85179226851217	0.32401414953858	2.48241069278502	839.99712571879	19.9743270157587	16.6216586416828	16.6216586416828	12.9806254679366	8.50920662359906	8.50920662359906	5.87500182240531	5.87500182240531	4.27532833724836	4.27532833724836	2.98314159851108	2.98314159851108	-3.08	910512.185561027	20.2345861298692	9.03123707403865	4.36821851109668	160.007127075382	24.0539792100409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	18.2184072821294	60.3860547167602	0	28.4391901651101	24.0539792100409	11.6491246369032	0	0	0	13.8474743993812	28.4391901651101	53.1078629626052	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	33.5457175599508	0	0	24.9743773827752	41.9809599792112	0	11.6491246369032	0	57.15	0	5.10652739484071	0	5.74951183328391	22.9980473331356	22.2731120435325	7.10979754127753	33.4621267607558	44.1986158184339	0	18.9474518152002	21.3974524136629	0	0	9.99552443026781	3.85831110376249	2.3033773694352	9.13648936020689	4.0214099111867	3.98725117052994	6.30018424094806	0.272727272727273	27	1	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	4.93340000000001	108.0588	6.10292299679058
CHEMBL4070903	CC=C(/C=C/c1ccc(OC)c(N)c1)c1cc(OC)c(OC)c(OC)c1	5.96915435428984	0.570472786818802	5.96915435428984	0.570472786818802	0.58829248721432	355.434	330.234	355.17835828	138	0	0.202799027585151	-0.494600788384938	0.494600788384938	0.202799027585151	0.846153846153846	1.46153846153846	1.92307692307692	16.530163979968	10.0226797047517	2.13710377615876	-2.14265740930818	2.39792712295057	-1.96300185664053	5.81097552474399	0.324020041479846	2.38150029635206	799.75105709455	19.1040835277556	15.8291455845621	15.8291455845621	12.5699418654136	8.15760829377723	8.15760829377723	5.49275294343119	5.49275294343119	4.01816487578934	4.01816487578934	2.64937268808859	2.64937268808859	-3.08	628738.438646267	19.2474571872798	8.85205812832464	4.1139674688315	154.187841905802	24.6811192923624	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	0	24.2944273889632	47.8892129870003	0	34.1265764397937	18.9474518152002	17.3365109115867	0	0	0	6.92373719969062	34.1728576422723	53.6107785393698	0	22.9980473331356	24.6811192923624	5.68738627468356	22.9980473331356	0	28.4391901651101	0	0	18.0506401830846	42.4838755559758	0	11.6491246369032	0	62.94	0	0	0	0	28.6854336078192	16.7000075134633	0	28.4391901651101	55.4836328625003	0	24.6811192923624	21.4291757033002	0	0	0	9.52279494728605	2.46363765238217	9.51642763181183	6.02810208805745	1.97742108108676	6.39577422940893	0.238095238095238	26	2	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	4.4199	106.1894	6.49620931694282
CHEMBL4060963	CCC(=O)C1=C(CC)OC(c2ccc(OC)c(O)c2)(c2cc(OC)c(OC)c(OC)c2)C1	12.771191123858	-1.06737150415722	12.771191123858	0.019691489250021	0.600803005156071	442.508	412.268	442.1991533	172	0	0.202779585436263	-0.504246155542214	0.504246155542214	0.202779585436263	0.9375	1.5625	2.03125	16.5329031437455	9.8061829857745	2.46049319808681	-2.32205645618398	2.51964959112379	-2.27924676721914	5.96055387446131	-0.115002095265396	2.28424005292585	1015.57620883706	23.4658908473214	19.4047750277909	19.4047750277909	15.3804375899632	10.506630511067	10.506630511067	7.43850979852259	7.43850979852259	5.81476340189664	5.81476340189664	4.15263060218838	4.15263060218838	-3.35	15100761.0976499	23.3159942677549	9.42340808019492	3.83121346502721	188.060792626778	28.7908421638409	5.75916487165618	34.3823430904843	5.74951183328391	0	0	4.79453718407182	0	0	0	19.9138414678429	24.2654682738464	35.9624723822413	28.4391901651101	33.5853793479128	5.78324494636494	0	0	0	38.710990079143	28.4391901651101	52.7910077274275	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	15.1324509488556	0	44.2368422515533	41.6641047440335	0	0	0	83.45	5.60105081098369	9.90106457891253	0	11.5327567796488	64.7196845870331	0	14.2195950825551	26.3523292194783	32.0465756047661	0	23.6843147690002	28.3611462482657	0	12.771191123858	10.51060774311	0.970040994792979	2.39687207161459	8.7426669973545	1.25399620843389	3.78799158049609	6.122153698741	0.4	32	1	7	0	1	1	2	0	2	7	1	7	9	0	0	0	3	4.7337	119.8538	5.07211658966929
CHEMBL3736495	CCC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5ccc(N)nc5)cc34)cc2C(F)(F)F)CC1	14.2932277436307	-4.64727374469995	14.2932277436307	0.022323547858985	0.307267508344371	563.584	535.36	563.225657796	212	0	0.417973363557011	-0.383702159606873	0.417973363557011	0.383702159606873	0.951219512195122	1.68292682926829	2.31707317073171	19.4132001862508	10.0135017746047	2.35981706344772	-2.3687048757013	2.40103561659093	-2.48606054236378	6.07877202335884	-0.137048111869598	1.53703430177587	1615.79250142365	29.3108258300126	22.2029815181635	22.2029815181635	19.5450637589477	13.0030430906465	13.0030430906465	9.69086819166773	9.69086819166773	7.09992055974503	7.09992055974503	4.95100449267136	4.95100449267136	-4.87	1277224768.10301	27.6876401365386	10.9507013455541	5.71633109934064	233.5141612282	26.5839430200317	5.81786277783503	0	5.90717972935151	5.90717972935151	6.17629851744348	14.5730528890909	4.98397852094721	13.1712451430245	0	12.9901042681522	48.0280209709283	67.3179826453314	22.3309899756938	22.7603195111681	45.5973059926698	0	14.8678667727449	5.73366747716219	19.5208573400601	42.1293914356693	72.051526674313	0	11.126902983394	21.6840332891812	36.0512667449102	0	0	52.8612518550982	10.9708357015153	0	29.2659989900824	60.924623690919	0	22.029827915475	0	130.47	17.646929738492	22.7603195111681	0	41.6223028569243	36.2311221446672	17.1932700518556	18.3295777085363	47.1858685068511	6.06636706846161	15.2847456459007	11.4673349543244	42.879683230892	0	36.0718832664827	3.49975368746757	12.9175051875515	-0.449697276315469	12.7101781481211	-1.39892040929204	3.01961416509255	0	0.241379310344828	41	5	9	0	1	1	2	2	4	7	3	12	6	0	1	1	5	4.7989	151.715	5.83564714421556
CHEMBL3785623	CCC(=O)N1N=C(C)CC1c1cc(Br)cc(Br)c1O	11.9382919973545	-0.234953703703704	11.9382919973545	0.044122260015117	0.831135019264506	390.075	375.963	387.942201888	102	0	0.242471339103809	-0.506397670232529	0.506397670232529	0.242471339103809	1.52631578947368	2.21052631578947	2.84210526315789	79.9197636361719	10.0086551755322	2.32044536374745	-2.22654728921546	2.40703609906847	-2.25864747007798	9.1082662341618	-0.132178868865288	2.44117614960347	557.819353008939	14.1543360594497	10.6520823929242	13.8240754711536	8.93475940797611	5.97694542704928	7.56294196616399	4.47250334622894	6.24251577419515	3.03706458673846	4.09939060439856	2.1338946595815	3.39217614474397	-0.88	19618.1083137762	14.5274683566464	5.62604501334456	2.84047785374554	128.296310006565	5.10652739484071	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	22.85368109764	34.9864152345632	28.5894992561521	10.5145603449804	9.90106457891253	43.4787525280209	0	5.00891252395453	5.10140752573972	32.7309584743812	0	26.641624660285	0	5.74951183328391	0	0	5.74951183328391	31.8598877958987	21.7343046509174	4.79453718407182	0	38.2944099660782	26.1795806943278	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	22.8778142533814	10.1844045186031	5.00891252395453	12.9901042681522	12.9901042681522	36.9612953216384	0	1.44995464852608	6.7136826814059	11.9382919973545	15.9360114323507	1.58884070294785	0.115139833711263	3.36455144557823	1.03314295162509	3.69371763983371	0	0.384615384615385	19	1	4	0	1	1	1	0	1	3	1	6	2	0	0	0	2	3.9765	81.1108	4.54363396687096
CHEMBL3785506	CCC(=O)N1N=C(C)CC1c1cc(Br)ccc1O	11.8650830262661	-0.199120370370371	11.8650830262661	0.031272675736962	0.911559066357924	311.179	296.059	310.03168982	96	0	0.242471333610762	-0.507589755893477	0.507589755893477	0.242471333610762	1.61111111111111	2.33333333333333	3	79.9187310924853	10.0090975409947	2.31293166301052	-2.22114038071396	2.3676927180636	-2.25793190591416	9.10300174645732	-0.132177471839959	2.37821648425716	513.712750037037	13.2840925714467	10.3514681891046	11.9374647282193	8.52407580545315	5.871296523878	6.66429479343535	4.35019509489316	5.26587062368485	2.96898223567608	3.46223387439312	2.08627167662388	2.46506387424196	-1.36	13469.5975359025	13.0806600130604	5.09897473964481	2.40689887046308	114.428762400924	5.10652739484071	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	22.85368109764	25.1228384050754	28.5894992561521	6.04184082914796	9.90106457891253	27.5488086300716	0	5.00891252395453	5.10140752573972	32.7309584743812	0	28.2352722129142	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	21.7343046509174	4.79453718407182	0	38.2944099660782	27.773228246957	0	0	0	52.9	0	9.90106457891253	0	17.6985323917834	12.841643245852	15.7478560103001	5.00891252395453	12.1327341369232	19.9138414678429	21.0313514236891	0	0.878472694633409	3.38057976662887	11.8650830262661	15.6889880952381	1.6323615835223	0.165026455026455	5.03621008125472	1.06726036942555	3.7026845946712	0	0.384615384615385	18	1	4	0	1	1	1	0	1	3	1	5	2	0	0	0	2	3.214	73.4108	4.42239332263747
CHEMBL3785112	CCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.4584894652305	-0.43050080834803	12.4584894652305	0.070342603090619	0.676189101254343	346.386	328.242	346.131742436	130	0	0.34500648184009	-0.422245187087365	0.422245187087365	0.34500648184009	1.15384615384615	1.88461538461538	2.65384615384615	16.3926669735753	9.98384492012206	2.32947986672592	-2.20912694472805	2.3249837444278	-2.25615448457822	6.04006237521664	-0.132162705891009	1.78445245791925	1053.54418156757	18.0956473593183	14.3842385858505	14.3842385858505	12.669035095596	8.64843019450883	8.64843019450883	6.25451927064278	6.25451927064278	4.60501128943012	4.60501128943012	3.26293459677599	3.26293459677599	-3.21	1537446.2761928	16.2688217717566	6.59496393734795	2.81412243934318	150.107136590542	4.41715093705335	5.58302014164224	0	5.90717972935151	0	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	55.4546737473835	17.6961856286202	18.2278674603168	17.3169773236157	9.21168812112517	22.5881090882292	0	5.00891252395453	5.10140752573972	25.8072212746906	0	82.2106971711599	0	0	5.62558631907799	0	0	0	16.6277772560767	4.79453718407182	0	36.9341242580846	74.976766331481	0	10.969244356107	0	62.88	5.62558631907799	9.58907436814364	0	11.9490205584995	29.699799881962	10.9496757061618	5.00891252395453	12.1327341369232	55.4546737473835	5.10140752573972	4.41715093705335	5.42836002456538	0	24.8477548747282	6.82881810594608	2.10687349643969	-0.070342603090619	18.7121263722048	0.838585917583032	1.80782381162341	0	0.190476190476191	26	0	5	0	1	1	2	1	3	4	0	5	3	0	0	0	4	3.8807	99.958	5.35951856302958
CHEMBL517229	CCC(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)CC)[C@@H]23)OCO5	12.2916024712354	-0.578219482237339	12.2916024712354	0.110272108843537	0.569188684232551	399.443	374.243	399.16818752	154	0	0.305730039357525	-0.457309554453079	0.457309554453079	0.305730039357525	1.10344827586207	1.82758620689655	2.58620689655172	16.6970293825283	9.7264303390536	2.51688945223973	-2.45741943369699	2.50401394048105	-2.5198611539942	5.7075806250834	-0.167793870407463	1.61151427896452	893.533837482759	20.1205913857006	16.6807959097298	16.6807959097298	14.0840499957686	10.3466404833963	10.3466404833963	7.95301856662615	7.95301856662615	6.33661053288742	6.33661053288742	5.02567079044924	5.02567079044924	-2.54	7617558.98226355	18.4861656569071	7.05688262150065	2.98978958906383	169.09460809186	18.9474518152002	0	23.7069564420644	6.79294230609983	0	11.9386105759037	14.4889840989941	0	0	0	19.4205789294505	35.7564788500771	37.8909029329865	0	28.5365261833438	11.9386105759037	0	4.89990973085048	0	63.8223753248778	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	48.4259926234111	25.6075566816563	0	50.1547482977147	23.7818587738264	0	0	0	74.3	12.2079327754966	9.58907436814364	0	43.5329430031649	5.74951183328391	36.3867492514291	5.57310453006927	13.8474743993812	18.2087542437571	4.89990973085048	18.9474518152002	22.8343791152697	0	26.8202995037036	0	3.50206792747963	0.777911173856341	4.20523620559335	2.35560128140124	5.50450479269608	0	0.545454545454545	29	0	7	1	3	4	1	0	1	7	0	7	4	0	1	1	5	2.6704	102.546	4.38721614328026
CHEMBL1934096	CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O	12.9408356043914	-1.03917705624235	12.9408356043914	0.013901762093726	0.306809432048238	512.775	460.359	512.386560144	208	0	0.312941263867634	-0.480718437397008	0.480718437397008	0.312941263867634	0.945945945945946	1.64864864864865	2.2972972972973	16.5460903762835	9.33071008556198	2.69963913452025	-2.70953158057303	2.75420679896737	-2.66202888629503	5.77069290512737	-0.223001539707262	1.55426532132037	1000.28212680142	27.1814337969452	24.7844781630844	24.7844781630844	17.1870124805705	15.3221183527112	15.3221183527112	15.2597589704503	15.2597589704503	14.021928402862	14.021928402862	11.2318175210362	11.2318175210362	-1.32	105759430.405963	27.2545927094173	8.5882080042922	3.44550756244284	224.929463070481	9.84339034864076	11.5189568571451	0	0	0	11.9386105759037	9.58907436814364	0	0	0	60.1152850347375	115.960623914419	6.42082162292601	0	19.4324647167844	11.9386105759037	0	0	56.6644825777909	125.702080214533	0	11.6491246369032	0	0	0	0	0	0	23.1491043584927	14.3259373219437	56.6644825777909	119.598113826785	11.6491246369032	0	0	0	63.6	17.4882621450969	14.6956017629844	0	34.5530043652296	23.6716241846456	37.5190985840268	25.683286491704	12.4968417297599	6.92373719969062	47.6184433049776	4.73686295380005	5.83871915000694	0	25.2176652775326	10.6138026691467	1.39663089477015	1.56283008072888	0	12.3251022296922	18.7952496981225	0	0.878787878787879	37	1	4	5	0	5	0	0	0	3	1	4	3	4	0	4	5	8.05040000000001	146.7758	4.50863830616573
CHEMBL3087311	CCC(=O)[C@@H](C)c1oc([C@H](C)[C@@H]2O[C@](O)([C@@H](C)c3oc(CC)c(C)c(=O)c3C)[C@@H](C)[C@@H](O)[C@@H]2C)c(C)c(=O)c1C	13.235671406624	-1.88986361491209	13.235671406624	0.037179501586101	0.458204846374487	558.712	512.344	558.319268432	222	0	0.190703682510936	-0.46476027294841	0.46476027294841	0.190703682510936	0.875	1.4	1.95	16.6386025831446	9.72285003375199	2.55266446654188	-2.51167732374716	2.47708660536849	-2.60067500945025	5.84224450531903	-0.330276194781449	2.1283601130657	1384.75009629456	30.427838751346	25.7995823804836	25.7995823804836	18.5417420882015	14.4239569401581	14.4239569401581	11.7564775470733	11.7564775470733	9.354873562083	9.354873562083	6.35050036603523	6.35050036603523	-2.55	275856429.265813	31.9707535167488	11.7453273747901	5.14253847463133	236.307605370806	23.7842196175882	28.8242346218627	16.6446919363717	0	0	0	14.3836115522155	0	0	0	41.5424231981437	34.6186859984531	52.8491673511242	24.0437448678194	28.57875680166	5.78324494636494	0	0	11.8358120923228	124.751514509	0	65.7414507942305	0	0	10.8575807838011	0	0	0	33.9913436641136	15.9522217607979	39.5307608910853	117.93549580153	18.4233762422503	0	0	0	127.18	47.5845741588742	24.5966663418969	0	16.640825730166	58.1364388881378	0	0	55.389897597525	20.7712115990719	0	13.5711648279067	18.9458106901637	0	38.7110340522183	23.4574276967955	1.38444441245855	-3.45095713773806	0	-0.886208978225581	19.2551159309944	0	0.65625	40	2	8	0	1	1	0	2	2	8	2	8	8	0	1	1	3	5.09938	152.9826	4.08618614761628
CHEMBL2375476	CCC(C)(O)c1cn(C2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1	13.2501731780675	-1.11593405929355	13.2501731780675	0.087270119467541	0.878368233938168	381.432	358.248	381.168856216	146	0	0.228340917600522	-0.483114604992096	0.483114604992096	0.228340917600522	1.25	1.89285714285714	2.53571428571429	16.5101448844049	9.79245271900734	2.45979174271442	-2.39245001529883	2.4340709761551	-2.4095506921752	6.26151996172254	-0.003270445999313	1.85575468963113	1016.16296236683	20.2672202345721	16.3919144309023	16.3919144309023	13.143795616318	9.40727034713821	9.40727034713821	8.23950942232155	8.23950942232155	5.57817962436365	5.57817962436365	3.74432796962427	3.74432796962427	-2.8	2201475.45727926	18.5580805794477	6.10249433106576	2.77411127609398	162.557637661577	9.84339034864076	16.8960296168158	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	36.4025905691919	27.1920332219979	17.54772460632	17.8117889308303	19.4324647167844	11.5664898927299	0	14.9938698391011	0	57.7805344957299	0	58.6154122254274	0	0	0	0	0	0	37.2679379376554	10.3379137647837	0	72.9883382201486	41.794581247185	0	0	0	94.31	17.2439424511153	14.6956017629844	0	17.3256547643861	35.2355787541637	0	0	42.0678519802953	20.7712115990719	10.3120669039559	4.73686295380005	7.53022396227009	0	26.3017584676777	18.7825148925566	-0.316053573792796	-0.432294488011253	6.27333670126938	2.57563874276243	7.28487529526784	0	0.428571428571429	28	1	7	1	1	2	1	1	2	7	1	7	3	0	0	0	4	2.9689	100.8308	5.51286162452281
CHEMBL4074522	CCC(C)C(CO)NC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC	13.3033246586068	-0.671871421653136	13.3033246586068	0.071260724921308	0.236058452988474	528.778	476.362	528.392708144	214	0	0.267716029541392	-0.493207274084327	0.493207274084327	0.267716029541392	1.02631578947368	1.68421052631579	2.18421052631579	16.4784397836461	9.72435153641013	2.3519298184919	-2.3458910560606	2.4099772813959	-2.42416617042542	5.92893895634169	0.011599296467333	2.38492812273551	1020.46204843627	28.5098609216914	25.0635502824339	25.0635502824339	18.0925616502637	14.675179782709	14.675179782709	10.7955341106588	10.7955341106588	8.93969825034813	8.93969825034813	5.55099398282717	5.55099398282717	-2.31	168743373.368514	31.9050716399086	14.1824063554969	6.81367656521367	230.349752767447	24.8338059952791	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	60.095978957993	74.7746711260255	24.0744964930838	24.8566555691575	19.7444549275533	5.90717972935151	0	9.88388825179769	5.91790604616139	117.517465850522	13.2137639290258	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	45.5439897359818	11.9597468753094	12.841643245852	114.300386292553	30.331835342308	0	0	0	83.72	5.60105081098369	15.0075919737532	0	29.8887990385706	25.2663879882	49.1109994344594	5.563451491697	0	32.9039457359951	62.7016754556357	4.73686295380005	8.2231790521182	0	13.3033246586068	23.4779128305011	3.10671523958459	0.896601610198199	10.1675208383126	4.70997492394186	17.7814375134032	0	0.65625	38	3	6	0	0	0	1	1	2	5	3	6	16	0	0	0	2	6.37932000000001	156.0858	4.54683460747414
CHEMBL4091572	CCC(C)C(NC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC)C(=O)O	13.2966579919402	-1.01773897884013	13.2966579919402	0.177976915446935	0.225630239957183	542.761	492.361	542.3719727	218	0	0.325987090765998	-0.493207274084327	0.493207274084327	0.325987090765998	1	1.64102564102564	2.12820512820513	16.4785020681469	9.7243514111271	2.35673439150933	-2.34557736876246	2.41007203031191	-2.45266928045315	5.95295761296488	-0.140119085909237	2.40940614046997	1097.97412481943	29.3801044096945	25.2646917917112	25.2646917917112	18.4652404503259	14.667109803805	14.667109803805	10.8223754211493	10.8223754211493	8.86130975145627	8.86130975145627	5.55457129157344	5.55457129157344	-2.8	236832128.123346	32.4121632558677	14.0151032801841	7.04710950952115	234.511274867491	24.8338059952791	17.4852806572803	0	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	60.095978957993	74.7746711260255	24.0744964930838	12.2079327754966	24.5389921116251	11.8764850173034	0	9.88388825179769	5.91790604616139	117.517465850522	6.60688196451292	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	44.9064130594207	16.7542840593812	12.841643245852	114.300386292553	30.331835342308	0	0	0	100.79	17.6121969280835	19.8021291578251	0	17.2400762449097	44.528852856978	35.4119860573784	0	0	64.3086240513199	31.2969971403108	4.73686295380005	8.09766527001101	0	25.1206584755674	23.021703413183	2.67722128045886	-0.750288146638861	9.18595014139292	4.30811389537556	17.1723090039834	0	0.625	39	3	7	0	0	0	1	1	2	5	3	7	16	0	0	0	2	6.47162000000001	156.6358	4.86043573382415
CHEMBL4077406	CCC(CO)(CO)C(=O)Oc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(O)c2)ccc1OC	12.5772951528773	-1.45116673066747	12.5772951528773	0.055763742715825	0.113757855697811	498.528	468.288	498.18898254	192	0	0.321797950002219	-0.507819387792967	0.507819387792967	0.321797950002219	0.888888888888889	1.47222222222222	2.02777777777778	16.5566841437499	9.87052023132934	2.37760126601156	-2.25480427887534	2.31890934993528	-2.40667281163756	6.02170935758666	-0.151491985062073	2.14427776153917	1149.56478907485	26.7169677028779	20.3022691389647	20.3022691389647	17.2094061840821	11.01346275048	11.01346275048	7.81945232422605	7.81945232422605	5.48509921873176	5.48509921873176	3.04451196971425	3.04451196971425	-4.08	58188539.4330637	28.1593223972397	13.1268011023565	7.20829729427039	208.73443484235	34.636698440763	11.174155341053	28.7812922795006	0	0	5.96930528795185	9.58907436814364	0	0	0	31.2085115502816	53.9652330938342	6.07602010683388	27.4333590115809	44.2257728089066	23.9045904479846	0	0	5.41499046939678	13.3445588226166	27.4333590115809	71.5123305863215	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	59.6120188252605	9.58907436814364	5.41499046939678	24.4714618060106	60.3854276029275	0	12.1520402136678	0	142.75	30.3813046327394	30.0151839475065	0	29.4285219944339	16.8764148166779	6.07602010683388	50.6564096468138	31.1892054735371	0	0	14.2105888614001	15.5768872600585	0	24.8076530924132	38.9693023945674	-0.362996467598827	-1.04723480038106	9.32580159515659	6.67384489533456	0.47915874837159	2.82758328207807	0.259259259259259	36	4	9	0	0	0	2	0	2	9	4	9	12	0	0	0	2	3.4334	133.9702	5.15304467498018
CHEMBL4064192	CCC(CO)(CO)C(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC	12.4798769291288	-1.42347112574501	12.4798769291288	0.012088856804237	0.113757855697811	498.528	468.288	498.18898254	192	0	0.321797607569807	-0.50781938779296	0.50781938779296	0.321797607569807	0.888888888888889	1.47222222222222	2.05555555555556	16.5566727594231	9.8705886033729	2.37726982544781	-2.25431392625329	2.3180127843957	-2.40656693866286	6.02160806743159	-0.151491570156862	2.10419702012372	1149.56478907485	26.7169677028779	20.3022691389647	20.3022691389647	17.2094061840821	11.01346275048	11.01346275048	7.81945232422605	7.81945232422605	5.48596927889987	5.48596927889987	3.02715610590954	3.02715610590954	-4.08	58951673.7511363	28.1593223972397	13.1268011023565	7.20829729427039	208.73443484235	34.636698440763	11.174155341053	28.7812922795006	0	0	5.96930528795185	9.58907436814364	0	0	0	31.2085115502816	53.9652330938342	6.07602010683388	27.4333590115809	44.2257728089066	23.9045904479846	0	0	5.41499046939678	13.3445588226166	27.4333590115809	71.5123305863215	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	59.6120188252605	9.58907436814364	5.41499046939678	24.4714618060106	60.3854276029275	0	12.1520402136678	0	142.75	30.3813046327394	30.0151839475065	0	35.1780338277178	11.126902983394	6.07602010683388	44.5803895399799	37.265225580371	0	0	14.2105888614001	15.6345016641482	0	24.6814412758219	38.7047513013298	-0.214839500049697	-0.961659289444575	9.24142959741245	6.83780559557775	0.521745882814582	2.80482347238958	0.259259259259259	36	4	9	0	0	0	2	0	2	9	4	9	12	0	0	0	2	3.4334	133.9702	4.90308998699194
CHEMBL3127207	CCC(OC(C)=O)c1ccc(O)c(OC(C)=O)c1	10.9590389319308	-0.525014119845469	10.9590389319308	0.060742630385488	0.65729696888757	252.266	236.138	252.099773612	98	0	0.307656594316306	-0.504237264442601	0.504237264442601	0.307656594316306	1.27777777777778	1.94444444444444	2.44444444444444	16.5466273080493	10.0663339423841	2.15301246661143	-2.16155983890082	2.31364091924208	-2.08204298015522	5.70242080924507	-0.146531407750688	3.01075679143919	452.694867585851	13.706742302257	10.5967146153005	10.5967146153005	8.43475940797611	5.62199386226296	5.62199386226296	3.82712876475618	3.82712876475618	2.28834926592255	2.28834926592255	1.55499919791462	1.55499919791462	-2.04	7343.95128153891	14.022656641604	6.04557702197405	3.76362426035503	105.330366331571	14.5802533024408	6.1039663877483	11.4990236665678	0	0	11.9386105759037	9.58907436814364	0	0	0	12.9901042681522	24.1170072515462	13.8474743993812	0	24.1693276705844	11.9386105759037	0	0	0	33.2959996097462	0	23.7625526970818	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.0451379707444	14.3259373219437	0	38.8594511014432	18.1991012053848	0	0	0	72.83	12.0732716757002	14.6956017629844	0	17.4683289545197	11.984273114623	0	25.9802085363045	6.06636706846161	6.92373719969062	0	9.4737259076001	9.98025510204082	0	21.8341822824809	9.5352414021164	0.668287037037037	-0.982244320567732	4.52087207105064	0.168102796674225	4.44197029583438	0	0.384615384615385	18	1	5	0	0	0	1	0	1	5	1	5	4	0	0	0	1	2.3317	64.2138	4.31875876262441
CHEMBL3127206	CCC(OC(C)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1	11.1315563324095	-0.54066037834887	11.1315563324095	0.111853741496599	0.613104755721342	294.303	276.159	294.110338296	114	0	0.307657102270938	-0.457687414964588	0.457687414964588	0.307657102270938	0.952380952380952	1.52380952380952	2	16.5727800721898	10.0652231053246	2.17177330390545	-2.17079528714203	2.32674031139305	-2.10214891118635	5.7348244253083	-0.146551638259231	3.1466043790127	549.094866031408	15.9911993526332	12.4659976007282	12.4659976007282	9.82860625809346	6.51075950020878	6.51075950020878	4.3997828202345	4.3997828202345	2.52593935197602	2.52593935197602	1.78611457330779	1.78611457330779	-2.37	28046.3058586934	16.6836768652711	7.4223187032851	5.25445373292818	122.541084137718	14.2105888614001	6.1039663877483	11.4990236665678	0	0	17.9079158638556	14.3836115522155	0	0	0	12.9901042681522	24.1170072515462	20.7712115990719	0	28.5942004136156	17.9079158638556	0	0	0	40.2197368094368	0	23.7625526970818	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	17.9079158638556	19.1204745060155	0	45.7831883011338	18.1991012053848	0	0	0	78.9	24.0118822516038	14.3836115522155	0	11.4990236665678	11.984273114623	0	32.9039457359951	6.06636706846161	6.92373719969062	0	14.2105888614001	15.1810771762409	0	33.2556800536892	0	0.652640778533636	-1.21838406504577	4.68087207105064	0.106128354119425	5.67531896474537	0	0.4	21	0	6	0	0	0	1	0	1	6	0	6	5	0	0	0	1	2.5514	73.8580000000001	4.3767507096021
CHEMBL4162530	CCC/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1OC	12.3466142802137	-0.177946646123504	12.3466142802137	0.177946646123504	0.586698065556456	402.498	376.29	402.205576072	154	0	0.247640703510309	-0.494495660724039	0.494495660724039	0.247640703510309	1.26666666666667	2.13333333333333	2.96666666666667	16.4664712335227	10.0109390448291	2.21581798217734	-2.30697566930915	2.38005717086094	-2.25174065964033	6.03395857698924	-0.111479156942901	1.76552819699209	1093.75614511249	20.9240744840645	17.389823696067	17.389823696067	14.7070398980568	10.3665170551795	10.3665170551795	7.33111498817679	7.33111498817679	5.28390905381233	5.28390905381233	3.83700549970027	3.83700549970027	-3.41	8859830.00414571	19.8869864936834	8.94560057097991	3.98627645528135	176.148207960804	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	37.6196801348353	43.0346706042321	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	32.6070236913947	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	31.7496535601656	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	48.9488306075327	11.2508377663806	19.513137722876	18.2087542437571	51.3738608502883	4.73686295380005	5.50874681914139	0	23.6357102042812	3.81461249160158	3.87794980722355	1.2343338587986	12.1867118027254	9.0214883731003	2.96377215716685	1.59000781929444	0.291666666666667	30	1	6	0	1	1	2	1	3	5	1	6	6	0	0	0	4	5.0175	120.5367	5.64975198166584
CHEMBL4162114	CCC/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.6432058335017	-0.178667073183217	12.6432058335017	0.042579060116038	0.492022608736617	458.562	428.322	458.23179082	176	0	0.247640707025148	-0.485667738542669	0.485667738542669	0.247640707025148	1.29411764705882	2.20588235294118	3.05882352941176	16.5455607920205	10.0108138812175	2.23631042297375	-2.30779316221867	2.38738321016543	-2.25269692123963	6.03425858317439	-0.111486851050095	1.55849623235693	1203.69951048171	23.3298518780003	19.4967425992801	19.4967425992801	16.7246779882618	12.0878178752285	12.0878178752285	8.7304405327961	8.7304405327961	6.24553707957247	6.24553707957247	4.55102384318869	4.55102384318869	-3.45	104567351.921587	22.3475584368802	10.2185962956639	4.74896110072261	199.350748379971	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	37.6196801348353	43.0346706042321	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	45.131811702069	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	38.1704751830917	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	55.3696522304587	11.2508377663806	12.4033401815984	18.2087542437571	51.3738608502883	9.4737259076001	11.7239971573106	0	24.0978858152663	3.89611428676409	3.88420292626527	1.26009181630259	12.301142259511	9.81721879726999	4.18601360797671	0	0.37037037037037	34	1	7	0	2	2	2	1	3	6	1	7	7	0	1	1	5	5.1766	133.8367	4.9266482976131
CHEMBL4166854	CCC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC	12.3011597347591	-0.17961331279017	12.3011597347591	0.17961331279017	0.623890054346966	388.471	364.279	388.189926008	148	0	0.247640703510309	-0.494495660724039	0.494495660724039	0.247640703510309	1.27586206896552	2.13793103448276	2.96551724137931	16.4664702407775	10.1360857162305	2.23129891534713	-2.20397740693039	2.38572746933314	-2.15532483691511	6.03447467306646	-0.111478982803425	1.7489954091243	1077.66093864364	20.2169677028779	16.6827169148804	16.6827169148804	14.2070398980568	9.86651705517951	9.86651705517951	6.97756159758351	6.97756159758351	5.06082187438226	5.06082187438226	3.64163907567264	3.64163907567264	-3.41	6461409.38744119	18.9303669566513	8.30570128969224	3.78352696509425	169.783265846407	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	37.6196801348353	36.6138489813061	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	26.1862020684686	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	25.3288319372396	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	48.2153952592902	5.563451491697	19.513137722876	24.2751213122187	45.3074937818267	4.73686295380005	5.48874681914139	0	23.49390149216	3.7976371829596	3.85111094667934	1.22394291229654	12.100917443315	7.85511397691034	2.93608697198167	1.58587558788948	0.260869565217391	29	1	6	0	1	1	2	1	3	5	1	6	6	0	0	0	4	4.6274	115.9197	5.37263414340727
CHEMBL4172601	CCC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.5977512880471	-0.180333739849883	12.5977512880471	0.041201649647718	0.528403894681488	444.535	416.311	444.216140756	170	0	0.247640707025148	-0.485667738542669	0.485667738542669	0.247640707025148	1.3030303030303	2.21212121212121	3.06060606060606	16.5455588243869	10.1322238856014	2.24618171189436	-2.213977502891	2.39235359286293	-2.18371841443845	6.03477504568359	-0.111486677846242	1.54570525269064	1187.37059507057	22.6227450968138	18.7896358180936	18.7896358180936	16.2246779882618	11.5878178752285	11.5878178752285	8.37688714220283	8.37688714220283	6.02244990014241	6.02244990014241	4.35565741916105	4.35565741916105	-3.45	67741827.9668385	21.3985655460076	9.58403247011005	4.54400754475855	192.985806265575	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	37.6196801348353	36.6138489813061	30.1055555864486	24.4178509213257	14.2682630916719	34.0027399886347	0	9.96795704189442	0	38.710990079143	29.9752186697952	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	41.7376234939326	15.9522217607979	0	31.7496535601656	54.877562699202	0	10.9029249320811	0	76.58	0	4.79453718407182	0	12.0111461170998	24.6506620369933	54.6362168822163	5.563451491697	12.4033401815984	24.2751213122187	45.3074937818267	9.4737259076001	11.692162837784	0	23.9560771031451	3.87913897812211	3.85736406572106	1.24970086980053	12.2153479001006	8.6585464892017	4.15832842279153	0	0.346153846153846	33	1	7	0	2	2	2	1	3	6	1	7	7	0	1	1	5	4.7865	129.2197	5.03479829897409
CHEMBL1916154	CCC1C2CCC(C2)C1NC(=O)CSc1nc2ccccc2c2nc(=O)c(-c3ccc(OC)cc3)nn12	13.04587825534	-0.419345861490314	13.04587825534	0.007861744595566	0.222001990801034	515.639	486.407	515.199110788	190	0	0.299594998135975	-0.496767802648162	0.496767802648162	0.299594998135975	1.10810810810811	1.89189189189189	2.67567567567568	32.1665563051789	9.82578539992144	2.46492380074267	-2.30601671551673	2.4924666398342	-2.44106827846359	7.99356101151535	-0.119526344404279	1.32893246252321	1537.17147364319	25.5179326111992	20.8855846800635	21.7020812609913	18.0503764909573	12.8179618231658	13.8035603828192	9.92828834253163	10.8707869833914	7.93614497201503	8.86509397048259	6.20882897556836	6.96483195299518	-3.46	525866069.144812	23.9097334655776	9.77690086260586	4.34877233414925	218.403412027954	10.0536515578064	5.74951183328391	16.4975416974369	5.90717972935151	5.55926689505201	0	9.58907436814364	4.98397852094721	14.5980582228639	0	37.239177908931	73.4143854180319	16.9915165353098	18.3793518656406	9.53140013787187	34.2191668315914	0	24.8988253478174	17.7537181384842	43.8053010023633	12.8626511480243	58.8847406268167	0	17.0068913198294	15.6129184528584	0	5.74951183328391	11.7618849493911	44.3937084503349	4.79453718407182	17.7537181384842	32.6070236913947	58.4819102135854	0	27.8074816393942	0	98.48	5.55926689505201	9.58907436814364	0	23.3958021600947	39.4690898375084	17.7249518835522	31.0243498181691	35.8906637087396	24.2654682738464	22.3231861329452	9.72084147474726	6.82482076301751	1.31619017057644	35.2507590950606	9.25427572758957	1.56502851099348	2.84900231369948	14.9299456091037	4.85701035712918	2.22658158578956	1.59305253370721	0.392857142857143	37	1	8	2	0	2	2	2	4	8	1	9	7	2	0	2	6	4.3463	143.8127	5.55000045168903
CHEMBL4292030	CCC1OCc2c(/C=C/C(C)=O)cnc(C)c2O1	10.9807537934315	-0.203669742588394	10.9807537934315	0.007783236751491	0.770316601480856	247.294	230.158	247.120843404	96	0	0.199529003211616	-0.462646834635818	0.462646834635818	0.199529003211616	1.61111111111111	2.38888888888889	3.05555555555556	16.6872351584885	10.0668254332161	2.22438152837128	-2.27031356351025	2.31980825537418	-2.25513667799912	5.91297374481067	-0.112248564302752	2.37768037515489	494.057625663234	13.1209558646301	10.8955731060231	10.8955731060231	8.61339220293019	6.0684008327083	6.0684008327083	4.31727419964062	4.31727419964062	2.84223490189213	2.84223490189213	1.85135187278675	1.85135187278675	-1.68	12489.9550412138	12.7685596488327	5.3115057998615	2.59004888360417	106.628708503357	9.4737259076001	5.74951183328391	12.0732716757002	0	0	0	9.77851570501903	0	0	0	6.92373719969062	25.999514613049	23.7445681779331	12.3008099593614	14.2682630916719	11.8592650531988	0	4.98397852094721	0	40.088941915846	0	29.0936946566894	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.0572501966474	16.1382821023848	6.92373719969062	37.0891270005497	12.272863678447	0	6.07602010683388	0	48.42	0	4.79453718407182	0	12.0732716757002	6.60688196451292	28.9911644344524	12.9997573065245	12.272863678447	13.8474743993812	4.98397852094721	9.4737259076001	11.3430243764172	0	15.2767430224564	0	2.69146116780045	0.798340681951794	0	5.61986882716049	5.93722859088029	0	0.428571428571429	18	0	4	0	1	1	0	1	1	4	0	4	3	0	0	0	2	2.63732	68.185	5.05551732784983
CHEMBL4060662	CCC=C(/C(C)=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1	10.041697269774	0.109126914067842	10.041697269774	0.109126914067842	0.624067730991183	384.472	356.248	384.193673996	150	0	0.202799030430092	-0.504240214034798	0.504240214034798	0.202799030430092	0.892857142857143	1.5	1.96428571428571	16.5302904847459	9.95062712476276	2.15661368214692	-2.16278523952911	2.41120834380001	-1.97441107001764	5.85328869593787	0.324013063596369	2.53276823942039	855.551688237478	20.6814337969452	17.3287654228693	17.3287654228693	13.4806254679366	9.04721142605984	9.04721142605984	6.19869912350629	6.19869912350629	4.39490149311741	4.39490149311741	3.07176694435821	3.07176694435821	-3.08	1482748.51075449	21.222688233501	9.73907579823513	4.60174782998792	166.372069189779	24.0539792100409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	25.14214448182	59.8831391399956	0	28.4391901651101	24.0539792100409	11.6491246369032	0	0	0	20.2682960223073	28.4391901651101	53.1078629626052	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	33.5457175599508	0	0	31.3951990057012	41.9809599792112	0	11.6491246369032	0	57.15	0	5.10652739484071	0	5.74951183328391	22.9980473331356	28.6939336664585	7.10979754127753	33.4621267607558	31.1988585119093	12.9997573065245	18.9474518152002	21.5084632896616	0	0	10.041697269774	3.9359528271185	2.32908223317082	9.2047100234722	5.03251708727313	4.12146295767057	6.32611431185919	0.304347826086956	28	1	5	0	0	0	2	0	2	5	1	5	8	0	0	0	2	5.3235	112.6758	5.37365963262496
CHEMBL4091771	CCC=C(/C=C/c1ccc(OC)c(N)c1)c1cc(OC)c(OC)c(OC)c1	5.99532719379602	0.575468535118122	5.99532719379602	0.575468535118122	0.534312358118061	369.461	342.245	369.194008344	144	0	0.202799027596382	-0.494600788384938	0.494600788384938	0.202799027596382	0.888888888888889	1.51851851851852	2	16.5301668557608	10.0134429233073	2.13902125461262	-2.14458123577087	2.39916418464943	-1.96414515791552	5.81256595306487	0.324018992899254	2.43131330524592	815.196688829291	19.8111903089421	16.5362523657486	16.5362523657486	13.0699418654136	8.69561309623801	8.69561309623801	5.81645024453217	5.81645024453217	4.13119798987092	4.13119798987092	2.79228669131244	2.79228669131244	-3.08	1015189.63395848	20.2345861298692	9.57158864364543	4.75701164879992	160.552784020199	24.6811192923624	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	0	31.2181645886539	47.3862974102357	0	34.1265764397937	18.9474518152002	17.3365109115867	0	0	0	13.3445588226166	34.1728576422723	53.6107785393698	0	22.9980473331356	24.6811192923624	5.68738627468356	22.9980473331356	0	28.4391901651101	0	0	24.4714618060106	42.4838755559758	0	11.6491246369032	0	62.94	0	0	0	0	28.6854336078192	23.1208291363893	0	28.4391901651101	42.4838755559758	12.9997573065245	24.6811192923624	21.5401865792989	0	0	0	9.61239011714411	2.48564524245524	9.58464829507714	7.09431728883524	2.09444151020269	6.42170430032006	0.272727272727273	27	2	5	0	0	0	2	0	2	5	1	5	8	0	0	0	2	4.81	110.8064	6.54515513999149
CHEMBL564056	CCCC(=O)Nc1ccc(-c2cncc(NC(CCC)c3cccnc3)n2)cc1OC	11.9513251601543	-0.030641894075613	11.9513251601543	0.030641894075613	0.467139510198659	419.529	390.297	419.232125168	162	0	0.223960242426312	-0.494555193707547	0.494555193707547	0.223960242426312	1.09677419354839	1.96774193548387	2.67741935483871	16.4664591682003	10.0450168179705	2.13501089471663	-2.18813232877693	2.307162432245	-2.12244626886552	5.92311190011282	-0.115765367974716	1.82454366111451	994.269645715306	22.0538309960614	18.2600671840701	18.2600671840701	15.1388915506349	10.6092723247947	10.6092723247947	7.27475055417778	7.27475055417778	4.86923429164796	4.86923429164796	3.33962961311322	3.33962961311322	-3.48	10588633.5084487	22.2107264194593	11.0586213509482	6.00707069075267	182.863806200801	15.3704401618127	11.5673746111189	0	5.90717972935151	0	0	14.7624942259662	4.98397852094721	0	0	32.4010301592305	36.6041959429338	24.3779602578492	36.9266397831837	9.53140013787187	17.4124287818701	0	14.9519355628416	0	45.5726017202333	17.7433747492902	60.6826611204574	0	17.0068913198294	15.3704401618127	11.5052490525186	5.74951183328391	0	27.9689128334707	4.79453718407182	0	51.1360532119303	55.1192096287604	0	11.2573794865455	0	89.03	0	4.79453718407182	0	11.9490205584995	23.6755825087285	36.0832958470205	0	25.7003282561168	37.3860490451501	33.5916385180593	9.72084147474726	5.48561388051911	0	25.3017876281615	6.37713258329881	3.33611285952611	1.24753380900584	9.70715182526856	10.3356058340109	4.12425248065185	1.58480909955737	0.333333333333333	31	2	7	0	0	0	1	2	3	6	2	7	10	0	0	0	3	5.2391	123.0664	6.22184874961636
CHEMBL2336043	CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12	13.1991979755184	-0.625363223368152	13.1991979755184	0.016484584730471	0.139077843889778	507.631	470.335	507.273321284	198	0	0.2668633560376	-0.492847029334999	0.492847029334999	0.2668633560376	1.08108108108108	1.83783783783784	2.54054054054054	16.5150020220832	9.96133884266525	2.22202863636328	-2.23199962030232	2.29035087886607	-2.4322963602924	5.90494840728029	-0.126201515640298	1.79041594764559	1197.22520112769	26.6227450968138	21.7510506747502	21.7510506747502	17.981426805736	12.7685552003626	12.7685552003626	9.0740952487194	9.0740952487194	6.29773492893371	6.29773492893371	4.44670626960812	4.44670626960812	-3.78	195864650.045385	27.8017412477617	14.0844329955164	7.85105112734947	217.561982240067	19.7744930325536	6.60688196451292	11.4990236665678	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	50.9545859190797	54.6644891643907	29.0936946566894	13.1516383704255	24.270053300521	28.793304497618	0	15.7808637230747	5.91790604616139	51.9934233431592	13.7166795057905	65.8643361410722	0	11.4990236665678	20.2706111097276	0	11.4990236665678	0	41.7641113393659	16.0098959910697	5.91790604616139	50.6576638744793	54.7374331576782	0	16.9789450389149	0	112.68	5.90717972935151	9.58907436814364	0	24.4738085691738	23.4832967811908	42.1496629154821	6.07602010683388	36.8650154516175	24.3959447769979	30.2146085927964	14.6809789323774	11.657078374968	0	27.7813173331265	13.0349960155436	4.43134757538627	0.449284603051862	13.1397266484743	9.00253233260076	4.46065003385298	1.54306708299583	0.379310344827586	37	4	8	0	0	0	2	1	3	5	4	8	14	0	0	0	3	5.0178	144.6916	5.43179827593301
CHEMBL551814	CCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(CC)c2)n1)c1cccnc1	11.8957696045987	-0.200641894075613	11.8957696045987	0.123247049513491	0.444381507087687	418.545	388.305	418.24810958	162	0	0.318734075908016	-0.361913860683767	0.361913860683767	0.318734075908016	1.06451612903226	1.93548387096774	2.64516129032258	16.1613601089795	10.0374175357739	2.13012678725035	-2.18849967379697	2.26689280798922	-2.28133306876517	5.90120787977683	0.25232166555186	1.82454366111452	992.369511185416	22.0538309960614	18.3518188936062	18.3518188936062	15.1388915506349	10.8075600608787	10.8075600608787	7.2714453331658	7.2714453331658	4.98823566206669	4.98823566206669	3.44061501156764	3.44061501156764	-3.48	10588633.5084487	22.2107264194593	11.0586213509482	6.00707069075267	183.300123154902	15.950365812019	5.81786277783503	0	0	0	6.03111451233807	9.96795704189442	9.77851570501903	0	0	32.4010301592305	49.0913846343215	30.1892813155193	24.1294559672226	4.79453718407182	17.5363635648567	0	20.268724166848	0	46.0755172969979	17.1783336139252	66.2461126121543	0	11.2573794865455	15.950365812019	16.2997862365904	0	0	27.5278064810923	6.42082162292601	0	50.7815986574658	55.1192096287604	0	11.2573794865455	0	91.83	0	4.79453718407182	0	12.072955341486	6.54475640591258	53.1519963912361	0	18.5905307148392	31.3196819766885	51.8985313902179	4.98397852094721	0	0	25.3297027201242	9.16989480985373	4.72345397914843	0.724422809183361	9.87679484068781	9.97532532897235	6.70040551203014	0	0.333333333333333	31	3	7	0	0	0	1	2	3	5	3	7	9	0	0	0	3	5.1957	125.0501	6.79588001734408
CHEMBL551815	CCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1	11.8402140490432	-0.280641894075613	11.8402140490432	0.0985556914888	0.466086795954173	420.517	392.293	420.227374136	162	0	0.318834108956681	-0.494554230253224	0.494554230253224	0.318834108956681	1.12903225806452	2	2.70967741935484	16.4664882593979	10.0450422602215	2.13468865977294	-2.18817131366465	2.30508418640373	-2.27864549425431	5.9104913208459	0.252201587361762	1.82454366111452	996.366686213413	22.0538309960614	18.0529604028835	18.0529604028835	15.1388915506349	10.3592723247947	10.3592723247947	6.96102845008961	6.96102845008961	4.70361769797733	4.70361769797733	3.22692802731064	3.22692802731064	-3.68	10588633.5084487	22.0152961999966	10.9140582993287	5.91071107333808	182.048726270012	20.687228765819	11.5673746111189	0	0	0	6.03111451233807	9.96795704189442	9.77851570501903	0	0	25.4772929595399	37.1071115196985	24.5018950408357	36.9266397831837	9.53140013787187	17.5363635648567	0	20.268724166848	0	32.7309584743812	24.2881311552028	60.6826611204574	0	17.0068913198294	20.687228765819	16.2997862365904	5.74951183328391	0	34.6376040223698	0	0	38.2944099660782	55.1192096287604	0	11.2573794865455	0	101.06	0	4.79453718407182	0	12.072955341486	29.4934452865635	23.968546229246	0	31.7666953245784	31.3196819766885	38.9084271220656	9.72084147474726	5.45783610274134	0	25.1638863935936	8.95808925429818	3.23166253649749	1.22817570308146	9.31446344593218	9.03143626724515	4.55004936031858	1.56440093629207	0.304347826086956	31	3	8	0	0	0	1	2	3	6	3	8	9	0	0	0	3	4.6419	122.2241	7.39794000867204
CHEMBL551531	CCCC(Nc1cncc(-c2ccc(NC(=O)NCCN(C)C)c(OC)c2)n1)c1cccnc1	12.2031845705851	-0.281243745927465	12.2031845705851	0.092935415600667	0.391729534646219	463.586	430.322	463.269573296	180	0	0.318888991602362	-0.494554230253179	0.494554230253179	0.318888991602362	1.14705882352941	2	2.70588235294118	16.4664946412221	10.0450420870031	2.13675843651435	-2.18845561782588	2.30530202499202	-2.3401164959254	5.91094709749901	0.250302334818707	1.74298615449946	1060.1396248511	24.3382880464376	20.20728077957	20.20728077957	16.4947335982915	11.3628205006249	11.3628205006249	8.16075098477995	8.16075098477995	5.21085799705564	5.21085799705564	3.45941042950907	3.45941042950907	-3.72	39091643.5797605	24.9132831221238	12.5013057902631	7.14312843852857	200.538444169009	25.5871384966695	11.5673746111189	0	0	0	6.03111451233807	9.96795704189442	9.77851570501903	0	0	25.4772929595399	44.2787182853622	31.0466514467483	36.9266397831837	9.53140013787187	17.5363635648567	0	25.1686338976984	0	25.8072212746906	44.9282315264697	60.6826611204574	0	17.0068913198294	20.687228765819	16.2997862365904	5.74951183328391	0	60.1776141244872	0	0	31.3706727663876	55.1192096287604	0	11.2573794865455	0	104.3	0	4.79453718407182	0	12.072955341486	29.4934452865635	30.5133026351586	0	31.7666953245784	43.3911984732028	38.9084271220656	9.72084147474726	5.51416712125986	0	27.5805814824997	9.14914590674219	3.22189078517849	1.22303947379611	9.33775362863107	9.03596890445876	3.45501258257053	5.48244011486333	0.36	34	3	9	0	0	0	1	2	3	7	3	9	11	0	0	0	3	4.1836	135.1041	6
CHEMBL560994	CCCC(Nc1cncc(-c2ccc(NC(C)=O)c(OC)c2)n1)c1cccnc1	11.3520196045987	-0.153327079260798	11.3520196045987	0.106415467549125	0.589305868956807	391.475	366.275	391.20082504	150	0	0.220849540396017	-0.494555194899976	0.494555194899976	0.220849540396017	1.17241379310345	2.03448275862069	2.72413793103448	16.4664539147659	10.0450342433944	2.13084788131694	-2.18789666490951	2.3047502908229	-2.12020464192708	5.90576673972954	-0.113751349495168	1.85989527720442	962.426264600077	20.6396174336883	16.845853621697	16.845853621697	14.1008867481742	9.54861215301487	9.54861215301487	6.65776043681567	6.65776043681567	4.42878387138368	4.42878387138368	3.08951111401381	3.08951111401381	-3.48	3799739.2978698	20.259314325311	9.63539318333704	5.28220988752651	170.133921972008	15.3704401618127	11.5673746111189	0	5.90717972935151	0	0	14.7624942259662	4.98397852094721	0	0	25.4772929595399	30.1833743200078	24.8808758346138	36.9266397831837	9.53140013787187	17.4124287818701	0	14.9519355628416	0	32.7309584743812	17.7433747492902	60.6826611204574	0	17.0068913198294	15.3704401618127	11.5052490525186	5.74951183328391	0	27.9689128334707	4.79453718407182	0	38.2944099660782	55.1192096287604	0	11.2573794865455	0	89.03	0	4.79453718407182	0	11.9490205584995	22.948688880651	23.968546229246	6.92373719969062	31.7666953245784	24.3959447769979	33.5916385180593	9.72084147474726	5.40747116509961	0	24.6371618267958	6.2250417720122	3.28989821178521	1.10295911962596	9.61704373709986	9.04350588282582	3.6101257668308	1.56679251792472	0.272727272727273	29	2	7	0	0	0	1	2	3	6	2	7	8	0	0	0	3	4.4589	113.8324	5.30102999566398
CHEMBL550058	CCCC(Nc1cncc(-c2ccc(O)c(OC(C)C)c2)n1)c1cccnc1	10.0101068183398	-0.032852678528947	10.0101068183398	0.032852678528947	0.575032432468375	378.476	352.268	378.205576072	146	0	0.161474591786515	-0.504253936561554	0.504253936561554	0.161474591786515	1.10714285714286	1.96428571428571	2.67857142857143	16.4955785283755	10.0451197271404	2.1314561249549	-2.18818519827979	2.319246717752	-2.12001483377453	5.63996820865224	0.231758316051963	1.85623812055632	900.048419108665	19.9325106525018	16.4621691959227	16.4621691959227	13.5628819457134	9.55024931384382	9.55024931384382	6.91062127036542	6.91062127036542	4.23903577070717	4.23903577070717	2.96783447812773	2.96783447812773	-3.15	2216637.47111158	19.6071548952904	9.17034781071821	4.97015458404568	165.216771440552	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	9.96795704189442	4.98397852094721	0	0	19.4109258910782	50.0972157878507	17.9571386349231	30.2334223549709	9.84339034864076	5.81786277783503	0	14.9519355628416	0	45.7586620618202	5.31678860400633	60.6826611204574	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	0	26.1624293454306	0	0	45.2181471657688	55.1192096287604	0	11.2573794865455	0	80.16	0	5.10652739484071	0	17.8953190501802	17.2613026059674	23.968546229246	0	36.789631920224	26.1106850394559	28.274849914053	9.72084147474726	5.67094338732184	0	13.2687018238721	13.4804439887018	2.65913584259589	1.24107769242506	9.32278631070083	9.03212086747905	5.99145675357006	0	0.318181818181818	28	2	6	0	0	0	1	2	3	6	2	6	8	0	0	0	3	4.98470000000001	110.4055	5
CHEMBL550727	CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccc(Cl)cc1	9.77723083121476	0.091886103398099	9.77723083121476	0.091886103398099	0.566253569319649	383.879	361.703	383.140054624	140	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.14814814814815	1.92592592592593	2.62962962962963	35.4956917109721	10.0237513189675	2.12679584983567	-2.19299229528923	2.31070709638617	-2.11697249034525	6.30091034168095	0.373447891415231	1.86289352927185	900.183498576806	19.2254038713152	15.3155698042423	16.0714987502608	13.1008867481742	8.81802953173283	9.19599400474206	6.21333212071817	6.64976790119015	4.28187033429899	4.53384664963847	2.89599611487552	3.02198427254526	-2.79	1428611.4938182	18.9850186654586	8.73202977491528	4.68477218632348	163.570505457694	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	37.0782328497724	42.3161084569311	10.5860848054383	31.2392535085001	9.84339034864076	17.4188026680675	0	9.96795704189442	0	25.8072212746906	12.4265861452839	65.4443414278958	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	11.6009398902325	22.1842819780127	0	0	31.3706727663876	54.8582566224574	5.02263331374133	11.2573794865455	0	67.27	0	5.10652739484071	0	11.7913526624319	17.2613026059674	28.9911795429873	7.10979754127753	30.592788348611	24.2654682738464	22.2084828455914	16.3378028440326	5.17674230452185	6.00724859878557	8.98679535497326	13.9652216343274	2.67013404656578	1.18043041046548	13.0725949379304	5.38589985011537	2.14823477444798	1.51780919897803	0.238095238095238	27	2	5	0	0	0	2	1	3	5	2	6	7	0	0	0	3	5.4645	108.4085	4.69897000433602
CHEMBL551204	CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccc(OC)cc1	9.79557188059748	0.093522535748817	9.79557188059748	0.093522535748817	0.584304566533274	379.46	354.26	379.18959166	146	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.03571428571429	1.82142857142857	2.5	16.4747409381762	10.0206682111879	2.12912491325646	-2.19511422302827	2.3113808050812	-2.1177755957338	5.63960852048276	0.373447863739663	1.8489393082392	913.155473698503	19.9325106525018	16.345853621697	16.345853621697	13.6388915506349	9.24141973092402	9.24141973092402	6.43494063610962	6.43494063610962	4.52766720051272	4.52766720051272	3.03712618127258	3.03712618127258	-3.28	2485298.64569964	19.4807165907705	9.08083937327049	4.51557863573491	164.745726574716	19.8970419064471	11.5673746111189	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	25.4772929595399	42.3161084569311	5.563451491697	38.3490510497776	14.5802533024408	5.81786277783503	0	9.96795704189442	0	25.8072212746906	19.5363836865614	60.4217081141544	0	28.5059149863972	14.7905145116064	5.81786277783503	17.2485354998517	0	29.2940795192902	0	0	31.3706727663876	54.8582566224574	0	11.2573794865455	0	76.5	0	5.10652739484071	0	11.7913526624319	17.2613026059674	24.1546065708329	12.6732490329745	37.7025858898885	12.1327341369232	29.3572384615674	14.4577044285473	10.4348903088413	0	9.01871551051295	13.2843421942785	2.69141121216112	2.02466097489643	13.3002598588188	5.40652986371827	2.15577935606664	3.18341072070599	0.272727272727273	28	2	6	0	0	0	2	1	3	6	2	6	8	0	0	0	3	4.8197	109.9505	5.52287874528034
CHEMBL561875	CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(Cl)c1	9.77874466401065	0.090236018643618	9.77874466401065	0.090236018643618	0.566253569319649	383.879	361.703	383.140054624	140	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.18518518518519	2.03703703703704	2.77777777777778	35.4956917159745	10.0234037756912	2.13004128859224	-2.19433121084677	2.31165517497747	-2.11773365710727	6.30164389358261	0.373447889488992	1.87667831580534	917.433498576806	19.2254038713152	15.3155698042423	16.0714987502608	13.1008867481742	8.81802953173283	9.19599400474206	6.21678644441211	6.6532222248841	4.26053901649151	4.49563611927925	2.92424712396037	3.12297457837544	-2.79	1407069.35460737	18.9850186654586	8.73202977491528	4.68477218632348	163.570505457694	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	37.0782328497724	42.3161084569311	10.5860848054383	31.2392535085001	9.84339034864076	17.4188026680675	0	9.96795704189442	0	25.8072212746906	12.4265861452839	65.4443414278958	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	11.6009398902325	22.1842819780127	0	0	31.3706727663876	54.8582566224574	5.02263331374133	11.2573794865455	0	67.27	0	5.10652739484071	0	11.7913526624319	22.2839359197087	23.968546229246	7.10979754127753	30.592788348611	18.1991012053848	28.274849914053	16.3378028440326	5.17658660450351	6.15062319098524	8.98323284972425	13.9537151759111	2.62323644399688	1.16747355280125	13.0441569284599	5.3524875672134	2.14290615122915	1.51669264628639	0.238095238095238	27	2	5	0	0	0	2	1	3	5	2	6	7	0	0	0	3	5.4645	108.4085	6
CHEMBL562807	CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(F)c1	13.6080213832117	-0.257938674922385	13.6080213832117	0.065181563366087	0.618360718721053	367.424	345.248	367.169605164	140	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.18518518518519	2.03703703703704	2.77777777777778	19.142145792728	10.0212586990966	2.13227223589634	-2.19266476445252	2.30992589890652	-2.12017770296276	5.63943095935259	0.373447845015478	1.87667831580534	917.433498576806	19.2254038713152	15.3155698042423	15.3155698042423	13.1008867481742	8.81802953173283	8.81802953173283	6.21678644441211	6.21678644441211	4.26053901649151	4.26053901649151	2.92424712396037	2.92424712396037	-3.15	1407069.35460737	18.6354419747913	8.48810546422896	4.52563091635354	157.432774633738	15.1601789526471	11.6350836188809	11.4990236665678	0	0	0	4.98397852094721	9.37439356862203	0	0	25.4772929595399	42.3161084569311	5.563451491697	31.2392535085001	14.2338053963156	5.81786277783503	0	9.96795704189442	0	25.8072212746906	12.4265861452839	66.2389289552003	0	22.7564031531133	10.0536515578064	10.2082778255098	11.4990236665678	0	22.1842819780127	0	5.8172208410459	31.3706727663876	54.8582566224574	0	11.2573794865455	0	67.27	0	9.49694244251552	0	17.6085735034778	17.2613026059674	23.968546229246	19.2425316782008	36.6591554170726	6.06636706846161	22.2084828455914	4.73686295380005	18.7615968108579	0	8.87445798689846	13.111565667412	2.29328102561553	0.780152448816945	11.5345074029013	5.06544501871251	2.08214226234026	1.49685137644512	0.238095238095238	27	2	5	0	0	0	2	1	3	5	2	6	7	0	0	0	3	4.9502	103.3565	6.22184874961636
CHEMBL559114	CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(OC)c1	9.79964035562062	0.09215138044909	9.79964035562062	0.09215138044909	0.584304566533274	379.46	354.26	379.18959166	146	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.07142857142857	1.92857142857143	2.67857142857143	16.4747460834578	10.018878152343	2.13396324242692	-2.19765999801056	2.31278707998791	-2.11927741356294	5.63969897268904	0.37344779057305	1.87351675257605	930.405473698502	19.9325106525018	16.345853621697	16.345853621697	13.6388915506349	9.24141973092401	9.24141973092401	6.43839495980357	6.43839495980357	4.50565967233601	4.50565967233601	3.05917543540559	3.05917543540559	-3.28	2465952.75017516	19.4807165907705	9.08083937327049	4.51557863573491	164.745726574716	19.8970419064471	11.5673746111189	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	25.4772929595399	42.3161084569311	5.563451491697	38.3490510497776	14.5802533024408	5.81786277783503	0	9.96795704189442	0	25.8072212746906	19.5363836865614	60.4217081141544	0	28.5059149863972	14.7905145116064	5.81786277783503	17.2485354998517	0	29.2940795192902	0	0	31.3706727663876	54.8582566224574	0	11.2573794865455	0	76.5	0	5.10652739484071	0	11.7913526624319	17.2613026059674	29.7180580625299	7.10979754127753	37.7025858898885	18.1991012053848	23.2908713931058	14.4577044285473	10.5416020400124	0	9.02267172146636	13.2875067104959	2.65566509356778	2.00894796521548	13.262869049672	5.37957767177374	2.15245476234026	3.18870498545605	0.272727272727273	28	2	6	0	0	0	2	1	3	6	2	6	8	0	0	0	3	4.8197	109.9505	5
CHEMBL564965	CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccnc1	9.76121792945095	0.095440927694681	9.76121792945095	0.095440927694681	0.664423546867837	350.422	328.246	350.174275944	134	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.15384615384615	2.03846153846154	2.76923076923077	16.4740255721827	10.0451354876137	2.12589290638268	-2.18687833995778	2.30847874688569	-2.11944822604035	5.63926966924267	0.373447892396404	1.86480131367511	855.439847444007	18.3551603833121	14.8848189267331	14.8848189267331	12.7070398980568	8.56809480553292	8.56809480553292	5.94813949541893	5.94813949541893	4.09627976628252	4.09627976628252	2.78300156551982	2.78300156551982	-3.15	1010210.92832083	17.665921687064	8.28984124940818	4.08415472608435	152.486887211759	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	9.96795704189442	4.98397852094721	0	0	19.4109258910782	36.2497413884695	17.9571386349231	31.2392535085001	9.84339034864076	5.81786277783503	0	14.9519355628416	0	25.8072212746906	12.4265861452839	60.6826611204574	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	0	27.1682604989599	0	0	31.3706727663876	55.1192096287604	0	11.2573794865455	0	80.16	0	5.10652739484071	0	11.7913526624319	17.2613026059674	23.968546229246	7.10979754127753	36.789631920224	12.2632106400747	33.2588284350002	4.73686295380005	5.17094338732184	0	13.1745895021957	13.213324647138	2.64519460586245	1.19148407102588	9.23171267312369	9.03782899368723	2.14868137798652	1.51957407499199	0.25	26	2	6	0	0	0	1	2	3	6	2	6	7	0	0	0	3	4.2061	101.1935	6.52287874528034
CHEMBL550049	CCCC(Nc1cncc(-c2ccc(O)c(OCC)c2)n1)c1cccnc1	9.89232904056206	0.113357594361348	9.89232904056206	0.113357594361348	0.608122231725502	364.449	340.257	364.189926008	140	0	0.161062491126874	-0.504254133694199	0.504254133694199	0.161062491126874	1.11111111111111	2	2.74074074074074	16.4842925936441	10.0451308295439	2.12731190315858	-2.18716547772366	2.31237156720861	-2.11953082609935	5.63958215440493	0.318079259149751	1.85563003761328	871.065391401657	19.0622671644987	15.5919257079196	15.5919257079196	13.2070398980568	9.15562843085041	9.15562843085041	6.17702805207922	6.17702805207922	4.17620624774824	4.17620624774824	2.89061720039706	2.89061720039706	-3.15	1618454.70890634	18.6354419747913	8.98221657070989	4.7251939911213	158.851829326155	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	9.96795704189442	4.98397852094721	0	0	19.4109258910782	43.1734785881601	17.9571386349231	30.7363379317355	9.84339034864076	5.81786277783503	0	14.9519355628416	0	32.7309584743812	11.9236705685193	60.6826611204574	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	0	26.6653449221952	0	0	38.2944099660782	55.1192096287604	0	11.2573794865455	0	80.16	0	5.10652739484071	0	11.7913526624319	23.8681845704803	23.968546229246	0	36.789631920224	19.1869478397653	28.274849914053	9.72084147474726	5.4626100539885	0	13.2286373835387	13.3556085977553	2.66483893099378	1.24782023357732	9.30277272224318	9.06140280897974	4.50964260225679	0	0.285714285714286	27	2	6	0	0	0	1	2	3	6	2	6	8	0	0	0	3	4.5962	105.8105	6
CHEMBL4088886	CCCC=C(/C(C)=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1	10.0797551210137	0.111966420240681	10.0797551210137	0.111966420240681	0.548087487585975	398.499	368.259	398.20932406	156	0	0.202799030430112	-0.504240214034798	0.504240214034798	0.202799030430112	0.896551724137931	1.51724137931034	2	16.530293353181	9.94674266342879	2.15780953499054	-2.1641240148977	2.41194388798921	-1.97523192506736	5.85350937140429	0.324012777953608	2.55454245206439	871.134299108485	21.3885405781318	18.0358722040559	18.0358722040559	13.9806254679366	9.54721142605985	9.54721142605985	6.57912596763724	6.57912596763724	4.6237900497777	4.6237900497777	3.15631793372109	3.15631793372109	-3.08	2425186.12792863	22.2116571913037	10.4603689744098	5.25325050850592	172.737011304175	24.0539792100409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	31.562966104746	59.8831391399956	0	28.4391901651101	24.0539792100409	11.6491246369032	0	0	0	26.6891176452333	28.4391901651101	53.1078629626052	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	33.5457175599508	0	0	37.8160206286273	41.9809599792112	0	11.6491246369032	0	57.15	0	5.10652739484071	0	5.74951183328391	22.9980473331356	35.1147552893845	7.10979754127753	33.4621267607558	31.1988585119093	12.9997573065245	18.9474518152002	21.5968470642764	0	0	10.0797551210137	3.98034672356597	2.34785568866821	9.25428564075615	6.20367631253093	4.19030123609489	6.34693221309376	0.333333333333333	29	1	5	0	0	0	2	0	2	5	1	5	9	0	0	0	2	5.71360000000001	117.2928	5.34563090902471
CHEMBL4100454	CCCCC(=O)c1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cn1CC	12.881491739022	-0.925112802802843	12.881491739022	0.148314791194256	0.291073397154512	449.679	406.335	449.329379616	180	0	0.178713271807023	-0.377625461330555	0.377625461330555	0.178713271807023	0.96969696969697	1.63636363636364	2.15151515151515	16.2823489437301	9.70596962473105	2.32987428548774	-2.32316073563411	2.4022617379677	-2.2562621959438	5.94608812364633	0.093029079546726	2.51856773080403	994.034428489493	24.6480536021256	21.8462810769043	21.8462810769043	15.733189642757	12.8402313120786	12.8402313120786	9.23436966743961	9.23436966743961	7.41865383135221	7.41865383135221	4.67952044273338	4.67952044273338	-2.31	16997323.2783247	26.9384625186743	11.7065514445198	5.79241366485158	201.161452765202	9.67362704263206	5.60105081098369	5.78324494636494	0	0	0	4.79453718407182	0	0	0	65.0131103960136	74.7746711260255	30.1408635615454	5.69392799484846	9.90106457891253	5.78324494636494	0	4.56709964779136	0	110.972709444609	0	58.410045807096	0	11.8408686377113	0	0	0	0	21.0579227999807	11.9597468753094	18.7646058374019	119.230445704334	30.4623118454595	0	0	0	42.23	5.60105081098369	9.90106457891253	0	11.1982354157617	19.262464868778	49.0488738758591	11.126902983394	0	13.8474743993812	81.4889661294153	0	2.12145785831933	0	12.881491739022	10.5365895863399	4.32747262053397	6.54345766377266	8.65913082458266	7.91610391587437	15.5142957915551	0	0.566666666666667	33	1	3	0	0	0	1	1	2	3	1	3	11	0	0	0	2	7.19802000000001	138.9123	4.31767438133219
CHEMBL464520	CCCCC/C=C\C[C@@]1(O)C=C(Br)C(=O)/C1=C/C=C/CCCC(=O)OC	12.2804174227848	-1.27030803573598	12.2804174227848	0.188802085393896	0.220681881136752	425.363	396.131	424.124921508	144	0	0.305013397995167	-0.468995291819484	0.468995291819484	0.305013397995167	1.23076923076923	1.96153846153846	2.65384615384615	79.9187317910764	9.9184676800875	2.39269543069203	-2.1959737259024	2.36201500230276	-2.26583065676059	9.11761743552286	-0.140228040774245	2.62061630980795	601.132334977013	19.4160027945567	15.6708788045309	17.2568753436456	12.4417061142455	9.18819359796337	9.98119186752072	6.39382034931937	7.24815724849389	4.2418482476146	4.83088679114566	2.68691299605357	3.27920239227552	-1.46	441158.272442358	22.580749796251	12.0223925411622	7.42090331066504	164.372220820927	9.84339034864076	5.60105081098369	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	50.1454809797121	47.6892504964873	18.4147477759213	11.5921700954822	19.4324647167844	27.6824941322661	0	0	0	63.8913609940824	7.10979754127753	46.5115977252772	0	0	0	0	0	15.9299438979493	29.5699259814187	14.3259373219437	0	58.2903101830987	46.5115977252772	0	0	0	63.6	5.60105081098369	14.6956017629844	0	11.7525502343168	35.738763575978	12.841643245852	19.9514407871295	18.2280603205016	12.1520402136678	33.6665641582739	0	4.98155994962358	3.23178370695593	23.3271260678622	10.8601210895286	-0.902899604770997	-0.414769775167301	0	17.5448772009731	2.16560777623868	1.37326025542288	0.523809523809524	26	1	4	1	0	1	0	0	0	4	1	5	11	0	0	0	1	4.9315	107.9558	5.2518119729938
CHEMBL462889	CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC	12.1953479783404	-1.35537748018042	12.1953479783404	0.05298540227743	0.242398627762286	380.912	351.68	380.175437088	144	0	0.305013397995167	-0.468995291819484	0.468995291819484	0.305013397995167	1.23076923076923	1.96153846153846	2.65384615384615	35.4957052534381	9.91844795168967	2.39562311526069	-2.19526767581917	2.35409708600032	-2.26585550225509	6.46360285063498	-0.140228055951792	2.62061630980795	601.132334977013	19.4160027945567	15.6708788045309	16.4268077505494	12.4417061142455	9.18819359796337	9.5661580709726	6.39382034931937	6.80102047605998	4.2418482476146	4.52259998596595	2.68691299605357	2.96921417892619	-1.65	441158.272442358	22.391067761807	11.8677079279321	7.3028448465885	160.807939442168	9.84339034864076	5.60105081098369	0	5.78324494636494	0	5.96930528795185	9.58907436814364	0	0	0	61.7464208699446	31.7593065985379	18.4147477759213	12.1420838933911	19.4324647167844	23.3534901245493	0	0	0	63.8913609940824	7.10979754127753	47.0615115231862	0	0	0	0	0	11.6009398902325	29.5699259814187	14.3259373219437	0	58.2903101830987	47.0615115231862	0	0	0	63.6	5.60105081098369	14.6956017629844	0	22.3579411164996	25.683286491704	12.841643245852	26.0274608939634	12.1520402136678	18.2280603205016	11.6606001534907	11.6009398902325	4.57884460907454	5.94762896171783	23.232604462924	10.8586620473615	-1.07303849365989	-0.577253195226478	0	17.0389674263186	2.15615561574485	1.36520634352282	0.523809523809524	26	1	4	1	0	1	0	0	0	4	1	5	11	0	0	0	1	4.77540000000001	104.8818	6.09691001300806
CHEMBL452213	CCCCC/C=C\C[C@@]1(O)C=C(I)C(=O)/C1=C/C=C/CCCC(=O)OC	12.3197924227848	-1.23093303573598	12.3197924227848	0.118802085393896	0.151679522774241	472.363	443.131	472.111057408	144	0	0.305013397995167	-0.468995291819484	0.468995291819484	0.305013397995167	1.23076923076923	1.96153846153846	2.65384615384615	126.912704559051	9.91847211471855	2.39213190774191	-2.19611131705151	2.36440408557052	-2.26582478065865	14.1157942822957	-0.140228030515617	2.62061630980795	601.132334977013	19.4160027945567	15.6708788045309	17.8283770957072	12.4417061142455	9.18819359796337	10.2669427435515	6.39382034931937	7.55601103170686	4.2418482476146	5.04314233607121	2.68691299605357	3.49262935716494	-1.21	441158.272442358	22.830338846309	12.2264967448678	7.57713459522447	169.76651133633	9.84339034864076	5.60105081098369	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	50.1454809797121	54.350177225606	18.4147477759213	10.6896328507152	19.4324647167844	34.3434208613848	0	0	0	63.8913609940824	7.10979754127753	45.6090604805102	0	0	0	0	0	22.5908706270681	29.5699259814187	14.3259373219437	0	58.2903101830987	45.6090604805102	0	0	0	63.6	5.60105081098369	14.6956017629844	0	11.7525502343168	34.836226331211	12.841643245852	19.9514407871295	18.2280603205016	34.7429108407358	17.7366202603246	0	5.14343494962358	1.97473533189471	23.3708760678622	10.8853210895286	-0.824149604770997	-0.339563163597053	0	17.7790411538132	2.16998277623868	1.37698806607377	0.523809523809524	26	1	4	1	0	1	0	0	0	4	1	5	11	0	0	0	1	4.9716	113.0488	5.4089353929735
CHEMBL462904	CCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC	11.9777553857478	-1.21359507277301	11.9777553857478	0.151765048356859	0.263388456514609	346.467	316.227	346.21440944	138	0	0.305013397995167	-0.468995291819484	0.468995291819484	0.305013397995167	1.2	1.96	2.68	16.522996940481	9.91847863852608	2.35114118815775	-2.19823645758487	2.29984598809651	-2.26546838180705	6.08781407157708	-0.140228012988161	2.51242766852363	554.243357843487	18.5457593065536	15.3702646007113	15.3702646007113	12.0310225117225	9.08254469479209	9.08254469479209	6.27000510956679	6.27000510956679	4.19069011186625	4.19069011186625	2.63073341227486	2.63073341227486	-1.94	312018.97969409	21.1033651344319	11.5859332448848	7.65205491742147	150.504673215286	9.84339034864076	5.60105081098369	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	50.1454809797121	37.8353267053718	18.4147477759213	7.10979754127753	19.4324647167844	11.7525502343168	0	0	0	63.8913609940824	7.10979754127753	48.1052452779064	0	0	0	0	0	0	29.5699259814187	14.3259373219437	0	58.2903101830987	48.1052452779064	0	0	0	63.6	5.60105081098369	14.6956017629844	0	11.7525502343168	24.8355693988473	19.262464868778	26.0274608939634	18.2280603205016	12.1520402136678	17.7366202603246	0	4.5803336152984	0	22.9921953209997	10.7092877561952	-0.815515345511738	-0.37211290341952	0	19.112366957372	2.16806128863537	1.37538331043055	0.523809523809524	25	1	4	1	0	1	0	0	0	4	1	4	11	0	0	0	1	4.2089	100.0858	5.14266750356873
CHEMBL464519	CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC	12.3279443502225	-1.04114136906931	12.3279443502225	0.152922455764266	0.20822732936585	388.504	356.248	388.224974124	154	0	0.305013397995167	-0.468995291819484	0.468995291819484	0.305013397995167	1.10714285714286	1.85714285714286	2.53571428571429	16.5545204013334	9.9117973715923	2.40709301820348	-2.26815296723295	2.34354919890074	-2.33086607683587	6.09241118244165	-0.148978709229735	2.78661121802646	653.903833968645	20.8302163569298	17.2395475861391	17.2395475861391	13.4475247311589	9.97131033273791	9.97131033273791	6.82888284933409	6.82888284933409	4.49160143864681	4.49160143864681	3.0019899913635	3.0019899913635	-2.43	1196216.52048282	23.6091083300743	12.8673408211067	8.0709270693564	167.715391021434	9.4737259076001	0	11.3842957573486	0	0	11.9386105759037	14.3836115522155	0	0	0	50.1454809797121	37.8353267053718	25.3384849756119	7.10979754127753	23.8573374598156	17.7218555222686	0	0	0	70.815098193773	7.10979754127753	48.1052452779064	0	0	0	0	0	0	30.4327038745299	23.8573374598156	0	65.2140473827893	48.1052452779064	0	0	0	69.67	11.5703560989355	14.3836115522155	0	11.7525502343168	31.2563910217733	12.841643245852	32.9511980936541	18.2280603205016	12.1520402136678	17.7366202603246	4.73686295380005	10.1744909428132	0	35.0878044194891	0	-0.591950530696923	-0.81198272663218	0	19.1771902647431	3.5119076929025	1.3692066040478	0.521739130434783	28	0	5	1	0	1	0	0	0	5	0	5	12	0	0	0	1	4.7797	109.633	5.45593195564972
CHEMBL3086346	CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3c[nH]nc32)C1=O	13.2189195168808	-0.703546219318	13.2189195168808	0.151604807046275	0.603171665752952	356.466	328.242	356.209992756	140	0	0.224632950823098	-0.478031408087388	0.478031408087388	0.224632950823098	1.19230769230769	1.92307692307692	2.61538461538462	16.5100912728527	9.728772222579	2.45218458854587	-2.36444177502433	2.45272610141796	-2.3584865337746	6.36647602019755	-0.121357742261614	1.92578152848061	808.977460511005	19.1125196961929	16.3621929112035	16.3621929112035	12.1875058222613	9.47907088658676	9.47907088658676	8.40995018981678	8.40995018981678	5.46721639926304	5.46721639926304	3.81886536935392	3.81886536935392	-2.17	618052.875778866	18.6160292639761	6.52611350660424	3.03876433021625	154.443344207169	4.73686295380005	11.2949788058321	11.5424098180211	5.78324494636494	0	0	14.6877561764447	0	5.09868180830104	0	46.4544980907759	31.7593065985379	17.3333995933793	5.57310453006927	14.3259373219437	17.1395944227991	0	10.1973636166021	5.41499046939678	72.3238449240668	0	34.8625125667179	0	0	0	0	0	0	21.763853509332	19.9269881329274	5.41499046939678	77.9801735996286	23.6051330801724	0	5.57310453006927	0	72.05	5.60105081098369	9.58907436814364	0	28.3137497638521	11.2670325249177	24.825916360475	18.9176633526859	6.19684357161308	27.6949487987625	17.1211008162927	4.73686295380005	6.02207104543685	0	26.0777219109254	7.01085947724429	1.1025861591484	-0.221636196145125	0	8.65231623604629	10.0227480340106	0	0.571428571428571	26	1	5	1	1	2	0	1	1	4	1	5	6	0	0	0	3	4.4609	100.2557	4.82390874094432
CHEMBL4475592	CCCCCCCC/C=C\CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	15.2336688346965	-1.29782944021169	15.2336688346965	0.098913182088724	0.140131101972177	595.8	545.4	595.3785353	236	0	0.340723078679381	-0.477497022833902	0.477497022833902	0.340723078679381	0.883720930232558	1.48837209302326	2.09302325581395	19.1422211479227	10.0711931308743	2.28653864608134	-2.36157800351176	2.37911774432301	-2.48592296519998	5.93330569570656	-0.13115087540249	1.15158706140445	1308.38970929971	30.6058727599392	25.9978009652694	25.9978009652694	20.9010859031649	16.6974530467047	16.6974530467047	12.3383874324301	12.3383874324301	8.89693482662447	8.89693482662447	6.10995293114333	6.10995293114333	-3.16	5958345323.10022	32.7475525635091	16.6235934107348	9.41132793679786	255.293919549503	19.473446504333	11.3806723327429	0	11.335970121252	0	5.96930528795185	9.58907436814364	9.18495223174664	0	0	70.4423503967665	57.0784854974053	50.2247558618021	11.2040869922998	19.0860168106592	28.466796224068	0	9.46700937864183	0	115.698723995655	31.0789353545008	52.0856178309193	0	0	10.328700122751	10.0778013223584	0	0	52.6290474144362	4.79453718407182	5.8172208410459	126.056712671424	35.2761551062759	0	10.9029249320811	0	82.85	17.2153165208983	19.4901389470562	4.39041504767482	22.8986962646613	43.8039342388761	38.5249297375561	70.0506052464088	6.06636706846161	14.3669191094923	19.0757774133584	0	17.0500263764584	0	40.9565593297368	9.56310517456664	-0.022089512780234	-1.67043093295762	2.99272828513985	24.4388340979952	4.35793384850769	0	0.628571428571429	43	1	7	1	1	2	1	1	2	5	1	8	18	1	1	2	4	7.85980000000001	171.6413	5.11350927482752
CHEMBL8483	CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	11.6669434560249	-0.565865141723069	11.6669434560249	0.048682891366423	0.361181471496275	297.395	270.179	297.194008344	120	0	0.328269123724353	-0.464062228985693	0.464062228985693	0.328269123724353	1.14285714285714	1.80952380952381	2.42857142857143	16.5406149092791	10.0550584631177	2.27651459916674	-2.07764618230027	2.0964999711562	-2.38259258825428	5.98918700396519	-0.141521802250587	2.01899022373989	354.186139083377	15.5017892321836	12.9885180240971	12.9885180240971	10.1302289553358	8.1085372281424	8.1085372281424	5.66304437457278	5.66304437457278	3.68747829543293	3.68747829543293	2.41900906641919	2.41900906641919	-1.39	49981.4633337891	17.660994390617	10.3531644141053	7.82828234498769	126.355525303496	10.0536515578064	11.8250857755129	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	45.4486669372467	6.42082162292601	12.841643245852	13.0277035874389	19.1204745060155	17.6597299636683	0	5.31678860400633	0	77.1737942580987	6.60688196451292	0	0	0	5.31678860400633	0	0	0	30.3084527573292	19.1204745060155	0	71.1319534289507	0	0	0	0	72.47	12.0111461170998	14.3836115522155	0	18.1112462986425	19.4485252103649	19.262464868778	25.683286491704	0	0	12.240525803697	4.73686295380005	4.75244737764205	0	34.4819429553004	2.5499722553396	0	-0.817503238100036	-0.565865141723069	8.89986043822659	2.53247868664782	0	0.8125	21	1	5	0	1	1	0	0	0	4	1	5	11	0	1	1	1	2.518	79.7407	4.64762450499948
CHEMBL3775978	CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1	12.4166920313021	-0.150129790834886	12.4166920313021	0.150129790834886	0.07670104689728	553.787000000001	506.411	553.355594364	218	0	0.310677743299035	-0.492264050682902	0.492264050682902	0.310677743299035	0.707317073170732	1.29268292682927	1.92682926829268	16.5357167832966	9.90093573911048	2.13628626400375	-2.16586178172017	2.33589664032432	-2.2452352727595	5.97570325752766	-0.134042506655906	1.40514148895568	1209.31282440362	28.7022490771165	25.0770069029683	25.0770069029683	20.1353615907848	15.6679331979677	15.6679331979677	11.1573803580846	11.1573803580846	7.95885229989504	7.95885229989504	5.54738733215055	5.54738733215055	-3.37	2408677435.75386	30.5854173502507	16.7881106638975	9.89469188850807	246.932503748708	9.4737259076001	18.1059056310807	0	0	0	5.96930528795185	9.6944469149223	0	0	0	100.045970553401	91.3777466893698	12.9655780288386	0	14.2682630916719	17.1155143480904	0	4.89990973085048	0	78.0556906286414	26.2411511822506	95.553126365092	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	37.110366201053	4.79453718407182	0	94.7460451037323	78.8627718900009	0	11.1462090601385	0	38.77	0	4.79453718407182	0	5.96930528795185	18.7772154207228	41.8359189985118	69.1718201940735	0	18.1991012053848	79.4110548148479	9.4737259076001	11.7170715612905	0	14.8839301399384	0	5.7354148889286	1.34342675799279	26.8158418082889	11.3707854464916	8.46686273040248	0	0.432432432432432	41	0	4	0	1	1	3	0	3	4	0	4	16	0	1	1	4	9.1863	170.329999999999	5.08196966321512
CHEMBL575171	CCCCCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	15.2155221616964	-1.29594775590651	15.2155221616964	0.101544870196216	0.202144627518951	569.762	521.378	569.362885236	226	0	0.340723078679381	-0.477497022833902	0.477497022833902	0.340723078679381	0.853658536585366	1.41463414634146	1.95121951219512	19.1422206296319	10.0420343193802	2.28649714447882	-2.36158015246359	2.37909375912015	-2.485923041051	5.93327590635962	-0.131150708735964	1.18742314552311	1231.18897893664	29.1916591975661	24.8431004268901	24.8431004268901	19.9010859031649	16.0476231324436	16.0476231324436	11.996739423636	11.996739423636	8.73868653616061	8.73868653616061	6.05698005694403	6.05698005694403	-2.9	2254344043.84667	31.0448203598132	15.3625245852676	8.55368767556016	243.253638352894	19.473446504333	11.3806723327429	0	11.335970121252	0	5.96930528795185	9.58907436814364	9.18495223174664	0	0	83.9735966748028	31.3951990057012	50.2247558618021	11.2040869922998	19.0860168106592	28.466796224068	0	9.46700937864183	0	115.698723995655	31.0789353545008	39.9335776172515	0	0	10.328700122751	10.0778013223584	0	0	52.6290474144362	4.79453718407182	5.8172208410459	126.056712671424	23.1241148926081	0	10.9029249320811	0	82.85	17.2153165208983	19.4901389470562	4.39041504767482	22.8986962646613	43.8039342388761	25.683286491704	82.8922484922608	6.06636706846161	14.3669191094923	6.92373719969062	0	17.0334849615855	0	40.919527428797	9.55747073493754	-0.010751365750073	-1.65547149561733	3.00008468308618	20.4352667491097	4.38705497051823	0	0.666666666666667	41	1	7	1	1	2	1	1	2	5	1	8	17	1	1	2	4	7.30360000000001	162.5013	4.29157909986529
CHEMBL1797159	CCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]	12.2294552713294	0	12.2294552713294	0	0.2125213456791	480.519	435.159	480.25766206	156	0	0.222477725358867	-1	1	0.222477725358867	0.730769230769231	1.11538461538462	1.53846153846154	126.904000222097	10.0421988779873	2.26059704952444	-2.38650330047728	2.13858712138327	-2.99600535332735	5.75691681829808	-0.893621642545622	6.24998894939534E-06	337.033948939306	18.3826225997371	17.9085620158309	20.0660603070072	12.0496420362876	11.147729369829	11.147729369829	8.75637244242666	8.75637244242666	5.79739132078799	5.79739132078799	3.70795704727824	3.70795704727824	0.16	281229.439169899	26.16	16.1451402599047	13.3468611382553	180.432157620309	33.3595807138072	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	83.9735966748028	6.42082162292601	6.42082162292601	40.2743695890047	33.2542081670285	5.90717972935151	0	4.89990973085048	0	96.8152399206548	40.2743695890047	0	0	0	23.9766401252621	0	0	0	55.5644899069013	4.79453718407182	0	96.8152399206548	0	0	0	0	20.31	0	4.79453718407182	0	23.9766401252621	5.90717972935151	43.5036997271969	77.0498594751121	0	0	25.9189908958955	0	1.05805555555556	0	14.3167674269408	0	0	0.391456482426017	0	18.5021862553426	6.38176748328984	4.51643346311181	0.954545454545455	26	0	3	0	1	1	0	0	0	1	0	4	14	0	1	1	1	2.3903	108.7344	6.31875876262441
CHEMBL1922157	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	12.8982444552129	-0.779474323700016	12.8982444552129	0.08208817479601	0.154631292650851	525.73	478.354	525.345423604	210	0	0.305684401864538	-0.458510468181138	0.458510468181138	0.305684401864538	0.947368421052632	1.57894736842105	2.26315789473684	16.6969052847064	9.7275309353168	2.50400104764512	-2.45142213863325	2.49984963902364	-2.51017336716765	5.69647007734914	-0.156851800538923	1.06450774112	974.84175663698	26.321415709563	23.2967942985406	23.2967942985406	18.6521983431904	15.4002286505043	15.4002286505043	11.774669744457	11.774669744457	8.99548147591191	8.99548147591191	6.97124314322868	6.97124314322868	-2.05	645751871.982654	27.5143772487825	13.3410909164672	6.38991469041906	228.263195658471	19.3171162562409	12.2079327754966	11.4990236665678	6.79294230609983	0	5.96930528795185	9.6944469149223	0	0	0	95.6227213117059	36.1012803661692	31.4700813100605	0	24.1116534403127	5.96930528795185	0	4.89990973085048	0	133.948497600299	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	47.5632147303	16.0761565437844	0	120.280870573136	23.7818587738264	0	0	0	68.23	12.2079327754966	9.90106457891253	0	24.721994469361	6.42082162292601	49.414452838868	81.7655938739524	0	6.07602010683388	23.9563810674643	14.2105888614001	17.3334262596326	0	15.3567937642442	11.0518577237109	3.58223175423164	1.25930155050734	4.30993242737272	18.6207720577175	4.31901779591646	0	0.71875	38	1	6	1	3	4	1	0	1	6	1	6	15	0	1	1	5	6.78080000000001	148.4028	4.53760200210104
CHEMBL1922158	CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	12.9308002831735	-0.780017664612866	12.9308002831735	0.08263151570886	0.121957265591645	553.784	502.376	553.376723732	222	0	0.305684401864538	-0.458510468181138	0.458510468181138	0.305684401864538	0.9	1.5	2.15	16.6969086400766	9.72753092447351	2.50406616159127	-2.45142213939538	2.49996621281113	-2.51017337235386	5.69648118580844	-0.156852135521201	1.00920310094747	1006.2913554593	27.7356292719361	24.7110078609137	24.7110078609137	19.6521983431904	16.4002286505043	16.4002286505043	12.4817765256436	12.4817765256436	9.49548147591191	9.49548147591191	7.32479653382195	7.32479653382195	-2.05	1709612088.36845	29.4426390887614	14.7239649631818	7.22704927543149	240.993079887265	19.3171162562409	12.2079327754966	11.4990236665678	6.79294230609983	0	5.96930528795185	9.6944469149223	0	0	0	108.464364557558	36.1012803661692	31.4700813100605	0	24.1116534403127	5.96930528795185	0	4.89990973085048	0	146.790140846151	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	47.5632147303	16.0761565437844	0	133.122513818988	23.7818587738264	0	0	0	68.23	12.2079327754966	9.90106457891253	0	24.721994469361	6.42082162292601	49.414452838868	94.6072371198044	0	6.07602010683388	23.9563810674643	14.2105888614001	17.3585887198719	0	15.3915164369042	11.0715762681535	3.58486701743165	1.26172984139042	4.31357217008972	21.5241311244145	4.32735175507748	0	0.735294117647059	40	1	6	1	3	4	1	0	1	6	1	6	17	0	1	1	5	7.56100000000001	157.6368	4.58502665202918
CHEMBL372764	CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1	11.9987306079615	-4.14957607483882	11.9987306079615	0.208075756613058	0.111353797201477	461.668	409.252	461.363395774	186	0	0.267642888520276	-0.756114373814181	0.756114373814181	0.267642888520276	0.741935483870968	1.12903225806452	1.54838709677419	31.2046955430464	10.0386814194433	2.28778876720514	-2.38212304123911	2.41704730563813	-2.47518610004786	7.45424742829261	-0.895542561050567	1.83089839062035	462.438344391041	22.8408062364802	20.9540130269625	21.8484402179624	14.8460652149512	13.3051602234784	14.7657537101589	10.2714510897785	11.6348956812035	6.63826697481349	7.69341021341252	4.38802107760631	5.37755226452289	0.07	4117629.47600749	29.1021853878339	17.5330607671199	17.2414219825876	193.032770662303	18.4239367838707	0	0	0	7.82269712313217	0	4.56504828493133	0	0	0	103.236061543581	6.42082162292601	12.841643245852	39.8957051294407	22.9889850688021	7.82269712313217	0	0	0	128.602492800107	33.7917387416924	0	0	0	4.89341160275247	0	0	7.82269712313217	44.3787359871354	13.612542608355	0	122.498526412359	0	0	0	0	58.59	7.82269712313217	9.45845988768381	0	12.7108483522612	0	43.2558301612238	89.8915027209642	0	0	21.019081165045	9.04749432342364	23.2771085634784	0	11.9987306079615	0	0	0	0	22.249869725415	4.42785465874662	0.185325333287331	1	31	0	5	0	1	1	0	0	0	4	0	6	20	0	1	1	1	6.98830000000001	129.0539	6.35654732351381
CHEMBL236918	CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(NC(C)=O)cc2)N1	12.4970707445644	-0.141976029629301	12.4970707445644	0.072542457511481	0.195217727943489	489.77	442.394	489.338898744	192	0	0.237536973494443	-0.354720121423344	0.354720121423344	0.237536973494443	0.852941176470588	1.38235294117647	1.91176470588235	32.1666489368948	10.0440978695371	2.29738577099195	-2.14149512005138	2.32859818493365	-2.42389719534132	7.99356562507305	-0.122120126056559	1.43513692412763	695.396566686014	24.4346643636149	21.5025549855141	22.3190515664418	16.5965554505246	13.6276018911231	14.6763566811037	9.62304191435056	10.7611131018083	6.4619698899411	7.72933493680151	4.41406553006235	5.65664187093175	-1.53	40509929.2584169	28.7054493573659	17.8391945804331	12.2542681939738	211.55003925897	10.6335772080127	0	0	11.814359458703	0	0	14.90586297215	0	0	11.7618849493911	102.527152434652	24.1170072515462	24.9087334870336	11.4157136421167	9.58907436814364	29.2636306827777	0	10.6335772080127	0	115.154690762462	17.6143986166657	29.8289197655434	0	0	15.950365812019	5.68738627468356	0	11.7618849493911	30.1538103005103	9.58907436814364	0	114.676301425011	24.2654682738464	0	0	0	70.23	0	9.58907436814364	0	23.2300731008197	0	29.9692694019659	90.3944182977288	11.7618849493911	24.2654682738464	22.8741030117096	0	0	1.75617418137153	23.6469567498341	9.4365718870353	1.91952036417642	0.818605606942617	7.67717047885309	18.857959870461	4.55370752799263	0	0.714285714285714	34	3	5	0	1	1	1	0	1	4	3	6	18	0	1	1	2	6.94610000000001	146.1901	5.92081875395238
CHEMBL2436859	CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)C.[I-]	12.3254057392072	-3.0679577889242	12.3254057392072	0	0.133886402868283	546.644	495.236	546.271597872	178	0	0.213344027682771	-1	1	0.213344027682771	0.655172413793103	1.03448275862069	1.41379310344828	126.904000250757	10.0458271000466	2.1761559484622	-2.24878161711331	2.13344026469547	-2.99600631883926	7.88574651352197	-0.870021707049789	0	450.284412378477	21.3052723305475	20.2250585967586	23.1990534688626	13.1884872566214	11.9329993489833	13.5421646565097	9.60122497582664	11.7966490987339	5.5326537590392	7.46954458189753	3.54164464314374	4.82951421260055	0.6	614950.50372314	31.7837849191346	19.2977040816327	21.6115767439874	200.402184680606	28.4596709829567	0	0	10.0232911534076	0	0	0	12.7230129756252	0	0	90.3944182977288	6.42082162292601	20.0132500115158	33.4406259606909	36.8774679672856	10.0232911534076	0	4.30521599129623	0	103.236061543581	47.0330543492807	0	0	0	23.9766401252621	0	0	0	64.2390981826005	10.0232911534076	0	103.236061543581	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	30.2902521323852	77.0498594751121	11.3528879739734	0	28.0667531477222	0	27.0930345877662	0	0	0	0	0.311414930555556	0	19.0192150229295	3.90396105566007	5.08904106975541	1	29	0	4	0	0	0	0	0	0	2	0	6	20	0	0	0	0	2.8296	124.2452	6.35654732351381
CHEMBL2436860	CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)CC.[I-]	12.394946634269	-3.07468079062488	12.394946634269	0	0.122908210701036	560.671	507.247	560.287247936	184	0	0.213344027687218	-1	1	0.213344027687218	0.666666666666667	1.06666666666667	1.46666666666667	126.904000259619	10.0458270927296	2.18477338204933	-2.28548419494117	2.13434888349997	-2.99600642102892	7.8857473490262	-0.888171435744883	0	469.826386755328	22.012379111734	20.9321653779451	23.9061602500492	13.7491474284012	12.5091203006867	14.1182856082131	9.56286011461038	11.7582842375176	6.32322317408129	8.26011399693963	3.65344804201873	4.94131761147554	0.6	1127241.09366483	32.7772702821654	20.2242106318287	19.2977040816327	206.767126795003	28.4596709829567	0	0	10.0232911534076	0	0	0	12.7230129756252	0	0	90.3944182977288	13.3445588226166	20.0132500115158	32.9377103839263	36.8774679672856	10.0232911534076	0	4.30521599129623	0	110.159798743271	46.5301387725161	0	0	0	23.9766401252621	0	0	0	63.7361826058359	10.0232911534076	0	110.159798743271	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	36.8350085382978	77.0498594751121	11.3528879739734	0	27.9428183647356	0	27.3154497112229	0	0	0	0	0.313054591049383	0	19.0356926828515	7.19085076041601	3.0616189211268	1	30	0	4	0	0	0	0	0	0	2	0	6	21	0	0	0	0	3.2197	128.8622	6.44369749923271
CHEMBL2436854	CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)C.[I-]	12.2849082902276	-3.07570533238603	12.2849082902276	0	0.145686811322791	532.617	483.225	532.255947808	172	0	0.213547202125417	-1	1	0.213547202125417	0.678571428571429	1.03571428571429	1.39285714285714	126.904000241895	10.045827191975	2.19203209383667	-2.26299394838822	2.13231578853489	-2.99600611224815	7.88575517455468	-0.869115849017164	0	436.307931581948	20.5981655493609	19.517951815572	22.4919466876761	12.6884872566214	11.4329993489833	13.0421646565097	9.24767158523337	11.4430957081406	5.31642599302236	7.25331681588069	3.21475353960101	4.45517332227701	0.6	381111.068640119	30.7907965402227	18.375414957281	19.8965668371074	194.037242566209	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	90.3944182977288	6.42082162292601	7.04767198267719	39.9853823666035	36.8774679672856	10.0232911534076	0	4.30521599129623	0	96.8152399206548	47.0330543492807	0	0	0	23.9766401252621	0	0	0	64.2390981826005	10.0232911534076	0	96.8152399206548	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	23.8694305094592	77.0498594751121	11.3528879739734	0	28.0667531477222	0	26.9006417196915	0	0	0	0	0.304240185657597	0	18.0842239187054	3.7121867846569	4.91537405795528	1	28	0	4	0	0	0	0	0	0	2	0	6	19	0	0	0	0	2.4395	119.6282	6.20760831050175
CHEMBL2436855	CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)CC.[I-]	12.3732373718603	-3.08392528703456	12.3732373718603	0	0.133886402868283	546.644	495.236	546.271597872	178	0	0.21354720328361	-1	1	0.21354720328361	0.689655172413793	1.06896551724138	1.44827586206897	126.904000250757	10.0458271819241	2.20430407070764	-2.29663113495353	2.13323195322195	-2.99600621557288	7.88575613664397	-0.887290583218932	0	455.794187382804	21.3052723305475	20.2250585967586	23.1990534688626	13.2491474284012	12.0091203006867	13.6182856082131	9.20930672401711	11.4047308469244	6.10699540806445	8.04388623092279	3.34357810072808	4.58399788340408	0.6	697935.011394339	31.7837849191346	19.2977040816327	19.0411908615304	200.402184680606	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	90.3944182977288	13.3445588226166	7.04767198267719	39.4824667898389	36.8774679672856	10.0232911534076	0	4.30521599129623	0	103.738977120345	46.5301387725161	0	0	0	23.9766401252621	0	0	0	63.7361826058359	10.0232911534076	0	103.738977120345	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	30.4141869153718	77.0498594751121	11.3528879739734	0	27.9428183647356	0	27.1667443274012	0	0	0	0	0.30663176729025	0	18.0910033608542	6.91147058766949	2.94081662345153	1	29	0	4	0	0	0	0	0	0	2	0	6	20	0	0	0	0	2.8296	124.2452	6.24412514432751
CHEMBL2436848	CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(CC)CC.[I-]	12.4615664534929	-3.09214524168309	12.4615664534929	0	0.122908210701036	560.671	507.247	560.287247936	184	0	0.213547204442575	-1	1	0.213547204442575	0.666666666666667	1.03333333333333	1.4	126.904000259619	10.0458271692364	2.22125784549617	-2.33085708600523	2.13475316031482	-2.99600632777974	7.88575710136824	-0.904938438055463	0	467.826386755328	22.012379111734	20.9321653779451	23.9061602500492	13.809807600181	12.5852412523901	14.1944065599165	9.20930672401711	11.4047308469244	6.71232288657283	8.64921370943116	3.69600945960513	4.93642924228113	0.6	1250549.28935036	32.7772702821654	20.2242106318287	17.1903295038505	206.767126795003	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	90.3944182977288	20.2682960223073	7.04767198267719	38.9795512130743	36.8774679672856	10.0232911534076	0	4.30521599129623	0	110.662714320036	46.0272231957515	0	0	0	23.9766401252621	0	0	0	63.2332670290713	10.0232911534076	0	110.662714320036	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	36.9589433212844	77.0498594751121	11.3528879739734	0	27.8188835817491	0	27.432846935111	0	0	0	0	0.309023348922903	0	18.0977828030029	10.2218655017932	0.855148077836665	1	30	0	4	0	0	0	0	0	0	2	0	6	21	0	0	0	0	3.2197	128.8622	6.2518119729938
CHEMBL2436849	CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](CC)(CC)CC.[I-]	12.5498955351256	-3.10036519633161	12.5498955351256	0	0.112636784184827	574.698	519.258	574.302898	190	0	0.21354720560231	-1	1	0.21354720560231	0.612903225806452	0.967741935483871	1.32258064516129	126.904000268482	10.0458271527179	2.24333330562915	-2.36441689323023	2.13766426495747	-2.99600645006547	7.88575806873829	-0.922095868923601	0	473.649000811217	22.7194858929206	21.6392721591317	24.6132670312357	14.3704677719609	13.1613622040935	14.7705275116199	9.24767158523337	11.4430957081406	7.13240842854749	9.06929925140582	4.27204761623217	5.51246739890816	0.6	2178822.20653415	33.7712016070124	21.1546016917056	16.7988241295068	213.132068909399	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	90.3944182977288	27.1920332219979	7.04767198267719	38.4766356363097	36.8774679672856	10.0232911534076	0	4.30521599129623	0	117.586451519727	45.5243076189869	0	0	0	23.9766401252621	0	0	0	62.7303514523066	10.0232911534076	0	117.586451519727	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	43.503699727197	77.0498594751121	11.3528879739734	0	27.6949487987625	0	27.6989495428207	0	0	0	0	0.311414930555556	0	18.1045622451517	13.643371527028	-1.34163157888931	1	31	0	4	0	0	0	0	0	0	2	0	6	22	0	0	0	0	3.6098	133.4792	6.2839966563652
CHEMBL2436843	CCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)C.[I-]	12.2451279614294	-3.1436290852205	12.2451279614294	0	0.141395007858229	560.671	507.247	560.287247936	184	0	0.211112291958864	-1	1	0.211112291958864	0.7	1.06666666666667	1.43333333333333	126.904000259619	9.92557605959334	2.27055194421411	-2.33816927363339	2.17802938951025	-2.99600684005519	7.88976099174403	-0.876229627601282	0	487.924621516292	22.2279220613579	21.0707382200721	24.0447330921761	13.4748737341529	12.2517681186432	13.9040333449633	10.848831891574	12.7752510688398	5.4396278881461	6.84992447423103	4.20411481749936	5.54326676774612	0.6	741160.889157788	32.7772702821654	18.0743049956702	23.2670511341792	206.557155308407	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	104.24189269711	6.42082162292601	11.9597468753094	33.4406259606909	36.8774679672856	10.0232911534076	0	4.72209486445209	5.41499046939678	110.662714320036	39.9853823666035	0	0	0	28.6987349897141	0	0	0	52.8862102086271	10.0232911534076	5.41499046939678	110.662714320036	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	35.1444842014056	6.54475640591258	23.8694305094592	77.0498594751121	0	0	46.6363224115555	0	28.1619533903936	0	0	0	-0.040846366533811	0.269331597222222	0	18.0025941332046	7.9860116452521	3.28762226712792	1	30	1	4	0	0	0	0	0	0	2	1	6	20	0	0	0	0	3.1235	128.7819	6.2518119729938
CHEMBL2436844	CCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC.[I-]	12.3146688564912	-3.15035208692118	12.3146688564912	0	0.129656285889751	574.698	519.258	574.302898	190	0	0.211112291963345	-1	1	0.211112291963345	0.709677419354839	1.09677419354839	1.48387096774194	126.904000268481	9.92219994518307	2.28484977707657	-2.36307231473276	2.18913474832184	-2.99600692939416	7.88976180499498	-0.894103538538501	0	507.65138083487	22.9350288425444	21.7778450012586	24.7518398733627	14.0355339059327	12.8278890703466	14.4801542966667	10.8104670303577	12.7368862076235	6.24937973379632	7.65967631988125	4.19055079073671	5.52970274098347	0.6	1366207.84925633	33.7712016070124	18.963965595292	22.1704719387755	212.922097422804	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	104.24189269711	13.3445588226166	11.9597468753094	32.9377103839263	36.8774679672856	10.0232911534076	0	4.72209486445209	5.41499046939678	117.586451519727	39.4824667898389	0	0	0	28.6987349897141	0	0	0	52.3832946318625	10.0232911534076	5.41499046939678	117.586451519727	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	35.1444842014056	6.54475640591258	30.4141869153718	77.0498594751121	0	0	46.512387628569	0	28.3945725954831	0	0	0	-0.039596366533811	0.270971257716049	0	18.0078217931266	11.2846374611192	1.24825992575555	1	31	1	4	0	0	0	0	0	0	2	1	6	21	0	0	0	0	3.5136	133.3989	6.10237290870956
CHEMBL2436839	CCCCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C.[I-]	11.9573501836517	-3.07258741855383	11.9573501836517	0	0.148874515062292	532.617	483.225	532.255947808	172	0	0.211093254140366	-1	1	0.211093254140366	0.642857142857143	1.03571428571429	1.42857142857143	126.904000241891	10.0458276739757	2.10718067514071	-2.23185024329222	2.12677153959071	-2.99600617088371	7.88973417178142	-0.869957887787541	0	422.742914794255	20.4350288425444	19.2778450012586	22.2518398733627	12.7677669529664	11.5446613374566	13.1969265637768	9.1768879392391	11.1033071165049	5.094305944158	6.56438910817745	3.33986390953434	4.52370725101808	0.6	400719.495223243	30.7907965402227	19.5568178176574	24.6375939849624	193.827271079614	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	90.3944182977288	6.42082162292601	12.9655780288386	33.4406259606909	36.8774679672856	10.0232911534076	0	4.72209486445209	0	103.236061543581	39.9853823666035	0	0	0	28.6987349897141	0	0	0	52.8862102086271	10.0232911534076	0	103.236061543581	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	29.7294937320089	6.54475640591258	30.2902521323852	77.0498594751121	0	0	32.7888480121743	0	27.5308422792825	0	0	0	0	0.287109375	0	18.9652026772505	3.82172340133908	3.31178893379459	1	28	1	4	0	0	0	0	0	0	2	1	6	20	0	0	0	0	2.4874	119.6179	6.23657200643706
CHEMBL2436840	CCCCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)CC.[I-]	12.0268910787134	-3.07931042025451	12.0268910787134	0	0.136813003303456	546.644	495.236	546.271597872	178	0	0.211093254144795	-1	1	0.211093254144795	0.655172413793103	1.06896551724138	1.48275862068966	126.904000250753	10.0458276688772	2.12829634576856	-2.27576160029572	2.12718578798404	-2.99600627470761	7.88973497817148	-0.888111758618708	0	442.158788248071	21.1421356237309	19.9849517824452	22.9589466545492	13.3284271247462	12.12078228916	13.7730475154802	9.13852307802284	11.0649422552886	5.88487535920009	7.35495852321955	3.45166730840933	4.63551064989307	0.6	734588.191584661	31.7837849191346	20.4997704091234	23.096484660336	200.192213194011	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	90.3944182977288	13.3445588226166	12.9655780288386	32.9377103839263	36.8774679672856	10.0232911534076	0	4.72209486445209	0	110.159798743271	39.4824667898389	0	0	0	28.6987349897141	0	0	0	52.3832946318625	10.0232911534076	0	110.159798743271	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	29.7294937320089	6.54475640591258	36.8350085382978	77.0498594751121	0	0	32.6649132291877	0	27.763461484372	0	0	0	0	0.288749035493827	0	18.9816803371725	7.09472421720614	1.28805159242221	1	29	1	4	0	0	0	0	0	0	2	1	6	21	0	0	0	0	2.8775	124.2349	6.2518119729938
CHEMBL4208848	CCCCCCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@H]1O	9.77130325976106	-0.509747625567188	9.77130325976106	0.122846042130617	0.403249107472982	328.541	288.221	328.30897852	138	0	0.098680131367613	-0.388648204871932	0.388648204871932	0.098680131367613	0.91304347826087	1.43478260869565	1.91304347826087	16.5125064758631	10.0524832010632	2.32115680006302	-2.1529466856194	2.1260337677888	-2.4070205594312	4.86655979411844	0.041920833479566	1.7341297662559	263.75416757722	16.7528660877402	15.2714646805205	15.2714646805205	11.2532188576241	10.0132864280383	10.0132864280383	7.11944356289217	7.11944356289217	4.87496704909671	4.87496704909671	3.22257720104936	3.22257720104936	-0.16	153122.250348716	20.8837828371278	14.2057132724362	10.335832379516	143.099909795763	20.8938464298093	0	0	0	0	0	0	0	0	0	77.5527750518768	12.9655780288386	6.54475640591258	24.8566555691575	9.84339034864076	0	0	5.31678860400633	5.73366747716219	102.223370279447	19.6963947763381	0	0	0	11.0504560811685	0	0	0	43.0526957758234	4.73686295380005	0	83.9735966748028	0	0	0	0	67.51	6.1039663877483	5.10652739484071	0	12.1458072168963	13.1516383704255	6.54475640591258	77.0498594751121	0	0	12.240525803697	10.4705304309622	5.45339125989267	0	0	13.1445676172801	5.71600996163441	0	-0.214402989610825	15.9192101853061	4.48122396549756	0	1	23	4	4	0	1	1	0	0	0	4	3	4	15	0	1	1	1	3.3641	97.6699000000001	5.70114692359029
CHEMBL2436857	CCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)C.[I-]	12.2889893735733	-3.06415280706627	12.2889893735733	0	0.158335834936441	518.59	471.214	518.240297744	166	0	0.213344027682771	-1	1	0.213344027682771	0.703703703703704	1.11111111111111	1.51851851851852	126.904000233033	10.0553816015083	2.1760237108147	-2.24878148914666	2.12572656797305	-2.99600593427159	7.88574492584209	-0.870021706284906	0	422.387769266722	19.8910587681744	18.8108450343855	21.7848399064895	12.1884872566214	10.9329993489833	12.5421646565097	8.8941181946401	11.0895423175473	5.0326537590392	6.96954458189753	3.18809125255047	4.47596082200728	0.6	229267.22070553	29.7983642578125	17.4577151097581	19.6797594014377	187.672300451813	28.4596709829567	0	0	10.0232911534076	0	0	0	12.7230129756252	0	0	77.5527750518768	6.42082162292601	20.0132500115158	33.4406259606909	36.8774679672856	10.0232911534076	0	4.30521599129623	0	90.3944182977288	47.0330543492807	0	0	0	23.9766401252621	0	0	0	64.2390981826005	10.0232911534076	0	90.3944182977288	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	30.2902521323852	64.2082162292601	11.3528879739734	0	28.0667531477222	0	27.0163016855433	0	0	0	0	0.310817035147392	0	16.1133119275814	3.893163814562	5.08307220383264	1	27	0	4	0	0	0	0	0	0	2	0	6	18	0	0	0	0	2.0494	115.0112	6.52287874528034
CHEMBL2436858	CCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)CC.[I-]	12.358530268635	-3.07087580876694	12.358530268635	0	0.145686811322791	532.617	483.225	532.255947808	172	0	0.213344027687218	-1	1	0.213344027687218	0.714285714285714	1.14285714285714	1.57142857142857	126.904000241895	10.0553815894997	2.18463706208063	-2.28548413947639	2.12681251660897	-2.99600603654031	7.88574576037122	-0.888171435673386	0	441.817706586275	20.5981655493609	19.517951815572	22.4919466876761	12.7491474284012	11.5091203006867	13.1182856082131	8.85575333342383	11.0511774563311	5.82322317408129	7.76011399693963	3.29989465142546	4.58776422088226	0.6	421538.926426743	30.7907965402227	18.375414957281	17.4577151097581	194.037242566209	28.4596709829567	0	0	10.0232911534076	0	0	0	12.7230129756252	0	0	77.5527750518768	13.3445588226166	20.0132500115158	32.9377103839263	36.8774679672856	10.0232911534076	0	4.30521599129623	0	97.3181554974194	46.5301387725161	0	0	0	23.9766401252621	0	0	0	63.7361826058359	10.0232911534076	0	97.3181554974194	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	36.8350085382978	64.2082162292601	11.3528879739734	0	27.9428183647356	0	27.2387168090001	0	0	0	0	0.312456695641219	0	16.1296009802395	7.17807528188258	3.05781689990334	1	28	0	4	0	0	0	0	0	0	2	0	6	19	0	0	0	0	2.4395	119.6282	6.65757731917779
CHEMBL2436851	CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)C.[I-]	12.2484919245937	-3.07190035052809	12.2484919245937	0	0.171757555691373	504.563	459.203	504.22464768	160	0	0.213547202125417	-1	1	0.213547202125417	0.730769230769231	1.11538461538462	1.5	126.904000224171	10.0553817448828	2.19191676238427	-2.26299384370762	2.12433242326466	-2.99600572752049	7.88575358734942	-0.869115847839847	0	408.52446884085	19.1839519869878	18.103738253199	21.077733125303	11.6884872566214	10.4329993489833	12.0421646565097	8.54056480404682	10.7359889269541	4.81642599302236	6.75331681588069	2.86120014900773	4.10161993168373	0.6	141988.88429382	28.8065569436182	16.5450211457132	17.9862633900441	181.307358337416	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	77.5527750518768	6.42082162292601	7.04767198267719	39.9853823666035	36.8774679672856	10.0232911534076	0	4.30521599129623	0	83.9735966748028	47.0330543492807	0	0	0	23.9766401252621	0	0	0	64.2390981826005	10.0232911534076	0	83.9735966748028	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	23.8694305094592	68.5134322205564	7.04767198267719	0	28.0667531477222	0	26.8238745049142	0	0	0	0	0.303642290249433	0	15.1792648596801	3.7011306462367	4.90875436558623	1	26	0	4	0	0	0	0	0	0	2	0	6	17	0	0	0	0	1.6593	110.3942	6.32790214206428
CHEMBL2436852	CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)CC.[I-]	12.3368210062263	-3.08012030517662	12.3368210062263	0	0.158335834936441	518.59	471.214	518.240297744	166	0	0.21354720328361	-1	1	0.21354720328361	0.740740740740741	1.14814814814815	1.55555555555556	126.904000233033	10.0553817289339	2.20418872543182	-2.29663108097229	2.12543938732901	-2.99600583092517	7.88575454839302	-0.887290583214621	0	427.897544271049	19.8910587681744	18.8108450343855	21.7848399064895	12.2491474284012	11.0091203006867	12.6182856082131	8.50219994283056	10.6976240657378	5.60699540806445	7.54388623092279	2.99002471013481	4.23044449281081	0.6	260833.220321005	29.7983642578125	17.4577151097581	17.1913110342176	187.672300451813	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	77.5527750518768	13.3445588226166	7.04767198267719	39.4824667898389	36.8774679672856	10.0232911534076	0	4.30521599129623	0	90.8973338744934	46.5301387725161	0	0	0	23.9766401252621	0	0	0	63.7361826058359	10.0232911534076	0	90.8973338744934	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	30.4141869153718	64.2082162292601	11.3528879739734	0	27.9428183647356	0	27.0899771126239	0	0	0	0	0.306033871882086	0	15.1858273596801	6.89824760454998	2.93658071793055	1	27	0	4	0	0	0	0	0	0	2	0	6	18	0	0	0	0	2.0494	115.0112	6.46852108295774
CHEMBL2436846	CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(CC)CC.[I-]	12.425150087859	-3.08834025982515	12.425150087859	0	0.145686811322791	532.617	483.225	532.255947808	172	0	0.213547204442575	-1	1	0.213547204442575	0.714285714285714	1.10714285714286	1.5	126.904000241895	10.0553817086256	2.22114586423276	-2.33085706005619	2.12731116025643	-2.99600594321887	7.88575551206837	-0.904938436674679	0	439.817706586275	20.5981655493609	19.517951815572	22.4919466876761	12.809807600181	11.5852412523901	13.1944065599165	8.50219994283056	10.6976240657378	6.21232288657283	8.14921370943117	3.34245606901186	4.58287585168786	0.6	468336.040235669	30.7907965402227	18.375414957281	15.4412698412698	194.037242566209	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	77.5527750518768	20.2682960223073	7.04767198267719	38.9795512130743	36.8774679672856	10.0232911534076	0	4.30521599129623	0	97.821071074184	46.0272231957515	0	0	0	23.9766401252621	0	0	0	63.2332670290713	10.0232911534076	0	97.821071074184	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	36.9589433212844	64.2082162292601	11.3528879739734	0	27.8188835817491	0	27.3560797203337	0	0	0	0	0.308425453514739	0	15.1923898596801	10.2064756739744	0.85329595916376	1	28	0	4	0	0	0	0	0	0	2	0	6	19	0	0	0	0	2.4395	119.6282	6.08618614761628
CHEMBL2434988	CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](CC)(CC)CC.[I-]	12.5134791694916	-3.09656021447367	12.5134791694916	0	0.133886402868283	546.644	495.236	546.271597872	178	0	0.21354720560231	-1	1	0.21354720560231	0.655172413793103	1.03448275862069	1.41379310344828	126.904000250757	10.0553816818878	2.2432285550505	-2.36441688387749	2.13097223570965	-2.99600606559922	7.88575647838628	-0.922095863876165	0	445.529524876314	21.3052723305475	20.2250585967586	23.1990534688626	13.3704677719609	12.1613622040935	13.7705275116199	8.54056480404682	10.7359889269541	6.63240842854749	8.56929925140582	3.91849422563889	5.15891400831489	0.6	816900.42048019	31.7837849191346	19.2977040816327	15.1066141120965	200.402184680606	28.4596709829567	0	0	10.0232911534076	0	0	0	8.41779698432894	4.30521599129623	0	77.5527750518768	27.1920332219979	7.04767198267719	38.4766356363097	36.8774679672856	10.0232911534076	0	4.30521599129623	0	104.744808273875	45.5243076189869	0	0	0	23.9766401252621	0	0	0	62.7303514523066	10.0232911534076	0	104.744808273875	0	0	0	0	37.38	10.0232911534076	8.41779698432894	0	23.9766401252621	12.2976100126594	43.503699727197	64.2082162292601	11.3528879739734	0	27.6949487987625	0	27.6221823280434	0	0	0	0	0.310817035147392	0	15.1989523596801	13.6258148545099	-1.34109991071414	1	29	0	4	0	0	0	0	0	0	2	0	6	20	0	0	0	0	2.8296	124.2452	6.2839966563652
CHEMBL2436841	CCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)C.[I-]	12.2087115957955	-3.13982410336256	12.2087115957955	0	0.167455104201705	532.617	483.225	532.255947808	172	0	0.211112291958864	-1	1	0.211112291958864	0.75	1.14285714285714	1.53571428571429	126.904000241895	9.92557630876386	2.27047231402142	-2.33816911884642	2.17708459005748	-2.99600645589122	7.88975945313135	-0.876229624317548	0	459.647436107646	20.8137084989848	19.656524657699	22.630519529803	12.4748737341529	11.2517681186432	12.9040333449633	10.1417251103875	12.0681442876533	4.9396278881461	6.34992447423103	3.85056142690609	5.18971337715285	0.6	276075.154636365	30.7907965402227	16.3124862173811	21.3122597682038	193.827271079614	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	91.400249451258	6.42082162292601	11.9597468753094	33.4406259606909	36.8774679672856	10.0232911534076	0	4.72209486445209	5.41499046939678	97.821071074184	39.9853823666035	0	0	0	28.6987349897141	0	0	0	52.8862102086271	10.0232911534076	5.41499046939678	97.821071074184	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	35.1444842014056	6.54475640591258	23.8694305094592	64.2082162292601	0	0	46.6363224115555	0	28.081947174488	0	0	0	-0.039822055634731	0.268733701814059	0	15.1012001202451	7.96968101086636	3.28492671488792	1	28	1	4	0	0	0	0	0	0	2	1	6	18	0	0	0	0	2.3433	119.5479	6.45593195564972
CHEMBL2436842	CCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC.[I-]	12.2782524908572	-3.14654710506324	12.2782524908572	0	0.153958397176359	546.644	495.236	546.271597872	178	0	0.211112291963345	-1	1	0.211112291963345	0.758620689655172	1.17241379310345	1.58620689655172	126.904000250757	9.9222001781911	2.2847707237809	-2.36307220355702	2.18840622601067	-2.99600654529927	7.88976026543554	-0.894103538110002	0	479.269506309471	21.5208152801713	20.3636314388855	23.3376263109896	13.0355339059327	11.8278890703466	13.4801542966667	10.1033602491712	12.029779426437	5.74937973379632	7.15967631988125	3.83699740014344	5.1761493503902	0.6	510590.806637525	31.7837849191346	17.1903295038505	20.2653981733697	200.192213194011	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	91.400249451258	13.3445588226166	11.9597468753094	32.9377103839263	36.8774679672856	10.0232911534076	0	4.72209486445209	5.41499046939678	104.744808273875	39.4824667898389	0	0	0	28.6987349897141	0	0	0	52.3832946318625	10.0232911534076	5.41499046939678	104.744808273875	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	35.1444842014056	6.54475640591258	30.4141869153718	64.2082162292601	0	0	46.512387628569	0	28.3145663795774	0	0	0	-0.038572055634731	0.270373362307886	0	15.1062391729032	11.2663285892981	1.24773121821486	1	29	1	4	0	0	0	0	0	0	2	1	6	19	0	0	0	0	2.7334	124.1649	6.33724216831843
CHEMBL2436861	CCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C.[I-]	11.9209338180177	-3.06878243669589	11.9209338180177	0	0.175598027702588	504.563	459.203	504.22464768	160	0	0.211093254140366	-1	1	0.211093254140366	0.692307692307692	1.11538461538462	1.53846153846154	126.904000224167	10.0553824519211	2.10696140732103	-2.23185014044908	2.11707613753777	-2.99600578620147	7.8897326414637	-0.8699578870579	0	395.105586791307	19.0208152801713	17.8636314388855	20.8376263109896	11.7677669529664	10.5446613374566	12.1969265637768	8.46978115805255	10.3962003353184	4.594305944158	6.06438910817745	2.98631051894107	4.17015386042481	0.6	149245.349098308	28.8065569436182	17.681811541271	22.6406504065041	181.097386850821	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	77.5527750518768	6.42082162292601	12.9655780288386	33.4406259606909	36.8774679672856	10.0232911534076	0	4.72209486445209	0	90.3944182977288	39.9853823666035	0	0	0	28.6987349897141	0	0	0	52.8862102086271	10.0232911534076	0	90.3944182977288	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	29.7294937320089	6.54475640591258	30.2902521323852	64.2082162292601	0	0	32.7888480121743	0	27.4508360633769	0	0	0	0	0.286511479591837	0	16.0597094970258	3.81051624511756	3.30909338155459	1	26	1	4	0	0	0	0	0	0	2	1	6	18	0	0	0	0	1.7072	110.3839	6.34678748622466
CHEMBL2436838	CCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)CC.[I-]	11.9904747130795	-3.07550543839658	11.9904747130795	0	0.161824492130342	518.59	471.214	518.240297744	166	0	0.211093254144795	-1	1	0.211093254144795	0.703703703703704	1.14814814814815	1.59259259259259	126.904000233029	10.0553824435922	2.12810945911285	-2.27576155486595	2.11753827254434	-2.99600589010572	7.88973344691457	-0.888111758536048	0	414.404669751315	19.7279220613579	18.5707382200721	21.5447330921761	12.3284271247462	11.12078228916	12.7730475154802	8.43141629683629	10.3578354741021	5.38487535920009	6.85495852321955	3.09811391781606	4.28195725929979	0.6	274467.420333293	29.7983642578125	18.6173864752873	21.131663516068	187.462328965217	28.4596709829567	0	0	10.0232911534076	0	0	0	13.139891848781	0	0	77.5527750518768	13.3445588226166	12.9655780288386	32.9377103839263	36.8774679672856	10.0232911534076	0	4.72209486445209	0	97.3181554974194	39.4824667898389	0	0	0	28.6987349897141	0	0	0	52.3832946318625	10.0232911534076	0	97.3181554974194	0	0	0	0	46.17	10.0232911534076	8.41779698432894	0	29.7294937320089	6.54475640591258	36.8350085382978	64.2082162292601	0	0	32.6649132291877	0	27.6834552684663	0	0	0	0	0.288151140085664	0	16.0759985496839	7.08153882354925	1.28752288488153	1	27	1	4	0	0	0	0	0	0	2	1	6	19	0	0	0	0	2.0973	115.0009	6.52287874528034
CHEMBL447577	CCCCCCCCCCCCCC[C@@H]1OC[C@H](N)[C@@H]1O	9.78460393465597	-0.44656643612972	9.78460393465597	0.010999306500091	0.501948313163309	299.499	262.203	299.282429424	126	0	0.097423160451758	-0.388702200807686	0.388702200807686	0.097423160451758	0.857142857142857	1.33333333333333	1.76190476190476	16.5117404320461	10.0155077967178	2.31929947549808	-2.14241497833822	2.19249374673743	-2.35958692537434	4.85266301059292	0.034234461806888	1.76774005254544	235.258215887008	15.3386525253671	14.064357899334	14.064357899334	10.2532188576241	9.30617964685176	9.30617964685176	6.70399455225505	6.70399455225505	4.6645335697713	4.6645335697713	3.14820066376562	3.14820066376562	-0.12	57094.3689637942	18.9278927203065	12.4265827181693	8.79615513392857	131.185105497758	15.5770578258029	0	0	0	0	0	0	0	0	0	83.9735966748028	6.42082162292601	0	24.8566555691575	9.84339034864076	0	0	0	5.73366747716219	108.644191902373	6.60688196451292	0	0	0	5.73366747716219	0	0	0	29.9631829639982	4.73686295380005	0	90.3944182977288	0	0	0	0	55.48	6.1039663877483	5.10652739484071	0	12.1458072168963	6.60688196451292	12.841643245852	70.6290378521861	0	0	6.92373719969062	10.4705304309622	5.50238809003812	0	0	9.78460393465597	5.73031932177941	0	-0.173771968056543	16.8667858864082	2.7896747351748	0	1	21	3	3	0	1	1	0	0	0	3	2	3	13	0	1	1	1	4.1646	89.4172000000001	6.15490195998574
CHEMBL4215416	CCCCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	9.74460393465598	-0.50906643612972	9.74460393465598	0.122110417611202	0.457370349823165	300.487	264.199	300.277678392	126	0	0.098680131367613	-0.388648204871932	0.388648204871932	0.098680131367613	1	1.57142857142857	2.0952380952381	16.5125033991958	10.0649129785083	2.32110834631116	-2.15293509367861	2.11993870447314	-2.40702055369318	4.86650984654711	0.041920835321978	1.76774005254544	238.829997611714	15.3386525253671	13.8572511181474	13.8572511181474	10.2532188576241	9.01328642803831	9.01328642803831	6.41233678170562	6.41233678170562	4.37496704909671	4.37496704909671	2.86902381045609	2.86902381045609	-0.16	57094.3689637942	18.8879846449136	12.3905607855502	8.76529112186585	130.37002556697	20.8938464298093	0	0	0	0	0	0	0	0	0	64.7111318060247	12.9655780288386	6.54475640591258	24.8566555691575	9.84339034864076	0	0	5.31678860400633	5.73366747716219	89.3817270335953	19.6963947763381	0	0	0	11.0504560811685	0	0	0	43.0526957758234	4.73686295380005	0	71.1319534289507	0	0	0	0	67.51	6.1039663877483	5.10652739484071	0	12.1458072168963	13.1516383704255	6.54475640591258	64.2082162292601	0	0	12.240525803697	10.4705304309622	5.43988809003812	0	0	13.1075854492548	5.70254154400164	0	-0.213771968056543	12.9932003675515	4.47055651721043	0	1	21	4	4	0	1	1	0	0	0	4	3	4	13	0	1	1	1	2.5839	88.4359000000001	6.07058107428571
CHEMBL4473430	CCCCCCCCCCCCNc1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12	12.788056026225	-4.31751377538218	12.788056026225	0.5082954617032	0.127365734285419	503.678	467.39	503.258203812	190	0	0.415909844904249	-0.369422122905241	0.415909844904249	0.369422122905241	0.771428571428571	1.4	2.05714285714286	32.1665555543596	10.0659000407153	2.29415005997948	-2.11038705609547	2.3055779449645	-2.05552944071921	7.97926083506492	-0.137137426301872	1.47851376047094	1022.12639386118	24.9346643636149	20.540652428247	21.3571490091748	16.9696763584782	12.7671042169491	13.7527027766026	8.96405167910111	9.90655031996084	6.05468533691107	6.97312931312402	4.01165659438617	4.81860750757564	-2.28	61003299.7630428	27.3099068784642	14.3206640902171	9.35704270117301	210.888225838494	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	100.738485029262	36.2497413884695	17.6838342271242	11.0801522093133	13.1712451430245	28.4826726593072	0	9.96795704189442	0	88.2175420349617	11.8615450099189	59.6578395310869	0	0	5.31678860400633	18.9891079208595	0	11.7618849493911	16.512713447807	11.9291521241903	0	82.2588564123447	53.6873730295136	0	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	10.9092900885675	47.3825513673749	81.6820136926485	0	24.2654682738464	17.2245043246442	4.98397852094721	38.364168078675	1.43207230383272	9.36062185144074	5.09040095269879	1.03637854331086	1.32907647519279	13.1797112842072	8.67796696799123	3.11293687598401	0	0.5	35	1	3	0	0	0	2	1	3	4	1	7	15	0	0	0	3	9.2737	140.8767	4.58435902010385
CHEMBL4206110	CCCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	9.72880997920615	-0.508684491685276	9.72880997920615	0.121698475056402	0.48114242411	286.46	252.188	286.262028328	120	0	0.098680131367613	-0.388648204871932	0.388648204871932	0.098680131367613	1.05	1.65	2.2	16.5125018627164	10.0732104069271	2.32108382406799	-2.15292066359551	2.11742154416657	-2.40702053953926	4.86648440559468	0.041920835541678	1.78847379684484	226.52241187637	14.6315457441805	13.1501443369609	13.1501443369609	9.75321885762406	8.51328642803831	8.51328642803831	6.05878339111235	6.05878339111235	4.12496704909671	4.12496704909671	2.69224711515945	2.69224711515945	-0.16	34822.2912388254	17.8904032258065	11.4941907306136	7.57694274842086	124.005083452573	20.8938464298093	0	0	0	0	0	0	0	0	0	58.2903101830987	12.9655780288386	6.54475640591258	24.8566555691575	9.84339034864076	0	0	5.31678860400633	5.73366747716219	82.9609054106693	19.6963947763381	0	0	0	11.0504560811685	0	0	0	43.0526957758234	4.73686295380005	0	64.7111318060247	0	0	0	0	67.51	6.1039663877483	5.10652739484071	0	12.1458072168963	13.1516383704255	6.54475640591258	57.7873946063341	0	0	12.240525803697	10.4705304309622	5.4318064928159	0	0	13.0853606917011	5.69463860068923	0	-0.213418287981572	11.5379463407767	4.46366616199857	0	1	20	4	4	0	1	1	0	0	0	4	3	4	12	0	1	1	1	2.1938	83.8189000000001	5.47755576649368
CHEMBL4211000	CCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	9.71096275698393	-0.508272549130476	9.71096275698393	0.121255694393841	0.501791586576111	272.433	240.177	272.246378264	114	0	0.098680131367613	-0.388648204871932	0.388648204871932	0.098680131367613	1.10526315789474	1.73684210526316	2.31578947368421	16.5125003274619	10.083212461481	2.32105872204908	-2.15289392936369	2.11534877032269	-2.40702053423572	4.86645813329345	0.041920844415974	1.8125497074594	214.322255041341	13.924438962994	12.4430375557744	12.4430375557744	9.25321885762406	8.01328642803831	8.01328642803831	5.70523000051907	5.70523000051907	3.87496704909671	3.87496704909671	2.51547041986282	2.51547041986282	-0.16	21219.5430501469	16.8930785562633	10.6065405412658	7.25440873766016	117.640141338176	20.8938464298093	0	0	0	0	0	0	0	0	0	51.8694885601727	12.9655780288386	6.54475640591258	24.8566555691575	9.84339034864076	0	0	5.31678860400633	5.73366747716219	76.5400837877433	19.6963947763381	0	0	0	11.0504560811685	0	0	0	43.0526957758234	4.73686295380005	0	58.2903101830987	0	0	0	0	67.51	6.1039663877483	5.10652739484071	0	12.1458072168963	13.1516383704255	6.54475640591258	51.3665729834081	0	0	12.240525803697	10.4705304309622	5.42258880574107	0	0	13.0599090158517	5.68576506046432	0	-0.213036343537128	10.089457959266	4.45531550221402	0	1	19	4	4	0	1	1	0	0	0	4	3	4	11	0	1	1	1	1.8037	79.2019000000001	4.92591531097176
CHEMBL4202701	CCCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	9.69063395879798	-0.507829768467915	9.69063395879798	0.120783143440521	0.518378988151935	258.406	228.166	258.2307282	108	0	0.098680131367613	-0.388648204871932	0.388648204871932	0.098680131367613	1.16666666666667	1.83333333333333	2.44444444444444	16.5124987933933	10.0946264710733	2.32103242913378	-2.15284288034491	2.11368020702723	-2.4070204291788	4.86643020005197	0.041920858420581	1.84067569442448	202.233012873863	13.2173321818075	11.7359307745878	11.7359307745878	8.75321885762406	7.51328642803831	7.51328642803831	5.3516766099258	5.3516766099258	3.62496704909671	3.62496704909671	2.33869372456618	2.33869372456618	-0.16	12916.2541498829	15.8960538116592	9.7287493046371	6.13776811855322	111.27519922378	20.8938464298093	0	0	0	0	0	0	0	0	0	45.4486669372467	12.9655780288386	6.54475640591258	24.8566555691575	9.84339034864076	0	0	5.31678860400633	5.73366747716219	70.1192621648173	19.6963947763381	0	0	0	11.0504560811685	0	0	0	43.0526957758234	4.73686295380005	0	51.8694885601727	0	0	0	0	67.51	6.1039663877483	5.10652739484071	0	12.1458072168963	13.1516383704255	6.54475640591258	44.9457513604821	0	0	12.240525803697	10.4705304309622	5.41197716463492	0	0	13.0304479862608	5.6757303382421	0	-0.212624400982328	8.64945680386191	4.44501210798258	0	1	18	4	4	0	1	1	0	0	0	4	3	4	10	0	1	1	1	1.4136	74.5849000000001	5.69250396208679
CHEMBL584278	CCCCCCCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	11.5964492277714	-0.49708473349329	11.5964492277714	0.439472274646129	0.184811910053594	451.636	418.372	451.229348296	170	0	0.274133686147368	-0.343753623258915	0.343753623258915	0.274133686147368	1	1.6875	2.375	32.1335782186213	10.100032516329	2.13611035040424	-2.21943580784877	2.31975196363924	-2.23697892762675	7.18451552430261	0.070608635038902	1.71401508377536	967.496887803509	22.760937777248	19.0111440396266	19.8276406205543	15.6008867481742	11.415916967193	12.2324135481208	8.20028448875094	9.20938341128042	5.57278166383699	6.67998871330633	3.63417838487442	4.5805633977224	-2.7	21212470.0577513	23.9525533587155	12.3654984199943	6.90352284401288	194.639456246875	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	92.3262850947221	36.6041959429338	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	58.9171605428499	11.4446661367631	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.6431676809886	6.54475640591258	6.92373719969062	66.9335585964095	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	5.563451491697	30.2053444062875	48.1081582917253	28.9496166129792	18.3295777085363	43.0128524040782	10.1912315457245	0	1.72041945493379	19.8485689120394	9.84255862235345	5.67273835989563	-0.49708473349329	15.9151145875339	9.47629149920738	6.02139329752976	0	0.384615384615385	32	2	5	0	0	0	2	1	3	5	2	6	12	0	0	0	3	6.60462000000001	132.4077	4.87745647593125
CHEMBL4207564	CCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	9.66726721565102	-0.507357217514595	9.66726721565102	0.12028574521585	0.529849955771141	244.379	216.155	244.215078136	102	0	0.098680131367613	-0.388648204871932	0.388648204871932	0.098680131367613	1.23529411764706	1.94117647058824	2.58823529411765	16.5124972603498	10.105028049188	2.32100376603803	-2.15274730499463	2.11233333558128	-2.40702018186485	4.86639899683751	0.041920946069464	1.87372882750574	190.258275760916	12.5102254006209	11.0288239934013	11.0288239934013	8.25321885762406	7.01328642803831	7.01328642803831	4.99812321933252	4.99812321933252	3.37496704909671	3.37496704909671	2.16191702926954	2.16191702926954	-0.16	7853.66015774049	14.8993824228028	8.86216116024974	5.8161441045758	104.910257109383	20.8938464298093	0	0	0	0	0	0	0	0	0	39.0278453143207	12.9655780288386	6.54475640591258	24.8566555691575	9.84339034864076	0	0	5.31678860400633	5.73366747716219	63.6984405418913	19.6963947763381	0	0	0	11.0504560811685	0	0	0	43.0526957758234	4.73686295380005	0	45.4486669372467	0	0	0	0	67.51	6.1039663877483	5.10652739484071	0	12.1458072168963	13.1516383704255	6.54475640591258	38.5249297375561	0	0	12.240525803697	10.4705304309622	5.39962920276773	0	0	12.9959084036077	5.66429042894505	0	-0.212181620319767	7.22033513074725	4.43201845425205	0	1	17	4	4	0	1	1	0	0	0	4	3	4	9	0	1	1	1	1.0235	69.9679	4.86169730183372
CHEMBL211526	CCCCCCCCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	12.125195585389	0.066905732972201	12.125195585389	0.066905732972201	0.459340144437771	290.367	268.191	290.174275944	114	0	0.460469315360827	-0.739363200663431	0.739363200663431	0.460469315360827	1	1.66666666666667	2.42857142857143	16.5024873526154	10.1218186490113	2.18248526455153	-2.09216985690465	2.06935589460742	-2.43825736666711	5.66834799033303	-0.671719093687067	1.91812479793055	589.140480104566	15.0791395013733	12.4172859124919	12.4172859124919	10.2363821052185	7.59758600363947	7.59758600363947	5.17417911661837	5.17417911661837	3.49797487370163	3.49797487370163	2.3049446552848	2.3049446552848	-2.11	64024.8699159946	15.282101252717	7.61387142859061	3.9329189571628	124.126351737796	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.31678860400633	4.73040764190623	0	0	51.1605794512439	12.4871886913876	10.9114779977217	6.54475640591258	9.57551857116628	16.981740716219	0	5.09868180830104	0	45.4486669372467	11.8615450099189	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	11.6434382142136	0	10.4145060495546	45.4486669372467	24.2654682738464	0	11.0334014352325	0	78.8	0	10.4145060495546	0	11.4650399986028	21.6369756946951	12.841643245852	25.683286491704	24.2654682738464	0	17.339207611998	0	0.681365347064752	0	0.493367948840081	30.6012753357807	0.602371678071049	0.066905732972201	6.64449039214815	7.06515197241169	2.84507159271135	0	0.533333333333333	21	1	6	0	0	0	1	1	2	4	1	6	8	0	0	0	2	2.274	81.5287	4.73992861201493
CHEMBL4435720	CCCCCCCCNc1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12	12.7359330438737	-4.31577262520759	12.7359330438737	0.50728765117158	0.185507067758996	447.57	419.346	447.195603556	166	0	0.415909844904249	-0.369422122905241	0.415909844904249	0.369422122905241	0.870967741935484	1.58064516129032	2.32258064516129	32.1665552848554	10.1191524848015	2.29404263687625	-2.10980405996406	2.30504530462526	-2.05541436543829	7.97925827655129	-0.137136712975322	1.62665059228228	958.435903668827	22.1062372388687	17.7122253035009	18.5287218844286	14.9696763584783	10.7671042169491	11.7527027766026	7.54983811672802	8.49233675758776	5.05468533691107	5.97312931312402	3.30454981319963	4.11150072638909	-2.28	8619986.50036493	23.3845202636719	11.3704468910667	7.12814728477744	185.428457380907	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	75.0551985375582	36.2497413884695	17.6838342271242	11.0801522093133	13.1712451430245	28.4826726593072	0	9.96795704189442	0	62.5342555432577	11.8615450099189	59.6578395310869	0	0	5.31678860400633	18.9891079208595	0	11.7618849493911	16.512713447807	11.9291521241903	0	56.5755699206407	53.6873730295136	0	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	10.9092900885675	47.3825513673749	55.9987272009444	0	24.2654682738464	22.2084828455914	0	38.2077991316211	1.42520618013289	9.29850181766994	5.04566852223621	1.02647934206015	1.32124833376367	13.1156412020762	3.06830395605688	3.07448484771635	0	0.416666666666667	31	1	3	0	0	0	2	1	3	4	1	7	11	0	0	0	3	7.71330000000001	122.4087	4.98046831546875
CHEMBL240860	CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21	11.5949350142071	-0.278172005387949	11.5949350142071	0.278172005387949	0.433087003195969	376.544	344.288	376.251463644	148	0	0.221420761499097	-0.369389035588203	0.369389035588203	0.221420761499097	0.964285714285714	1.71428571428571	2.46428571428571	16.1460669802527	10.001661529857	2.11859094272926	-2.07315566851955	2.29010869037444	-2.12877629190779	5.91592412780046	-0.116881178643972	1.85142396149627	938.87088150175	19.9325106525018	17.2084685581628	17.2084685581628	13.579718698119	10.5531225070671	10.5531225070671	7.85999663016809	7.85999663016809	5.43226731559925	5.43226731559925	3.95113659015386	3.95113659015386	-2.55	2440207.5309878	20.1911388814238	9.58651847322911	5.03486667710374	168.105069820325	10.3007671249535	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	74.9231321483257	42.1676474346308	23.6445249096067	6.42082162292601	4.79453718407182	16.8101046614326	0	4.56709964779136	5.73366747716219	65.3379821657759	0	59.7883160342384	0	11.126902983394	5.73366747716219	0	0	0	10.4742793771429	17.7601152129104	6.92373719969062	56.5755699206407	48.6614130508444	0	22.029827915475	0	48.02	0	4.79453718407182	0	12.3280013522775	0	17.4944321120744	60.7319849302633	0	0	67.075987098017	5.73366747716219	2.29905824829932	0	11.5949350142071	1.14239732171054	11.369895078933	-0.278172005387949	15.1066267546206	10.0847543436552	5.34717191062881	0	0.4	28	2	3	0	0	0	2	1	3	2	1	3	10	0	0	0	3	6.00502000000001	118.3854	4.67162039656126
CHEMBL2376425	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(C#N)cc3)ccc21	9.08394356156987	0.705685287813916	9.08394356156987	0.705685287813916	0.288944472144849	415.625	378.329	415.298748184	164	0	0.099109570431184	-0.347143441620976	0.347143441620976	0.099109570431184	0.838709677419355	1.51612903225806	2.19354838709677	15.1085207832034	10.0109903494078	2.12367497297192	-2.1696955959365	2.29362750118748	-2.21453591044761	5.88384180223248	0.29642159726221	1.86705109596594	987.509744797681	22.0538309960614	19.5315107518824	19.5315107518824	15.1937331055013	12.0432734948207	12.0432734948207	8.49797084102262	8.49797084102262	6.35189048950273	6.35189048950273	4.34926108567301	4.34926108567301	-2.57	12930700.3437481	23.1006696837065	11.7222951264263	5.987449442891	187.85089671813	4.56709964779136	0	0	0	0	0	4.89990973085048	0	5.26189155473849	0	71.0744209190868	60.4661571836886	30.1892813155193	11.6326728044893	0	10.9029249320811	5.26189155473849	9.46700937864183	0	72.3856541484531	13.0895128118252	59.7883160342384	0	17.1961242961863	0	0	0	0	22.556522190467	13.0895128118252	11.3311128675308	70.4230443200219	48.6614130508444	0	22.029827915475	0	31.96	0	0	0	0	5.563451491697	26.1790256236503	66.1182091447281	0	12.1327341369232	72.8361212044271	5.26189155473849	2.46879617895265	0	2.48437177185689	10.444816438626	5.84619732035358	0	16.9685928201938	10.3243411162557	10.9628843537613	0	0.464285714285714	31	0	3	0	0	0	2	1	3	3	0	3	12	0	0	0	3	7.38228000000001	132.09	5.21395878975745
CHEMBL2376432	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(N(C)C)nc3)ccc21	4.6207693221277	0.988092695221324	4.6207693221277	0.988092695221324	0.27143739227219	434.672	392.336	434.340947344	174	0	0.127486744044143	-0.362746996316357	0.362746996316357	0.127486744044143	0.84375	1.5625	2.21875	15.1275492108479	10.0351185700842	2.12650593900586	-2.1701981162163	2.29465569127058	-2.21454591052631	5.8833030017801	0.29642158978641	1.8627864373752	951.472867751081	22.9240744840645	20.9013740781927	20.9013740781927	15.5664119055635	12.5474979053896	12.5474979053896	9.10831727804705	9.10831727804705	6.54395833524068	6.54395833524068	4.43340848449771	4.43340848449771	-2.33	18286681.3801028	24.3151417358657	12.0559302172883	6.12842344340658	194.802740802208	9.46700937864183	5.81786277783503	0	0	0	0	4.89990973085048	4.98397852094721	0	0	58.9416867821635	54.9027056919916	56.0449203441837	0	0	16.7207877099161	0	14.450987899589	0	72.3856541484531	32.08476650803	48.2889739772312	0	11.126902983394	4.89990973085048	5.81786277783503	0	0	41.6358446767686	13.0895128118252	0	64.8595928283249	42.7255224855342	0	22.029827915475	0	24.3	0	0	0	0	0	31.9968884014853	66.1182091447281	0	25.1920972678179	71.750878412582	0	2.49122903019232	0	9.16392297436793	1.38617508899029	5.22233427995714	0.988092695221324	11.2223559335817	12.4056049304486	11.0645634972924	4.05572156994831	0.535714285714286	32	0	4	0	0	0	1	2	3	4	0	4	13	0	0	0	3	6.97160000000001	139.497	5.71669877129645
CHEMBL2376429	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(S(=O)(=O)NC)cc3)ccc21	12.0719225890521	-3.4299850599231	12.0719225890521	0.28438899151762	0.269261763465227	483.722	442.394	483.291948552	186	0	0.239807424521753	-0.347143441620976	0.347143441620976	0.239807424521753	0.852941176470588	1.5	2.14705882352941	32.2332712078372	10.0222752530739	2.13988121324871	-2.16985261877518	2.29778244531108	-2.21455141643362	7.89081369880662	0.29642158964332	1.88986996406777	1146.35798731909	24.5538309960614	21.309042027774	22.1255386087017	16.4277133402256	12.8112483208679	14.2944115684623	9.04075550087354	10.927281887515	6.7712371006607	8.20146254605714	4.55643715788651	5.28652716748015	-2.15	42570308.2319113	26.4546748078345	12.5234691088182	6.49466212555607	205.768955112685	4.56709964779136	0	0	10.0232911534076	0	0	4.89990973085048	13.139891848781	0	0	71.0744209190868	67.5138291663658	30.1892813155193	4.89548347551778	8.41779698432894	20.9262160854886	0	14.1891042430939	0	77.2811376239708	20.1371847945023	54.2248645425413	0	11.126902983394	4.72209486445209	0	0	0	38.0219911574731	23.1128039652327	0	64.8595928283249	53.5568965263621	0	22.029827915475	0	54.34	10.0232911534076	8.41779698432894	0	4.89548347551778	0	37.3059286070443	62.0389781440113	12.1327341369232	12.1327341369232	59.3562606191637	0	28.9507726475077	0	2.73670727393466	1.29380176080099	4.78073489045642	0	13.7830908047692	10.1278398334162	10.7387292165879	-1.99500976080641	0.5	34	1	5	0	0	0	2	1	3	4	1	6	14	0	0	0	3	6.41870000000001	143.6205	5.18842499412941
CHEMBL2376428	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21	11.8149781446077	-3.18461468955273	11.8149781446077	0.360777880406509	0.255855749474701	468.707	428.387	468.28104952	180	0	0.175018528677486	-0.347143441620976	0.347143441620976	0.175018528677486	0.818181818181818	1.45454545454545	2.09090909090909	32.2277467934029	10.0222688081131	2.13148615612297	-2.16980362013084	2.29779730822181	-2.21453739132852	7.90305121522309	0.296421590015972	1.88966011919639	1126.66381419114	23.8467242148749	20.809042027774	21.6255386087017	15.8670531684457	12.5153724660999	14.4067840041581	9.10536009492424	11.1210956696671	6.62035949157583	7.74882971880252	4.50662740943272	5.13709792211881	-2.11	23608590.6590735	25.5118522709593	11.8463588276911	6.70408998492257	200.083715418448	4.56709964779136	0	9.8372531364175	0	0	0	4.89990973085048	8.41779698432894	0	0	71.0744209190868	60.4661571836886	36.4450504990307	4.89548347551778	8.41779698432894	20.7401780684986	0	9.46700937864183	0	77.2811376239708	19.3452819953366	54.2248645425413	0	11.126902983394	0	0	0	0	37.2300883583073	22.9267659482426	0	64.8595928283249	53.5568965263621	0	22.029827915475	0	42.31	9.8372531364175	8.41779698432894	0	0	4.89548347551778	37.3059286070443	61.2470753448455	12.1327341369232	12.1327341369232	54.6341657547116	0	26.0649990246419	0	2.81656838504577	1.3033079336405	4.83234855727301	0	13.9073886442754	11.4063980560768	10.7702707552662	-3.18461468955273	0.5	33	0	4	0	0	0	2	1	3	4	0	5	13	0	0	0	3	6.91410000000001	140.4848	5.32422165832592
CHEMBL2376430	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C(F)(F)F)c3)ccc21	13.2327570775761	-4.33880738309837	13.2327570775761	0.60110029751378	0.246913728960082	458.612	421.316	458.290883844	180	0	0.415931230061763	-0.347143441620961	0.415931230061763	0.347143441620961	0.818181818181818	1.51515151515152	2.21212121212121	19.4131840842701	10.0009895381102	2.30032131581767	-2.17029784939193	2.33861300628468	-2.21454730034823	5.88422630647046	-0.137102418065424	1.91321185960989	1015.64466511452	23.8467242148749	20.2181905754101	20.2181905754101	15.8670531684457	12.3866134065846	12.3866134065846	8.88738083488421	8.88738083488421	6.52778878061387	6.52778878061387	4.48713270533817	4.48713270533817	-2.27	23516814.9722754	25.3548104439204	11.7344775500615	6.62788015114985	195.95492324544	4.56709964779136	0	0	0	0	6.17629851744348	4.89990973085048	0	13.1712451430245	0	71.0744209190868	60.4661571836886	30.1892813155193	5.563451491697	13.1712451430245	10.9029249320811	0	9.46700937864183	0	78.5619526658966	13.0895128118252	59.7883160342384	0	11.126902983394	0	13.1712451430245	0	0	22.556522190467	19.2658113292686	0	70.4230443200219	48.6614130508444	0	22.029827915475	0	8.17	11.7397500091405	13.1712451430245	0	0	5.563451491697	49.6158900211997	55.3169944608665	6.06636706846161	6.06636706846161	48.56779868625	0	42.0354776291758	0	2.37580334346523	1.14147659230767	3.23143963545907	0	11.728070887855	5.43041513097685	10.3073167807604	0	0.5	33	0	2	0	0	0	2	1	3	2	0	5	12	0	0	0	3	8.5294	132.377	5.16685288808722
CHEMBL1258659	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21	2.51706367404374	1.03201467624087	2.51706367404374	1.03201467624087	0.279307397741643	404.642	364.322	404.31914928	162	0	0.048358110668237	-0.347143441620962	0.347143441620962	0.048358110668237	0.8	1.53333333333333	2.26666666666667	15.1085084748288	10.0068384777844	2.12334675197594	-2.16983826882212	2.29508052310803	-2.21453691238852	5.88390802226166	0.296421594349066	1.86828215071463	917.533832488162	21.3467242148749	19.5842971563824	19.5842971563824	14.6557283030406	12.0696666970707	12.0696666970707	8.67829690043639	8.67829690043639	6.35596406224193	6.35596406224193	4.43667345917086	4.43667345917086	-2.06	7358608.82850785	22.6213225649696	11.3637432764068	5.75698365072177	183.458317036662	4.56709964779136	0	0	0	0	0	4.89990973085048	0	0	0	88.770606547707	55.257160246456	30.1892813155193	0	0	10.9029249320811	0	9.46700937864183	0	79.3093913481437	13.0895128118252	59.7883160342384	0	11.126902983394	0	0	0	0	22.556522190467	13.0895128118252	6.92373719969062	70.4230443200219	48.6614130508444	0	22.029827915475	0	8.17	0	0	0	0	0	26.1790256236503	71.6816606364251	0	0	85.8233712282487	0	2.50794713718821	0	2.51706367404374	1.42304546985869	6.8116518268171	0	15.9135003096237	10.4946328211864	13.3321587612822	0	0.5	30	0	2	0	0	0	2	1	3	2	0	2	12	0	0	0	3	7.81902000000001	132.112	5.19997064075587
CHEMBL2376427	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(F)c3)ccc21	13.7534738856807	-0.183699375958558	13.7534738856807	0.183699375958558	0.279386010102946	408.605	371.309	408.294077404	162	0	0.123326140044818	-0.347143441620827	0.347143441620827	0.123326140044818	0.833333333333333	1.56666666666667	2.3	19.1421455829039	10.020539410153	2.12482269740775	-2.16968631868249	2.29438271950743	-2.2145377018153	5.88326357989584	0.296421577750393	1.86828215071463	923.757807747362	21.3467242148749	18.9622616293916	18.9622616293916	14.6557283030406	11.7586489335753	11.7586489335753	8.31916452148275	8.31916452148275	6.16250837967172	6.16250837967172	4.28009022139348	4.28009022139348	-2.13	7358608.82850785	22.5528720684399	11.312746425255	5.72439216261062	181.258910325191	4.56709964779136	5.8172208410459	0	0	0	0	4.89990973085048	4.39041504767482	0	0	71.0744209190868	60.4661571836886	30.1892813155193	0	4.39041504767482	10.9029249320811	0	9.46700937864183	0	72.3856541484531	13.0895128118252	60.0420853835873	0	11.126902983394	0	4.39041504767482	0	0	22.556522190467	13.0895128118252	5.8172208410459	64.8595928283249	48.6614130508444	0	22.029827915475	0	8.17	0	4.39041504767482	0	5.8172208410459	0	37.3059286070443	61.0576732297957	12.1327341369232	6.06636706846161	54.6341657547116	0	16.1873469487949	0	2.45706367404374	1.30059649026685	4.69285120277565	-0.183699375958558	13.5093846633652	10.2130859334416	10.8233704632706	0	0.481481481481482	30	0	2	0	0	0	2	1	3	2	0	3	12	0	0	0	3	7.64970000000001	127.333	5.20411998265592
CHEMBL2376424	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(O)c3)ccc21	9.89279795419063	0.316300624041442	9.89279795419063	0.316300624041442	0.321695631924174	406.614	368.31	406.298413836	162	0	0.115695086562059	-0.50794389685615	0.50794389685615	0.115695086562059	0.833333333333333	1.56666666666667	2.3	16.2546873867	10.0191679137255	2.12446563146407	-2.16973020764805	2.30303422181888	-2.21453464032935	5.88456161497611	0.29642157013997	1.86828215071463	923.757807747362	21.3467242148749	19.0315107518824	19.0315107518824	14.6557283030406	11.7932734948207	11.7932734948207	8.35914552099392	8.35914552099392	6.18404514996463	6.18404514996463	4.29752210645847	4.29752210645847	-2.26	7358608.82850785	22.4257684781218	11.2181892568429	5.66405787422619	181.887608674461	9.67362704263206	5.74951183328391	0	0	0	0	4.89990973085048	0	0	0	71.0744209190868	60.4661571836886	30.1892813155193	0	5.10652739484071	10.9029249320811	0	9.46700937864183	0	72.3856541484531	13.0895128118252	54.2248645425413	0	16.8764148166779	0	0	5.74951183328391	0	27.6630495853077	13.0895128118252	0	64.8595928283249	48.6614130508444	0	22.029827915475	0	28.4	0	5.10652739484071	0	0	5.74951183328391	37.3059286070443	54.9913061613341	6.06636706846161	12.1327341369232	60.7005328231732	0	2.45856442113883	0	2.47706367404374	11.2342107709881	4.96035120277565	0.316300624041442	14.3107565454514	10.3069348960232	10.9358178655377	0	0.481481481481482	30	1	3	0	0	0	2	1	3	3	1	3	12	0	0	0	3	7.21620000000001	129.0398	4.74232142513082
CHEMBL2376426	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccccc3F)ccc21	14.3809991621734	-0.158652946376369	14.3809991621734	0.158652946376369	0.279386010102946	408.605	371.309	408.294077404	162	0	0.130524605690106	-0.347143441538072	0.347143441538072	0.130524605690106	0.866666666666667	1.6	2.33333333333333	19.1421922876333	10.0167702201559	2.13279080944557	-2.16984912576826	2.30233180910353	-2.21455300175503	5.88403510828849	0.296421490820212	1.88103858152173	923.757807747362	21.3467242148749	18.9622616293916	18.9622616293916	14.6725650554462	11.764631997719	11.764631997719	8.28866345101361	8.28866345101361	6.18941919414318	6.18941919414318	4.29533932706486	4.29533932706486	-2.13	7549383.15853637	22.5528720684399	11.312746425255	5.51383858465586	181.258910325191	4.56709964779136	5.8172208410459	0	0	0	0	4.89990973085048	4.39041504767482	0	0	77.1407879875484	48.83633862353	35.7527328072163	0	4.39041504767482	10.9029249320811	0	9.46700937864183	0	72.3856541484531	13.0895128118252	60.0420853835873	0	11.126902983394	0	4.39041504767482	0	0	22.556522190467	13.0895128118252	5.8172208410459	64.8595928283249	48.6614130508444	0	22.029827915475	0	8.17	0	4.39041504767482	0	5.8172208410459	5.563451491697	31.7424771153473	54.9913061613341	12.1327341369232	12.1327341369232	54.6341657547116	0	16.7967906871167	0	2.44408270696555	1.25799633909527	4.24930717405305	-0.158652946376369	13.5011300652296	10.1580287651267	10.7513172087894	0	0.481481481481482	30	0	2	0	0	0	2	1	3	2	0	3	12	0	0	0	3	7.64970000000001	127.333	5.13786862068696
CHEMBL2376431	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccnc3)ccc21	4.30132487768326	1.01735418241371	4.30132487768326	1.01735418241371	0.312888691766439	391.603	354.307	391.298748184	156	0	0.04835812527903	-0.347143441576376	0.347143441576376	0.04835812527903	0.896551724137931	1.68965517241379	2.41379310344828	15.1085368391899	10.0371866024415	2.12245769906596	-2.16949151705193	2.28796980804774	-2.21453742737951	5.8821294123381	0.296421589626255	1.84339149396687	862.295753636986	20.4764807268718	18.5315107518824	18.5315107518824	14.2618814529232	11.5087142073754	11.5087142073754	8.05051757248958	8.05051757248958	5.99942780233415	5.99942780233415	4.14556704357821	4.14556704357821	-2.13	5279351.5025565	21.5758024043618	11.1572557703522	5.69610244416699	176.313022903212	4.56709964779136	0	0	0	0	0	9.88388825179769	0	0	0	65.0080538506251	48.83633862353	48.1464199504424	0	0	10.9029249320811	0	14.450987899589	0	72.3856541484531	13.0895128118252	54.4858175488443	0	11.126902983394	0	0	0	0	27.5405007114142	13.0895128118252	0	64.8595928283249	48.9223660571473	0	22.029827915475	0	21.06	0	0	0	0	0	26.1790256236503	66.1182091447281	0	18.4600542116878	65.6845113441204	0	2.48711380385487	0	6.80192764637721	1.39281115391009	5.25403128592002	0	11.0766643236044	14.2318429534551	11.0889421662117	0	0.5	29	0	3	0	0	0	1	2	3	3	0	3	12	0	0	0	3	6.90560000000001	125.17	5.2335871528876
CHEMBL2376433	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccncc3F)ccc21	14.3184991621734	-0.26976405748748	14.3184991621734	0.26976405748748	0.298986407984489	409.593	373.305	409.289326372	162	0	0.148789800730524	-0.347143441537904	0.347143441537904	0.148789800730524	0.966666666666667	1.73333333333333	2.46666666666667	19.1422052726026	10.027328337962	2.13434967930285	-2.16976059643986	2.30006199815852	-2.21455547744733	5.88356880179775	0.296421483278552	1.88103858152173	927.173450131944	21.3467242148749	18.832124955702	18.832124955702	14.6725650554462	11.6143631105467	11.6143631105467	8.16433844676074	8.16433844676074	6.08801280230058	6.08801280230058	4.20932597597626	4.20932597597626	-2.2	7549383.15853637	22.484428629341	11.2618065200374	5.48224596122221	180.478558306138	4.56709964779136	5.8172208410459	0	0	0	0	9.88388825179769	4.39041504767482	0	0	58.9416867821635	48.83633862353	41.9495763788294	6.19684357161308	4.39041504767482	10.9029249320811	0	14.450987899589	0	72.3856541484531	13.0895128118252	54.2366713214286	0	11.126902983394	0	4.39041504767482	0	0	27.5405007114142	13.0895128118252	5.8172208410459	64.8595928283249	42.8559989886857	0	22.029827915475	0	21.06	0	4.39041504767482	0	5.8172208410459	5.563451491697	31.7424771153473	61.1881497329472	12.2632106400747	6.06636706846161	53.5517772071972	0	16.7219450081044	0	6.32457046762473	1.23758817582997	4.11555717405305	-0.26976405748748	8.11629206547975	13.0587176587397	10.6950935076559	0	0.5	30	0	3	0	0	0	1	2	3	3	0	4	12	0	0	0	3	7.04470000000001	125.128	5.23062267392386
CHEMBL2376435	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(C#N)nc3)ccc21	8.95894356156987	0.205685287813916	8.95894356156987	0.205685287813916	0.330551427405252	417.601	382.321	417.28924612	164	0	0.231658991338629	-0.347143441531584	0.347143441531584	0.231658991338629	0.935483870967742	1.64516129032258	2.32258064516129	15.1086680966216	10.0458007053457	2.12667156864595	-2.16942656727398	2.28754104429727	-2.21454525031416	5.88163820071602	0.296421579765505	1.86705109596594	993.049496971352	22.0538309960614	19.271237404503	19.271237404503	15.1937331055013	11.7628679339587	11.7628679339587	8.21596695033877	8.21596695033877	6.08973045212805	6.08973045212805	4.14689049231364	4.14689049231364	-2.71	12930700.3437481	22.9636792495914	11.619573116622	5.9219060219805	186.290192680023	4.56709964779136	6.06922131279227	0	5.82440449799993	0	0	4.89990973085048	9.96795704189442	5.26189155473849	0	58.9416867821635	42.7699715550684	48.1464199504424	0	0	10.9029249320811	5.26189155473849	19.4349664205363	0	72.3856541484531	13.0895128118252	48.177487909921	0	17.1961242961863	0	0	0	0	32.5244792323614	13.0895128118252	11.3311128675308	70.6839973263248	36.7896319202241	0	22.029827915475	0	57.74	0	0	0	5.82440449799993	0	37.3059286070443	54.9913061613341	12.3936871432262	6.06922131279227	64.602122796606	5.26189155473849	2.43754617895265	0	10.7428857247543	10.2642608830705	4.71165715725621	0.205685287813916	8.61982928530186	13.6920628383537	10.8260726444969	0	0.5	31	0	5	0	0	0	1	2	3	5	0	5	12	0	0	0	3	6.17228000000001	127.68	5.24108810760203
CHEMBL2376504	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21	5.66184800995128	0.312166769295398	5.66184800995128	0.312166769295398	0.380710614397398	407.606	370.31	407.304896184	162	0	0.219442844498662	-0.367792547203107	0.367792547203107	0.219442844498662	0.9	1.6	2.3	15.1088251434612	10.0464131948747	2.12550734495286	-2.16944931291054	2.28815496494163	-2.21454601360898	5.88183706179494	0.296421582834781	1.85643631831952	909.18372508697	21.3467242148749	18.9013740781927	18.9013740781927	14.6557283030406	11.5779362708035	11.5779362708035	8.13875564346096	8.13875564346096	6.00970220575445	6.00970220575445	4.09914134220788	4.09914134220788	-2.4	7462524.64416077	22.288915266618	11.1165799408224	5.59936387688126	180.872561581171	10.3007671249535	0	0	5.94833928098649	0	0	4.89990973085048	9.96795704189442	0	0	58.9416867821635	42.7699715550684	48.1464199504424	0	0	16.8512642130676	0	19.4349664205363	0	72.3856541484531	18.8231802889873	42.3530834119211	0	11.126902983394	5.73366747716219	5.94833928098649	0	0	32.5244792323614	13.0895128118252	0	64.8595928283249	36.7896319202241	0	22.029827915475	0	59.97	0	0	0	0	5.94833928098649	37.3059286070443	54.9913061613341	12.3936871432262	0	64.602122796606	5.73366747716219	2.45560403019232	0	10.7999334749838	1.33537776388741	10.5302738746905	0.312166769295398	6.72300817974113	13.9145832197252	10.9290526874842	0	0.52	30	2	5	0	0	0	1	2	3	5	1	5	12	0	0	0	3	5.88280000000001	127.3774	5.59345981956604
CHEMBL2376434	CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cncnc3)ccc21	4.19021376657215	1.00172918241371	4.19021376657215	1.00172918241371	0.339137067157796	392.591	356.303	392.293997152	156	0	0.114810105629177	-0.347143441531584	0.347143441531584	0.114810105629177	0.862068965517241	1.58620689655172	2.31034482758621	15.1086022942232	10.0467819034052	2.1236017672914	-2.16937233636678	2.28592751897192	-2.21454117138805	5.88132249193731	0.296421580370515	1.84339149396687	865.16566906645	20.4764807268718	18.4013740781927	18.4013740781927	14.2618814529232	11.3584453202031	11.3584453202031	7.93597031480454	7.93597031480454	5.89846604037628	5.89846604037628	4.06021064146383	4.06021064146383	-2.2	5279351.5025565	21.5074652777778	11.1055345595028	5.66299522599045	175.532670884158	4.56709964779136	6.32732007476454	0	0	0	0	4.89990973085048	9.96795704189442	0	0	58.9416867821635	42.7699715550684	48.1464199504424	0	0	10.9029249320811	0	19.4349664205363	0	72.3856541484531	13.0895128118252	48.6804034866856	0	11.126902983394	0	0	0	0	32.5244792323614	13.0895128118252	0	64.8595928283249	43.1169519949886	0	22.029827915475	0	33.95	0	0	0	0	0	31.7424771153473	60.5547576530311	6.32732007476454	12.3936871432262	64.602122796606	0	2.47148880385487	0	10.8686846228259	1.36503337613231	5.0396038482783	0	6.81056959319541	15.7574167774671	11.0205363115795	0	0.52	29	0	4	0	0	0	1	2	3	4	0	4	12	0	0	0	3	6.30060000000001	122.965	5.07211658966929
CHEMBL4214887	CCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	9.64012635437554	-0.506859819289924	9.64012635437554	0.119776103342572	0.535157138001679	230.352	204.144	230.199428072	96	0	0.098680131367613	-0.388648204871932	0.388648204871932	0.098680131367613	1.3125	2.0625	2.6875	16.5124957276483	10.1111962212599	2.32097036590661	-2.15256507826275	2.11122062053004	-2.40701873551721	4.8663612565939	0.041921208060458	1.91278517012545	178.401695502202	11.8031186194344	10.3217172122147	10.3217172122147	7.75321885762406	6.51328642803831	6.51328642803831	4.64456982873925	4.64456982873925	3.12496704909671	3.12496704909671	1.98514033397291	1.98514033397291	-0.16	4767.47666570085	13.9031313131313	8.00837284361322	4.783666223886	98.5453149949867	20.8938464298093	0	0	0	0	0	0	0	0	0	32.6070236913947	12.9655780288386	6.54475640591258	24.8566555691575	9.84339034864076	0	0	5.31678860400633	5.73366747716219	57.2776189189652	19.6963947763381	0	0	0	11.0504560811685	0	0	0	43.0526957758234	4.73686295380005	0	39.0278453143207	0	0	0	0	67.51	6.1039663877483	5.10652739484071	0	12.1458072168963	13.1516383704255	6.54475640591258	32.1041081146301	0	0	12.240525803697	10.4705304309622	5.38508030469611	0	0	12.954782202826	5.65112776743074	0	-0.211709069366447	5.80554159296358	4.41517720144999	0	1	16	4	4	0	1	1	0	0	0	4	3	4	8	0	1	1	1	0.633400000000001	65.3509000000001	4.65052820078561
CHEMBL1689491	CCCCCCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	12.1026980508723	-0.055849087964438	12.1026980508723	0.055849087964438	0.330496349803483	306.366	284.19	306.169190564	120	0	0.462344417025745	-0.739362424612265	0.739362424612265	0.462344417025745	1.09090909090909	1.81818181818182	2.59090909090909	16.507339473818	10.1558879755595	2.18465067799801	-2.09522953710627	2.05436058358024	-2.43967403765133	5.66827217618728	-0.671781262264334	1.83328027718955	606.602407878157	15.7862462825598	12.8255342029558	12.8255342029558	10.7363821052185	7.6749362728291	7.6749362728291	5.12321158378636	5.12321158378636	3.40910416926448	3.40910416926448	2.19484990109026	2.19484990109026	-2.15	104978.05000872	16.2244917734877	8.33103991760557	4.17284704482626	129.239896967303	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	44.7397578283179	12.4871886913876	10.9114779977217	6.60688196451292	14.3123815249663	16.981740716219	0	5.09868180830104	0	39.0278453143207	18.6544873160187	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	18.4363805203134	4.73686295380005	10.4145060495546	39.0278453143207	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	16.1824005356792	12.841643245852	19.262464868778	24.2654682738464	0	17.339207611998	4.73686295380005	6.01558615556722	0	0.441284615506747	30.28645755183	0.50875753122888	-0.055849087964438	6.52676555051305	5.81932785120431	2.95766983211424	0	0.533333333333333	22	1	7	0	0	0	1	1	2	5	1	7	9	0	0	0	2	1.858	82.8637000000001	6.16307501132853
CHEMBL3785474	CCCCCCN(CCCCCC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1C(F)(F)F	14.0890168272502	-4.61048427998289	14.0890168272502	0.032803996598639	0.14270435706381	583.695	543.375000000001	583.3021768	226	0	0.416254115691994	-0.422245187087325	0.422245187087325	0.416254115691994	0.952380952380952	1.5952380952381	2.26190476190476	19.4131986363537	9.94172066642994	2.40765568438146	-2.27921384081379	2.40222651829171	-2.39158019195762	6.04186682473942	-0.14069227958179	1.67089803688243	1421.04345350258	30.1143089283765	24.459063143054	24.459063143054	20.2228952161023	15.0378336499264	15.0378336499264	10.9727600105365	10.9727600105365	7.75806026558538	7.75806026558538	5.51215812023435	5.51215812023435	-3.46	2167467450.74945	31.4751104294948	14.6260117546554	7.87819042820704	244.742881842283	4.41715093705335	5.58302014164224	0	0	5.90717972935151	11.8018848365215	9.6944469149223	9.80344970802635	18.2726526687642	0	88.770606547707	49.693708754759	11.8070458373908	29.4251852212252	22.3829332641496	22.5881090882292	0	9.90882225480501	5.10140752573972	83.8530083523068	19.6342692177377	81.7077815943953	0	0	5.62558631907799	13.1712451430245	0	0	41.1619562046649	10.9708357015153	0	94.3670643099543	68.9103992630194	0	10.969244356107	0	66.12	23.4071771573664	22.7603195111681	0	35.7113457443548	10.969244356107	70.5224528636948	23.2080137293394	30.331835342308	0	23.8487916559714	4.41715093705335	47.7516423820965	0	28.889870461024	6.35609427982267	-0.709383533741241	-0.38598377005123	12.9164365955382	3.79157338949487	5.80641686248292	0	0.484848484848485	42	0	6	0	1	1	2	1	3	5	0	9	14	0	0	0	4	7.95210000000001	159.393	5.21968268785985
CHEMBL584903	CCCCCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	11.5499225129188	-0.49941217202952	11.5499225129188	0.43671453940213	0.24477135350779	423.582	394.35	423.198048168	158	0	0.274133686147368	-0.343753623264379	0.343753623264379	0.274133686147368	1.06666666666667	1.8	2.46666666666667	32.1335780875817	10.1103966926478	2.13513245833723	-2.21879054229498	2.31927026378406	-2.23685138152623	7.18451290102632	0.070608825608997	1.76305498719379	935.844711620306	21.3467242148749	17.5969304772535	18.4134270581813	14.6008867481742	10.415916967193	11.2324135481208	7.49317770756439	8.50227663009387	5.07278166383699	6.17998871330634	3.28062499428115	4.22701000712912	-2.7	7989752.17464732	21.9957565026966	10.8996283562859	5.90468995174085	181.909572018082	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	79.4846418488701	36.6041959429338	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	46.0755172969979	11.4446661367631	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.6431676809886	6.54475640591258	6.92373719969062	54.0919153505575	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	5.563451491697	30.2053444062875	35.2665150458733	28.9496166129792	18.3295777085363	43.0128524040782	10.1912315457245	0	1.71229069256261	19.7505257175845	9.80238066484601	5.65064041952266	-0.49941217202952	15.8577604126822	6.74006410050932	5.98575016432219	0	0.333333333333333	30	2	5	0	0	0	2	1	3	5	2	6	10	0	0	0	3	5.82442	123.1737	5.27818938478745
CHEMBL4564736	CCCCCCNc1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12	12.7013842938309	-4.31465356174868	12.7013842938309	0.506366449357521	0.231717137360724	419.516	395.324	419.164303428	154	0	0.415909844904249	-0.369422122910696	0.415909844904249	0.369422122910696	0.931034482758621	1.68965517241379	2.41379310344828	32.1665551501479	10.1422077260424	2.29398809701857	-2.10865193944723	2.30474847176555	-2.05483219226792	7.97925699945762	-0.137136355974932	1.69963719663538	926.728961202778	20.6920236764956	16.2980117411278	17.1145083220555	13.9696763584783	9.76710421694914	10.7527027766026	6.84273133554147	7.78522997640121	4.55468533691107	5.47312931312402	2.95099642260635	3.75794733579582	-2.28	3232908.4018694	21.4293753152133	9.96206606365404	6.09657294388227	172.698573152114	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	62.2135552917062	36.2497413884695	17.6838342271242	11.0801522093133	13.1712451430245	28.4826726593072	0	9.96795704189442	0	49.6926122974056	11.8615450099189	59.6578395310869	0	0	5.31678860400633	18.9891079208595	0	11.7618849493911	16.512713447807	11.9291521241903	0	43.7339266747887	53.6873730295136	0	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	10.9092900885675	47.3825513673749	43.1570839550924	0	24.2654682738464	22.2084828455914	0	38.1041528814929	1.419745327207	9.24859845751891	5.00451932020768	1.01858828818603	1.31379035211422	13.0669720816078	0.369723428071086	3.03724319692781	0	0.363636363636364	29	1	3	0	0	0	2	1	3	4	1	7	9	0	0	0	3	6.93310000000001	113.1747	4.72033305595155
CHEMBL3092931	CCCCCCOc1ncc(-c2ccccc2OC)n1C	5.77005432728647	0.65963388133031	5.77005432728647	0.65963388133031	0.687375599132702	288.391	264.199	288.183778008	114	0	0.295966483583234	-0.496054093194521	0.496054093194521	0.295966483583234	1.14285714285714	1.95238095238095	2.71428571428571	16.494288746835	10.1314216446936	2.12464691440411	-2.09928206264102	2.30591201078789	-2.03271715015418	5.67113486051192	0.27352977675145	2.0612394000382	563.6677931142	15.0791395013733	13.1332090238085	13.1332090238085	10.2743869076792	7.55453677899058	7.55453677899058	5.09443592804326	5.09443592804326	3.55753954940426	3.55753954940426	2.32546488441663	2.32546488441663	-1.97	79891.6061407779	15.4194308312868	7.71750085785647	3.77556974084201	126.273904588304	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	38.3189362053919	18.5535557598492	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	32.6070236913947	13.7166795057905	30.4623118454595	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	0	32.6070236913947	30.4623118454595	0	11.2573794865455	0	36.28	0	0	0	0	6.01046483958684	30.0345949072683	19.262464868778	7.10979754127753	42.0770834759281	11.9077157206378	9.4737259076001	13.1474724877642	0	4.37049878747795	0	2.02022331167443	0.842588698996076	8.59858504266451	6.61205706103153	2.92594225841437	3.64929901864363	0.470588235294118	21	0	4	0	0	0	1	1	2	4	0	4	8	0	0	0	2	4.0548	84.8330000000001	4.48148606012211
CHEMBL4466448	CCCCCCS[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	6.59949688208617	-0.658286393165316	6.59949688208617	0.206349678760393	0.445830780762807	384.582	348.294	384.233430632	150	0	0.201280266157324	-0.335117198138022	0.335117198138022	0.201280266157324	1	1.84615384615385	2.65384615384615	32.1666522664491	9.58203070664415	2.68777568599781	-2.59938691564575	2.60875832013805	-2.69541975684291	7.99273536820067	-0.567912788976221	1.52575124304943	502.402749233397	18.3635965517494	16.869304098136	17.6858006790637	12.4997843189704	10.8166542638744	11.8654090538551	9.20514514967258	10.4113423901756	7.37713450166061	8.77045622821947	5.79093061633864	7.06675286552411	0.19	970857.828053556	19.5039979867523	7.54834777318069	3.157203781246	162.521354960776	9.4737259076001	5.43599837156908	11.8910775403189	5.7871111525706	0	0	0	9.77514190651223	0	11.7618849493911	40.0336764678499	56.1135954366256	12.3387276690874	0	19.2488678141123	11.7618849493911	0	0	23.6716241846456	102.175708846629	5.75285360674679	0	0	0	0	0	0	11.7618849493911	28.8670406712054	19.2488678141123	23.6716241846456	79.0615217821706	0	0	0	0	36.92	11.3881619635543	0	0	11.7260251009043	23.6716241846456	12.841643245852	44.2777833443029	0	18.6856221490817	20.7712115990719	19.2488678141123	13.0174012608563	1.98802791950113	12.0852666092772	0	-0.204003564101643	2.54070394301561	0	9.40954559296062	8.99639157182409	0	1	26	0	4	1	4	5	0	0	0	5	0	5	6	1	4	5	5	5.50790000000001	103.428	5.23657200643706
CHEMBL507489	CCCCCCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13.8652348726998	-0.960248115163368	13.8652348726998	0.016967122567321	0.095081377553632	574.758	528.39	574.329439192	226	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	0.952380952380952	1.64285714285714	2.26190476190476	16.6649188621768	9.47576285918959	2.52330283604773	-2.56944888845627	2.61716114217344	-2.4835755324024	6.0781820437107	-0.01896615938502	1.48140153651201	1225.11062131305	29.5285224907496	25.2388029455168	25.2388029455168	20.4021471093911	15.8312343659714	15.8312343659714	12.8020416711938	12.8020416711938	9.69447463003987	9.69447463003987	8.07955778245871	8.07955778245871	-2.96	2684383040.55139	30.4962402399082	14.0072672368333	7.14807728139655	249.997925219112	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	44.3949563122258	116.003672955363	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	82.9677655212735	27.1165037764032	70.2914799760885	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	17.7537181384842	108.538285255579	42.4742225176035	0	6.07602010683388	0	82.06	5.96930528795185	14.6956017629844	0	23.5546292135585	13.2137639290258	65.8768709385631	50.5092028521791	43.5273060287917	0	19.0564713366138	14.2105888614001	17.2404757523137	0	25.0979008541174	9.21052169540141	4.07646106763837	2.2037400635394	10.9217036729983	16.3046618444611	3.36571420539019	1.66215417747345	0.555555555555556	42	1	6	4	0	4	2	0	2	5	1	6	16	4	0	4	6	7.87080000000001	164.2268	5.86966623150499
CHEMBL2375478	CCCCCCc1cn(C2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1	13.2144015656115	-0.772609006278514	13.2144015656115	0.151570180477558	0.707061826359381	379.46	354.26	379.18959166	146	0	0.228346400963721	-0.480594029217498	0.480594029217498	0.228346400963721	1.07142857142857	1.78571428571429	2.5	16.5158559293693	9.82705905639926	2.51931551738677	-2.26808385489698	2.46643675849948	-2.33651930831791	6.26519228862199	0.024551281434592	1.67011099887542	970.911527851937	19.8885405781318	16.566021178962	16.566021178962	13.4366888351315	9.96053700292591	9.96053700292591	8.05523068682826	8.05523068682826	5.51760039743018	5.51760039743018	4.12592308670879	4.12592308670879	-2.76	2994828.4159402	18.5962423259957	7.00218357449889	2.96733460656485	164.128346023777	4.73686295380005	11.6428916401316	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	55.66505543797	26.6891176452333	17.3237465550071	11.2670325249177	14.3259373219437	11.5664898927299	0	14.9938698391011	0	64.5182113538336	0	58.6154122254274	0	0	0	0	0	0	32.1614105428146	11.1576845767261	0	78.90624426631	41.794581247185	0	0	0	74.08	11.6428916401316	9.58907436814364	0	17.3256547643861	16.7000075134633	18.5355712407005	19.262464868778	28.9472712089916	20.0443179709943	17.2358041036465	4.73686295380005	7.69335062189094	0	26.1505039163201	8.57673225308642	1.34075119330574	-0.249864830793797	6.42046681342563	7.37558206700781	5.94247796575719	0	0.454545454545454	28	0	6	1	1	2	1	1	2	6	0	6	6	0	0	0	4	4.0841	104.198	4.99267904707726
CHEMBL3974809	CCCCCCc1cn(CC2CC3=C(O2)c2ccccc2C(=O)C3=O)nn1	12.4209005261516	-0.443144920635208	12.4209005261516	0.215233779985313	0.555493267023732	365.433	342.249	365.173941596	140	0	0.233565976014642	-0.487048240726076	0.487048240726076	0.233565976014642	1.11111111111111	1.92592592592593	2.74074074074074	16.4980426143433	9.87609864908354	2.39512670743804	-2.15998828623959	2.38664974131754	-2.22021747793138	6.51926287642602	-0.11151581038212	1.42250871633443	912.900583436027	18.8027541405049	15.4802347413351	15.4802347413351	13.169035095596	9.64284369669055	9.64284369669055	7.19807294224228	7.19807294224228	5.15029576716692	5.15029576716692	3.745826894803	3.745826894803	-2.76	2539837.95072285	17.6437402886401	7.46530734308643	3.43587858602394	157.763403909381	4.73686295380005	11.8631312594045	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	55.66505543797	12.841643245852	23.7445681779331	17.8117889308303	14.3259373219437	17.3256547643861	0	14.9938698391011	0	58.0973897309075	0	52.8562473537712	0	0	0	0	0	0	32.6643261195793	22.4969781667105	0	60.6432134766349	36.0354163755288	0	5.75916487165618	0	74.08	11.5664898927299	9.58907436814364	0	6.1039663877483	29.861298922261	24.0990227323975	19.262464868778	16.8145370720684	18.3295777085363	17.2358041036465	4.73686295380005	7.82909466950998	0	24.7284821931237	8.42280908467101	2.61930696346236	-0.328491461590758	7.12940447188292	7.89024936879243	2.70914471014834	0	0.428571428571429	27	0	6	1	1	2	1	1	2	6	0	6	7	0	0	0	4	3.3665	100.0575	5.46597389394387
CHEMBL584491	CCCCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	11.5214537289555	-0.500912007663971	11.5214537289555	0.434897122811986	0.280752189564131	409.555	382.339	409.182398104	152	0	0.274133686147368	-0.343753624692147	0.343753624692147	0.274133686147368	1.10344827586207	1.82758620689655	2.48275862068966	32.1335780220726	10.1127658126978	2.13410029120858	-2.21776029251664	2.31885657049372	-2.23651582566539	7.18451155294995	0.070608929554349	1.77734252700445	920.055822495708	20.6396174336883	16.889823696067	17.7063202769947	14.1008867481742	9.91591696719304	10.7324135481208	7.13962431697111	8.1487232395006	4.82278166383699	5.92998871330634	3.10384829898451	4.05023331183249	-2.7	4893990.79795509	21.0195744733983	10.1844016933785	5.65117198589585	175.544629903685	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	73.063820225944	36.6041959429338	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	39.6546956740719	11.4446661367631	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.6431676809886	6.54475640591258	6.92373719969062	47.6710937276315	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	5.563451491697	35.0824915999888	23.968546229246	28.9496166129792	18.3295777085363	43.0128524040782	10.1912315457245	0	1.70653580573133	19.6851703595471	9.77705611836075	5.63611305030723	-0.500912007663971	15.8202058264155	5.4173759697573	5.95845487754469	0	0.304347826086956	29	2	5	0	0	0	2	1	3	5	2	6	9	0	0	0	3	5.43432000000001	118.5567	5.2958494831602
CHEMBL1223540	CCCCCNC(=O)COC(=O)/C=C/c1ccc(O)c(O)c1	11.4480665348861	-0.656228715251532	11.4480665348861	0.236601290729159	0.29519446678922	307.346	286.178	307.141972772	120	0	0.330773521040936	-0.504259631901577	0.504259631901577	0.330773521040936	1.22727272727273	2	2.68181818181818	16.5359827716366	10.1631812802641	2.04293549346337	-2.04269363621825	2.24748987083944	-2.28807411390321	5.88889153261099	-0.143287990905212	2.31495043332198	539.337745073587	16.3720327201867	12.5414573142724	12.5414573142724	10.5240758054532	7.16119220239921	7.16119220239921	4.74625559607288	4.74625559607288	2.85935739352388	2.85935739352388	1.64702523464683	1.64702523464683	-2.5	63574.9855296493	17.5512820512821	9.43877551020408	6.78444286222855	128.966140348873	20.2667063474878	0	18.1059056310807	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	25.8317475140042	30.1930273583801	12.6207765127465	0	24.5389921116251	17.9525051241372	0	5.31678860400633	0	26.1862020684686	13.1516383704255	29.8385728039157	0	11.4990236665678	5.31678860400633	0	11.4990236665678	0	35.2411781774102	14.3259373219437	0	31.7496535601656	24.2751213122187	0	6.07602010683388	0	95.86	5.96930528795185	14.6956017629844	0	24.0130853604322	12.1082078976096	25.3384849756119	24.2751213122187	0	0	12.240525803697	9.84339034864076	4.78686822877299	0	22.8418311926469	21.1290568472675	0.524321433345569	-1.50199175916006	4.14177788758455	5.58532903822036	2.32614046465549	0	0.375	22	3	6	0	0	0	1	0	1	5	3	6	8	0	0	0	1	1.9606	82.2993	3.80966830182971
CHEMBL1689499	CCCCCOCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-]	12.1895984068941	-0.094297813261107	12.1895984068941	0.094297813261107	0.339149969306883	308.338	288.178	308.14845512	120	0	0.46234447061647	-0.739362401017543	0.739362401017543	0.46234447061647	1.22727272727273	2.04545454545455	2.77272727272727	16.5084185796832	10.2606167378304	2.19954653867285	-2.10321067772341	2.15103217205043	-2.44018325769448	5.69532620007221	-0.671789269140528	2.09275001035306	635.759213582883	15.9493829893763	12.7422186618569	12.7422186618569	10.6682337577966	7.19799231104786	7.19799231104786	4.78203526273159	4.78203526273159	3.20995346069563	3.20995346069563	1.99880943830181	1.99880943830181	-2.35	96538.1928276768	16.0280288329063	7.59937689865243	3.6427152798587	127.988500082413	19.8882319571547	5.74951183328391	12.2475174651157	5.09868180830104	0	11.4650399986028	0	10.0471962459126	0	0	19.7653804455426	18.5535557598492	4.84511092926006	19.7830465742521	19.0492444787664	16.981740716219	0	5.09868180830104	0	26.1862020684686	25.7642848572963	28.6136072549394	0	5.74951183328391	19.6291701289727	5.94833928098649	5.74951183328391	0	25.546178061591	4.73686295380005	10.4145060495546	26.1862020684686	18.1991012053848	0	11.0334014352325	0	97.26	0	10.4145060495546	0	23.7125574637185	21.9319123689631	19.262464868778	19.2425316782008	6.06636706846161	0	17.339207611998	9.4737259076001	10.9485820975456	0	0.3945134952129	30.4921313253646	0.350043654871397	0.390763914503786	4.59826900147111	3.17008934698571	2.83537533632727	1.48689849438434	0.5	22	1	8	0	0	0	1	1	2	6	1	8	8	0	0	0	2	1.0864	80.1817	4.97506744776953
CHEMBL1689488	CCCCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	12.0307855762063	-0.060933773200638	12.0307855762063	0.060933773200638	0.354164215207338	278.312	260.168	278.137890436	108	0	0.462344417025745	-0.739362424612265	0.739362424612265	0.462344417025745	1.2	1.95	2.7	16.5073329019829	10.2607444675028	2.18440951801098	-2.09428910742514	2.04866176082631	-2.43967247208116	5.66825993254015	-0.671781259219846	2.0160990830778	576.789978241409	14.3720327201867	11.4113206405827	11.4113206405827	9.73638210521845	6.6749362728291	6.6749362728291	4.41610480259982	4.41610480259982	2.90910416926448	2.90910416926448	1.84129651049699	1.84129651049699	-2.15	39029.3844320374	14.2631458041638	6.85497147877203	3.23900356539688	116.51001273851	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	31.8981145824659	12.4871886913876	10.9114779977217	6.60688196451292	14.3123815249663	16.981740716219	0	5.09868180830104	0	26.1862020684686	18.6544873160187	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	18.4363805203134	4.73686295380005	10.4145060495546	26.1862020684686	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	16.1824005356792	19.262464868778	0	24.2654682738464	0	17.339207611998	4.73686295380005	5.92831120874276	0	0.433680161879567	30.1035189544903	0.502682543760286	-0.060933773200638	6.50454230519915	3.2067064372067	2.88149216192191	0	0.461538461538462	20	1	7	0	0	0	1	1	2	5	1	7	7	0	0	0	2	1.0778	73.6297	5.05314130628493
CHEMBL442636	CCCCCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13.8090620331936	-0.961168254052257	13.8090620331936	0.020664396229872	0.105242730800417	560.731	516.379	560.313789128	220	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	0.975609756097561	1.65853658536585	2.26829268292683	16.6649169049979	9.47576338519649	2.52326779277424	-2.5694483017755	2.61711509770271	-2.4835751891386	6.07817575326884	-0.018966001219441	1.48629097800143	1208.7705189528	28.821415709563	24.5316961643303	24.5316961643303	19.9021471093911	15.3312343659714	15.3312343659714	12.4484882806005	12.4484882806005	9.44447463003986	9.44447463003986	7.90278108716207	7.90278108716207	-2.96	1646007882.56551	29.5295650103521	13.3462475338449	6.9246895589323	243.632983104715	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	37.9741346892998	116.003672955363	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	76.5469438983475	27.1165037764032	70.2914799760885	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	17.7537181384842	102.117463632653	42.4742225176035	0	6.07602010683388	0	82.06	5.96930528795185	14.6956017629844	0	23.5546292135585	13.2137639290258	65.8768709385631	44.0883812292531	43.5273060287917	0	19.0564713366138	14.2105888614001	17.1955363276611	0	25.0224738515489	9.19472773995158	4.05985103695637	2.19684303018537	10.8908254871579	15.0191297410878	3.34401416353305	1.65993195525123	0.542857142857143	41	1	6	4	0	4	2	0	2	5	1	6	15	4	0	4	6	7.48070000000001	159.6098	5.88272870434424
CHEMBL2375474	CCCCCc1cn(C2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1	13.2573696216702	-0.583286089611848	13.2573696216702	0.158580569445919	0.731856125992405	379.46	354.26	379.18959166	146	0	0.22834091760037	-0.483114604992398	0.483114604992398	0.22834091760037	1.14285714285714	1.85714285714286	2.57142857142857	16.510105842289	9.79269988919492	2.45662280865177	-2.39216030966909	2.43130449473409	-2.40930389914815	6.26150945648322	-0.003245868911029	1.74533706748511	970.911527851937	19.8885405781318	16.566021178962	16.566021178962	13.4098153815938	9.93366354938824	9.93366354938824	8.17530570945949	8.17530570945949	5.42184505339766	5.42184505339766	4.02375713132977	4.02375713132977	-2.76	2796559.14264908	18.5962423259957	7.00218357449889	3.16763959654961	164.128346023777	4.73686295380005	5.60105081098369	11.5424098180211	5.78324494636494	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	49.244233815044	26.6891176452333	23.7445681779331	17.3088733540657	14.3259373219437	11.5664898927299	0	14.9938698391011	0	64.5182113538336	0	58.6154122254274	0	0	0	0	0	0	32.1614105428146	11.1576845767261	0	78.90624426631	41.794581247185	0	0	0	74.08	5.60105081098369	9.58907436814364	0	23.367495593534	23.1208291363893	31.3772144865525	0	28.9472712089916	20.0443179709943	17.2358041036465	4.73686295380005	7.73907695409048	0	26.3177809661933	8.59434334845049	1.56236380715409	-0.228726351460387	6.56057091463492	6.67604672407958	6.02854363685755	0	0.454545454545454	28	0	6	1	1	2	1	1	2	6	0	6	5	0	0	0	4	4.0841	104.198	5.43651891460559
CHEMBL4083721	CCCCN(CCCC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13.7729705773941	0.006805352034689	13.7729705773941	0.006805352034689	0.465887799674109	431.661	386.301	431.3399443	176	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.935483870967742	1.61290322580645	2.29032258064516	16.5459001152723	9.47362248411165	2.61793833102994	-2.59061207844074	2.657181273329	-2.56732329346438	5.79881919832231	-0.192134271969119	1.50955388849878	669.392697176197	22.2254038713152	20.4582047494513	20.4582047494513	14.8465376582901	13.3302945519879	13.3302945519879	11.6453336683358	11.6453336683358	10.0963412413907	10.0963412413907	8.20632548904816	8.20632548904816	-1.06	10575792.6828452	23.1100912295137	9.05845756758331	3.94786407599833	189.400844487822	9.63677268465053	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	40.5365920446145	80.9561032142151	30.8432309503093	0	14.3259373219437	11.8764850173034	0	4.89990973085048	34.5016051234391	110.848774661623	13.0895128118252	0	0	0	0	0	0	0	35.9698739477273	14.3259373219437	34.5016051234391	104.744808273875	0	0	0	0	46.61	0	9.58907436814364	0	28.8211586606551	30.0817194907617	58.0352641723072	25.683286491704	0	0	32.594858529613	4.73686295380005	5.8448501255495	0	27.9126211843684	0	0.303580078055863	2.69238078074459	0	13.085090806456	11.1614770248257	0	0.925925925925926	31	0	4	3	1	4	0	0	0	3	0	4	7	3	1	4	4	5.97960000000001	123.386	4.39653084026616
CHEMBL3786231	CCCCN(CCCC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.5155607609716	-0.424927057370239	13.5155607609716	0.040522119341564	0.382268491091249	459.59	426.326	459.252191916	178	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.02941176470588	1.70588235294118	2.41176470588235	16.3926874910984	9.98420084903068	2.34293749895425	-2.2646453519588	2.32441958749902	-2.38753614105735	6.04127878034765	-0.133860001351332	1.65146565090515	1194.2468240986	23.9156383156272	20.0740928684697	20.0740928684697	16.6008867481742	12.3042202737459	12.3042202737459	8.88422053299437	8.88422053299437	6.31721711666678	6.31721711666678	4.39803016770561	4.39803016770561	-3.25	69333664.9296877	23.8930452674897	11.2512153621779	5.44757785467128	200.421565061521	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	75.2200541929262	43.6273416862974	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	9.90882225480501	5.10140752573972	51.9934233431592	19.6342692177377	82.2106971711599	0	0	5.62558631907799	0	0	0	41.1619562046649	4.79453718407182	0	63.1203263265532	74.976766331481	0	10.969244356107	0	66.12	5.62558631907799	9.58907436814364	0	11.9490205584995	29.8237346649485	49.722475009691	0	11.0752795924161	54.5973036161545	18.7473841302317	9.51855846279307	5.54694713287277	0	28.5419547263677	7.13758642405235	2.14215438852843	-0.040522119341564	18.9398928460098	4.77849165161946	6.45349494989102	0	0.392857142857143	34	0	6	0	1	1	2	1	3	5	0	6	10	0	0	0	4	5.37290000000001	135.923	5.31247103878537
CHEMBL568121	CCCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	11.4883957079167	-0.502729424254115	11.4883957079167	0.432651943748625	0.413989403857305	395.528	370.328	395.16674804	146	0	0.274133686147368	-0.343753802928906	0.343753802928906	0.274133686147368	1.14285714285714	1.85714285714286	2.5	32.1335779565693	10.1145351893011	2.13213964426458	-2.2153592804574	2.31817579097708	-2.23538064984461	7.18451004829775	0.070609012021472	1.78147800309197	904.291117605794	19.9325106525018	16.1827169148804	16.9992134958082	13.6008867481742	9.41591696719304	10.2324135481208	6.78607092637784	7.79516984890733	4.57278166383699	5.67998871330634	2.90015878311794	3.84654379596592	-2.7	3009810.93259698	20.0450790967274	9.48201093948781	4.96673953765501	169.179687789289	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	66.642998603018	36.6041959429338	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	33.2338740511458	11.4446661367631	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.6431676809886	6.54475640591258	6.92373719969062	41.2502721047055	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	5.563451491697	41.5033132229148	11.126902983394	28.9496166129792	18.3295777085363	47.9968309250254	5.20725302477729	0	1.69893589076535	19.6025859832132	9.74660320741333	5.61810197903338	-0.502729424254115	15.7739706845933	4.14389501982305	5.9186366594126	0	0.272727272727273	28	2	5	0	0	0	2	1	3	5	2	6	8	0	0	0	3	5.04422	113.9397	5.19314197048118
CHEMBL2385333	CCCCNC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	12.8685648498082	-0.150589324207049	12.8685648498082	0.150589324207049	0.448217336068173	419.377	399.217	418.06733962	140	0	0.254423721755402	-0.389892913591346	0.389892913591346	0.254423721755402	1	1.55555555555556	2.11111111111111	35.4967850835739	9.97352453054369	2.23863379907367	-2.09846579985805	2.44715116455155	-2.24748523730406	7.199850993327	0.095481884074178	2.13257751756909	934.065502947254	19.3885405781318	14.8898982932125	17.2182527661771	13.0072390530475	8.73240662517149	10.3048321521177	6.16867726874248	8.0937476710097	4.2177368493707	5.7896773789547	2.83777467556149	4.18239521103667	-2.01	1447650.27463445	19.7433562922664	8.78556312217212	4.46180599574589	172.668472808447	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	60.8119068769281	41.8131928801664	27.0306217187935	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	0	19.7653804455426	12.2784238830748	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	12.4519361352641	0	0	30.1233691213115	48.5309365476929	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	5.90717972935151	27.1545565017801	34.4091449146443	11.3367858779347	0	48.5309365476929	12.240525803697	28.9355472576272	0	13.4878627023319	13.8057228503541	4.77920569441234	9.49614128418857	-0.150589324207049	14.9850194528718	1.94004652950506	2.7121463660988	0	0.190476190476191	27	3	3	0	0	0	2	1	3	3	2	6	6	0	0	0	3	6.501	116.8646	4.75080164260889
CHEMBL4105434	CCCCOC(=O)c1c(-c2ccccc2)nn2ccccc12	12.5131864134543	-0.311571239606954	12.5131864134543	0.311571239606954	0.528243651620805	294.354	276.21	294.136827816	112	0	0.34215372159961	-0.461982141396429	0.461982141396429	0.34215372159961	1.13636363636364	1.90909090909091	2.68181818181818	16.5328845793681	10.0698802248812	2.21308682659073	-2.0459525152201	2.26339434799486	-2.06994124515079	6.02875848049125	0.050268507675773	2.07436444981507	778.141309365032	15.3635965517494	12.5283965381939	12.5283965381939	10.8088617502899	7.50880142861012	7.50880142861012	5.10955273760618	5.10955273760618	3.5223709966363	3.5223709966363	2.37942216504672	2.37942216504672	-2.62	183399.680391885	14.3228480670936	6.43193235651618	2.72330694939521	128.894537171658	4.73686295380005	11.2573794865455	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	0	49.7427612333863	18.5535557598492	11.7602950633101	12.1235826821292	9.53140013787187	11.4860060055681	0	9.61407970191666	0	19.7653804455426	6.60688196451292	60.291231611003	0	11.2573794865455	0	0	0	0	22.1902669543814	4.73686295380005	0	30.1233691213115	54.727780119306	0	16.7740802041617	0	43.6	0	4.79453718407182	0	5.96930528795185	17.8642614510584	23.9217954551653	0	4.51539789361562	54.727780119306	12.0224190079917	4.73686295380005	7.12579081632653	0	12.5131864134543	4.54806209057697	2.86823572793315	-0.311571239606954	15.3851704337229	3.69821541598733	2.50624367493911	0	0.222222222222222	22	0	4	0	0	0	1	2	3	4	0	4	5	0	0	0	3	3.9582	85.8185	5.58502665202918
CHEMBL4088648	CCCCOC(=O)c1c(-c2ccccc2Cl)nn2ccccc12	12.5814025888133	-0.366139140841522	12.5814025888133	0.366139140841522	0.507096849501195	328.799	311.663	328.097855464	118	0	0.34215467617699	-0.461982136154157	0.461982136154157	0.34215467617699	1.21739130434783	2	2.78260869565217	35.4956917443367	10.0671122606629	2.227712692529	-2.05720709726462	2.31496613723569	-2.07121256061784	6.33119224985122	0.050268938054101	2.12057298809888	841.908797499421	16.2338400397525	12.8290107420135	13.584939688032	11.2195453528128	7.61445033178139	7.99241480479062	5.22337361187735	5.63057373861796	3.60412254998271	3.93371077102276	2.42311651579845	2.64835316324123	-2.33	261818.441716144	15.5613100625398	6.83591838653449	3.0778365592135	139.19780339854	4.73686295380005	11.2573794865455	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	0	49.2109669866956	24.6199228283108	11.7602950633101	17.1462159958705	9.53140013787187	23.0869458958006	0	9.61407970191666	0	19.7653804455426	6.60688196451292	59.2474978562827	0	11.2573794865455	0	0	0	11.6009398902325	22.1902669543814	4.73686295380005	0	30.1233691213115	48.6614130508444	5.02263331374133	16.7740802041617	0	43.6	0	4.79453718407182	0	5.96930528795185	28.403595482416	18.405094737549	0	16.7786085336903	36.3982024107697	12.0224190079917	16.3378028440326	7.07726977828168	6.28842046254188	12.5814025888133	5.07863089989082	2.43271103657512	-0.366139140841522	12.9453142829293	3.61536728393616	2.45813391898439	0	0.222222222222222	23	0	4	0	0	0	1	2	3	4	0	5	5	0	0	0	3	4.6116	90.8285	4.58670023591875
CHEMBL1689487	CCCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	11.9844632621567	-0.06463104686319	11.9844632621567	0.06463104686319	0.358701326954631	264.285	248.157	264.122240372	102	0	0.462344417025732	-0.739362424612265	0.739362424612265	0.462344417025732	1.26315789473684	2	2.73684210526316	16.5073277159655	10.2942064428664	2.18420145588914	-2.09337768389891	2.04737533801774	-2.4396661802283	5.66825367047176	-0.671781256768021	2.12899292284335	561.910947276627	13.6649259390002	10.7042138593962	10.7042138593962	9.23638210521845	6.1749362728291	6.1749362728291	4.06255141200654	4.06255141200654	2.65910416926448	2.65910416926448	1.63357200517843	1.63357200517843	-2.15	23751.6863235251	13.2856252304844	6.14476682093272	2.99716008369294	110.145070624113	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	25.4772929595399	12.4871886913876	10.9114779977217	6.60688196451292	14.3123815249663	16.981740716219	0	5.09868180830104	0	19.7653804455426	18.6544873160187	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	18.4363805203134	4.73686295380005	10.4145060495546	19.7653804455426	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	16.1824005356792	12.841643245852	0	24.2654682738464	0	17.339207611998	4.73686295380005	5.86047170256992	0	0.428680161879567	29.9841527656747	0.498619948106782	-0.06463104686319	6.49050704946809	1.98819400348396	2.8140054156802	0	0.416666666666667	19	1	7	0	0	0	1	1	2	5	1	7	6	0	0	0	2	0.6877	69.0127	5.02734770707699
CHEMBL4216375	CCCCOP(=O)(OCCCC)C1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4	14.8647418010414	-3.72823552672098	14.8647418010414	0.192337288265792	0.182180494434191	541.581	505.293	541.222939122	204	0	0.357119412362141	-0.492856339904924	0.492856339904924	0.357119412362141	0.921052631578947	1.57894736842105	2.21052631578947	31.1915236938026	9.89265479584941	2.47277131163632	-2.41375495109847	2.68552343564595	-2.30444687174077	7.54020701991271	0.173730405065429	1.77052762920366	1361.02421203514	26.8632320728199	22.7433645768802	23.6377917678801	18.4672054619502	13.2015908708772	14.8134337653819	9.54860455059414	11.6338104550451	7.17424963098276	9.46285695076101	5.27404995027985	7.51045143914793	-2.93	494786139.899433	26.668169731908	11.0493535820693	4.48636935935964	223.806792500986	32.8948558694743	0	28.7809765668255	6.79294230609983	0	7.59576232678788	4.56504828493133	0	0	0	38.8218517821565	48.0567872258603	23.560799180536	33.1207452862645	32.5599944235552	24.055597030401	0	0	0	45.3136901247752	46.1738830312084	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	7.59576232678788	41.2739733003579	13.612542608355	0	50.8771416164721	36.3982024107697	0	21.8993514123236	0	75.69	13.3786915604778	4.56504828493133	0	6.79294230609983	30.4622994288775	64.5829875036921	0	14.2195950825551	36.2130499873741	25.9802085363045	27.9949461386238	50.1787789832278	0	2.0166975308642	1.9625120050571	3.54227888531956	1.7441400971426	12.0137546384358	3.40180026440447	5.02906465622894	1.4165284948751	0.448275862068966	38	0	8	0	2	2	3	0	3	8	0	9	11	0	0	0	5	7.52760000000001	149.0815	4.90657831483776
CHEMBL4209053	CCCCOP(=O)(OCCCC)C1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4	14.7968208826741	-3.68997022059853	14.7968208826741	0.119007352609445	0.213797538015666	525.538	493.282	525.191638994	196	0	0.357119440382102	-0.45358151592703	0.45358151592703	0.357119440382102	0.864864864864865	1.51351351351351	2.24324324324324	31.191523614737	9.89346676918688	2.47867634622192	-2.4093690243712	2.68851862850947	-2.30198519077635	7.54020774321324	0.171411722158191	1.57479345147901	1376.93868524549	25.5703388540064	21.4504713580667	22.3448985490666	18.0529918995771	12.9624445591391	14.5742874536438	9.54688252492285	11.6320884293738	7.1679030974143	9.45651041719255	5.31717405797194	7.55357554684002	-2.93	477579554.656509	24.4092087168202	9.74761063368964	4.02396131392729	216.43601923306	32.8948558694743	0	28.7809765668255	13.5858846121997	0	7.59576232678788	4.56504828493133	0	0	0	38.8218517821565	48.0567872258603	23.560799180536	18.9011502037094	32.5599944235552	24.055597030401	0	0	0	45.3136901247752	38.7472302547532	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	7.59576232678788	33.8473205239027	13.612542608355	0	50.8771416164721	36.3982024107697	0	21.8993514123236	0	75.69	13.3786915604778	4.56504828493133	0	13.5858846121997	30.4622994288775	64.5829875036921	0	0	36.2130499873741	25.9802085363045	27.9949461386238	50.2027032754413	0	2.03058641975309	1.98394590423405	3.65222550285546	1.94963826059531	12.0941940595747	3.44241040622673	5.19073795276453	-1.74088622588953	0.428571428571429	37	0	8	0	3	3	3	0	3	8	0	9	9	0	0	0	6	7.23910000000001	142.1005	4.92445303860747
CHEMBL4204182	CCCCOP(=O)(OCCCC)C1c2ccccc2-c2ccc3ccccc3c2N1C	14.3507991622575	-3.45029553256488	14.3507991622575	0.439289887251197	0.253005532975249	437.52	405.264	437.211980514	164	0	0.356970206065541	-0.355873759885046	0.356970206065541	0.355873759885046	0.838709677419355	1.48387096774194	2.19354838709677	31.1915229299183	9.90455525585126	2.44518055255053	-2.40684479911522	2.6618577026854	-2.29810012518487	7.54004359393502	0.191910156678607	1.87142651674101	1082.95718021186	21.8467242148749	18.7126657105967	19.6070929015966	15.1035021567939	11.3305638373092	12.9424067318138	8.16807876409708	10.253284668548	5.98706283331939	8.29564190672405	4.38401137308658	6.61368511125741	-2.13	12578333.9491625	22.0778406461613	9.56345505817833	4.17125922128625	185.263616393298	13.9474040542741	0	5.78292923368987	0	0	7.59576232678788	4.56504828493133	0	0	0	87.3527883298494	29.3547704437108	17.997347688839	18.9011502037094	13.612542608355	24.055597030401	0	0	0	45.3136901247752	25.1613456425535	66.2271221763131	0	11.126902983394	4.89990973085048	5.68738627468356	0	7.59576232678788	20.261435911703	13.612542608355	0	50.8771416164721	60.6636706846161	0	21.8993514123236	0	38.77	13.3786915604778	4.56504828493133	0	0	13.2137639290258	53.4472514559434	5.3862242144648	0	19.1804061196004	67.2783206779246	9.04749432342364	26.5550409423029	0	2.12367976820358	2.31531072639749	4.34333049886621	-0.476186696900983	20.9241497115949	3.69097307594602	5.09414489844504	-1.43155403596624	0.384615384615385	31	0	4	0	1	1	3	0	3	4	0	5	9	0	0	0	4	7.78170000000001	129.8545	5.10237290870956
CHEMBL1798013	CCCCOc1cc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1OC	12.2546934723923	-0.493261880740586	12.2546934723923	0.123573799954121	0.567693009616749	431.533	398.269	431.242021156	170	0	0.409778458860527	-0.492869212740741	0.492869212740741	0.409778458860527	1.2258064516129	1.96774193548387	2.61290322580645	16.5704405463024	9.9685642712839	2.29797224984236	-2.31754027409452	2.3335973125357	-2.40895509124783	5.6786451395698	0.019772387536166	1.64219632829151	866.337164503078	22.4325106525018	19.1420307838835	19.1420307838835	14.8021749124473	10.9314375737406	10.9314375737406	8.76553942191314	8.76553942191314	5.11491066139354	5.11491066139354	3.40882496710559	3.40882496710559	-2.77	8813916.35718745	22.904977340445	10.0247546300153	6.11743283809544	183.403770878488	23.633593529224	5.60105081098369	11.4990236665678	11.7151284200258	0	6.09324007093842	0	4.79453718407182	4.98397852094721	0	18.5012220797421	58.2327776732347	24.5708703496835	13.7166795057905	23.5282209824453	6.09324007093842	0	15.0405515089231	0	64.8971921476116	26.8061923176156	24.0898251274107	0	22.8868796562647	9.4737259076001	4.79453718407182	11.4990236665678	0	53.5410347084609	4.73686295380005	0	65.1868652586538	22.7221961423582	0	11.3878559896969	0	86.92	5.60105081098369	4.79453718407182	0	12.0111461170998	42.9105468629317	31.246737983401	0	12.009707272128	38.9703128044567	17.0643789777633	18.7336837983735	22.2777073643877	0	18.6109019653399	4.16957962236777	0.320154245581385	2.59508282913865	5.63041408151163	3.2778016883078	9.57888995483571	1.62280158186279	0.608695652173913	31	0	8	0	1	1	1	1	2	7	0	8	7	0	1	1	3	5.03860000000001	116.471	3.88605664769316
CHEMBL1795419	CCCCOc1cc(-c2noc(C3CCNCC3)n2)ccc1OC	5.83428668188273	0.352799045607938	5.83428668188273	0.352799045607938	0.784369750900643	331.416	306.216	331.18959166	130	0	0.229671283368995	-0.492869212740741	0.492869212740741	0.229671283368995	1.25	2.08333333333333	2.83333333333333	16.5141275634714	9.98171114889087	2.21730049080807	-2.18096561992252	2.32553437667377	-2.26257850336529	5.60289904395822	0.288165354537644	1.77984272109971	650.708584491069	16.7778101141225	14.3783206074558	14.3783206074558	11.8131930479395	8.67010958944768	8.67010958944768	6.04814923516622	6.04814923516622	4.30741041234717	4.30741041234717	2.84220561692646	2.84220561692646	-2.08	531150.226690483	16.7664670417557	8.14731641132908	3.87090195765068	142.094021490359	19.3136094485798	0	11.4990236665678	11.7151284200258	0	0	0	0	4.98397852094721	0	18.5012220797421	50.551078885988	11.4813575378584	13.7166795057905	13.9968208445734	0	0	15.457430382079	0	38.5249297375561	26.8061923176156	24.0898251274107	0	22.8868796562647	14.7905145116064	0	11.4990236665678	0	36.9468340956883	0	0	44.415653659582	22.7221961423582	0	11.3878559896969	0	69.41	0	0	0	0	18.3491925086742	61.7259983838199	0	7.10979754127753	18.1991012053848	22.3811675817696	13.9968208445734	16.6979228641896	0	4.59530399659864	7.49893508906579	0.880771211262283	3.12677067174181	5.74136928382464	4.17376862876166	4.80772339812439	1.64410152309791	0.555555555555556	24	1	6	0	1	1	1	1	2	6	1	6	7	0	1	1	3	3.3911	91.5337	4.44611697335612
CHEMBL2159671	CCCCOc1ccc(C(=O)c2c(OCCCC)cc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	13.7777095757444	-1.6611427702727	13.7777095757444	0.01995334559954	0.210717047100835	534.602	496.298	534.246497416	210	0	0.228764816888549	-0.496480070413877	0.496480070413877	0.228764816888549	0.868421052631579	1.5	2.10526315789474	16.7063287131889	9.9842282157771	2.4485412168002	-2.39344465623459	2.37946455619833	-2.59633040606664	6.12363637113998	-0.277110570463285	1.99025972506122	1023.03956078976	27.6561252916334	22.0389445541747	22.0389445541747	18.3364675155932	12.9360134318535	12.9360134318535	9.07132929567997	9.07132929567997	6.232420278871	6.232420278871	3.91183001631279	3.91183001631279	-2.89	228009934.637969	29.6628147544487	14.31490001635	7.14756322950243	222.22792325874	44.1104243483631	52.9773643758258	0	12.0732716757002	0	0	4.79453718407182	0	0	0	26.6891176452333	37.1071115196985	17.6961856286202	26.9304434348163	48.9049615324349	5.78324494636494	0	0	0	70.2366531714137	26.9304434348163	47.5251053941637	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	83.8456902408725	4.73686295380005	0	55.4522010585511	36.3982024107697	0	0	0	144.14	43.0960191912063	25.2206467634346	0	17.0624751582648	30.2762390872906	25.683286491704	13.1761646097391	30.331835342308	6.92373719969062	6.92373719969062	23.6843147690002	28.4456160399725	0	13.7777095757444	40.3757316122284	0.412515896918405	0.742793530277089	9.72398397649796	-3.97783281685359	4.38682667424471	1.44598884430352	0.535714285714286	38	4	10	0	1	1	2	0	2	10	4	10	14	0	1	1	3	2.4627	138.0697	4.49428038391566
CHEMBL512402	CCCCOc1ccc(NC(=O)n2nc(N)c3ccccc32)cc1	12.4397609670973	-0.358748747828383	12.4397609670973	0.333724147979893	0.697819253489938	324.384	304.224	324.15862588	124	0	0.34664491072485	-0.49359933652668	0.49359933652668	0.34664491072485	1.20833333333333	1.95833333333333	2.70833333333333	16.4767356935731	10.2320758946405	2.13183293498664	-2.08020063648061	2.20807520509221	-2.20211179998922	6.00032235640219	0.251580447802525	1.71963689820298	839.850975144668	16.9409468209391	13.5283965381939	13.5283965381939	11.6858718480016	7.96224320832552	7.96224320832552	5.47073793087626	5.47073793087626	3.68050170495571	3.68050170495571	2.39049258524942	2.39049258524942	-3.02	411497.861170278	15.8597524013389	7.03770374776918	3.32156503798774	139.766926096412	15.7873190349686	5.74951183328391	5.81786277783503	0	0	6.03111451233807	0	4.79453718407182	4.68180293514519	5.09868180830104	25.4772929595399	42.8190240336957	11.0736104891484	12.1235826821292	9.53140013787187	28.4392884969377	0	9.78048474344623	0	19.7653804455426	17.6573380456814	48.5309365476929	0	5.74951183328391	15.7873190349686	16.2997862365904	5.74951183328391	0	22.4184812202972	0	0	19.7653804455426	48.5309365476929	0	10.9029249320811	0	82.17	0	4.79453718407182	0	6.03111451233807	23.6288317346478	23.9773792936007	4.68180293514519	12.1327341369232	36.3982024107697	17.339207611998	10.4705304309622	6.87934929566919	0	12.4397609670973	7.67637552400394	7.19827753333661	1.12097636072092	14.2588011071982	2.11248128022704	2.8139779317468	0	0.222222222222222	24	3	6	0	0	0	2	1	3	5	2	6	5	0	0	0	3	3.8776	95.4071	4.82681373158773
CHEMBL3092932	CCCCOc1ncc(-c2ccccc2OC)n1C	5.66388652683296	0.647551965230537	5.66388652683296	0.647551965230537	0.747811100385139	260.337	240.177	260.15247788	102	0	0.295966482229905	-0.496054093194521	0.496054093194521	0.295966482229905	1.26315789473684	2.05263157894737	2.78947368421053	16.4942802214831	10.1314449495253	2.12351143152415	-2.09702812416566	2.30547982634148	-2.02843595786845	5.67111730168167	0.27682094353981	2.25704994985349	534.691886146105	13.6649259390002	11.7189954614354	11.7189954614354	9.27438690767924	6.55453677899058	6.55453677899058	4.38732914685671	4.38732914685671	3.05753954940426	3.05753954940426	1.94096368380144	1.94096368380144	-1.97	29710.6919090886	13.4614003068159	6.27110311548766	2.89222261086331	113.544020359511	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	25.4772929595399	18.5535557598492	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	19.7653804455426	13.7166795057905	30.4623118454595	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	7.04767198267719	0	19.7653804455426	30.4623118454595	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	29.8485345656814	0	7.10979754127753	42.0770834759281	11.9077157206378	9.4737259076001	12.9963912457392	0	4.32451152683296	0	2.00860184660284	0.838526103342572	8.55573118580153	3.97199596697928	2.84202591433472	3.62888287703358	0.4	19	0	4	0	0	0	1	1	2	4	0	4	6	0	0	0	2	3.2746	75.599	4.14874165128092
CHEMBL3899356	CCCCSc1cccc(C(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)[C@H](O)C[C@@H]([C@H]2C)[C@]53OO4)c1	13.121856484106	-0.928908957285268	13.121856484106	0.019910744631371	0.259475190513129	492.634	456.346	492.218174492	188	0	0.339982119451584	-0.431749102328147	0.431749102328147	0.339982119451584	1.23529411764706	2.05882352941176	2.85294117647059	32.1665362417833	9.56980521319785	2.70619215818641	-2.60221512631808	2.60210051421429	-2.71654520519366	7.98887866275309	-0.576847936911232	1.37301831551338	906.890253719174	24.087211190881	20.3984452769522	21.2149418578799	16.2706412667995	12.5919261276966	13.5775246873501	10.5163821047044	11.6847100505541	8.2738015872659	9.35386809411169	6.1816720620349	7.2354797694956	-1.16	50925030.95686	24.5307046464389	9.37332465020273	4.09997081781776	205.28280813419	19.3171162562409	0	11.8910775403189	12.0771378819058	0	5.96930528795185	0	14.569679090584	0	11.7618849493911	33.2584002904595	56.0560629267617	29.070023236928	11.6674178794453	33.8867953468249	17.731190237343	0	0	23.6716241846456	94.7667221988833	5.75285360674679	29.8289197655434	0	0	0	0	0	11.7618849493911	46.9008680995124	23.9857307679124	23.6716241846456	70.1570455891614	29.1609517493642	0	0	0	83.45	36.0414870979249	9.90106457891253	0	23.6716241846456	18.405094737549	29.9108019510426	0	17.8282520178527	32.0465756047661	13.8474743993812	23.9857307679124	18.5662652076354	1.74220845265193	26.0841481450296	10.9031758938584	-0.324152493385812	-0.638236768971175	7.54219638211115	2.22839252039866	8.06266932733855	0	0.730769230769231	34	1	7	1	4	5	1	0	1	8	1	8	6	1	4	5	6	4.9144	125.7073	3.33310778893346
CHEMBL4226901	CCCC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.[Br-]	13.5099858276644	-0.07221211787184	13.5099858276644	0	0.207161119395661	525.443	496.211	524.131069508	178	0	0.276851676748845	-1	1	0.276851676748845	1	1.70588235294118	2.35294117647059	79.9040005052335	10.0841706366765	2.23583219872546	-2.12317913195467	2.3817716253045	-2.99600683144874	6.16427226502801	-0.697259557990767	3.23999514885753E-06	1318.46898891281	23.3716682412572	19.8529942658205	21.4389908049352	16.1044167080243	11.0611245650398	11.0611245650398	7.82680864074373	7.82680864074373	5.79158456311986	5.79158456311986	4.13415518126951	4.13415518126951	-3.32	39640636.7103284	25.3057406489096	11.2036748369361	4.79723085693208	209.465284290381	36.1760182344736	12.0614571235288	17.6958672381809	5.74951183328391	11.4771729412134	0	4.79453718407182	0	4.56709964779136	0	37.6196801348353	29.8385728039157	28.7763378379335	21.3293926238326	40.5536765453896	33.6651149173609	0	4.98397852094721	0	26.3101368514552	21.3293926238326	65.9948126442237	0	17.2485354998517	35.7591393613178	0	17.2485354998517	0	32.0966160911447	6.54475640591258	0	35.8172971161599	54.7374331576782	0	27.881869970996	0	64.43	0	4.79453718407182	0	22.7646957984912	22.9424634947002	46.7557010076237	0	33.4814328375004	41.0957785617125	24.040449857561	14.2105888614001	18.2999095796644	0	16.9719699808936	2.15340987670169	3.30589353600308	1.52786481952417	13.8409501835823	7.43113181413267	2.92537310234838	4.71016377381637	0.259259259259259	34	1	6	0	0	0	2	2	4	4	1	7	9	0	0	0	4	2.3346	130.3702	4.39653084026616
CHEMBL4228204	CCCC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1ccc(OC)cc1.[Br-]	13.2635485953641	-0.005484037750903	13.2635485953641	0	0.258850376267469	465.391	440.191	464.10994014	154	0	0.276851676601653	-1	1	0.276851676601653	1.06666666666667	1.83333333333333	2.56666666666667	79.9040004425126	10.0900932898435	2.23203049374769	-2.02996843951166	2.26186742767567	-2.99600595319966	6.1639220895276	-0.697259455157362	2.55999691133725E-06	1193.20541264661	20.2169677028779	17.1911982232721	18.7771947623868	14.2070398980568	10.0030463603149	10.0030463603149	7.14129512395971	7.14129512395971	5.22032983772729	5.22032983772729	3.65158462810765	3.65158462810765	-2.92	6536015.82486848	21.7808603123007	9.72079493405415	4.31109191084398	186.508309602574	26.7022923268735	17.8109689568127	6.19684357161308	0	11.4771729412134	0	4.79453718407182	0	4.56709964779136	0	49.7524142717586	29.8385728039157	28.7763378379335	7.10979754127753	31.0799506377895	33.6651149173609	0	4.98397852094721	0	26.3101368514552	7.10979754127753	78.1275467811469	0	5.74951183328391	26.2854134537177	0	5.74951183328391	0	17.8770210085897	6.54475640591258	0	35.8172971161599	66.8701672946014	0	27.881869970996	0	45.97	0	4.79453718407182	0	22.7646957984912	5.69392799484846	52.5052128409076	0	13.1858176481114	54.7374331576782	28.6075495053524	4.73686295380005	7.26717449390842	0	16.7290378331084	2.21562172583273	3.60935295540496	0.794263573087423	17.9466626385207	7.64942228614303	2.97852896214372	1.64326886518389	0.2	30	1	4	0	0	0	2	2	4	2	1	5	7	0	0	0	4	2.3174	117.2662	4.18715346303293
CHEMBL514274	CCCCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13.7395211381319	-0.962237792978939	13.7395211381319	0.025660144529192	0.117893390708782	546.704	504.368	546.298139064	214	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	1	1.675	2.275	16.6649149354492	9.47576433201116	2.52322335945613	-2.56944736374125	2.61705630200483	-2.4835745931025	6.07816667545732	-0.018965986486503	1.4846863499965	1192.45397656108	28.1143089283765	23.8245893831437	23.8245893831437	19.4021471093911	14.8312343659714	14.8312343659714	12.0949348900072	12.0949348900072	9.19447463003986	9.19447463003986	7.70455778245871	7.70455778245871	-2.96	1015007667.14744	28.5644481682873	12.6946367902703	6.33766151407055	237.268040990319	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	31.5533130663737	116.003672955363	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	70.1261222754215	27.1165037764032	70.2914799760885	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	17.7537181384842	95.6966420097274	42.4742225176035	0	6.07602010683388	0	82.06	5.96930528795185	14.6956017629844	0	23.5546292135585	13.2137639290258	59.4560493156371	44.0883812292531	43.5273060287917	0	19.0564713366138	14.2105888614001	17.1411969738216	0	24.931179484265	9.17688051772936	4.03615093657354	2.18727418933406	10.851523609382	13.7872924034261	3.31445428395869	1.65738093484307	0.529411764705882	40	1	6	4	0	4	2	0	2	5	1	6	14	4	0	4	6	7.09060000000001	154.9928	6.13076828026902
CHEMBL4169302	CCCCc1ccc(NC(=S)NNc2nc(SCCC)nc3c2nnn3Cc2ccccc2)cc1	5.48095876109467	0.428249150223808	5.48095876109467	0.428249150223808	0.106564668953295	506.705	476.465	506.20348496	182	0	0.191275030627688	-0.33139071687285	0.33139071687285	0.191275030627688	0.971428571428571	1.77142857142857	2.51428571428571	32.1665728333401	10.0888363807746	2.15529648456793	-2.13019561252969	2.23156198583025	-2.33465809627402	7.98671580558413	0.661418324675901	1.47305972292495	1241.80916230655	24.4596083899972	19.9913576682534	21.6243508301089	17.15652964084	11.8581631287039	13.2520099788213	8.11275445125581	9.58307453844846	5.27797070373729	6.53524036024723	3.45802082917555	4.32045624004454	-3.24	115929587.393567	24.8710213583593	12.4595736011784	6.89173491274231	214.847978904764	5.31678860400633	0	27.2506140827645	0	0	0	10.8515827942208	14.6497599770396	0	5.09868180830104	79.7081355465845	54.7399754321419	11.4402398814304	6.54475640591258	0	51.7613222680652	0	30.3876182781059	0	51.2319537788186	16.4954336078635	65.7242065995485	0	0	16.1683713982271	11.5052490525186	0	23.9797583924378	35.827117372467	12.9655780288386	0	44.2368422515533	59.7537400979752	0	11.163877938384	0	92.58	0	0	0	0	33.7953704886771	29.8453346189794	18.405094737549	16.4436878845363	30.331835342308	69.5773594963579	17.2018519639939	1.79583301823725	7.08512616586355	9.38025373734167	12.9752377778209	10.7601391536991	1.45769669998808	18.4662640706766	4.50113861595378	4.91164409375248	0	0.32	35	3	8	0	0	0	2	2	4	8	3	10	11	0	0	0	4	5.4278	147.7101	4.87549577516572
CHEMBL1927616	CCCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCCN(C)C)C3=O	13.1483791136213	-0.238458968463928	13.1483791136213	0.214084440875115	0.590422394301135	379.464	354.264	379.20082504	146	0	0.26096890192614	-0.309331983274106	0.309331983274106	0.26096890192614	1.03571428571429	1.82142857142857	2.57142857142857	16.1774831575486	9.92544152790851	2.33408513175098	-2.27394585287829	2.34527597454441	-2.41169784112829	6.28279995658635	0.060561970442104	1.8363613321054	1069.52415867814	19.8361343353245	16.6046063223053	16.6046063223053	13.5240758054532	9.82425995674667	9.82425995674667	7.60490415696564	7.60490415696564	5.29276848959531	5.29276848959531	3.89188973307767	3.89188973307767	-2.8	3048991.27119579	18.5580805794477	7.31419330203724	2.955378873254	163.441310834607	4.89990973085048	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	30.6906780551947	45.6144777540422	29.4254127324517	11.0801522093133	9.58907436814364	33.6202093228651	0	24.793689300802	0	32.7309584743812	27.1848567771795	35.3923712572404	0	0	0	0	0	0	63.7929055366846	6.54475640591258	0	46.9021794200063	24.2654682738464	0	21.8058498641621	0	71.33	0	9.58907436814364	0	11.814359458703	23.1883601069228	48.641126827149	4.89990973085048	6.06636706846161	41.8761578367349	17.2358041036465	0	1.88902407722348	0	29.6388150563744	10.1965659539374	2.731102330076	-0.452543409339043	7.44283415217939	2.79726534317613	4.12899524251048	3.96127458719506	0.428571428571429	28	0	7	0	1	1	2	1	3	6	0	7	7	0	0	0	4	2.9323	108.48	4.80994858224079
CHEMBL1927611	CCCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCN(C)C)C3=O	13.0802810410589	-0.254112785546317	13.0802810410589	0.229738257957504	0.627946585362191	365.437	342.253	365.185174976	140	0	0.261013926044525	-0.307623450634009	0.307623450634009	0.261013926044525	1.07407407407407	1.85185185185185	2.59259259259259	16.1775533220661	9.92646031773287	2.33522580133108	-2.27870946572212	2.34399740418239	-2.43219585257748	6.28288222915809	0.060103432862025	1.9134944870676	1053.38343027558	19.1290275541379	15.8974995411188	15.8974995411188	13.0240758054532	9.32425995674667	9.32425995674667	7.25135076637237	7.25135076637237	5.07654072357847	5.07654072357847	3.64683740593376	3.64683740593376	-2.8	1873305.96558529	17.6057093425606	6.73596003393345	2.7839207142552	157.076368720211	4.89990973085048	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	30.6906780551947	32.6488997252036	35.9701691383643	11.0801522093133	9.58907436814364	33.6202093228651	0	24.793689300802	0	26.3101368514552	27.1848567771795	35.3923712572404	0	0	0	0	0	0	63.7929055366846	6.54475640591258	0	40.4813577970803	24.2654682738464	0	21.8058498641621	0	71.33	0	9.58907436814364	0	11.814359458703	29.7331165128354	35.6755487983105	4.89990973085048	12.1327341369232	35.8097907682733	17.2358041036465	0	1.88402407722348	0	29.3815464801601	10.1607967407706	2.70129485281767	-0.483851043503821	7.40844064940791	2.05356751852249	3.88283933265174	3.84467472528314	0.4	27	0	7	0	1	1	2	1	3	6	0	7	6	0	0	0	4	2.5422	103.863	5.32148162095989
CHEMBL2336679	CCCN(C)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	12.9910440638606	-0.117673348660452	12.9910440638606	0.10523051800559	0.622790161883938	333.391	314.239	333.147726848	126	0	0.196191990099419	-0.340258863685402	0.340258863685402	0.196191990099419	1	1.72	2.44	16.1442764921304	9.83322255331518	2.31289554083876	-2.16993148559436	2.31221312939644	-2.2085326246629	6.31093599340998	0.097998404523739	1.84123178444428	1003.34395498659	17.5516772849483	14.296345730625	14.296345730625	12.0965554505246	8.48382505698986	8.48382505698986	6.50736133801778	6.50736133801778	4.6210636185573	4.6210636185573	3.50428388553773	3.50428388553773	-2.79	771402.283617275	15.7211461187351	5.93361303642914	2.47724081970674	145.230611776795	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	31.1892054735371	32.145984148439	16.690354475091	23.1416093328421	9.58907436814364	22.5998913279624	0	14.8678667727449	0	19.8893152285292	13.5924283885898	64.4764128755576	0	0	0	0	0	0	40.0267850540645	6.54475640591258	0	51.0118436555482	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	34.3152630903168	24.3066832444548	0	30.331835342308	13.1140390511388	21.7916039724355	0	0	0	35.8030525796687	0	3.21236799664514	0.581223537381998	10.5182604979145	1.06537533474735	3.78095231197775	2.03876774166457	0.25	25	1	5	1	0	1	2	1	3	4	1	5	4	0	0	0	4	3.1801	96.0257	4.76700388960785
CHEMBL3787163	CCCN(CCC)CC(=O)N1N=C(C)CC1c1cc(Br)ccc1O	12.8147202144747	-0.236015684051398	12.8147202144747	0.015624527588813	0.760103593261337	396.329	370.121	395.120839172	132	0	0.25691643324778	-0.507589755864154	0.507589755864154	0.25691643324778	1.375	2.04166666666667	2.66666666666667	79.9187311868292	10.0097231707916	2.32767539590449	-2.26520271729199	2.36689773327319	-2.38562964102783	9.10300372746309	-0.133842726627987	2.19066363351575	612.281478167465	17.6898699653825	14.6271089093507	16.2131054484654	11.4559274580313	8.52708660311506	9.32008487267241	6.2727895760582	7.18846510484989	4.10506711120931	4.59831874992636	3.09038141807038	3.46917361568846	-1.4	230784.965101471	18.9318012065498	8.6248786179382	4.57291050295858	152.01330664311	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	29.7774182973306	51.0539944627526	22.1686776332261	12.5865972350605	9.90106457891253	27.5488086300716	0	9.90882225480501	5.10140752573972	46.0755172969979	19.6342692177377	28.2352722129142	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	46.2684835995056	4.79453718407182	0	51.6389687886949	27.773228246957	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	12.9655780288386	41.6790120679773	0	17.1416466608778	12.9901042681522	39.7787355539208	0	0.880411612430913	3.43665759032033	14.9846942318594	16.1998005097356	1.63992278701604	0.183331496178719	5.0678955884083	2.68864849623147	8.3353043544859	0	0.555555555555556	24	1	5	0	1	1	1	0	1	4	1	6	7	0	0	0	2	3.926	100.1418	4.72124639904717
CHEMBL586045	CCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	11.4495412542895	-0.504974603317476	11.4495412542895	0.429812437575785	0.461623380550618	381.501	358.317	381.151097976	140	0	0.274133686147368	-0.343764162289125	0.343764162289125	0.274133686147368	1.14814814814815	1.85185185185185	2.48148148148148	32.1335778910431	10.1161444279812	2.12809719136207	-2.20958169944611	2.3169348396649	-2.23148251557741	7.18450773546783	0.070609137970963	1.7724246261356	888.550005907146	19.2254038713152	15.4756101336939	16.2921067146216	13.1008867481742	8.91591696719304	9.73241354812077	6.43251753578457	7.44161645831406	4.28472118798528	5.39192823745462	2.82110184161373	3.76748685446171	-2.7	1831864.73204265	19.0724558689586	8.79331026265662	4.72490244894493	162.814745674892	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	60.222176980092	36.6041959429338	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	26.8130524282198	11.4446661367631	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.6431676809886	6.54475640591258	6.92373719969062	34.8294504817794	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	5.563451491697	35.0824915999888	11.126902983394	28.9496166129792	18.3295777085363	47.9968309250254	5.20725302477729	0	1.68844836242067	19.4931887291325	9.70872160539712	5.59505716118022	-0.504974603317476	15.7155918423156	2.95085008787976	5.85311681499165	0	0.238095238095238	27	2	5	0	0	0	2	1	3	5	2	6	7	0	0	0	3	4.65412	109.3227	5.03810452633215
CHEMBL589314	CCCNC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1	12.4727934516869	-0.189337610107812	12.4727934516869	0.09761765775613	0.579929477845787	353.418	330.234	353.162708216	136	0	0.250778597480698	-0.496738587885134	0.496738587885134	0.250778597480698	1.03846153846154	1.76923076923077	2.38461538461538	16.4711239391593	10.0642196043339	2.10916134740462	-2.07534190889987	2.24492372386862	-2.23270000163685	6.08532572383654	0.095261405411041	2.11783770231032	794.158418355902	18.940946820939	15.2433591469352	15.2433591469352	12.5832486579691	8.41373801291674	8.41373801291674	5.64170743476391	5.64170743476391	3.80769141019188	3.80769141019188	2.35451067998607	2.35451067998607	-3.08	682748.100994279	19.2474571872798	9.41538633551297	4.95757277629192	153.183370165656	14.7905145116064	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	25.1324914434477	48.3921285637649	12.1082078976096	19.7830465742521	19.0628002757437	17.7664447825503	0	5.31678860400633	0	13.3445588226166	20.7643514884676	65.2309440611561	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	32.4547761641841	0	0	39.6239876658513	48.5405895860652	0	6.07602010683388	0	64.63	0	9.58907436814364	0	11.6904246757164	29.1706830558744	11.984273114623	13.1858176481114	55.6503871273427	6.92373719969062	5.31678860400633	9.4737259076001	10.3986160041818	0	24.3607053104459	2.82645828496433	1.84936067839519	0.790255585297073	12.1541324000336	4.07027626291069	2.65264110010821	3.06422104032992	0.238095238095238	26	1	5	0	0	0	2	0	2	4	1	5	8	0	0	0	2	3.7397	101.9767	5.82390874094432
CHEMBL3786236	CCCNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.8328340036019	-0.437343849449278	12.8328340036019	0.1180740845721	0.517425676391904	389.455	366.271	389.173941596	148	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.17241379310345	1.93103448275862	2.72413793103448	16.3926762934511	9.9845264820802	2.33466059429512	-2.21789461933269	2.3207882630863	-2.35209343011958	6.0411841592846	-0.131549790330708	1.7009952912218	1105.05608625966	20.2169677028779	16.2984521482236	16.2984521482236	14.169035095596	9.85553697569538	9.85553697569538	7.07774257534615	7.07774257534615	5.00556225957384	5.00556225957384	3.55403348994833	3.55403348994833	-3.25	6551966.72009934	19.0832325141777	8.40711919906658	3.977464146403	168.386883002943	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	55.4546737473835	30.6617636574588	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	5.10140752573972	25.8072212746906	13.0895128118252	82.2106971711599	0	0	10.9423749230843	0	0	0	29.7172900679019	4.79453718407182	0	36.9341242580846	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	18.493776964412	23.2789782590359	23.9152537350004	5.00891252395453	12.1327341369232	48.5309365476929	17.3419333294367	4.41715093705335	5.46913277734571	0	25.4203273970031	10.0271147621251	2.0627200754649	-0.1180740845721	18.7035206146213	1.41138750905606	3.02387094895593	0	0.260869565217391	29	1	6	0	1	1	2	1	3	5	1	6	6	0	0	0	4	3.4703	112.8277	5.13846558914096
CHEMBL2375426	CCCNCC(O)COc1ccccc1C(=O)CCc1ccc(C)cc1.Cl	12.606482590932	-0.599753177817371	12.606482590932	0	0.449156505528135	391.939	361.699	391.1914215	148	0	0.166426949712302	-0.490082093130461	0.490082093130461	0.166426949712302	1.14814814814815	1.85185185185185	2.55555555555556	35.4530012424399	10.0124804409744	2.13436177755225	-2.14812941748073	2.20615427817598	-2.31533580497516	5.98279090233062	0.095025703213374	3.64499510828191E-06	688.212174855614	18.7778101141225	16.1107515767175	16.9272481576452	12.5965554505246	9.29165671352875	9.29165671352875	6.57388619782346	6.57388619782346	4.18676907228315	4.18676907228315	2.66049790530091	2.66049790530091	-1.88	675111.748835452	23.1598089171975	12.4968883498835	8.12160315522088	167.910174987431	15.1601789526471	18.4603601855451	5.78324494636494	0	0	0	4.79453718407182	0	0	12.40703316118	48.8853911021573	44.0063224800754	12.9655780288386	5.563451491697	14.6379275327126	18.1902781075449	0	5.31678860400633	0	39.2139056559076	19.6963947763381	65.2212910227839	0	5.74951183328391	10.0536515578064	0	5.74951183328391	12.40703316118	36.690133505292	6.42082162292601	6.92373719969062	41.2502721047055	48.5309365476929	0	0	0	58.56	6.1039663877483	9.90106457891253	0	24.7971600720578	30.6993629767455	18.5290295205356	5.563451491697	12.1327341369232	12.1327341369232	43.429731277234	4.73686295380005	5.70769974599114	0	12.606482590932	13.1225427996357	2.94343114934294	0.593259655841727	15.4899283852404	1.55991847306757	5.64340386661516	0	0.409090909090909	27	2	4	0	0	0	2	0	2	4	2	5	11	0	0	0	2	3.97162	112.183	4.60730155220981
CHEMBL2375424	CCCNCC(O)COc1ccccc1C(=O)CCc1ccc(F)cc1.Cl	12.9428644709279	-0.635256136397253	12.9428644709279	0	0.448510415903552	395.902	368.686	395.166349624	148	0	0.166426949808583	-0.490082093130461	0.490082093130461	0.166426949808583	1.18518518518519	1.88888888888889	2.59259259259259	35.4530012623859	10.0188634788804	2.13501700524796	-2.14798169639106	2.20597100645506	-2.3153359477134	5.98276815100278	0.095025601292302	3.64499510828191E-06	694.081004587281	18.7778101141225	15.4887160497267	16.3052126306544	12.5965554505246	8.98063895003337	8.98063895003337	6.21475381886982	6.21475381886982	3.97942389661956	3.97942389661956	2.55682531746912	2.55682531746912	-1.95	675111.748835452	23.0899201596806	12.4394412250749	8.07649532653798	165.710768275961	15.1601789526471	24.277581026591	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	12.40703316118	31.1892054735371	49.215319417308	12.9655780288386	5.563451491697	19.0283425803874	18.1902781075449	0	5.31678860400633	0	32.2901684562169	19.6963947763381	65.4750603721328	0	5.74951183328391	10.0536515578064	4.39041504767482	5.74951183328391	12.40703316118	36.690133505292	6.42082162292601	5.8172208410459	35.6868206130085	48.5309365476929	0	0	0	58.56	6.1039663877483	14.2914796265873	0	30.6143809131037	30.6993629767455	18.5290295205356	12.1327341369232	36.3982024107697	0	12.240525803697	4.73686295380005	18.6009774400596	0	12.5324085168579	13.0652638880711	1.41564749486175	0.15321923624884	13.2057548315214	1.21453862255444	3.47885663649166	0	0.380952380952381	27	2	4	0	0	0	2	0	2	4	2	6	11	0	0	0	2	3.8023	107.404	4.49620965729926
CHEMBL2375422	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1C(F)(F)F.Cl	13.1133575912203	-4.45574485944511	13.1133575912203	0	0.389193919297381	445.909	418.693	445.163156064	166	0	0.416174466191445	-0.49008209313045	0.49008209313045	0.416174466191445	1.13333333333333	1.8	2.5	35.4530014434914	9.98153951617566	2.32393477707162	-2.15392676862189	2.32321694193362	-2.31536009405987	5.98307675898517	-0.137757428253819	4.49999296313654E-06	799.192379870398	21.2778101141225	16.7446449957452	17.5611415766729	13.8247170683354	9.6145864871863	9.6145864871863	6.74319376242647	6.74319376242647	4.369594028471	4.369594028471	2.91093870385311	2.91093870385311	-2.09	2147625.36387946	25.9458294518094	12.5701643189826	7.97129272821107	180.40678119621	15.1601789526471	18.4603601855451	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	12.40703316118	37.2555725419987	43.1489523488464	12.9655780288386	11.126902983394	27.809172675737	18.1902781075449	0	5.31678860400633	0	38.4664669736604	19.6963947763381	65.2212910227839	0	5.74951183328391	10.0536515578064	13.1712451430245	5.74951183328391	12.40703316118	36.690133505292	12.5971201403695	0	41.2502721047055	48.5309365476929	0	0	0	58.56	17.8437163968888	23.072309721937	0	43.2022548096069	17.8577197308935	19.0319450973002	18.1991012053848	24.2654682738464	6.92373719969062	5.31678860400633	4.73686295380005	44.930028603215	0	12.6192770605717	13.0220049118057	-0.338042477012499	0.006780916969636	11.8283048880151	-4.33866625984944	3.18697902295146	0	0.409090909090909	30	2	4	0	0	0	2	0	2	4	2	8	11	0	0	0	2	4.68200000000001	112.448	4.63264202866636
CHEMBL2375425	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1C.Cl	12.6508459381227	-0.600299527996588	12.6508459381227	0	0.449156505528135	391.939	361.699	391.1914215	148	0	0.166427125321297	-0.49008209313045	0.49008209313045	0.166427125321297	1.14814814814815	1.85185185185185	2.59259259259259	35.4530012424461	9.99165122254557	2.13801567974392	-2.14924315801876	2.21032492798299	-2.31534316506754	5.98298544591174	0.09502377273544	3.64499517848171E-06	705.462174855614	18.7778101141225	16.1107515767175	16.9272481576452	12.6133922029302	9.29763977767246	9.29763977767246	6.51477226068124	6.51477226068124	4.3080843980459	4.3080843980459	2.78667210014428	2.78667210014428	-1.88	685913.29693297	23.1598089171975	12.4968883498835	7.71169520870187	167.910174987431	15.1601789526471	18.4603601855451	5.78324494636494	0	0	0	4.79453718407182	0	0	12.40703316118	43.3219396104603	49.5697739717724	12.9655780288386	5.563451491697	14.6379275327126	18.1902781075449	0	5.31678860400633	0	39.2139056559076	19.6963947763381	65.2212910227839	0	5.74951183328391	10.0536515578064	0	5.74951183328391	12.40703316118	36.690133505292	6.42082162292601	6.92373719969062	41.2502721047055	48.5309365476929	0	0	0	58.56	6.1039663877483	9.90106457891253	0	24.7971600720578	30.6993629767455	12.9655780288386	11.126902983394	12.1327341369232	24.2654682738464	31.2969971403108	4.73686295380005	5.71569657029479	0	12.6508459381227	13.1320453406992	2.9713041783163	0.596551836911686	15.379466838964	1.56739934971045	5.65335661364757	0	0.409090909090909	27	2	4	0	0	0	2	0	2	4	2	5	11	0	0	0	2	3.97162	112.183	4.74472870127361
CHEMBL2375427	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1Cl.Cl	12.607762037896	-0.617746727261969	12.607762037896	0	0.426519472754547	412.357	385.141	411.136799084	148	0	0.16642786622342	-0.490082093130404	0.490082093130404	0.16642786622342	1.18518518518519	1.88888888888889	2.62962962962963	35.4957175137703	10.0185663158831	2.14003336045994	-2.14866838086081	2.22226392194843	-2.31533912959257	6.30910783018417	0.095026950453111	3.64499517848171E-06	709.331004587281	18.7778101141225	15.4887160497267	17.0611415766729	12.6133922029302	8.98662201417707	9.3645864871863	6.17969718945673	6.58689731619734	4.00466733065716	4.37339505440112	2.59722596886226	2.82745046269477	-1.59	685913.29693297	23.4493545848091	12.7353986712403	7.89293675277972	171.848499099916	15.1601789526471	18.4603601855451	5.78324494636494	0	0	0	4.79453718407182	0	0	12.40703316118	48.8565124322312	43.1489523488464	17.9882113425799	5.563451491697	14.6379275327126	29.7912179977774	0	5.31678860400633	0	32.2901684562169	19.6963947763381	64.6804728448282	0	5.74951183328391	10.0536515578064	0	5.74951183328391	24.0079730514125	36.690133505292	6.42082162292601	0	35.6868206130085	48.5309365476929	5.02263331374133	0	0	58.56	6.1039663877483	9.90106457891253	0	24.7971600720578	35.7219962904868	18.5290295205356	0	12.1327341369232	36.3982024107697	12.240525803697	16.3378028440326	5.68963347015761	6.15195071999727	12.607762037896	13.7785381692809	1.49222949494574	0.504923750491933	14.6903421818995	1.3241805455068	3.53821740760203	0	0.380952380952381	27	2	4	0	0	0	2	0	2	4	2	6	11	0	0	0	2	4.3166	112.456	4.89962979956087
CHEMBL2375423	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1F.Cl	13.689109760016	-0.649886304856093	13.689109760016	0	0.448510415903552	395.902	368.686	395.166349624	148	0	0.166428773767598	-0.490082093130347	0.490082093130347	0.166428773767598	1.18518518518519	1.88888888888889	2.62962962962963	35.4530012623948	10.0158678313726	2.1420803215473	-2.14830687678778	2.20947174178431	-2.31534526177615	5.98281710283896	0.095008892288464	3.64499517848171E-06	711.33100458728	18.7778101141225	15.4887160497267	16.3052126306544	12.6133922029302	8.98662201417707	8.98662201417707	6.17969718945673	6.17969718945673	4.00466733065716	4.00466733065716	2.59722596886226	2.59722596886226	-1.95	685913.29693297	23.0899201596806	12.4394412250749	7.66814279929373	165.710768275961	15.1601789526471	24.277581026591	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	12.40703316118	37.2555725419987	43.1489523488464	12.9655780288386	5.563451491697	19.0283425803874	18.1902781075449	0	5.31678860400633	0	32.2901684562169	19.6963947763381	65.4750603721328	0	5.74951183328391	10.0536515578064	4.39041504767482	5.74951183328391	12.40703316118	36.690133505292	6.42082162292601	5.8172208410459	35.6868206130085	48.5309365476929	0	0	0	58.56	6.1039663877483	14.2914796265873	0	37.0352025360297	29.8419928455165	12.9655780288386	6.06636706846161	42.4645694792313	0	12.240525803697	4.73686295380005	19.3307322562368	0	12.5283969585309	13.0548757154526	0.980765650148559	0.037558052154255	13.4209020241491	0.876145906184278	3.43729010381015	0	0.380952380952381	27	2	4	0	0	0	2	0	2	4	2	6	11	0	0	0	2	3.8023	107.404	4.33348098987012
CHEMBL515670	CCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	12.0144480226664	-0.881268679050688	12.0144480226664	0.110966946963971	0.287875792409798	398.332	380.188	398.118611536	152	0	0.409383323898138	-0.568851841694003	0.568851841694003	0.409383323898138	1.14285714285714	1.82142857142857	2.39285714285714	16.7112882705718	10.2443805299062	2.26925218318318	-2.30130989490475	2.30671559557493	-2.50475089200086	5.67218953357706	-0.708370092849055	1.98898302835823	777.095051507304	20.6814337969452	14.9239593913988	14.9239593913988	13.3286062580935	8.27736479551736	8.27736479551736	5.64700649135666	5.64700649135666	3.74494233947734	3.74494233947734	2.29996499295426	2.29996499295426	-3.71	1366744.39837285	20.6000765012764	9.29151021680781	5.15050758152473	157.888536328076	14.8440257094278	0	0	11.0270699530282	5.68738627468356	11.780626345622	25.0662251212678	4.79453718407182	0	5.00891252395453	6.92373719969062	12.4871886913876	19.1558798802868	40.5790659821275	29.1852928589363	17.4680126203055	0	9.90882225480501	5.27755811974427	13.3445588226166	32.7859075881632	43.6349907676933	0	5.74951183328391	4.83758858373663	16.1693097334389	5.74951183328391	0	63.6042740512345	4.73686295380005	25.4358895623084	13.3445588226166	23.4766593251291	0	0	0	166.72	33.0641465512248	30.2304267463803	0	31.1487076633428	19.0940706559005	12.1327341369232	9.90882225480501	0	6.92373719969062	5.27755811974427	9.57445153753668	5.01058874560061	0	38.1776544079483	38.2242585485494	-1.19541712399807	-0.418306143919904	2.68417056196631	0.235226581492687	2.94849108902736	0	0.5	28	0	14	0	1	1	1	0	1	9	0	14	7	0	1	1	2	1.8385	91.2192000000001	5.69897000433602
CHEMBL590762	CCCOC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1	12.4627934516869	-0.34761765775613	12.4627934516869	0.201683289120158	0.404474677239252	354.402	332.226	354.146723804	136	0	0.337617772751089	-0.496738587885134	0.496738587885134	0.337617772751089	1	1.73076923076923	2.34615384615385	16.5329008010796	10.0663057212151	2.11089679298584	-2.07506900441193	2.24517903711736	-2.05016307803933	6.08508909406268	0.050472076509076	2.11783770231032	790.548777881465	18.940946820939	15.151607437399	15.151607437399	12.5832486579691	8.30298390215021	8.30298390215021	5.52172578532994	5.52172578532994	3.68292840839069	3.68292840839069	2.27671872839672	2.27671872839672	-3.08	682748.100994279	19.2474571872798	9.41538633551297	4.95757277629192	152.747053211554	14.2105888614001	11.4990236665678	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	25.1324914434477	48.3921285637649	0	31.953380030462	23.7996632295438	17.8285703411507	0	0	0	13.3445588226166	20.826477047068	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	32.5790272813848	4.73686295380005	0	39.6239876658513	48.5405895860652	0	6.07602010683388	0	61.83	0	9.58907436814364	0	11.7525502343168	29.2328086144747	11.984273114623	13.1858176481114	55.6503871273427	6.92373719969062	0	14.2105888614001	15.4694184173865	0	24.2395941993348	0	1.7004717895063	0.512700999030365	11.9280063330159	3.92313198853427	2.34014110010821	3.05320183975028	0.238095238095238	26	0	5	0	0	0	2	0	2	5	0	5	8	0	0	0	2	4.1667	99.9260000000001	4.56976364658849
CHEMBL1689498	CCCOCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-]	12.0871032533384	-0.102990835222978	12.0871032533384	0.102990835222978	0.353730236189642	280.284	264.156	280.117154992	108	0	0.462344470609063	-0.739362401017543	0.739362401017543	0.462344470609063	1.3	2.1	2.8	16.5083957888008	10.2677631502389	2.19906334914931	-2.10141966073464	2.15058377460099	-2.44015141276288	5.69531239185235	-0.671789209028974	2.3125774960973	605.517283091358	14.5351694270032	11.3280050994838	11.3280050994838	9.66823375779659	6.19799231104786	6.19799231104786	4.07492848154504	4.07492848154504	2.66618664803688	2.66618664803688	1.68902286036728	1.68902286036728	-2.35	35907.7057795232	14.0674543049975	6.19823706439588	2.79758385754057	115.25861585362	19.8882319571547	5.74951183328391	12.2475174651157	5.09868180830104	0	11.4650399986028	0	10.0471962459126	0	0	6.92373719969062	18.5535557598492	4.84511092926006	19.7830465742521	19.0492444787664	16.981740716219	0	5.09868180830104	0	13.3445588226166	25.7642848572963	28.6136072549394	0	5.74951183328391	19.6291701289727	5.94833928098649	5.74951183328391	0	25.546178061591	4.73686295380005	10.4145060495546	13.3445588226166	18.1991012053848	0	11.0334014352325	0	97.26	0	10.4145060495546	0	23.7125574637185	21.9319123689631	6.42082162292601	19.2425316782008	6.06636706846161	6.92373719969062	10.4154704123074	9.4737259076001	10.7618507631918	0	0.383340655706727	30.2260188334593	0.340896373981692	0.379313157297916	4.57392786281179	0.866621088469206	2.65257267999429	1.48212525175396	0.416666666666667	20	1	8	0	0	0	1	1	2	6	1	8	6	0	0	0	2	0.3062	70.9477000000001	5.07835962326944
CHEMBL1689486	CCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	11.9282904226505	-0.069626795162509	11.9282904226505	0.069626795162509	0.356612678788133	250.258	236.146	250.106590308	96	0	0.462344417018339	-0.739362424612265	0.739362424612265	0.462344417018339	1.27777777777778	2	2.72222222222222	16.5073112687973	10.2942297988573	2.18384973482256	-2.09191655926988	2.04641528427625	-2.43964037134662	5.66824703944374	-0.671781199685173	2.25814118435048	547.044517667829	12.9578191578136	9.99710707820961	9.99710707820961	8.73638210521845	5.6749362728291	5.6749362728291	3.70899802141327	3.70899802141327	2.36533735660573	2.36533735660573	1.53150993256246	1.53150993256246	-2.15	14464.1846469648	12.3106890964964	5.45573907464245	2.40295529947017	103.780128509716	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	19.0564713366138	12.4871886913876	10.9114779977217	6.60688196451292	14.3123815249663	16.981740716219	0	5.09868180830104	0	13.3445588226166	18.6544873160187	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	18.4363805203134	4.73686295380005	10.4145060495546	13.3445588226166	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	16.1824005356792	6.42082162292601	0	24.2654682738464	6.92373719969062	10.4154704123074	4.73686295380005	5.76140920256992	0	0.422507322373394	29.837406462585	0.493535262870581	-0.069626795162509	6.47377036443595	0.880713736303112	2.70028444402452	0	0.363636363636364	18	1	7	0	0	0	1	1	2	5	1	7	5	0	0	0	2	0.2976	64.3957	4.98923996794298
CHEMBL1277816	CCCOP(=O)(OCCC)C(NC(=S)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)c1ccccc1	14.0607668857458	-3.69863336005612	14.0607668857458	0.131609544389126	0.14330458273351	585.682	548.386	585.222642514	214	0	0.356812181317537	-0.350629889889568	0.356812181317537	0.350629889889568	0.85	1.425	2	32.0920500327189	10.0523238363256	2.38003359414978	-2.29761893213652	2.59377515581533	-2.5101912072365	7.79841625912289	-0.122479756842813	1.80923958337323	1236.82826017196	28.7964716831807	22.8466645149818	24.5575882869094	19.3406855998118	13.4110592164983	15.4311504014668	9.22387998742306	11.7445929644092	5.93452980365588	8.31485722798449	3.90148062165172	6.32021544173873	-3.1	653196963.141983	31.4279505157909	16.2334409955413	9.82252419052657	240.950352080745	24.9978601354426	11.8590616701939	10.8953661184146	5.90717972935151	0	7.59576232678788	9.35958546900315	4.39041504767482	0	0	86.6438792209206	53.8826053009129	12.9655780288386	13.2137639290258	22.7974948401016	30.8332523839108	0	15.950365812019	0	51.4794657369097	13.2137639290258	107.436714274599	0	0	15.950365812019	4.39041504767482	0	19.8136357698346	30.2752213722501	31.3726578212654	5.8172208410459	49.1624013540141	84.9291389584626	0	0	0	88.69	19.4205323896257	13.750000516678	0	36.5953577900606	24.825916360475	11.126902983394	12.1327341369232	12.1327341369232	74.5111450839974	15.950365812019	21.2653677664703	38.991370495957	5.65177447445665	13.3194572096324	9.27098639184656	2.37987986971776	-1.5149054815675	23.9557264875868	1.67892871929335	4.60430408202196	-3.69863336005612	0.333333333333333	40	3	7	0	0	0	3	0	3	5	3	10	15	0	0	0	3	6.26240000000001	160.3256	4.65560772631489
CHEMBL3622212	CCCSc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O	12.8686327632905	-0.138943032459897	12.8686327632905	0.107918083900227	0.528199810573588	340.429	328.333	340.034019624	114	0	0.196315855434766	-0.288560573557926	0.288560573557926	0.196315855434766	1	1.69565217391304	2.43478260869565	32.1665991705724	9.83266212892049	2.32741399144208	-2.17986508811085	2.36667683220197	-2.21015509380857	7.99095575847013	0.09797989152865	2.00679536216845	962.381813257249	15.9743270157587	12.3283852611766	13.9613784230321	11.2195453528128	7.32521685702648	9.04111216002018	5.31099469640705	6.97619221494882	3.8531852112901	5.61620986453687	2.80328849147138	4.33202720722958	-2.05	355785.38299148	14.5364644941401	5.54323817463987	2.12880760158337	140.797034711398	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	11.7618849493911	31.1892054735371	18.2400422981344	21.5858379506088	17.2916388368956	9.58907436814364	46.0899636225521	0	8.7470799628329	0	18.2400422981344	5.75285360674679	52.585641309096	0	0	0	0	0	23.4900722945897	26.0664234623096	0	0	45.1874391575483	35.2273188178258	0	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	27.7705066844042	34.3140467680054	0	36.0273532232376	6.06636706846161	15.6708171625235	0	8.64401140085664	2.73359712249097	26.6332860922147	0	3.05993548962795	0.687798826320652	8.77971815250179	1.02432626464778	2.10399331800621	0	0.176470588235294	23	0	4	1	0	1	2	1	3	6	0	6	3	0	0	0	4	3.9688	91.737	5.26841123481326
CHEMBL4167350	CCCSc1nc(Cl)c2c(n1)N(CC1CCCCC1)C(C(=O)N1CCN(C)CC1)N2	13.5026834094137	-0.441150190014278	13.5026834094137	0.121053109515412	0.401934544785273	453.056	419.792	452.212508356	166	0	0.265640384645465	-0.351851861332774	0.351851861332774	0.265640384645465	1.16666666666667	1.9	2.6	35.4956976181781	9.88628305254164	2.40575572241651	-2.36829293746596	2.40518468927566	-2.55651456220032	7.98667119021947	-0.133062886331804	1.59233888046007	751.257289851649	21.087211190881	18.0705109440546	19.6429364710007	14.5628819457134	11.2732996851622	12.6368627178249	8.67589275765172	10.0959776418308	6.35382186270942	7.6804650359649	4.56496452767622	5.52775368278194	-1.25	8966878.81167311	21.9622264244528	9.91572516463281	4.80602127047029	188.474483112053	20.0165177965578	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	49.5490269080923	32.2280428976166	38.4766356363097	0	4.79453718407182	40.7752536214937	0	19.7677765035954	5.91790604616139	56.7708790312019	55.7410059538437	5.15310981689279	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	77.3650394640683	4.79453718407182	5.91790604616139	45.4486669372467	5.15643648182071	5.15310981689279	0	0	64.6	6.16577561213453	4.79453718407182	0	5.90717972935151	21.9148386195584	50.7153200370707	32.1041081146301	11.7618849493911	4.89990973085048	34.0719957690223	16.5849184111797	0	8.1761672279785	29.236945827903	4.50436312963865	0.709075989963887	2.46446323606695	0	6.92303290819246	6.32749268260464	2.10290344209637	0.761904761904762	30	1	7	1	2	3	0	1	1	7	1	9	6	1	1	2	4	3.5444	123.4657	4.89312945552135
CHEMBL4164505	CCCSc1nc(Cl)c2c(n1)N(CCOC)C(C(=O)N1CCN(C)CC1)N2	13.1833413207263	-0.530758088729319	13.1833413207263	0.037991648820022	0.409556579769217	414.963	387.747	414.160472784	150	0	0.265641707236962	-0.382850207042341	0.382850207042341	0.265641707236962	1.33333333333333	2.07407407407407	2.74074074074074	35.4956974718382	10.2587744642005	2.39408659377876	-2.35526930334761	2.38869666013608	-2.55408682708718	7.98666880845177	-0.133048845097901	1.83593148241649	671.068869405602	19.3885405781318	16.0729818405826	17.6454073675288	13.0452438555083	9.24547823882932	10.609041271492	6.70568880463951	8.12577368881861	4.71049583521223	6.0371390084677	3.14983881260185	4.11262796770758	-1.29	1495753.48830462	20.4444068932743	9.27020868301082	4.58691805345494	169.134091037503	24.7533807503578	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	30.2865620393143	13.4684936056032	45.5864331775872	6.60688196451292	9.53140013787187	40.7752536214937	0	19.7677765035954	0	24.6667709165719	69.4576854596341	5.15310981689279	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	91.0817189698587	9.53140013787187	0	13.3445588226166	5.15643648182071	5.15310981689279	0	0	73.83	6.16577561213453	4.79453718407182	0	5.90717972935151	34.9664337216576	38.3527008533231	0	18.8716824906686	9.79981946170096	34.156064559119	16.3378028440326	5.2491773642423	7.98271627300803	28.3067812223199	4.24548269166099	0.626014529268498	1.6377189102502	0	0.4959152460746	6.34663733849235	3.72066753579423	0.705882352941176	27	1	8	0	2	2	0	1	1	8	1	10	7	0	1	1	3	1.6105	108.7667	4.20287101220345
CHEMBL4177073	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)N2	13.7336960227923	-0.674529688418578	13.7336960227923	0.091113171348786	0.330893383899322	533.098	499.834	532.202337596	194	0	0.409903730942296	-0.44368727991678	0.44368727991678	0.409903730942296	1.11111111111111	1.77777777777778	2.41666666666667	35.4956979401806	10.1698158587486	2.40441176998382	-2.37430390340822	2.39938842912278	-2.56623242771658	7.98667636199435	-0.133265454525544	1.52710475035802	1089.19239737489	25.8716682412572	21.1608746958081	22.7333002227542	17.1580169601038	12.2015574448327	13.5651204774954	9.797109431188	11.2171943153671	5.79801315861899	7.12465633187447	4.08054402639322	5.04333318149894	-2.72	104746600.937559	26.3460682745618	11.1259878797717	6.15164777584563	221.082591572404	24.7533807503578	11.2884370856673	22.2931846886831	0	5.90717972935151	6.09324007093842	4.79453718407182	14.7624942259662	0	0	60.6183973816223	32.7554847136949	38.4766356363097	0	14.3259373219437	46.8684936924321	0	19.7677765035954	0	57.58378973254	42.1485775652539	41.0483966508978	0	0	10.2166983348568	16.2997862365904	0	23.3628248396236	75.4669019574006	16.0761565437844	0	39.6792219133855	35.4882718241288	5.15310981689279	0	0	90.9	11.7668264231182	9.58907436814364	0	12.0004198002899	54.538577380795	17.7371267213698	0	21.5617044110921	56.0029566722304	17.2245043246442	21.3217813649798	5.48183756518773	8.09543478221358	40.7525563889552	4.18573541096837	1.06221396902672	1.41731784864799	9.95659359288174	-0.039045843046484	9.78180072960962	0	0.52	36	1	9	0	2	2	1	1	2	8	1	11	6	0	1	1	4	4.4696	142.4797	4.32688689576177
CHEMBL4169218	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)N1CCN(C)CC1)N2	13.4512181473829	-0.539965382758042	13.4512181473829	0.051721335138995	0.415039228125194	447.008	419.792	446.165558164	160	0	0.265651757065601	-0.351842980323318	0.351842980323318	0.265651757065601	1.2	1.93333333333333	2.63333333333333	35.4956976129595	10.1727421030511	2.39661293483769	-2.35628879059783	2.39856268346946	-2.54827089993515	7.98667185027451	-0.133050222387828	1.64673523364001	890.565367873515	21.087211190881	17.3443781148803	18.9168036418265	14.5628819457134	10.3127918068869	11.6763548395496	7.63299516972469	9.05308005390379	5.36992463564848	6.69656780890396	3.67148947874509	4.63427863385081	-2.03	8966878.81167311	21.2115277046365	9.40831640538505	4.50236745658695	186.347755785267	20.0165177965578	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	60.6183973816223	19.0319450973002	38.4766356363097	0	4.79453718407182	40.7752536214937	0	19.7677765035954	0	31.2115273224844	49.1962495479311	41.0483966508978	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	70.8202830581557	11.3392935899844	0	18.9080103143136	35.4882718241288	5.15310981689279	0	0	64.6	6.16577561213453	4.79453718407182	0	5.90717972935151	28.3595517571447	43.9161523450201	0	11.7618849493911	27.9989206670858	41.3048201750951	16.5849184111797	0	8.09662042777693	28.8456322920688	4.33210083120076	1.75161777210884	1.6722458971622	10.1249839205952	0.487045885249972	5.88612812998801	2.08140262162702	0.476190476190476	30	1	7	0	2	2	1	1	2	7	1	9	6	0	1	1	4	3.1643	122.1697	4.52651302993543
CHEMBL4167531	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)N1CCN(Cc3ccccc3)CC1)N2	13.8095346665219	-0.570273515015128	13.8095346665219	0.043629771352986	0.260371149988951	523.106	491.858	522.196858292	188	0	0.265651763294056	-0.351842980323277	0.351842980323277	0.265651763294056	0.972222222222222	1.61111111111111	2.25	35.4956979185613	10.1575425449961	2.3987843738386	-2.37114126416083	2.39928711666978	-2.55256944450435	7.98667667230416	-0.133323756858212	1.3305813921323	1173.64121251552	24.9072021471899	20.438236242015	22.0106617689612	17.6185248383792	12.44604297052	13.8096060031827	9.09146567585288	10.511550560032	6.48794445182789	7.81458762508336	4.61264343425261	5.57543258935833	-2.81	241440354.941696	24.8654801058292	11.4968041326588	5.60923473763234	221.404849991331	15.1166080657073	5.68738627468356	22.2931846886831	0	5.90717972935151	0	9.6944469149223	9.96795704189442	0	0	90.9502327239304	17.54772460632	45.0213920422222	0	4.79453718407182	40.7752536214937	0	19.7677765035954	0	37.756283728397	42.1485775652539	76.9436834849029	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	63.7726110754785	17.884049995897	0	24.4714618060106	65.8201071664368	5.15310981689279	0	0	64.6	6.16577561213453	4.79453718407182	0	5.90717972935151	41.4490645689698	37.3713959391075	5.563451491697	11.7618849493911	34.0652877355474	58.5226164662643	16.5849184111797	0	8.17426140952758	29.4938917030879	4.36196761520296	3.03594574408679	1.65024295628661	20.6287167503166	0.449638365171309	6.64977990076472	0	0.37037037037037	36	1	7	0	2	2	2	1	3	7	1	9	8	0	1	1	5	4.73470000000001	146.3917	4.24169381827469
CHEMBL4170684	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)N1CCOCC1)N2	13.3075106643897	-0.568026607247838	13.3075106643897	0.000980594398254	0.425626028941333	433.965	409.773	433.133923688	154	0	0.265722340703922	-0.377774168971734	0.377774168971734	0.265722340703922	1.27586206896552	2.03448275862069	2.75862068965517	35.4956975675699	10.1750039381559	2.39488911783313	-2.32571603731589	2.39836441354163	-2.52523609106363	7.98667106678692	-0.135535953732792	1.66570840252205	863.45010384282	20.2169677028779	16.3054128098442	17.8778383367904	14.169035095596	9.81047294854287	11.1740359812056	6.94209168013687	8.36217656431598	4.87773259456156	6.20437576781703	3.42839142267613	4.39118057778185	-2.03	6341287.47713002	20.2512278411211	9.19244618150557	4.44018859486932	179.336525230174	19.8534710195073	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	60.6183973816223	11.984273114623	25.3871228244845	13.2137639290258	9.53140013787187	40.7752536214937	0	14.8678667727449	0	31.2115273224844	42.2728286824546	41.0483966508978	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	58.9969524618287	16.0761565437844	0	18.9080103143136	35.4882718241288	5.15310981689279	0	0	70.59	6.16577561213453	4.79453718407182	0	5.90717972935151	54.6628284979956	17.7371267213698	0	11.7618849493911	40.131654804009	17.2245043246442	21.3217813649798	5.39507579643062	8.05293394170408	26.2877652152841	4.26624572205425	1.71711031326111	1.59472479597389	10.0597738654988	0.452659941523369	4.95148818604747	0	0.45	29	1	7	0	2	2	1	1	2	7	1	9	6	0	1	1	4	3.2491	115.4917	4.268814292366
CHEMBL4160039	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)N1CCSCC1)N2	13.353806960686	-0.521730310951541	13.353806960686	0.067647261064921	0.406436631963938	450.033	425.841	449.111080068	154	0	0.26561754865753	-0.351842984913503	0.351842984913503	0.26561754865753	1.27586206896552	2.03448275862069	2.75862068965517	35.4956978892561	10.1759066262443	2.39435948265031	-2.32459968005746	2.3993093620544	-2.5164843088244	7.99016249522118	-0.131105200924743	1.66570840252205	863.45010384282	20.2169677028779	16.3054128098442	18.6943349177181	14.169035095596	9.81047294854287	12.3287365195848	6.94209168013687	9.58692143570756	4.87773259456156	7.14687440867677	3.42839142267613	5.29427668834316	-1.64	6341287.47713002	20.6254470465091	9.44782850534249	4.59271406096076	184.346090026032	15.1166080657073	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	11.7618849493911	0	60.6183973816223	11.984273114623	36.8928300379781	0	4.79453718407182	52.5371385708849	0	14.8678667727449	0	31.2115273224844	40.5647719669223	41.0483966508978	0	0	10.2166983348568	11.5052490525186	0	35.1247097890147	57.2888957462964	11.3392935899844	0	18.9080103143136	35.4882718241288	5.15310981689279	0	0	61.36	6.16577561213453	4.79453718407182	0	5.90717972935151	28.3595517571447	42.3323467466885	0	11.7618849493911	39.7608056164769	29.3572384615674	16.5849184111797	0	9.97060447741172	26.5094845820432	4.33750212585034	1.76372811161502	3.64833519350088	10.1322294822726	0.508818170758522	4.2404089676588	0	0.45	29	1	6	0	2	2	1	1	2	7	1	9	6	0	1	1	4	3.9657	121.9977	4.31966448658544
CHEMBL4170906	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)NCCCN1CCOCC1)N2	13.1884789498521	-0.595538942428824	13.1884789498521	0.092836540480389	0.227212689610118	491.061	459.813	490.191772912	178	0	0.262999287269628	-0.378792740354638	0.378792740354638	0.262999287269628	1.27272727272727	2.06060606060606	2.81818181818182	35.4956977767381	10.1781466347686	2.3714517634947	-2.27029543656508	2.39389943566565	-2.48425308010573	7.98667353565646	-0.121327160135058	1.45122594790042	928.667677780272	23.0453948276241	18.9267331534039	20.4991586803501	16.1521983431904	11.506647307403	12.8702103400657	8.10302749538215	9.52311237956125	5.62346288943608	6.95010606269156	3.91944936898394	4.88223852408966	-2.07	43443535.4829571	24.0672037348439	11.8743731738237	6.28906715239247	203.981213756972	20.2703498926632	5.68738627468356	22.2931846886831	0	5.90717972935151	0	9.6944469149223	9.96795704189442	0	0	60.6183973816223	24.9498511434616	31.9318792303971	13.2137639290258	9.53140013787187	40.7752536214937	0	20.1846553767512	0	37.6323489454104	55.3623414942797	41.0483966508978	0	0	15.5334869388631	11.5052490525186	0	23.3628248396236	72.0864652736539	16.0761565437844	0	25.3288319372396	35.4882718241288	5.15310981689279	0	0	82.62	6.16577561213453	4.79453718407182	0	5.90717972935151	34.9043081630572	57.0059814910594	0	11.7618849493911	35.2317450731585	27.441202659501	21.3217813649798	5.39421521039386	8.07747576257573	26.7104190872218	7.33094007421756	1.7052558876486	1.49031308687351	10.0678752774795	1.31384115196239	7.68744223940483	0	0.521739130434783	33	2	8	0	2	2	1	1	2	8	2	10	10	0	1	1	4	3.2288	132.9784	4.34582345812204
CHEMBL4166432	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)NCCCc1ccccc1)N2	13.1823109919281	-0.601706900352734	13.1823109919281	0.101091925967918	0.18072097702294	482.053	453.829	481.170309196	172	0	0.262998696900936	-0.35265452709541	0.35265452709541	0.262998696900936	1.09090909090909	1.78787878787879	2.48484848484848	35.495697754473	10.1123216487775	2.37092090942645	-2.2507752561145	2.39397429671004	-2.48063419532229	7.98667437798644	-0.121294076768477	1.4854425034215	1067.15224143107	23.0453948276241	18.629595488642	20.2020210155882	16.1521983431904	11.2448507332791	12.6084137659418	7.88461283283997	9.30469771701907	5.35369287991622	6.6803360531717	3.72920475659069	4.69199391169641	-2.77	43443535.4829571	23.3902624772365	11.3866873496794	5.97445606413998	203.710991759268	15.5334869388631	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	90.9502327239304	30.389367852172	18.8423664185719	0	4.79453718407182	40.7752536214937	0	15.2847456459007	0	44.0531705683365	22.5143083475162	76.9436834849029	0	0	15.5334869388631	11.5052490525186	0	23.3628248396236	34.3385223960398	17.7601152129104	0	30.8922834289366	65.8201071664368	5.15310981689279	0	0	70.15	6.16577561213453	4.79453718407182	0	5.90717972935151	34.9043081630572	30.5787699672218	5.563451491697	11.7618849493911	53.4308462785434	34.6740270655737	16.5849184111797	0	8.07298432143094	24.3270987443285	7.30933075872099	2.96520357402184	1.47661040790718	20.3456245014007	2.20154997515396	3.2460421614803	0	0.32	33	2	6	0	1	1	2	1	3	6	2	8	10	0	0	0	4	5.1393	135.8654	4.89722338511656
CHEMBL4159614	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)NCCNC(=O)OC(C)(C)C)N2	13.1005015783479	-0.726890799529688	13.1005015783479	0.233506587652384	0.202319095677744	507.06	475.812	506.186687532	184	0	0.407214409352315	-0.443837268654743	0.443837268654743	0.407214409352315	1.17647058823529	1.88235294117647	2.55882352941176	35.495697832269	10.1782917236919	2.37178824148239	-2.25211399203138	2.39378480155936	-2.49346640144182	7.986674640219	-0.12127650033456	1.70882218459142	1002.19024767583	24.7169677028779	19.8522339424351	21.4246594693812	16.1748537125095	11.1965395664519	12.5601025991146	8.72412956476687	10.144214448946	4.6618611807706	5.98850435402608	3.24486625158403	4.20765540668975	-2.72	29121592.5052468	25.8947576507027	11.6129640031951	7.13713421865735	208.93859552395	25.5871384966695	11.2884370856673	22.2931846886831	0	5.90717972935151	6.09324007093842	4.79453718407182	14.7624942259662	0	0	60.6183973816223	32.7554847136949	25.3871228244845	0	14.3259373219437	46.8684936924321	0	20.6015342499071	0	57.58378973254	29.0590647534287	41.0483966508978	0	0	20.8502755428695	16.2997862365904	0	23.3628248396236	52.5775696838745	16.0761565437844	0	39.6792219133855	35.4882718241288	5.15310981689279	0	0	108.48	17.8600664940566	9.58907436814364	0	24.1498023580694	23.2064419402519	17.7371267213698	11.7618849493911	20.7712115990719	35.2317450731585	27.8580815326568	21.3217813649798	5.20739312074329	7.98780285875073	35.859260543058	9.51584961291709	0.975793586058716	1.19789411156056	9.83320231564847	-0.273300719224437	8.39054901493198	0	0.478260869565217	34	3	9	0	1	1	1	1	2	8	3	11	9	0	0	0	3	4.0312	135.3391	4.52695119491146
CHEMBL4174344	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)NCCc1ccccc1)N2	13.1611910624749	-0.611847573906106	13.1611910624749	0.116953551482321	0.268682840258496	468.026	441.818	467.154659132	166	0	0.263009286954006	-0.352332199589705	0.352332199589705	0.263009286954006	1.09375	1.78125	2.46875	35.4956977034682	10.1440358178525	2.37103402252913	-2.25081170787579	2.39388690620432	-2.48228878470676	7.98667375363654	-0.121260772395851	1.54035456865918	1051.01503695561	22.3382880464376	17.9224887074555	19.4949142344016	15.6521983431904	10.7448507332791	12.1084137659418	7.53105944224669	8.9511443264258	5.12513948932295	6.45178266257843	3.55514148335953	4.51793063846524	-2.77	26570869.858029	22.4248713717888	10.6997167791183	5.3402397761537	197.346049644872	15.5334869388631	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	90.9502327239304	23.968546229246	18.8423664185719	0	4.79453718407182	40.7752536214937	0	15.2847456459007	0	37.6323489454104	22.5143083475162	76.9436834849029	0	0	15.5334869388631	11.5052490525186	0	23.3628248396236	34.3385223960398	17.7601152129104	0	24.4714618060106	65.8201071664368	5.15310981689279	0	0	70.15	6.16577561213453	4.79453718407182	0	5.90717972935151	34.9043081630572	24.1579483442958	5.563451491697	11.7618849493911	53.4308462785434	34.6740270655737	16.5849184111797	0	8.05948872450003	24.2819403449148	7.26969443169296	2.87175732343506	1.45307077214805	20.1462276822073	1.17035148589686	3.19191367964935	0	0.291666666666667	32	2	6	0	1	1	2	1	3	6	2	8	9	0	0	0	4	4.7492	131.2484	4.38447077636287
CHEMBL4167295	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)O)N2	11.6383439977231	-0.983556442638784	11.6383439977231	0.250384017804653	0.461232985959357	364.858	347.722	364.076074464	126	0	0.346879036651606	-0.478320166566435	0.478320166566435	0.346879036651606	1.375	2.125	2.79166666666667	35.4956973013598	10.1817050562111	2.37115518774053	-2.2250686639847	2.39295557937026	-2.41575099928364	7.98666732753341	-0.137343100106757	1.96739724436829	744.357311434368	17.1040835277556	13.0687373946342	14.6411629215804	11.5965554505246	7.60066714731957	8.96423017998228	5.3426710851743	6.76275596935341	3.55497507965624	4.88161825291171	2.47171667971908	3.4345058348248	-1.99	361524.965273001	16.8534115939128	7.27288910823313	3.41591343055413	148.803442778603	15.3232257296975	5.68738627468356	16.1274090765485	6.16577561213453	0	5.96930528795185	0	14.7624942259662	0	0	60.6183973816223	11.984273114623	12.2976100126594	0	9.90106457891253	40.8373791800941	0	9.96795704189442	0	31.2115273224844	15.9695519416036	41.0483966508978	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	32.9624189435683	11.3392935899844	0	18.9080103143136	35.4882718241288	5.15310981689279	0	0	78.35	12.1350809000864	9.90106457891253	0	5.15310981689279	23.2064419402519	17.7371267213698	11.7618849493911	4.89990973085048	30.331835342308	22.2084828455914	11.6009398902325	0	7.75549806136446	22.125392530099	13.2627927235837	1.46920574556983	0.427277784762002	9.66843871956411	0.074401668457404	2.49477054437733	0	0.3125	24	2	6	0	1	1	1	1	2	6	2	8	6	0	0	0	3	3.4749	95.7285	4.30812317744067
CHEMBL4169117	CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)C(C(=O)OCC)N2	12.4598717755008	-0.677424755395986	12.4598717755008	0.3090755175527	0.330858232976523	392.912	371.744	392.107374592	138	0	0.34930196746307	-0.463064848786071	0.463064848786071	0.34930196746307	1.30769230769231	2.07692307692308	2.76923076923077	35.4956974042621	10.1813165517667	2.38117703956227	-2.24077298876122	2.39579777573605	-2.42821451931539	7.98666866533066	-0.143461479681288	1.95925390538396	775.286452044108	18.5182970901287	14.7368788707846	16.3093043977308	12.6345602529854	8.57696641058288	9.9405294432456	5.75648171280651	7.17656659698561	3.83091698879845	5.15756016205393	2.68402573672786	3.64681489183359	-1.99	1002147.36040662	18.7907750279703	8.59627817984776	4.04485299482706	161.852638484707	14.9535612886569	5.68738627468356	16.1274090765485	6.16577561213453	0	5.96930528795185	0	14.7624942259662	0	0	60.6183973816223	18.9080103143136	12.2976100126594	6.60688196451292	9.53140013787187	40.8373791800941	0	9.96795704189442	0	38.1352645221751	22.5764339061165	41.0483966508978	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	34.4627735132405	16.0761565437844	0	25.8317475140042	35.4882718241288	5.15310981689279	0	0	67.35	6.16577561213453	4.79453718407182	0	5.96930528795185	34.9664337216576	17.7371267213698	0	18.6856221490817	35.2317450731585	22.2084828455914	16.3378028440326	5.22040437877018	7.9148912404468	23.3256555843948	4.05527273872512	1.63467012576636	1.17452184461429	9.91243941243385	0.336623890679626	4.7032985619468	0	0.388888888888889	26	1	6	0	1	1	1	1	2	7	1	8	7	0	0	0	3	3.9534	104.7257	4.20398103065285
CHEMBL4172384	CCCSc1nc(Cl)c2c(n1)N(Cc1ccco1)C(C(=O)N1CCN(C)CC1)N2	13.3588775074232	-0.586359940581171	13.3588775074232	0.015263001805661	0.420492451515717	436.969	411.769	436.14482272	156	0	0.265653778165976	-0.467467593122288	0.467467593122288	0.265653778165976	1.3448275862069	2.13793103448276	2.82758620689655	35.4956975738826	10.2499901635991	2.40044936955649	-2.3540853442836	2.39887613048069	-2.54815454481049	7.98667070980499	-0.133059164228299	1.63357104992723	856.634297597516	20.3801044096945	16.5979258669649	18.1703513939111	14.0628819457134	9.79727641125285	11.1608394439156	7.22676010288055	8.64684498705966	5.08046367685006	6.40710685010553	3.46180902074611	4.42459817585183	-1.97	6122064.58006888	20.3087745055477	8.80751061268779	4.31356297955923	179.142085049344	24.4336687336111	11.447633693558	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	0	30.2865620393143	25.6012277425264	31.9318792303971	12.8079194015516	9.21168812112517	40.7752536214937	0	19.7677765035954	0	31.2115273224844	49.1962495479311	29.3092543683295	0	0	10.2166983348568	11.5052490525186	0	23.3628248396236	70.8202830581557	11.3392935899844	0	19.1048062414911	27.9694845514363	5.15310981689279	0	0	77.74	6.16577561213453	4.79453718407182	0	5.90717972935151	41.4490645689698	31.0234354603724	0	18.0250479450302	21.9325535986242	29.1720860381718	21.0020693482331	5.54084403090897	8.03030098333249	28.5232002405445	4.22962762741307	0.603285882254137	2.32591088765845	3.73358503052872	2.06059997284597	5.66141719487935	2.06900592741214	0.526315789473684	29	1	8	0	2	2	0	2	2	8	1	10	6	0	1	1	4	2.7573	114.4357	4.94500413847086
CHEMBL4169850	CCCSc1nc(Cl)c2c(n1)N(Cc1cccs1)C(C(=O)N1CCN(C)CC1)N2	13.3928911128654	-0.519693273914504	13.3928911128654	0.061559298101957	0.409752899202745	453.037	427.837	452.1219791	156	0	0.265652250217467	-0.351842599177638	0.351842599177638	0.265652250217467	1.3448275862069	2.13793103448276	2.82758620689655	35.4956978834622	10.2522860134347	2.39798361465412	-2.35511907074772	2.40149898077719	-2.54796356122293	7.98667522521015	-0.133048202601748	1.63357104992723	856.634297597516	20.3801044096945	16.5979258669649	18.9868479748389	14.0628819457134	9.79727641125285	12.0404922551705	7.22676010288055	9.67909016942141	5.08046367685006	7.26825609237332	3.46180902074611	5.12728124231274	-1.55	6122064.58006888	20.7118602732413	9.07447875353732	4.47383214226852	183.988119055679	20.0165177965578	5.68738627468356	22.2931846886831	0	5.90717972935151	0	4.79453718407182	9.96795704189442	0	11.3367858779347	36.3529291077758	24.9149234445307	36.8090264240984	6.54475640591258	4.79453718407182	52.1120394994285	0	19.7677765035954	0	31.2115273224844	49.1962495479311	27.5430539179832	0	0	10.2166983348568	11.5052490525186	0	34.6996107175584	70.8202830581557	11.3392935899844	0	18.2217060163179	22.6692333892098	5.15310981689279	0	0	64.6	6.16577561213453	4.79453718407182	0	5.90717972935151	28.3595517571447	38.3527008533231	4.8771471937013	23.0986708273258	21.2462493006285	35.2384531066334	16.5849184111797	0	9.75611491397055	29.9587723042465	6.39209422445729	0.649582178550433	1.70174309245394	4.10395540089909	0.512456882982399	5.95361208145555	2.08278003209533	0.526315789473684	29	1	7	0	2	2	0	2	2	8	1	10	6	0	1	1	4	3.2258	120.0467	5.29929628285498
CHEMBL4165291	CCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)cc3)c2n1	12.8155899804783	-0.671849743498221	12.8155899804783	0.22966049382716	0.34314952087528	460.991	435.791	460.14482272	164	0	0.317701797115696	-0.35212023145249	0.35212023145249	0.317701797115696	1.09677419354839	1.80645161290323	2.48387096774194	35.4956922665722	10.1928287565741	2.22207125928048	-2.33274907486006	2.2596569727987	-2.45207518722467	7.98669213099723	0.311790377087983	1.88315550918195	1185.42471867044	21.9574546788841	17.5979258669649	19.1703513939111	14.9567287958307	10.315657193455	11.6792202261177	7.63906831440523	9.137575891606	5.27594146165495	6.58106328827245	3.53492226040332	4.34964494502393	-2.36	10932844.1383639	21.8562747470356	9.41705719647188	4.78243218352276	188.806460936459	14.7837979826482	5.51670071761626	16.6214764804235	0	0	11.118533790104	14.156174015935	9.96795704189442	0	0	42.4192961762375	31.1646792342234	36.9545125441384	6.54475640591258	0	40.3445655558427	0	24.4189449414835	0	25.0457517103499	43.8794609439248	55.5591612375324	0	0	16.0184435209545	5.81786277783503	0	23.3628248396236	63.3984961545577	6.54475640591258	0	18.9080103143136	39.0109791238108	5.02263331374133	11.163877938384	0	87.12	11.118533790104	9.58907436814364	0	6.54475640591258	27.160810511781	43.9161523450201	4.56709964779136	23.8946190863143	12.1327341369232	33.7391856859632	16.5849184111797	1.43914871504157	7.55352021666459	41.9842513737787	1.22627468633053	0.512303959262685	1.55278067406179	7.2253469493603	0.985227422429006	5.71201148964656	2.08691229120206	0.428571428571429	31	1	8	0	1	1	1	2	3	8	1	10	6	0	1	1	4	2.4354	125.6977	4.92959267825988
CHEMBL4174021	CCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	12.7747163522204	-0.646879750356932	12.7747163522204	0.288858024691358	0.365209151779698	426.546	400.338	426.183795072	158	0	0.317701797066557	-0.35212023145249	0.35212023145249	0.317701797066557	1.06666666666667	1.8	2.5	32.1665548768221	10.1952801174639	2.22153016978991	-2.3327437037118	2.25797991459493	-2.45207347052599	7.98668997649482	0.311790376018944	1.89570665160033	1135.92713412157	21.087211190881	17.2973116631453	18.1138082440731	14.5628819457134	10.2159913544274	11.2015899140809	7.49820069335886	8.56027249008765	5.20550885954077	6.25865437081878	3.5285264217054	4.21726094865626	-2.65	7678434.85589585	20.6158468336188	9.01069611235498	4.26711599048666	178.503194709577	14.7837979826482	5.51670071761626	16.6214764804235	0	0	11.118533790104	14.156174015935	9.96795704189442	0	0	49.0174574913898	19.0319450973002	31.9318792303971	6.54475640591258	0	28.7436256656101	0	24.4189449414835	0	25.0457517103499	43.8794609439248	56.6028949922527	0	0	16.0184435209545	5.81786277783503	0	11.7618849493911	63.3984961545577	6.54475640591258	0	18.9080103143136	45.0773461922724	0	11.163877938384	0	87.12	11.118533790104	9.58907436814364	0	6.54475640591258	22.1381771980397	43.9161523450201	4.56709964779136	11.7618849493911	30.331835342308	33.7391856859632	4.98397852094721	1.47297335600907	1.57233481355505	41.9596404603827	0.631054369278576	0.701971836701727	1.58848778728153	9.64354558780966	0.998362969218398	5.83703449278395	2.09459432697934	0.428571428571429	30	1	8	0	1	1	1	2	3	8	1	9	6	0	1	1	4	1.782	120.6877	4.64092377394074
CHEMBL4177382	CCCSc1nc(N2CCN(Cc3ccccc3)CC2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	12.948299848681	-0.652818568941439	12.948299848681	0.277067989607117	0.224613825618873	502.644	472.404	502.2150952	186	0	0.317701797066557	-0.352119361112148	0.352119361112148	0.317701797066557	0.861111111111111	1.5	2.13888888888889	32.1665552803045	10.1670106353557	2.23486397310998	-2.35415028899854	2.26314243850875	-2.46457902872729	7.98669479091098	0.249118663352983	1.50423329317171	1430.11546387903	24.9072021471899	20.39116979028	21.2076663712077	17.6185248383792	12.3492425180605	13.334841077714	8.95667119948705	10.0187429962158	6.32352867572017	7.37667418699818	4.46968037721292	5.15841490416379	-3.43	207688545.87881	24.2726392721986	11.093566639289	5.36732450083732	213.560288915641	9.88388825179769	5.51670071761626	16.6214764804235	0	0	11.118533790104	19.0560837467855	9.96795704189442	0	0	79.3492928336979	17.54772460632	38.4766356363097	6.54475640591258	0	28.7436256656101	0	24.4189449414835	0	31.5905081162625	36.8317889612476	92.4981818262578	0	0	16.0184435209545	5.81786277783503	0	11.7618849493911	56.3508241718806	13.0895128118252	0	24.4714618060106	75.4091815345805	0	11.163877938384	0	87.12	11.118533790104	9.58907436814364	0	6.54475640591258	22.1381771980397	50.4609087509327	10.1305511394884	11.7618849493911	36.3982024107697	45.9730034561852	9.96795704189442	1.48247952884858	1.57411849068255	42.707395268073	0.624375745923816	1.96910902089446	1.56860618841128	20.1433151565133	0.988096370414088	6.60917089690566	0	0.333333333333333	36	1	8	0	1	1	2	2	4	8	1	9	8	0	1	1	5	3.3524	144.9097	4.47964749591668
CHEMBL4173609	CCCSc1nc(N2CCNCC2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	12.7283940381708	-0.650577024019484	12.7283940381708	0.287685185185185	0.359267434522059	412.519	388.327	412.168145008	152	0	0.317701797066557	-0.352139134485414	0.352139134485414	0.317701797066557	1.10344827586207	1.86206896551724	2.58620689655172	32.1665548083358	10.1956070503925	2.20786725230414	-2.28950808132296	2.2530271554838	-2.44435428251025	7.98668933723651	0.583160087632643	1.91909102130099	1105.63989934257	20.2169677028779	16.3500980676454	17.1665946485731	14.169035095596	9.8434290080803	10.8290275677338	6.94492476807525	8.00699656480404	4.81922768636722	5.87237319764523	3.38691147524762	4.07564600219848	-2.65	5425182.3889427	19.6571402244543	8.79072849667144	4.20227905859568	171.928281108585	15.200676855804	5.51670071761626	16.6214764804235	0	0	11.118533790104	14.156174015935	9.96795704189442	0	0	49.0174574913898	11.984273114623	31.9318792303971	6.54475640591258	0	28.7436256656101	0	24.8358238146393	0	25.0457517103499	36.8317889612476	56.6028949922527	0	0	21.3352321249608	5.81786277783503	0	11.7618849493911	51.4509144410301	6.54475640591258	0	18.9080103143136	45.0773461922724	0	11.163877938384	0	95.91	11.118533790104	9.58907436814364	0	6.54475640591258	22.1381771980397	43.9161523450201	4.56709964779136	11.7618849493911	30.331835342308	27.1083925764418	4.98397852094721	1.46516085600907	1.56657992672378	39.4888428639362	3.95463146142332	0.681107961703201	1.57657420703461	9.62537810067364	0.997495200623357	5.64422942187282	0	0.4	29	2	8	0	1	1	1	2	3	8	2	9	6	0	1	1	4	1.4398	116.0604	4.16717187046065
CHEMBL4170158	CCCSc1nc(N2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	12.7183940381708	-0.666202024019484	12.7183940381708	0.275339506172839	0.374546874420932	413.503	390.319	413.152160596	152	0	0.317701797066671	-0.377775857605892	0.377775857605892	0.317701797066671	1.13793103448276	1.89655172413793	2.62068965517241	32.1665548185752	10.1959554839539	2.21115277017688	-2.28404561617941	2.25628477472409	-2.39775284312061	7.98668917049866	0.122154712159749	1.91909102130099	1106.7851463703	20.2169677028779	16.2583463581093	17.074842939037	14.169035095596	9.71367249608338	10.6992710557369	6.80729720377105	7.86936900049983	4.71331681845384	5.76646232973185	3.28542836563644	3.97416289258731	-2.65	5425182.3889427	19.6571402244543	8.79072849667144	4.20227905859568	171.491964154484	14.6207512055977	5.51670071761626	16.6214764804235	0	0	11.118533790104	14.156174015935	9.96795704189442	0	0	49.0174574913898	11.984273114623	18.8423664185719	19.7585203349384	4.73686295380005	28.7436256656101	0	19.519035210633	0	25.0457517103499	36.9560400784483	56.6028949922527	0	0	16.0184435209545	5.81786277783503	0	11.7618849493911	51.5751655582308	11.2816193597126	0	18.9080103143136	45.0773461922724	0	11.163877938384	0	93.11	11.118533790104	9.58907436814364	0	6.54475640591258	48.4414539388907	17.7371267213698	4.56709964779136	11.7618849493911	30.331835342308	21.7916039724355	9.72084147474726	6.90609311715816	1.55095492672378	39.3401862438808	0.60565045771395	0.594951341647772	1.52422852802227	9.5890431264016	0.987495200623357	4.90139705782834	0	0.4	29	1	8	0	1	1	1	2	3	8	1	9	6	0	1	1	4	1.8668	114.0097	4.16513442009996
CHEMBL4165693	CCCSc1nc(N2CCSCC2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	12.7350607048375	-0.640160357352817	12.7350607048375	0.295915637860082	0.366232644031154	429.571	406.387	429.129316976	152	0	0.317701797066499	-0.353033373705982	0.353033373705982	0.317701797066499	1.13793103448276	1.89655172413793	2.62068965517241	32.1677423056662	10.196189815827	2.21044766289966	-2.28102512796786	2.26820988862265	-2.38674830148711	7.99040615859786	0.746185538639044	1.91909102130099	1107.54003387246	20.2169677028779	16.2583463581093	17.8913395199647	14.169035095596	9.71367249608338	11.8539715941161	6.80729720377105	9.09411387189142	4.71331681845384	6.70896097059158	3.28542836563644	4.87725900314862	-2.26	5425182.3889427	20.0307199766277	9.04280245818629	4.35127380974806	176.501528950343	9.88388825179769	5.51670071761626	16.6214764804235	0	0	11.118533790104	14.156174015935	9.96795704189442	11.7618849493911	0	49.0174574913898	11.984273114623	30.3480736320655	6.54475640591258	0	40.5055106150012	0	19.519035210633	0	25.0457517103499	35.247983362916	56.6028949922527	0	0	16.0184435209545	5.81786277783503	0	23.5237698987822	49.8671088426985	6.54475640591258	0	18.9080103143136	45.0773461922724	0	11.163877938384	0	83.88	11.118533790104	9.58907436814364	0	0	28.6829336039523	42.3323467466885	4.56709964779136	11.7618849493911	42.0937202916992	21.7916039724355	4.98397852094721	1.47557752267574	3.48691315336448	39.5879472773065	0.639664063156127	0.738545708406821	3.63293759266027	9.649601416855	1.00416186729002	4.11798473161839	0	0.4	29	1	7	0	1	1	1	2	3	8	1	9	6	0	1	1	4	2.5834	120.5157	4.28709787495278
CHEMBL4169101	CCCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(CC(C)C)c2n1	5.36557398848479	0.43602656799793	5.36557398848479	0.43602656799793	0.204409355993959	430.607	404.399	430.172184832	154	0	0.191274799333163	-0.357276733729651	0.357276733729651	0.191274799333163	1.20689655172414	2	2.72413793103448	32.1665724183275	10.2076705248416	2.15605880889177	-2.12774150416324	2.22827510560315	-2.38286130784102	7.98670897785168	0.479612475889125	1.72226336458351	942.037062033941	20.6396174336883	16.8450932983115	18.4780864601669	14.0628819457134	9.64263797131456	11.0364848214319	6.95913817914113	8.42945826633378	3.90597404785834	5.20551919904972	2.58842003974412	3.40517310406405	-2.46	4175134.59196689	21.2537108001703	10.3549162113026	6.00667681890095	179.7908846987	5.31678860400633	0	27.2506140827645	0	0	0	10.8515827942208	14.6497599770396	0	5.09868180830104	68.0783169864259	30.1200526038311	18.8423664185719	0	0	46.0739359933816	0	35.7044068821122	5.91790604616139	45.4379825156437	11.1786450038572	35.895286834005	0	0	16.1683713982271	5.81786277783503	0	23.9797583924378	35.8271173724671	13.0895128118252	5.91790604616139	32.7554847136949	35.4882718241288	0	11.163877938384	0	92.58	0	0	0	0	34.0660993140707	29.9290603480501	0	11.7618849493911	35.0136382774532	57.2196069431493	12.2178734430467	1.82821436444948	6.98042169832414	9.2592178075783	12.8657862151041	8.54829022406258	1.94409900876823	10.0732115203129	1.04570793471892	7.7883845600147	0	0.421052631578947	29	3	8	0	0	0	1	2	3	8	3	10	9	0	0	0	3	3.3706	121.6091	4.66877521897927
CHEMBL4172481	CCCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(CCc3c[nH]c4ccccc34)c2n1	5.43136481668571	0.458429899043105	5.43136481668571	0.458429899043105	0.092522879410895	517.688	490.472	517.183083864	184	0	0.191274799456897	-0.360888888222467	0.360888888222467	0.191274799456897	1.08333333333333	1.91666666666667	2.77777777777778	32.1665729125878	10.1180161559862	2.15822872209444	-2.1263073293426	2.23740682143137	-2.38285324120209	7.98671612830512	0.601478681164169	1.31477178908239	1462.75243153235	24.7440654403734	19.8616011562565	21.494594318112	17.7078412358562	11.837943071444	13.2317899215613	8.2158212653422	9.68614135253484	5.6357530191721	6.93529817036348	3.83499213387965	4.65174519819958	-3.7	292833135.687828	24.014743224886	11.3577845056895	5.57617585838037	218.00891962872	10.3007671249535	0	27.2506140827645	0	0	0	10.8515827942208	14.6497599770396	0	5.09868180830104	72.4299437924295	42.2527867407543	35.9421349222661	0	0	56.9768609254626	0	40.6883854030594	0	38.0113297391885	11.1786450038572	71.9210501711616	0	0	16.1683713982271	5.81786277783503	0	23.9797583924378	40.8110958934143	19.5103344347512	0	24.4714618060106	65.9505836695883	0	22.066802870465	0	108.37	0	0	0	0	40.3401268945896	29.6746490619121	10.9496757061618	11.7618849493911	41.0800053459148	67.768077320766	17.2018519639939	1.839232882968	7.04004477097013	12.7615800207826	14.3069295990759	10.9148945457715	1.46535524370082	18.379240241929	3.88755269154211	3.40517000326001	0	0.24	36	4	9	0	0	0	2	3	5	8	4	11	10	0	0	0	5	4.4386	148.7738	4.81644546638114
CHEMBL4162023	CCCSc1nc(NNC(=S)Nc2ccc(Br)cc2)c2nnn(Cc3ccccc3)c2n1	5.39923776855139	0.401410499640117	5.39923776855139	0.401410499640117	0.128264773359421	529.493	508.325	528.051396772	164	0	0.191275030627688	-0.331389731781088	0.331389731781088	0.191275030627688	1.09375	1.875	2.625	79.9187313253049	10.205632176501	2.15477042824819	-2.12672871201931	2.23165600650658	-2.33450519316459	9.10300386017886	0.661418325743279	1.54673561947281	1197.88669330141	22.3382880464376	17.248001797703	20.4669914986732	15.6185248383792	9.9864851934287	12.1733303131034	6.81917066043467	9.20516627641901	4.34925138052679	6.13518655007497	2.85559627061743	3.98236443800553	-2.76	25690245.1727426	22.4345150822922	10.7065281270335	5.72447304153171	203.255758052819	5.31678860400633	0	27.2506140827645	0	0	0	10.8515827942208	14.6497599770396	0	5.09868180830104	70.160786484994	48.4676148315161	15.9129593972628	6.54475640591258	0	67.6912661660145	0	30.3876182781059	0	25.0457517103499	16.4954336078635	64.6334746236839	0	0	16.1683713982271	11.5052490525186	0	39.9097022903872	35.8271173724671	6.54475640591258	0	18.9080103143136	64.2264596138076	0	11.163877938384	0	92.58	0	0	0	0	33.7953704886771	27.8972325118858	0	16.4436878845363	54.5973036161545	54.3180979207702	17.2018519639939	2.78285597783154	10.4171375629928	9.31990628410601	12.8071590662747	9.27128045051079	1.43998682148595	17.8246461746261	1.02360994319092	2.69675105231443	0	0.190476190476191	32	3	8	0	0	0	2	2	4	8	3	11	8	0	0	0	4	4.8477	136.7981	4.71919407160633
CHEMBL4175321	CCCSc1nc(NNC(=S)Nc2ccccc2)c2nnn(Cc3ccccc3)c2n1	5.37811213079629	0.414260083918273	5.37811213079629	0.414260083918273	0.15883381091647	450.597	428.421	450.140884704	158	0	0.191275030627688	-0.331391055658794	0.331391055658794	0.191275030627688	1.03225806451613	1.7741935483871	2.51612903225806	32.1665725559062	10.2056321928026	2.15434995064166	-2.12499071059385	2.2302217463619	-2.33441023205651	7.98671305042933	0.661418325881993	1.56350275277936	1148.23833046626	21.4680445584345	16.9473875938834	18.5803807557389	15.2246779882618	9.88681935440113	11.2806662045185	6.67830303938831	8.14862312658095	4.2788187784126	5.53608843492255	2.84386051016091	3.7062959210299	-3.24	18013548.7971616	21.0096596833406	10.1825569207733	5.47092184716254	189.388210447178	5.31678860400633	0	27.2506140827645	0	0	0	10.8515827942208	14.6497599770396	0	5.09868180830104	72.4299437924295	36.3348806945929	11.4402398814304	6.54475640591258	0	51.7613222680651	0	30.3876182781059	0	25.0457517103499	16.4954336078635	66.2271221763131	0	0	16.1683713982271	11.5052490525186	0	23.9797583924378	35.8271173724671	6.54475640591258	0	18.9080103143136	65.8201071664368	0	11.163877938384	0	92.58	0	0	0	0	33.7953704886771	23.4245129960534	0	16.4436878845363	48.5309365476929	50.5208881597441	17.2018519639939	1.78578638091039	6.97546121407566	9.31071273031455	12.8101030520721	9.30226436230707	1.45111009291447	19.8011595928325	1.02746481847436	2.70260442276558	0	0.190476190476191	31	3	8	0	0	0	2	2	4	8	3	10	8	0	0	0	4	4.0852	129.0981	4.5480601306349
CHEMBL4172082	CCCSc1nc(Nc2ccccc2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	12.7136249249087	-0.701755506214831	12.7136249249087	0.249769935752078	0.269082060131311	419.51	398.342	419.141595912	152	0	0.31770179819596	-0.338290062864372	0.338290062864372	0.31770179819596	1	1.7	2.4	32.1665548578661	10.1964335620454	2.160901333174	-2.1374215837175	2.24853095575912	-2.36922023723327	7.98669064200818	0.754205715750356	1.91448812291795	1269.94384935519	20.9240744840645	16.4612086933474	17.2777052742751	14.6521983431904	9.69094349963306	10.6765420592865	6.72390201259292	7.7859738093217	4.45832433065747	5.51146984193548	3.04435402181892	3.73790726618217	-3.39	8519596.24529743	19.906147451486	8.95854282862905	4.28072449799468	176.771604340389	10.3007671249535	5.51670071761626	16.6214764804235	0	0	11.118533790104	14.156174015935	9.96795704189442	0	0	67.2165586967746	24.1170072515462	11.4402398814304	6.54475640591258	0	34.4310119402937	0	19.519035210633	0	25.0457517103499	11.0696422107531	86.9347303345608	0	0	16.4353223941103	11.5052490525186	0	11.7618849493911	25.2718888173798	6.54475640591258	0	18.9080103143136	75.4091815345805	0	11.163877938384	0	92.67	11.118533790104	9.58907436814364	0	6.54475640591258	22.1381771980397	23.4245129960534	16.3289845971825	0	60.6636706846161	27.1924613665386	0	1.41404667422525	1.51543359473419	37.0381212122514	3.80343713256908	1.19539035392751	1.31152932797188	19.0874033125264	0.968209041906733	2.33309601655426	0	0.181818181818182	30	2	7	0	0	0	2	2	4	7	2	8	7	0	0	0	4	3.7738	120.7024	4.54515513999149
CHEMBL4161488	CCCSc1nc(Oc2ccccc2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	12.6932167616434	-0.741755506214831	12.6932167616434	0.211772906693542	0.277690556129628	420.494	400.334	420.1256115	152	0	0.317703480949935	-0.436925136141878	0.436925136141878	0.317703480949935	1	1.7	2.4	32.1665548697515	10.1973404943664	2.17338620847454	-2.13034318234026	2.27651611132446	-2.3681778231205	7.98667396692697	0.460040625983346	1.91448812291795	1270.79860232747	20.9240744840645	16.3694569838112	17.185953564739	14.6521983431904	9.59919179009692	10.5847903497504	6.60453697766809	7.66660877439687	4.3463307933456	5.39947630462361	2.94494999827951	3.63012749580899	-3.39	8519596.24529743	19.906147451486	8.95854282862905	4.28072449799468	176.335287386288	9.72084147474726	11.2662125509002	10.8036137025884	5.87998833643537	0	11.118533790104	14.156174015935	4.98397852094721	4.98397852094721	0	67.2165586967746	24.1170072515462	5.75285360674679	6.54475640591258	4.73686295380005	22.9257628877751	0	19.519035210633	0	25.0457517103499	5.75285360674679	86.9347303345608	0	11.6295001697193	15.8553967439041	0	11.6295001697193	11.7618849493911	25.2718888173798	6.54475640591258	0	18.9080103143136	75.4091815345805	0	11.163877938384	0	89.87	11.118533790104	9.58907436814364	0	12.4247447423479	22.0698262534886	17.7371267213698	16.3289845971825	12.1327341369232	48.5309365476929	21.8756727625322	4.73686295380005	7.33643967309146	1.47543359473419	36.7763241600972	0.489390537079029	0.1089637847155	1.60838106725192	18.6342397322795	0.947800878641427	2.28969323877648	0	0.181818181818182	30	1	7	0	0	0	2	2	4	7	1	8	7	0	0	0	4	3.8225	117.4937	4.51941821317083
CHEMBL3121344	CCCSc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	12.8840031336609	-0.114359699126564	12.8840031336609	0.102350691819938	0.582122422469811	322.389	308.277	322.077598688	114	0	0.196192391821649	-0.332276461559088	0.332276461559088	0.196192391821649	1	1.73913043478261	2.47826086956522	32.1665543794569	9.83325319383195	2.31243335926379	-2.16860028409136	2.32306555675242	-2.20628461759112	7.98676035549634	0.097998054101498	1.93230785569879	958.810031532543	15.9743270157587	12.5502736444024	13.3667702253301	11.2027086004072	7.5434018186897	8.52900037834319	5.47649862723351	6.56012038335917	3.96818525609026	5.04734386949054	2.90669380134171	3.64129586493683	-2.4	335946.883135633	14.2087331226659	5.35034717838657	2.11325462241034	136.864003903164	4.98397852094721	0	16.7229263745506	0	0	0	9.58907436814364	4.98397852094721	0	0	42.9510904229282	18.5535557598492	22.4432080818378	16.5968529269295	9.58907436814364	34.3617762773535	0	9.96795704189442	0	18.5009953044373	5.75285360674679	58.6520083775576	0	0	0	0	0	11.7618849493911	27.2873005413711	0	0	45.1874391575483	41.5546388925904	0	11.0334014352325	0	62.82	0	9.58907436814364	0	11.5664898927299	27.7705066844042	22.8468124291098	0	48.1600873601608	0	16.891694241585	0	0	1.62156244750987	33.3051051466271	0.786442218862854	3.23156325351536	0.739363795092061	10.4952732321757	1.04624094892268	2.10778229062771	0	0.166666666666667	23	1	4	1	0	1	2	1	3	4	1	5	3	0	0	0	4	3.8404	90.4157	4.94692155651658
CHEMBL4129010	CCC[C@@H]1C[C@H](O)[C@@H](O)/C=C/C=C\C(=O)O1	11.2872387566138	-0.915918367346939	11.2872387566138	0.262824074074074	0.687506207547924	226.272	208.128	226.120509056	90	0	0.330517231626316	-0.459113117781717	0.459113117781717	0.330517231626316	1.4375	2.1875	2.875	16.5432494648671	10.0235750805876	2.2137687098102	-2.21868170144353	2.13864159158905	-2.30692233535222	5.81945953102651	-0.145040503114424	2.73178953959696	282.743347708745	11.9662553262509	9.37369599981467	9.37369599981467	7.6302289553358	5.54754178419332	5.54754178419332	3.88522965416178	3.88522965416178	2.44378713157069	2.44378713157069	1.59956071451131	1.59956071451131	-1.13	3304.580844456	12.9372494956288	6.45193159960671	4.16327488555456	95.2321119022372	14.9499177434815	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	31.5726191431183	6.42082162292601	12.4968417297599	12.2079327754966	19.7444549275533	5.96930528795185	0	0	0	44.4981012317136	0	24.3040804273355	0	0	0	0	0	0	34.4942592408782	9.53140013787187	0	26.1862020684686	24.3040804273355	0	0	0	66.76	18.1772380634485	15.0075919737532	0	12.5247880106743	6.42082162292601	6.42082162292601	24.3040804273355	0	6.92373719969062	0	4.73686295380005	5.15527777777778	0	11.2872387566138	19.2064394368859	0	-0.410472411186697	0	5.45075113378685	1.97743197278912	0	0.583333333333333	16	2	4	0	1	1	0	0	0	4	2	4	2	0	0	0	1	0.9362	59.6986	4.74472749489669
CHEMBL4128857	CCC[C@@H]1C[C@H](O)[C@@H](OC)/C=C/C=C\C(=O)O1	11.3880296516755	-0.660092592592593	11.3880296516755	0.253425925925926	0.76107452035556	240.299	220.139	240.13615912	96	0	0.330517231635566	-0.459113116365275	0.459113116365275	0.330517231635566	1.52941176470588	2.29411764705882	2.94117647058824	16.5441209355166	10.0213935429797	2.22739654419508	-2.23821937847352	2.15348264062714	-2.31980361334008	5.81947982359062	-0.14521206232289	2.77738627120451	295.794587701933	12.6733621074374	10.3347306947786	10.3347306947786	8.16823375779658	5.93329344530554	5.93329344530554	4.09495504453323	4.09495504453323	2.69346096690039	2.69346096690039	1.82557925672629	1.82557925672629	-1.13	5635.23409266034	13.9330119722747	7.2454965909514	4.70907636344587	101.916365493945	14.5802533024408	12.2079327754966	0	0	0	5.96930528795185	0	4.79453718407182	0	0	31.5726191431183	6.42082162292601	19.6066392710374	6.1039663877483	19.3747904865126	5.96930528795185	0	0	0	44.4981012317136	7.10979754127753	24.3040804273355	0	0	0	0	0	0	36.497529387315	14.2682630916719	0	26.1862020684686	24.3040804273355	0	0	0	55.76	6.1039663877483	9.90106457891253	0	18.1772380634485	6.42082162292601	12.841643245852	6.07602010683388	25.3378578617792	6.92373719969062	0	9.4737259076001	10.4327787226002	0	11.3880296516755	9.98244047619048	0	-0.364660336356765	0	7.16144014550264	2.01649447278912	1.55014353426556	0.615384615384615	17	1	4	0	1	1	0	0	0	4	1	4	3	0	0	0	1	1.5903	64.4888	4.65757731917779
CHEMBL550869	CCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)nc(C)n1)c1cccnc1	11.8866052336162	-0.277514322059152	11.8866052336162	0.105592728525837	0.440455583251103	434.544	404.304	434.2430242	168	0	0.318834108956601	-0.494554238247432	0.494554238247432	0.318834108956601	1.15625	2	2.6875	16.4664894042633	10.0411119760013	2.14367669062622	-2.19427575251674	2.31358683905037	-2.27865065117164	5.91089861634837	0.252201264648462	1.8821210753134	1041.91435865408	22.9240744840645	18.9756101336939	18.9756101336939	15.5327384007523	10.7900881408003	10.7900881408003	7.35711292351482	7.35711292351482	4.90702081068681	4.90702081068681	3.44184038501944	3.44184038501944	-3.68	14693785.2439186	22.9930320730154	11.0849015218037	5.935167857981	188.413668384409	20.687228765819	17.3917791091189	0	0	0	6.03111451233807	4.98397852094721	14.7624942259662	0	0	25.4772929595399	44.0308487193891	30.5682621092973	24.5329526399575	9.53140013787187	17.5363635648567	0	20.268724166848	0	39.6546956740719	24.2881311552028	60.1797455436927	0	17.0068913198294	20.687228765819	16.2997862365904	5.74951183328391	0	34.6376040223698	0	6.92373719969062	44.1188144640782	48.7918895539958	0	11.2573794865455	0	101.06	0	4.79453718407182	0	12.072955341486	23.80605901188	35.4803370019295	0	13.3066411128906	50.3761533133024	43.8924056430129	4.73686295380005	5.49285948709508	0	25.3316181669306	9.04528418338704	3.34268105501601	1.96478619598028	11.3407105064848	5.64250177158943	6.43333670957038	1.57288859061305	0.333333333333333	32	3	8	0	0	0	1	2	3	6	3	8	9	0	0	0	3	4.95032	126.9611	7.09691001300806
CHEMBL556641	CCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)ncn1)c1cccnc1	11.8419495862333	-0.278296215063267	11.8419495862333	0.110777913711022	0.466086795954173	420.517	392.293	420.227374136	162	0	0.318834108956601	-0.494554238254286	0.494554238254286	0.318834108956601	1.16129032258065	2.03225806451613	2.74193548387097	16.4664878440155	10.0416918531543	2.13430999492815	-2.18871290466419	2.30927598316744	-2.27863639892429	5.91079105003472	0.252201597440446	1.82454366111452	996.366686213413	22.0538309960614	18.0529604028835	18.0529604028835	15.1388915506349	10.3592723247947	10.3592723247947	6.95996147384997	6.95996147384997	4.73615186639975	4.73615186639975	3.24643641343003	3.24643641343003	-3.68	10588633.5084487	22.0152961999966	10.9140582993287	5.91071107333808	182.048726270012	20.687228765819	17.8946946858835	0	0	0	6.03111451233807	4.98397852094721	14.7624942259662	0	0	25.4772929595399	37.1071115196985	30.5682621092973	24.5329526399575	9.53140013787187	17.5363635648567	0	20.268724166848	0	32.7309584743812	24.2881311552028	60.6826611204574	0	17.0068913198294	20.687228765819	16.2997862365904	5.74951183328391	0	34.6376040223698	0	0	38.2944099660782	55.1192096287604	0	11.2573794865455	0	101.06	0	4.79453718407182	0	12.072955341486	17.98165451388	35.4803370019295	6.32732007476454	19.3730081813522	37.3860490451501	43.8924056430129	4.73686295380005	5.46261926600664	0	24.8805196183131	8.98560411247591	3.31492642538638	1.28415642870504	11.2763434849848	7.17247442249552	4.55567598435284	1.56768025727972	0.304347826086956	31	3	8	0	0	0	1	2	3	6	3	8	9	0	0	0	3	4.6419	122.2241	7
CHEMBL564137	CCC[C@H](Nc1cc(C)nc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1	11.8825240174138	-0.283139322059152	11.8825240174138	0.105592728525836	0.440455583251103	434.544	404.304	434.2430242	168	0	0.318834109000712	-0.494553200319879	0.494553200319879	0.318834109000712	1.15625	2	2.6875	16.4664922344746	10.0437914680907	2.1457300936	-2.1941065732052	2.30522012618923	-2.27869065655151	5.90999168227857	0.252201376951939	1.8821210753134	1041.91435865408	22.9240744840645	18.9756101336939	18.9756101336939	15.5327384007523	10.7900881408003	10.7900881408003	7.38964709193724	7.38964709193724	4.88572067310493	4.88572067310493	3.40367892675436	3.40367892675436	-3.68	14693785.2439186	22.9930320730154	11.0849015218037	5.935167857981	188.413668384409	20.687228765819	11.5673746111189	5.82440449799993	0	0	6.03111451233807	4.98397852094721	14.7624942259662	0	0	19.4109258910782	50.0972157878507	36.2621901041458	18.8390246451091	9.53140013787187	17.5363635648567	0	20.268724166848	0	39.6546956740719	24.2881311552028	60.0492690405413	0	17.1373678229808	20.687228765819	16.2997862365904	5.74951183328391	0	34.6376040223698	0	6.92373719969062	43.9883379609267	48.7918895539958	0	11.3878559896969	0	101.06	0	4.79453718407182	0	12.072955341486	23.80605901188	35.4803370019295	0	19.3730081813522	44.3097862448408	38.9084271220656	9.72084147474726	5.4807067093173	0	25.4887668054563	9.03314048293166	3.3410210715144	1.86359045385831	11.2530683035599	5.64250177158943	6.49904496207933	1.56482610636009	0.333333333333333	32	3	8	0	0	0	1	2	3	6	3	8	9	0	0	0	3	4.95032	126.9611	6.69897000433602
CHEMBL562472	CCC[C@H](Nc1ccnc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1	11.8378683700308	-0.283921215063267	11.8378683700308	0.110777913711022	0.466086795954173	420.517	392.293	420.227374136	162	0	0.318834109000712	-0.494553200325302	0.494553200325302	0.318834109000712	1.16129032258065	2.03225806451613	2.74193548387097	16.4664908018014	10.044817623689	2.13623545951721	-2.18880102832924	2.30033000392717	-2.27867605298039	5.90988812836421	0.25220166706828	1.82454366111452	996.366686213413	22.0538309960614	18.0529604028835	18.0529604028835	15.1388915506349	10.369338431536	10.369338431536	6.9369620585867	6.9369620585867	4.68708493697503	4.68708493697503	3.21026136064397	3.21026136064397	-3.68	10588633.5084487	22.0152961999966	10.9140582993287	5.91071107333808	182.048726270012	20.687228765819	11.5673746111189	5.82440449799993	0	0	6.03111451233807	4.98397852094721	14.7624942259662	0	0	19.4109258910782	49.2398456566217	30.6987386124488	18.8390246451091	9.53140013787187	17.5363635648567	0	20.268724166848	0	32.7309584743812	24.2881311552028	60.5521846173059	0	17.1373678229808	20.687228765819	16.2997862365904	5.74951183328391	0	34.6376040223698	0	0	38.2944099660782	54.9887331256089	0	11.3878559896969	0	101.06	0	4.79453718407182	0	12.072955341486	23.80605901188	29.786409007081	0	25.5698517529653	37.3860490451501	43.8924056430129	4.73686295380005	5.45046648822887	0	25.1712793679499	8.97346041202052	2.48000062018776	1.82872650828008	11.1262012820599	7.35997442249552	4.55027312575067	1.55961777302676	0.304347826086956	31	3	8	0	0	0	1	2	3	6	3	8	9	0	0	0	3	4.6419	122.2241	6.82390874094432
CHEMBL559027	CCC[C@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccccc1	9.76713508921426	0.102385372139126	9.76713508921426	0.102385372139126	0.640495275799969	349.434	326.25	349.179026976	134	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.11538461538462	1.92307692307692	2.65384615384615	16.4740240740706	10.0244757255181	2.12198763642735	-2.19091658831723	2.30895181886623	-2.11619262379268	5.63938224200578	0.373447892403002	1.86480131367511	852.884855961237	18.3551603833121	15.0149556004227	15.0149556004227	12.7070398980568	8.71836369270526	8.71836369270526	6.0724644996718	6.0724644996718	4.2114377321848	4.2114377321848	2.88625470913357	2.88625470913357	-3.08	1010210.92832083	17.7337114206875	8.33781439124244	4.1139674688315	153.267239230812	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	43.6763941649247	30.1833743200078	5.563451491697	31.2392535085001	9.84339034864076	5.81786277783503	0	9.96795704189442	0	25.8072212746906	12.4265861452839	66.488075182616	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	0	22.1842819780127	0	0	31.3706727663876	60.924623690919	0	11.2573794865455	0	67.27	0	5.10652739484071	0	11.7913526624319	5.74951183328391	29.9168855102325	12.6732490329745	30.592788348611	18.1991012053848	34.3412169825146	4.73686295380005	5.17788783176628	0	9.00230032753842	13.2592418069013	2.7842763959859	1.23447075605802	15.6816823436022	5.49889309547408	2.16908954125182	1.5254912347553	0.238095238095238	26	2	5	0	0	0	2	1	3	5	2	5	7	0	0	0	3	4.8111	103.3985	6.79588001734408
CHEMBL552212	CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1	11.8753454131897	-0.283342702666573	11.8753454131897	0.104944580377689	0.440455583251103	434.544	404.304	434.2430242	168	0	0.318834109000712	-0.49455320032528	0.49455320032528	0.318834109000712	1.1875	2.03125	2.71875	16.4664920916343	10.0406469633475	2.1529110483556	-2.20228433930185	2.30815129094206	-2.27868806377968	5.91000935452753	0.252201404472928	1.88012736141916	1041.91435865408	22.9240744840645	18.9756101336939	18.9756101336939	15.5495751531579	10.7860050982027	10.7860050982027	7.39670272688985	7.39670272688985	4.99205302791544	4.99205302791544	3.34586398843471	3.34586398843471	-3.68	15515675.047118	22.9930320730154	11.0849015218037	5.71865326511091	188.413668384409	20.687228765819	11.5673746111189	5.82440449799993	0	0	6.03111451233807	4.98397852094721	14.7624942259662	0	0	19.4109258910782	50.0972157878507	36.2621901041458	18.8390246451091	9.53140013787187	17.5363635648567	0	20.268724166848	0	39.6546956740719	24.2881311552028	60.0492690405413	0	17.1373678229808	20.687228765819	16.2997862365904	5.74951183328391	0	34.6376040223698	0	6.92373719969062	43.8578614577752	48.9223660571473	0	11.3878559896969	0	101.06	0	4.79453718407182	0	12.072955341486	23.80605901188	35.349860498778	0	19.3730081813522	44.4402627479922	38.9084271220656	9.72084147474726	5.47419334008072	0	25.4302582062713	9.05708971855387	3.44778990606052	1.88411719233148	9.31037500821549	7.4562749704925	6.54283532529659	1.56373299936421	0.333333333333333	32	3	8	0	0	0	1	2	3	6	3	8	9	0	0	0	3	4.95032	126.9611	7.22184874961636
CHEMBL4129811	CCC[C@H]1OC(=O)/C=C\C=C\[C@H](O)[C@@H](O)[C@@H]1[C@H](C)COC(=O)c1ccc(O)cc1	12.2503095169554	-1.20419034101754	12.2503095169554	0.036235355253212	0.623888661107298	404.459	376.235	404.183503236	158	0	0.337632042454593	-0.507966178785433	0.507966178785433	0.337632042454593	1.20689655172414	1.89655172413793	2.55172413793103	16.5471676274579	9.80095503345958	2.38039484179042	-2.3568325942399	2.28937147299756	-2.45461308166391	5.89032446891534	-0.153911207341859	2.16095038914897	738.03260384336	21.3885405781317	16.6015077913801	16.6015077913801	13.8286062580935	9.70854119077366	9.70854119077366	7.1891853486412	7.1891853486412	4.90338661428751	4.90338661428751	3.37862105643389	3.37862105643389	-2.64	2044863.61365713	22.6470541363155	10.781770469854	6.43884649600493	169.818275647634	24.7933080921222	11.8534782210322	0	0	0	11.9386105759037	0	9.58907436814364	0	0	38.4963563428089	36.6041959429338	11.9939261529953	24.3782662317065	34.3823824602659	11.9386105759037	0	0	11.8358120923228	45.0010168084782	6.60688196451292	54.133000192879	0	5.74951183328391	0	0	5.74951183328391	0	52.1769738881836	14.2682630916719	11.8358120923228	37.0471063210021	48.569548701182	0	0	0	113.29	42.0863218314714	24.9086565526658	0	17.9198452894938	12.841643245852	0	48.569548701182	6.92373719969062	6.92373719969062	0	9.4737259076001	10.8874710540782	0	24.2785218154258	30.3695707440068	0.283466361980973	-2.1037067665808	5.6690651724418	3.78642233758562	3.66252261439494	0	0.454545454545454	29	3	7	0	1	1	1	0	1	7	3	7	6	0	0	0	2	2.361	106.1249	4.85387196432176
CHEMBL458326	CCCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13.6511920564992	-0.963495692588487	13.6511920564992	0.032746312329646	0.133783825339815	532.677	492.357	532.282489	208	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	1	1.66666666666667	2.25641025641026	16.6649129052906	9.475770610792	2.52315531040814	-2.56944087913659	2.61696751407276	-2.48356988259913	6.07814487183528	-0.018965114838385	1.47533909738399	1176.16096792699	27.4072021471899	23.1174826019572	23.1174826019572	18.9021471093911	14.3312343659714	14.3312343659714	11.741381499414	11.741381499414	8.91414454414996	8.91414454414996	7.60666823419519	7.60666823419519	-2.96	617218422.846164	27.6010014361263	12.0528122861156	6.12280335688177	230.903098875922	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	31.5533130663737	109.582851332437	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	63.7053006524955	27.1165037764032	70.2914799760885	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	17.7537181384842	89.2758203868013	42.4742225176035	0	6.07602010683388	0	82.06	5.96930528795185	9.58907436814364	0	23.5546292135585	13.2137639290258	53.0352276927111	44.0883812292531	43.5273060287917	0	19.0564713366138	19.3171162562409	17.0740345908155	0	24.8180771600019	9.15655171954342	3.99960519831879	2.17337287974344	10.7993702576832	12.6358565855133	3.27204258675233	1.65442235496141	0.515151515151515	39	1	6	4	0	4	2	0	2	5	1	6	13	4	0	4	6	6.70050000000001	150.3758	5.87942606879415
CHEMBL4467710	CCCn1cc(CNCCc2ccc(-c3ccccc3)cc2)c2cc(CNc3ccc(F)cc3)ccc21	13.2019368074544	-0.217060878137992	13.2019368074544	0.217060878137992	0.184586784273123	491.654	457.382	491.273676308	188	0	0.122859075898644	-0.380963662274808	0.380963662274808	0.122859075898644	0.756756756756757	1.48648648648649	2.24324324324324	19.1421463604515	10.0285594540862	2.09427056487819	-2.08591783485449	2.24448692034708	-2.16120765042255	5.84502894062475	0.627753455459869	1.21640157942792	1420.96973796119	25.4511722215599	21.3827733318521	21.3827733318521	18.1910044834506	13.145569833687	13.145569833687	9.54940550713248	9.54940550713248	6.80034885224572	6.80034885224572	4.81689103317341	4.81689103317341	-3.89	428532492.31826	24.7889358270593	11.8967563146475	6.27538038674559	218.523336747952	15.200676855804	5.8172208410459	0	0	0	0	0	4.39041504767482	0	0	67.5874078843067	83.6018595210193	42.4214239961154	0	4.39041504767482	16.5903112067646	0	9.88388825179769	0	39.3996496632804	11.8615450099189	125.766291983136	0	11.126902983394	10.6335772080127	10.0778013223584	0	0	11.1118560537039	26.0550908406637	5.8172208410459	30.0349132977076	103.258716666999	0	22.029827915475	0	28.99	0	4.39041504767482	0	5.8172208410459	6.54475640591258	38.1632987382733	50.8529165274893	12.1327341369232	0	101.117662448647	0	15.5688353382166	0	0	8.35989870630556	8.58810350522811	-0.217060878137992	32.6121889195104	4.39485278985558	5.69318161902177	0	0.212121212121212	37	2	3	0	0	0	4	1	5	3	2	4	11	0	0	0	5	7.80180000000001	153.2444	5.26680273489343
CHEMBL3944004	CCCn1ccc2c3c(ccc21)C(c1cc(OC)c(OC)c(OC)c1)=CCCC3	5.59433565123944	0.625268066628512	5.59433565123944	0.625268066628512	0.52867099764173	391.511	362.279	391.214743788	152	0	0.202799033645344	-0.492692014476148	0.492692014476148	0.202799033645344	0.96551724137931	1.72413793103448	2.37931034482759	16.5299529898337	9.91179894289147	2.20307847312858	-2.1735914772676	2.42775860205131	-1.99581288355199	5.92917019833628	0.324014881333686	1.88816268081934	1036.35598267968	20.3801044096945	17.7489442571517	17.7489442571517	14.2105698579069	10.3301269662702	10.3301269662702	7.45765244281701	7.45765244281701	5.77441227079409	5.77441227079409	4.43625664234355	4.43625664234355	-2.88	5534669.54759962	19.4370208911967	8.23753963036015	3.37024376687694	172.248858526076	18.7776885091915	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	19.0661243749861	72.2122137707107	23.6445249096067	21.3293926238326	14.2105888614001	16.4760294621503	0	4.56709964779136	0	39.1517800973072	21.3293926238326	59.295053495846	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	25.896492271624	12.9655780288386	0	42.8765565435596	42.604699020755	0	16.4760294621503	0	32.62	0	0	0	0	17.2485354998517	37.7914943893136	27.6029324455443	21.3293926238326	0	54.095535868237	14.2105888614001	19.0589844527787	0	0	1.3714737654321	6.40463303389665	1.99327494517832	10.9271551135886	9.00503863128291	3.27622377037771	4.96321628746496	0.36	29	0	4	1	0	1	2	1	3	4	0	4	6	0	0	0	4	5.84510000000001	118.344	6.16115090926274
CHEMBL2336677	CCN(C)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	12.944721749811	-0.120512854833291	12.944721749811	0.107475697068951	0.630425741354423	319.364	302.228	319.132076784	120	0	0.196191990099419	-0.340258864784956	0.340258864784956	0.196191990099419	1	1.70833333333333	2.41666666666667	16.1442745929911	9.83322266434496	2.31272103456023	-2.16955882821905	2.3119828950735	-2.20767382050509	6.31092959876411	0.097998425565324	1.90867524858353	987.440625715982	16.8445705037617	13.5892389494385	13.5892389494385	11.5965554505246	7.98382505698986	7.98382505698986	6.09998230628464	6.09998230628464	4.55557070381574	4.55557070381574	3.15530966215012	3.15530966215012	-2.79	488474.021378117	14.7803159109137	5.38643846986254	2.08983386349746	138.865669662398	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	31.1892054735371	25.725162525513	16.690354475091	23.1416093328421	9.58907436814364	22.5998913279624	0	14.8678667727449	0	13.4684936056032	13.5924283885898	64.4764128755576	0	0	0	0	0	0	40.0267850540645	6.54475640591258	0	44.5910220326222	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	39.8319638079331	12.3691609039125	0	36.3982024107697	7.04767198267719	21.7916039724355	0	0	0	35.6039302337607	0	3.19177712455761	0.565398111405056	10.4902399026772	0	3.64113688593487	2.00751774166457	0.210526315789474	24	1	5	1	0	1	2	1	3	4	1	5	3	0	0	0	4	2.79	91.4087	5.1249387366083
CHEMBL4088280	CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13.2233333891854	0.002150474962229	13.2233333891854	0.002150474962229	0.68614380180021	375.553	338.257	375.277344044	152	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	1	1.7037037037037	2.40740740740741	16.5458936826226	9.47364214403294	2.61733088220675	-2.59048640610683	2.65677187982648	-2.56688005511151	5.79795501040073	-0.192114173195452	1.57048564529291	614.744718250638	19.396976746569	17.6297776247052	17.6297776247052	12.8465376582901	11.3302945519879	11.3302945519879	10.1234688236829	10.1234688236829	9.29661349193724	9.29661349193724	7.71146753406544	7.71146753406544	-1.06	1508082.58930848	19.2648581890707	6.77271435987468	2.76147247106901	163.941076030236	9.63677268465053	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	13.8474743993812	81.9619343677443	30.8432309503093	0	14.3259373219437	11.8764850173034	0	4.89990973085048	34.5016051234391	85.1654881699189	13.0895128118252	0	0	0	0	0	0	0	35.9698739477273	14.3259373219437	34.5016051234391	79.0615217821706	0	0	0	0	46.61	0	9.58907436814364	0	28.8211586606551	30.0817194907617	38.7727993035292	19.262464868778	0	4.89990973085048	27.6949487987625	4.73686295380005	5.79893091960282	0	27.0963194553434	0	0.313992779982364	2.63197280562646	0	8.51398137585051	10.6448026635944	0	0.91304347826087	27	0	4	3	1	4	0	0	0	3	0	4	3	3	1	4	4	4.4192	104.918	4.16653413982931
CHEMBL589556	CCN(CC)C(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1	12.5249121983249	-0.186070341461756	12.5249121983249	0.007150860762388	0.521014678116961	367.445	342.245	367.17835828	142	0	0.253330326836051	-0.496738587885134	0.496738587885134	0.253330326836051	0.962962962962963	1.62962962962963	2.18518518518519	16.4711301689583	10.0625046027242	2.12541530662329	-2.18017719326173	2.245453089861	-2.29847107648182	6.08536502703447	0.077249561413216	2.16217844897867	820.706463833618	19.8111903089421	16.1905727424351	16.1905727424351	13.0319370629529	8.87335373329367	8.87335373329367	5.86324925444432	5.86324925444432	4.30755084586983	4.30755084586983	2.69851414844582	2.69851414844582	-3.08	1066599.67364744	20.2345861298692	9.57158864364543	4.97116843717019	159.758283766648	14.3736356384506	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	18.2087542437571	55.8187813402202	18.6529643035221	19.7830465742521	19.0628002757437	17.7664447825503	0	4.89990973085048	0	13.8474743993812	27.3091078943802	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	43.8994423009472	0	0	40.1269032426159	48.5405895860652	0	6.07602010683388	0	55.84	0	9.58907436814364	0	11.6904246757164	35.7154394617869	5.563451491697	13.1858176481114	48.4175627212699	25.9802085363045	0	9.4737259076001	10.424105651039	0	26.6205405869352	0	1.90220622899961	0.902038921394012	12.2880372702771	3.19982867220962	5.25958079978414	3.07032853602791	0.272727272727273	27	0	5	0	0	0	2	0	2	4	0	5	8	0	0	0	2	4.0819	106.604	5.42136079003193
CHEMBL1770269	CCN(CC)C(=S)SCC1=CCOC1=O	11.135029446964	-0.203845427059713	11.135029446964	0.203845427059713	0.556678412390022	245.369	230.249	245.05442072	84	0	0.334486680264828	-0.45805598955144	0.45805598955144	0.334486680264828	1.6	2.26666666666667	2.73333333333333	32.1811252583562	10.316396355607	2.17334459777134	-2.20100407321698	2.16723616372298	-2.26599609251848	8.22559792139927	-0.135326327373431	2.36291554107625	285.146975702653	11.2591485450643	8.98598415129123	10.6189773131467	7.18507051020219	4.96459955792605	6.3584464080434	3.05469701515094	4.66386232267734	2.17913579225315	3.75137933867357	1.22440990515013	2.61483823068936	-0.55	2858.5212973518	12.5192041522491	6.12446625685769	3.49865055232861	99.8450871440097	9.63677268465053	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	19.9234945062151	24.4154709486412	0	9.53140013787187	34.2695977659486	0	4.89990973085048	0	13.8474743993812	25.4492483830849	11.6491246369032	0	0	0	0	0	23.9797583924378	40.6389974874462	9.53140013787187	0	13.8474743993812	11.6491246369032	0	0	0	29.54	0	4.79453718407182	0	5.96930528795185	12.3597355712597	22.9831514274534	11.7618849493911	0	6.07602010683388	18.7473841302317	16.9547363968467	5.65693310657596	6.7795455404384	13.2330897266314	0	0.731024187452759	0.415367535903251	0	1.81962112622827	6.36441877676997	0	0.6	15	0	3	0	1	1	0	0	0	4	0	5	4	0	0	0	1	1.8295	67.019	4.24374435124577
CHEMBL4168927	CCN(CC)C/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1OC	12.6114243709166	-0.193033569781856	12.6114243709166	0.193033569781856	0.512795381233228	445.567	414.319	445.247775232	172	0	0.247689197729757	-0.494495660724001	0.494495660724001	0.247689197729757	1.21212121212121	2.03030303030303	2.81818181818182	16.4664773449156	10.0109443275644	2.21636856177911	-2.3069843708939	2.38012864447312	-2.25191523912014	6.0342198454147	-0.111484866470044	1.66516886319943	1156.62745243521	23.2085315344407	19.5441440727535	19.5441440727535	16.1388915506349	11.5223071344166	11.5223071344166	8.02828996470064	8.02828996470064	6.08660258863687	6.08660258863687	4.27058701336687	4.27058701336687	-3.45	36391028.4027981	22.733574366271	10.4441369118265	4.98315107144117	194.6379258598	19.8534710195073	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	43.6273416862974	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	26.6891176452333	43.5055214997846	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	54.0638696670242	11.2153588069978	0	25.8317475140042	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	11.4368981079675	55.7414565794184	11.2508377663806	19.513137722876	18.2087542437571	63.1975077808294	4.73686295380005	5.55236736806497	0	26.1830845448025	3.84194503289787	3.86036295993502	1.20887823339212	12.2026864790166	7.15979097145093	7.73094546166901	1.59327228210435	0.346153846153846	33	1	7	0	1	1	2	1	3	6	1	7	8	0	0	0	4	4.5592	133.4167	5.16178077809237
CHEMBL4177189	CCN(CC)C/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.9080159242046	-0.193753996841569	12.9080159242046	0.054083498438658	0.425191564813424	501.631	466.351	501.27398998	194	0	0.247689201244596	-0.485667738542631	0.485667738542631	0.247689201244596	1.24324324324324	2.10810810810811	2.91891891891892	16.5455722665077	10.0108193891601	2.23696611018651	-2.30780384525253	2.38746279366748	-2.25296714095516	6.03452018145166	-0.111492554930049	1.49592659315738	1267.63184984375	25.6143089283765	21.6510629759666	21.6510629759666	18.15652964084	13.2436079544656	13.2436079544656	9.42761550931996	9.42761550931996	7.04823061439701	7.04823061439701	4.98460535685529	4.98460535685529	-3.49	426865774.24378	25.1717980339873	11.7065719654527	5.7557984052761	217.840466278968	24.5903339733074	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	43.6273416862974	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	39.2139056559076	49.6094878875329	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	66.2718024425209	15.9522217607979	0	32.2525691369303	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	24.6506620369933	62.1622782023444	11.2508377663806	12.4033401815984	18.2087542437571	58.2135292598822	14.4577044285473	11.7942445058693	0	26.6532468408197	3.92344682806037	3.86661607897674	1.23463619089611	12.3171169358022	7.95296048351911	8.92439880272312	0	0.413793103448276	37	1	8	0	2	2	2	1	3	7	1	8	9	0	1	1	5	4.7183	146.7167	5.36957212497498
CHEMBL4176502	CCN(CC)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC	12.5659698254621	-0.194700236448523	12.5659698254621	0.194700236448523	0.54004421428203	431.54	402.308	431.232125168	166	0	0.247689197729757	-0.494495660724001	0.494495660724001	0.247689197729757	1.21875	2.03125	2.8125	16.4664763472718	10.1364498237476	2.23174093417712	-2.20431756203477	2.38579612809635	-2.22583717649457	6.03473388338807	-0.111484692800668	1.64575965919521	1140.38047579229	22.5014247532541	18.8370372915669	18.8370372915669	15.6388915506349	11.0223071344166	11.0223071344166	7.67473657410737	7.67473657410737	5.8635154092068	5.8635154092068	4.07522058933923	4.07522058933923	-3.45	26499774.7465562	21.7696071438438	9.78487399244975	4.42987739304959	188.272983745404	19.8534710195073	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	37.2065200633714	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	20.2682960223073	43.5055214997846	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	54.0638696670242	11.2153588069978	0	19.4109258910782	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	11.4368981079675	55.008021231176	5.563451491697	19.513137722876	24.2751213122187	57.1311407123678	4.73686295380005	5.53236736806497	0	26.0387248122731	3.82496972425589	3.8335240993908	1.19848728689007	12.1168921196062	5.9976516234469	7.70157624870605	1.58914005069939	0.32	32	1	7	0	1	1	2	1	3	6	1	7	8	0	0	0	4	4.1691	128.7997	5.43297363384094
CHEMBL4176098	CCN(CC)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.8625613787501	-0.195420663508235	12.8625613787501	0.052706087970338	0.450215274991013	487.604	454.34	487.258339916	188	0	0.247689201244596	-0.485667738542631	0.485667738542631	0.247689201244596	1.25	2.11111111111111	2.91666666666667	16.5455702898797	10.1326015365266	2.24674522726608	-2.21438937734235	2.39243027319099	-2.2270186707594	6.03503459036246	-0.111492382193789	1.48097666175892	1251.1637718824	24.9072021471899	20.9439561947801	20.9439561947801	17.65652964084	12.7436079544656	12.7436079544656	9.07406211872668	9.07406211872668	6.82514343496695	6.82514343496695	4.78923893282765	4.78923893282765	-3.49	276782101.059866	24.2153142803857	11.054770188417	5.19573593408786	211.475524164571	24.5903339733074	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	37.2065200633714	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	32.7930840329816	49.6094878875329	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	66.2718024425209	15.9522217607979	0	25.8317475140042	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	24.6506620369933	61.428842854102	5.563451491697	12.4033401815984	24.2751213122187	57.1311407123678	9.4737259076001	11.7624101863426	0	26.5088871082903	3.9064715194184	3.83977721843252	1.22424524439405	12.2313225763918	6.79852322363676	8.89502958976015	0	0.392857142857143	36	1	8	0	2	2	2	1	3	7	1	8	9	0	1	1	5	4.3282	142.0997	5.23807216157947
CHEMBL3785595	CCN(CC)C1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)CC1	13.5643946926924	-0.424041216511871	13.5643946926924	0.036741517594692	0.466559498609726	486.616	452.344	486.263090948	188	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.02777777777778	1.72222222222222	2.44444444444444	16.3926975561813	9.9831244426629	2.35140519721999	-2.37458813765566	2.32681414790547	-2.47159584972507	6.04131734336683	-0.134222901250242	1.37569414603957	1290.62205830546	25.0703388540064	21.0986567331593	21.0986567331593	17.5672132433629	13.0113712764545	13.0113712764545	9.62949822871613	9.62949822871613	7.54728838608597	7.54728838608597	5.54727193374371	5.54727193374371	-3.29	240668870.540364	24.4064300356457	10.7639046621331	4.98921589925841	211.540509692592	9.31706066790382	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	62.3784109470741	43.6273416862974	30.9383994783639	23.8617337295282	9.21168812112517	22.5881090882292	0	14.8087319856555	5.10140752573972	45.1936209264552	32.7237820295629	82.2106971711599	0	0	5.62558631907799	0	0	0	65.1932195764885	4.79453718407182	0	50.2786830807012	74.976766331481	0	10.969244356107	0	69.36	5.62558631907799	9.58907436814364	0	11.9490205584995	35.8655754940965	49.9703445756641	0	11.0752795924161	54.5973036161545	23.6472938610822	9.51855846279307	5.55908140834496	0	31.1423541523376	7.15718939914734	2.14766013633032	-0.036741517594692	19.5571134535976	2.62137119578071	8.68530510538949	0	0.413793103448276	36	0	7	0	2	2	2	1	3	6	0	7	7	0	1	1	5	4.2769	142.05	4.58319312817705
CHEMBL3785310	CCN(CC)CC(=O)N1N=C(C)CC1c1ccccc1O	12.5096518329554	-0.199757180650038	12.5096518329554	0.024256424792139	0.905179796872864	289.379	266.195	289.179026976	114	0	0.25691609247896	-0.507591132711937	0.507591132711937	0.25691609247896	1.38095238095238	2.04761904761905	2.66666666666667	16.2557366079992	10.0102433407081	2.32241879785759	-2.25427324264951	2.34891640073292	-2.37652639283524	5.88829150668851	-0.133733817218429	2.19746884202581	538.078555816357	15.4054129150063	12.912281143158	12.912281143158	10.0620806079139	7.42742076408749	7.42742076408749	5.3137095678516	5.3137095678516	3.86700237380734	3.86700237380734	2.61225700358965	2.61225700358965	-1.88	63090.0655369559	15.507733242691	6.71637724120767	3.41721522926576	125.415874808675	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	32.0465756047661	26.0796170799774	17.6959581173937	12.5865972350605	9.90106457891253	11.6188647321222	0	9.90882225480501	5.10140752573972	33.2338740511458	19.6342692177377	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	46.2684835995056	4.79453718407182	0	38.7973255428428	29.3668757995862	0	0	0	56.14	0	9.90106457891253	0	17.6985323917834	12.9655780288386	24.3646493062929	5.00891252395453	12.1327341369232	32.9039457359951	10.0013172565902	0	0	0	14.5725656651549	15.9337764550265	1.66865457294029	0.191520586629714	6.95416863504661	0.668217592592593	8.01109649260939	0	0.5	21	1	5	0	1	1	1	0	1	4	1	5	5	0	0	0	2	2.3833	83.2078	4.58720357128346
CHEMBL3786433	CCN(CC)CC(=O)N1N=C(C)CC1c1ccccc1OC(C)=O	12.7057339695137	-0.375828808120024	12.7057339695137	0.043353647014361	0.593668747250558	331.416	306.216	331.18959166	130	0	0.307535026397852	-0.426350901438619	0.426350901438619	0.307535026397852	1.29166666666667	1.95833333333333	2.58333333333333	16.5352196195351	10.0083272438013	2.32915963490626	-2.2597304612189	2.35748751914143	-2.37759816001573	5.88971471789245	-0.13373056548151	2.26270861453206	638.151085677712	17.6898699653825	14.7815641285858	14.7815641285858	11.4559274580313	8.3161864020333	8.3161864020333	5.88636362332992	5.88636362332992	4.102945182315	4.102945182315	2.84656082912182	2.84656082912182	-2.21	239264.328971399	18.1333297245719	8.05684524632346	4.19944544558526	142.626592614823	4.73686295380005	5.74951183328391	0	0	5.90717972935151	5.96930528795185	14.4889840989941	5.00891252395453	5.10140752573972	0	32.0465756047661	26.0796170799774	24.6196953170843	12.5865972350605	14.3259373219437	17.5881700200741	0	9.90882225480501	5.10140752573972	40.1576112508365	19.6342692177377	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	47.1312614926168	9.58907436814364	0	45.7210627425335	29.3668757995862	0	0	0	62.21	0	9.58907436814364	0	17.9183258464513	18.7150898621225	24.3646493062929	11.9326497236452	6.06636706846161	38.9703128044567	10.0013172565902	4.73686295380005	5.30629243827161	0	26.1069315199424	5.95910289115646	1.70066846182918	0.067427889620801	7.08837781872008	0.641138983371126	9.29672666375499	0	0.5	24	0	6	0	1	1	1	0	1	5	0	6	6	0	0	0	2	2.603	92.8520000000001	4.2906452241656
CHEMBL3785907	CCN(CC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.1070431872754	-0.433052248677248	13.1070431872754	0.076175936423952	0.587205432748654	403.482	378.282	403.18959166	154	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.1	1.8	2.53333333333333	16.3926809702835	9.98432170394516	2.34088645178431	-2.24995332746249	2.32328894594221	-2.37630534350661	6.0412361147687	-0.133720044583541	1.72745974624528	1133.14624999127	21.087211190881	17.2456657437235	17.2456657437235	14.6008867481742	10.3042202737459	10.3042202737459	7.36235568834154	7.36235568834154	5.55585422842963	5.55585422842963	3.81188511980536	3.81188511980536	-3.25	10069353.2416937	20.0403043570369	8.6308864265928	3.91044887169342	174.961796603935	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	62.3784109470741	30.7856984404454	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	9.90882225480501	5.10140752573972	26.3101368514552	19.6342692177377	82.2106971711599	0	0	5.62558631907799	0	0	0	41.1619562046649	4.79453718407182	0	37.4370398348492	74.976766331481	0	10.969244356107	0	66.12	5.62558631907799	9.58907436814364	0	11.9490205584995	29.8237346649485	24.0391885179869	5.00891252395453	12.1327341369232	62.3784109470741	10.0013172565902	4.41715093705335	5.49315341299513	0	27.8160010922285	6.99079145727008	2.09219723691946	-0.076175936423952	18.782013777091	0.469348781179138	5.9326701787406	0	0.291666666666667	30	0	6	0	1	1	2	1	3	5	0	6	6	0	0	0	4	3.8125	117.455	5.19314197048118
CHEMBL1818653	CCN(CC)CCC(=O)N1C(c2ccc(OC)cc2OC(C)C)=NC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1	14.2093797591053	-0.382734342193668	14.2093797591053	0.006130996122729	0.233829290661203	582.572	545.276	581.221197404	212	0	0.229608829499458	-0.496623995066665	0.496623995066665	0.229608829499458	0.95	1.55	2.1	35.4967858310401	9.93092347198294	2.42538262641582	-2.30777031522974	2.45270547370059	-2.39518087473499	6.3043072293147	-0.128814475933457	1.8915650471388	1322.23725793586	28.8108258300126	23.7336454973109	25.2455033893478	19.2479524559156	13.7341083060322	14.4900372520506	10.014802662531	10.887674223475	7.08721986471387	7.59117249539284	4.99800178542272	5.24997810076221	-3.06	838727643.220115	29.9114120504743	13.5328400405211	6.79895571911013	247.059084818736	14.3736356384506	23.376484281473	0	5.90717972935151	0	0	14.686851647558	0	0	0	61.3148224536927	74.4620926053701	29.0772117247829	24.8190562498708	14.2682630916719	34.9446792955738	0	9.79981946170096	4.99240473263567	52.3034184677327	26.7440667590153	93.4656588556514	0	11.4990236665678	9.4737259076001	0	11.4990236665678	23.201879780465	54.3906521235733	4.79453718407182	0	62.8898065550754	71.7224424857134	10.0452666274827	0	0	54.37	0	4.79453718407182	0	24.0948277753957	40.3454881086463	29.7798672869161	0	7.10979754127753	85.4774218833095	18.7473841302317	37.6680104207008	11.7230846635771	12.5100197159419	23.5501243663299	1.27503501140437	2.63979404621931	1.84564170820183	20.2087439426677	0.271363889559838	10.5759737395076	1.62244113881261	0.375	40	0	6	0	1	1	3	0	3	5	0	8	11	0	0	0	4	7.59250000000001	162.932	5.47886191629596
CHEMBL4061089	CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC	13.1816421232498	-0.938470795907998	13.1816421232498	0.000100811912195	0.226984745661257	521.79	470.382	521.398127872	210	0	0.267412106633328	-0.377625461330555	0.377625461330555	0.267412106633328	0.973684210526316	1.63157894736842	2.15789473684211	16.282365710521	9.72189915901743	2.34643595133128	-2.34359379615812	2.40139270916881	-2.32876505717108	5.92592448014325	0.092856207388595	2.36801293869915	1093.17343994622	28.3467242148749	25.2077082347773	25.2077082347773	18.1818780477408	14.756087498057	14.756087498057	10.2920154779134	10.2920154779134	8.43666815404471	8.43666815404471	5.43977830535839	5.43977830535839	-2.55	185732291.104189	31.6664680557202	14.5616541577064	7.09681574044178	231.565974962203	19.8903253774889	11.2949788058321	0	0	5.90717972935151	0	4.79453718407182	0	0	0	65.5160259727783	94.9118559205278	29.7618827677674	0	9.90106457891253	5.90717972935151	0	14.7837979826482	0	105.054803398448	26.1790256236503	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	52.260792937468	11.9597468753094	18.7646058374019	113.443016161324	30.331835342308	0	0	0	57.5	5.60105081098369	9.90106457891253	0	11.3221701987483	19.3863996517646	62.2623214706708	11.2573794865455	0	19.9138414678429	92.4325580923496	0	2.19284227231603	0	15.5591098085044	13.7463777342789	4.0680282707758	6.32121267810408	10.6484935876875	4.02436957428377	21.4395660740495	0	0.606060606060606	38	2	5	0	0	0	1	1	2	4	2	5	14	0	0	0	2	6.28682000000001	159.795	5.07058107428571
CHEMBL3747341	CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC	13.1681910887698	-0.422279430132166	13.1681910887698	0.011854611009276	0.274195144264404	525.778	474.37	525.393042492	212	0	0.267412106633328	-0.485543656316834	0.485543656316834	0.267412106633328	0.973684210526316	1.63157894736842	2.15789473684211	16.4816773996754	9.72434603591138	2.34863790491902	-2.3444167167392	2.40898542840569	-2.3289363450339	5.92622227616567	-0.127878543256849	2.2912366756784	1056.38745936859	28.5098609216914	25.3698844390186	25.3698844390186	17.9812780078362	14.4616371723993	14.4616371723993	11.2157512465629	11.2157512465629	7.98084827464468	7.98084827464468	5.19656193386848	5.19656193386848	-2.6	144859468.034011	31.6167612607173	13.9761901987064	7.27976812364524	230.682641033302	19.5206609364482	18.0503217926453	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	60.5988945347576	82.0702126746758	29.6134217454672	0	14.3259373219437	11.6904246757164	0	14.7837979826482	5.41499046939678	93.535846541303	32.7859075881632	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	53.9433416425215	16.7542840593812	12.3387276690874	101.961658623466	30.331835342308	0	0	0	63.57	5.41499046939678	9.58907436814364	0	23.7122971096261	12.238684400761	62.4483818122577	5.563451491697	0	39.8276829356857	67.6015851864861	4.73686295380005	8.08634444319759	0	27.8987603773899	3.13750855035473	3.43413744909002	0.807757457344039	10.3970787044707	2.7472294737589	23.1578502110608	0	0.625	38	1	6	0	0	0	1	1	2	5	1	6	15	0	0	0	2	6.37822000000001	157.3422	5.74472749489669
CHEMBL3747730	CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC	13.1752655161738	-0.540207696726629	13.1752655161738	0.003622636431147	0.27191182386204	527.794	474.37	527.408692556	214	0	0.267412106633328	-0.490601251522218	0.490601251522218	0.267412106633328	1.05263157894737	1.71052631578947	2.23684210526316	16.4898708607209	9.72434012050859	2.34885828048662	-2.34541553723737	2.40950931536676	-2.33054667896627	5.92588971738065	0.021606550857125	2.28448610373246	1013.44249842761	28.5098609216914	25.4862000132443	25.4862000132443	17.9812780078362	14.6090819513799	14.6090819513799	11.4467271904471	11.4467271904471	8.18194187474378	8.18194187474378	5.25547100544836	5.25547100544836	-2.31	144859468.034011	31.9050716399086	14.1824063554969	7.41293040941968	231.315352685454	24.6271883312889	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	60.5988945347576	87.4852031440726	24.1984312760704	6.1039663877483	14.6379275327126	5.90717972935151	0	14.7837979826482	5.41499046939678	99.6398129290513	32.7859075881632	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	59.3705904787456	11.9597468753094	12.3387276690874	101.961658623466	30.331835342308	0	0	0	66.73	6.1039663877483	9.90106457891253	0	23.344042632658	6.54475640591258	62.4483818122577	11.2573794865455	0	32.9039457359951	74.5253223861767	4.73686295380005	8.19747927637788	0	15.5511350514114	13.5485158664321	3.73348922979822	0.79620028747887	10.5188217221553	2.24063996118865	23.747051938491	0	0.65625	38	2	6	0	0	0	1	1	2	5	2	6	15	0	0	0	2	6.17002000000001	158.342	5.60205999132796
CHEMBL4075907	CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC	13.1949064487303	-0.658390541243277	13.1949064487303	0.002591896390528	0.206043687567694	541.821	486.381	541.42434262	220	0	0.267412106633328	-0.493207274084327	0.493207274084327	0.267412106633328	0.974358974358974	1.64102564102564	2.17948717948718	16.4784211412972	9.72435354785578	2.34832031035515	-2.34485408713829	2.40944381612358	-2.32885728351039	5.92589342295731	0.01159948758909	2.25241187293064	1017.19670851788	29.0538309960614	26.0301700876143	26.0301700876143	18.6818780477408	15.352440168477	15.352440168477	10.7838099194992	10.7838099194992	8.92677753922762	8.92677753922762	5.79127949212185	5.79127949212185	-2.31	300363174.89506	32.8994420550101	15.4703005299153	7.88190886755507	237.680294799851	24.6271883312889	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	53.675157335067	94.9118559205278	30.6192528989964	12.2079327754966	14.6379275327126	5.90717972935151	0	14.7837979826482	0	111.475625021374	32.7859075881632	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	58.867674901981	11.9597468753094	6.92373719969062	114.300386292553	30.331835342308	0	0	0	66.73	5.60105081098369	9.90106457891253	0	11.3221701987483	19.5724599933515	75.2900250581097	11.2573794865455	0	19.9138414678429	80.5916894546384	4.73686295380005	8.30910194243237	0	15.574234712404	13.7493410042006	3.39865564939163	0.868392711457009	10.6415044629262	4.89073292031296	22.0680365968753	0	0.666666666666667	39	2	6	0	0	0	1	1	2	5	2	6	18	0	0	0	2	6.70422000000001	163.029	7.39794000867204
CHEMBL3394488	CCN(CC)CCCNc1cc(C)nc2c3cc4ccccc4nc3nn12	4.72649530569038	0.734251029370528	4.72649530569038	0.734251029370528	0.50565026581294	362.481	336.273	362.221894832	140	0	0.184070958956952	-0.369849157556119	0.369849157556119	0.184070958956952	1.07407407407407	1.88888888888889	2.7037037037037	15.3159242462746	10.1665057922856	2.12608355895344	-2.17644269070031	2.24243315361011	-2.25223739758076	5.98184696782365	0.302628024954766	1.67207475834701	1080.30884873534	18.8027541405049	16.2357034985703	16.2357034985703	13.1902031456512	9.71374864283561	9.71374864283561	6.87762438360294	6.87762438360294	5.04780914959288	5.04780914959288	3.52146705248819	3.52146705248819	-2.73	2240454.60425388	17.6722671060652	7.48367665523509	3.4462948728529	158.769522858408	10.2166983348568	5.81786277783503	11.2943544415355	0	0	0	0	9.96795704189442	4.51539789361562	5.09868180830104	32.0465756047661	45.1115621772776	23.6912756836874	10.9029249320811	0	33.4013663659163	0	24.4819464746616	0	27.1920332219979	31.4958142276566	42.0921304056181	0	0	5.31678860400633	5.81786277783503	0	0	50.6609720983119	0	6.92373719969062	25.9622240171557	36.3982024107697	0	27.5835035880813	0	58.35	0	0	0	0	0	71.6951416073411	0	0	29.6382362986911	42.2632739396229	15.0666388501955	1.88983796296296	0	11.8848493511526	10.3610091964492	3.52319304838508	0.971391723356009	12.3147051256519	1.09074200397433	10.6309382547346	0	0.380952380952381	27	1	6	0	0	0	1	3	4	6	1	6	7	0	0	0	4	3.88292	111.4257	4.10513034325475
CHEMBL4280296	CCN(CC)CCCn1cccc1/C=N/NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.6360275051098	-0.611723844233522	14.6360275051098	0.036514010748929	0.198751676330583	491.571	461.331	491.24450142	188	0	0.339121650956125	-0.453453113183101	0.453453113183101	0.339121650956125	1.22222222222222	2.08333333333333	2.88888888888889	19.142263102115	10.2469861130288	2.10805709064399	-2.17612873375186	2.30523631827846	-2.24946574202191	5.89951949725884	0.25230799922864	1.29320889042703	1326.83873889969	25.3298518780003	20.3697023029554	20.3697023029554	17.5672132433629	11.9406392391523	11.9406392391523	8.12731445867226	8.12731445867226	5.82518204468828	5.82518204468828	3.87308837011836	3.87308837011836	-4.18	188932626.952948	24.9291752414403	11.9847442023019	6.2762426812162	208.525294678492	24.5046394573954	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	13.8474743993812	62.4532932514334	36.889040463897	17.2947527888486	13.9218151855467	28.9665028017895	0	24.8607578176466	5.10140752573972	26.8130524282198	24.951057821744	72.5662490299649	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	51.3149507301474	6.54475640591258	5.8172208410459	25.9622240171557	66.1565077198102	0	11.0334014352325	0	99.57	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	43.6799994558896	12.1327341369232	36.8073889281463	18.3295777085363	49.126428346774	4.73686295380005	22.4440469903715	0	21.77881846505	7.32916661407044	4.2188463897127	-0.09766921432361	10.9571635237494	7.91421206533246	8.2887484993705	0	0.269230769230769	36	3	9	0	0	0	1	3	4	6	3	10	11	0	0	0	4	5.1833	139.1531	5.53017798402184
CHEMBL535	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C	13.650463200837	-0.403882065646621	13.650463200837	0.143172057403208	0.626303274312463	398.482	371.266	398.211804324	154	0	0.255944105115268	-0.358205853309144	0.358205853309144	0.255944105115268	1.24137931034483	1.96551724137931	2.6551724137931	19.1421467052332	10.0343180484684	2.25676436245676	-2.17569738609317	2.33933438478962	-2.34644237511965	6.34482430317495	-0.110330894475483	1.8335121708817	973.43215139086	21.1290275541379	17.2795028509416	17.2795028509416	13.8497743081486	9.87906491888757	9.87906491888757	7.14850127200415	7.14850127200415	5.36453933215763	5.36453933215763	3.66277878094987	3.66277878094987	-2.93	3245583.09967317	20.7952848590012	8.6110697847671	4.24412738777285	169.729666574054	20.5174654598103	5.8172208410459	0	0	11.814359458703	0	9.58907436814364	4.39041504767482	0	0	13.8474743993812	56.7755600151221	35.7282065679026	11.1365560217663	13.9794894158185	29.1508703702897	0	15.200676855804	0	27.6949487987625	31.4958142276566	52.0945325112186	0	0	10.6335772080127	10.0778013223584	0	0	47.877273334151	4.79453718407182	19.6646952404271	46.720222048241	18.1991012053848	0	11.6491246369032	0	77.23	5.8172208410459	13.9794894158185	0	11.814359458703	34.6260781889079	30.8916487042832	12.1327341369232	12.1423871752955	13.8474743993812	34.3649398591916	0	13.650463200837	0	30.4746461602119	5.70478149684159	4.20429909879447	-0.836427065822462	4.19718570424146	1.6762110260771	11.0955070454856	0	0.363636363636364	29	3	6	0	1	1	1	1	2	3	3	7	7	0	0	0	3	3.33494	113.2886	4.72886089767211
CHEMBL4105311	CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cn1CC	13.1511204238292	-0.937389696002015	13.1511204238292	0.011573789992316	0.332135349112832	507.763	458.371	507.382477808	204	0	0.267458957182485	-0.377625461330555	0.377625461330555	0.267458957182485	0.972972972972973	1.62162162162162	2.13513513513513	16.2823644724939	9.70633562325601	2.33126759528739	-2.32311512986212	2.40060176498749	-2.35037788466956	5.92744266552437	0.092822226418404	2.40770410483268	1077.18330327785	27.6396174336883	24.5006014535908	24.5006014535908	17.6650412953352	14.2460213913156	14.2460213913156	9.99042350519849	9.99042350519849	8.21622862900112	8.21622862900112	5.12736826422493	5.12736826422493	-2.55	112552226.904773	30.6724870245742	13.8389513702741	7.06139517896275	225.201032847807	19.8903253774889	11.2949788058321	0	0	5.90717972935151	0	4.79453718407182	0	0	0	65.5160259727783	81.4433623149246	36.8095547504446	0	9.90106457891253	5.90717972935151	0	14.7837979826482	0	98.6339817755221	26.1790256236503	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	52.260792937468	11.9597468753094	18.7646058374019	106.891718035247	30.4623118454595	0	0	0	57.5	5.60105081098369	9.90106457891253	0	11.3221701987483	19.3863996517646	55.8414998477448	11.126902983394	0	13.8474743993812	98.6294016639627	0	2.07458285831933	0	15.4618061324493	13.7099904482395	4.06542485070564	6.29797042010203	8.58846619422252	5.24468085170538	21.0570782442563	0	0.59375	37	2	5	0	0	0	1	1	2	4	2	5	13	0	0	0	2	5.89672000000001	155.178	5.27164621797877
CHEMBL1914686	CCN(CC)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c1=O.Cl	13.5325568072704	-0.557814835810867	13.5325568072704	0	0.583450242900377	434.899	410.707	434.152096528	160	0	0.260749203116696	-0.350578003298225	0.350578003298225	0.260749203116696	1.16666666666667	1.9	2.56666666666667	35.4530014167957	10.0546994915685	2.24298565153498	-2.17344862614562	2.32648836727179	-2.36311010205782	6.34360275425962	-0.110331365244753	3.20332875240134E-06	1031.15181103097	20.9658908473214	16.7506999702486	17.5671965511763	13.9222539532201	9.49387266664246	9.49387266664246	6.64130055183089	6.64130055183089	4.84914442654627	4.84914442654627	3.17357148642173	3.17357148642173	-2.97	3352488.25543402	23.3103173654851	10.1771151195684	5.13955049157755	179.324885257787	20.5174654598103	11.3806723327429	0	0	17.373626353755	0	14.3836115522155	4.39041504767482	0	12.40703316118	13.8474743993812	49.4973682609671	30.0342785730542	5.57310453006927	13.9794894158185	41.5579035314697	0	15.200676855804	0	13.8474743993812	31.4958142276566	63.3236912407202	0	0	16.1928441030647	10.0778013223584	0	12.40703316118	47.877273334151	4.79453718407182	5.8172208410459	35.4628425616955	35.1263725263799	0	11.6491246369032	0	94.3	17.2836674654494	18.7740265998903	0	29.4507689122978	30.0342785730542	13.0895128118252	36.4078554491419	0	13.8474743993812	20.5174654598103	0	13.5325568072704	0	41.5129881371663	5.38293621973619	0.956823850887184	-1.30122173400239	6.95816894575089	1.46236601546802	6.99538175772343	0	0.285714285714286	30	3	7	0	1	1	1	1	2	4	3	9	7	0	0	0	3	2.5001	117.3326	4.67778070526608
CHEMBL1914685	CCN(CC)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3cccnc32)[nH]c1=O.Cl	12.3194805839002	-0.505242031997984	12.3194805839002	0	0.594834978465558	417.897	393.705	417.156767308	154	0	0.260749210060152	-0.350578003298225	0.350578003298225	0.260749210060152	1.20689655172414	1.96551724137931	2.6551724137931	35.4530013545902	10.1166214459623	2.24736277642053	-2.17343289996821	2.29740579718292	-2.36311347416168	6.3373104815763	-0.110337420178713	2.99999592450583E-06	982.077117569396	20.0956473593183	16.3199490927393	17.136445673667	13.5284071031027	9.25400404718388	9.25400404718388	6.35096415722277	6.35096415722277	4.64019159167879	4.64019159167879	3.02189378652875	3.02189378652875	-2.97	2381801.0829481	22.3204926481025	9.99345682225355	5.09797367911019	174.378997835807	20.5174654598103	5.563451491697	0	0	17.373626353755	0	19.3675900731627	0	0	12.40703316118	13.8474743993812	43.4310011925055	24.9802843782867	16.9544187996013	9.58907436814364	41.5579035314697	0	20.1846553767512	0	13.8474743993812	31.4958142276566	57.7674234059773	0	0	16.1928441030647	5.68738627468356	0	12.40703316118	52.8612518550982	4.79453718407182	0	35.593319064847	35.2568490295313	0	11.6491246369032	0	107.19	11.4664466244035	14.3836115522155	0	23.8776643822285	29.1931032003623	19.6342692177377	6.06636706846161	30.4719648838318	0	39.3489183801388	0	0	0	45.7446551584667	5.48532028768844	1.48455627719104	-0.702775940148289	6.55467158249072	3.15175187361227	7.11515409403245	0	0.3	29	3	8	0	1	1	0	2	2	5	3	9	7	0	0	0	3	1.756	115.1696	4.5185573714977
CHEMBL4089250	CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC	13.1511204238292	-0.938490164104231	13.1511204238292	0.011573789992316	0.332135349112832	507.763	458.371	507.382477808	204	0	0.267456353169167	-0.377625461330555	0.377625461330555	0.267456353169167	0.972972972972973	1.62162162162162	2.13513513513513	16.2823649567517	9.72189928055403	2.34650202012837	-2.34367028307789	2.40130933929546	-2.35935856843407	5.92610178623845	0.092804908890178	2.42666319526094	1077.18330327785	27.6396174336883	24.5006014535908	24.5006014535908	17.6818780477408	14.256087498057	14.256087498057	9.9384620873201	9.9384620873201	8.21358097461464	8.21358097461464	5.2627418009018	5.2627418009018	-2.55	113982144.31057	30.6724870245742	13.8389513702741	6.85950728261394	225.201032847807	19.8903253774889	11.2949788058321	0	0	5.90717972935151	0	4.79453718407182	0	0	0	65.5160259727783	81.9462778916892	36.30663917368	0	9.90106457891253	5.90717972935151	0	14.7837979826482	0	98.6339817755221	26.1790256236503	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	52.260792937468	11.9597468753094	18.7646058374019	107.022194538398	30.331835342308	0	0	0	57.5	5.60105081098369	9.90106457891253	0	11.3221701987483	19.3863996517646	55.8414998477448	11.2573794865455	0	19.9138414678429	92.4325580923496	0	2.18591751167103	0	15.4618061324493	13.7178737050926	4.04918381403031	6.30357941408224	10.627235009332	3.07184829037434	21.0825561229683	0	0.59375	37	2	5	0	0	0	1	1	2	4	2	5	13	0	0	0	2	5.89672000000001	155.178	5.23284413391782
CHEMBL3746078	CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC	13.1376693893492	-0.422258012102616	13.1376693893492	0.023327589089397	0.33846726764074	511.751	462.359	511.377392428	206	0	0.267456353169168	-0.485543656316834	0.485543656316834	0.267456353169168	0.972972972972973	1.62162162162162	2.13513513513513	16.4816762756499	9.7243461592989	2.3486996446896	-2.34449077046823	2.40890243433774	-2.35936486872518	5.92639931866887	-0.127878394750035	2.34269391326728	1040.45304218605	27.8027541405048	24.662777657832	24.662777657832	17.4812780078362	13.9616371723993	13.9616371723993	10.8621978559696	10.8621978559696	7.75776109521461	7.75776109521461	5.01952542941189	5.01952542941189	-2.6	88852379.150326	30.622796769766	13.2712016835985	7.03871789610478	224.317698918905	19.5206609364482	18.0503217926453	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	60.5988945347576	69.1046346458372	36.1581781513797	0	14.3259373219437	11.6904246757164	0	14.7837979826482	5.41499046939678	87.115024918377	32.7859075881632	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	53.9433416425215	16.7542840593812	12.3387276690874	95.5408370005397	30.331835342308	0	0	0	63.57	5.41499046939678	9.58907436814364	0	23.7122971096261	12.238684400761	56.0275601893317	5.563451491697	0	39.8276829356857	67.6015851864861	4.73686295380005	8.07369290041817	0	27.7897025451981	3.11807260931165	3.41673127568553	0.794000964538915	10.3758201261151	1.80294890601889	22.7956973393802	0	0.612903225806452	37	1	6	0	0	0	1	1	2	5	1	6	14	0	0	0	2	5.98812000000001	152.7252	7.52287874528034
CHEMBL3747640	CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC	13.1447438167533	-0.540400394805572	13.1447438167533	0.015095614511268	0.336046523413282	513.767	462.359	513.393042492	208	0	0.267456353169168	-0.490601251522218	0.490601251522218	0.267456353169168	1.05405405405405	1.7027027027027	2.21621621621622	16.4898695593556	9.72434024403821	2.34891936665444	-2.34548640228995	2.40942518079222	-2.35946043031277	5.92606699302457	0.021606552028504	2.33529737560194	997.61254243076	27.8027541405048	24.7790932320577	24.7790932320577	17.4812780078362	14.1090819513799	14.1090819513799	11.0931737998539	11.0931737998539	7.95885469531372	7.95885469531372	5.07843450099177	5.07843450099177	-2.31	88852379.150326	30.9110121543339	13.4746591363959	7.17064886962533	224.950410571058	24.6271883312889	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	60.5988945347576	74.519625115234	30.743187681983	6.1039663877483	14.6379275327126	5.90717972935151	0	14.7837979826482	5.41499046939678	93.2189913061253	32.7859075881632	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	59.3705904787456	11.9597468753094	12.3387276690874	95.5408370005397	30.331835342308	0	0	0	66.73	6.1039663877483	9.90106457891253	0	23.344042632658	6.54475640591258	56.0275601893317	11.2573794865455	0	32.9039457359951	74.5253223861767	4.73686295380005	8.18482773359846	0	15.453581356265	13.5200118372457	3.71608305639373	0.783329812283532	10.4975631437997	1.29077896388822	23.387157429859	0	0.645161290322581	37	2	6	0	0	0	1	1	2	5	2	6	14	0	0	0	2	5.77992000000001	153.725	5.55284196865778
CHEMBL4102275	CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC	13.1643847493098	-0.658369123213727	13.1643847493098	0.008881081689593	0.252835108938368	527.794	474.37	527.408692556	214	0	0.267456353169168	-0.493207274084327	0.493207274084327	0.267456353169168	0.973684210526316	1.63157894736842	2.15789473684211	16.4784200516764	9.72435366963199	2.34838269269794	-2.34492667320748	2.40935940863433	-2.35934424517818	5.92607070610014	0.011599630247971	2.29725705358625	1001.37387403966	28.3467242148749	25.3230633064277	25.3230633064277	18.1818780477408	14.852440168477	14.852440168477	10.4302565289059	10.4302565289059	8.70369035979755	8.70369035979755	5.61424298766526	5.61424298766526	-2.31	184359353.196351	31.9050716399086	14.736462981296	7.20468319643961	231.315352685454	24.6271883312889	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	53.675157335067	81.9462778916892	37.164009304909	12.2079327754966	14.6379275327126	5.90717972935151	0	14.7837979826482	0	105.054803398448	32.7859075881632	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	58.867674901981	11.9597468753094	6.92373719969062	107.879564669627	30.331835342308	0	0	0	66.73	5.60105081098369	9.90106457891253	0	11.3221701987483	19.5724599933515	68.8692034351837	11.2573794865455	0	19.9138414678429	80.5916894546384	4.73686295380005	8.29645039965294	0	15.4771528183454	13.7215716792243	3.38124947598715	0.855522236261671	10.6202458845706	3.93637373232	21.7114337736379	0	0.65625	38	2	6	0	0	0	1	1	2	5	2	6	17	0	0	0	2	6.31412000000001	158.412	5.47495519296315
CHEMBL3394486	CCN(CC)CCNc1cc(C)nc2c3cc4ccccc4nc3nn12	4.71684523809524	0.730178623918704	4.71684523809524	0.730178623918704	0.577898381016501	348.454	324.262	348.206244768	134	0	0.184070958983587	-0.368611270185482	0.368611270185482	0.184070958983587	1.07692307692308	1.88461538461538	2.69230769230769	15.3185713018453	10.1665615481655	2.12721201437895	-2.18242990174678	2.24176979620835	-2.28594255760723	5.98184711874354	0.315569932569209	1.76702385507885	1064.15888208808	18.0956473593183	15.5285967173837	15.5285967173837	12.6902031456512	9.21374864283561	9.21374864283561	6.52407099300967	6.52407099300967	4.82472197016281	4.82472197016281	3.3444305480316	3.3444305480316	-2.73	1370334.16963523	16.7230955732026	6.87920532934442	2.96725823720087	152.404580744012	10.2166983348568	5.81786277783503	11.2943544415355	0	0	0	0	9.96795704189442	4.51539789361562	5.09868180830104	32.0465756047661	32.145984148439	30.2360320896	10.9029249320811	0	33.4013663659163	0	24.4819464746616	0	20.7712115990719	31.4958142276566	42.0921304056181	0	0	5.31678860400633	5.81786277783503	0	0	50.6609720983119	0	6.92373719969062	19.5414023942297	36.3982024107697	0	27.5835035880813	0	58.35	0	0	0	0	0	65.2743199844151	0	0	35.7046033671527	36.1969068711613	15.0666388501955	1.88073223733938	0	11.8245710174566	10.3237110599137	3.5056977589143	0.959918745275888	12.2896379977141	0	10.3823978500528	0	0.35	26	1	6	0	0	0	1	3	4	6	1	6	6	0	0	0	4	3.49282	106.8087	4.20411998265592
CHEMBL4276862	CCN(CC)CCn1cccc1/C=N/NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.2202962504	-0.42191613252535	12.2202962504	0.42191613252535	0.237320096365046	459.554	430.322	459.238273168	176	0	0.339120048184031	-0.456543499470171	0.456543499470171	0.339120048184031	1.17647058823529	2	2.79411764705882	16.4810081127962	10.2593566846012	2.06471985736539	-2.18225952315234	2.28349087450167	-2.27105213805371	5.89902285060098	0.252310797046398	1.27990988942294	1239.63788846658	23.7525016088107	19.3619813179493	19.3619813179493	16.65652964084	11.334990335981	11.334990335981	7.65293736039826	7.65293736039826	5.53928407546299	5.53928407546299	3.61103318171594	3.61103318171594	-4.11	80792861.2341225	23.0618026708707	11.1518099509204	5.81496372798856	197.994817161169	24.5046394573954	17.1462008873355	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	13.8474743993812	61.620449359518	37.3674298013479	17.2947527888486	9.53140013787187	28.9665028017895	0	24.8607578176466	5.10140752573972	20.3922308052938	24.951057821744	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	51.3149507301474	6.54475640591258	0	19.5414023942297	72.2228747882719	0	11.0334014352325	0	99.57	6.03111451233807	4.79453718407182	0	0	17.1864099412514	42.9063550537313	0	36.6769124249948	36.6591554170726	49.126428346774	4.73686295380005	8.07428204987912	0	21.8965707701182	7.74470757453005	4.83810427774909	1.36485148030027	14.372489378773	7.17652213391363	8.19913900140323	0	0.24	34	3	9	0	0	0	1	3	4	6	3	9	10	0	0	0	4	4.6541	134.5781	5.86327943284359
CHEMBL2336678	CCN(CC)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	13.0008945893172	-0.11681558117074	13.0008945893172	0.104636190896111	0.622790161883938	333.391	314.239	333.147726848	126	0	0.196191990099427	-0.34025872102515	0.34025872102515	0.196191990099427	0.92	1.6	2.28	16.1442770850562	9.83322233671288	2.31312581329684	-2.17166391484997	2.31240473172222	-2.22462011098123	6.31093743225894	0.097998334497842	1.86818625962274	999.343954986591	17.5516772849483	14.296345730625	14.296345730625	12.1345602529854	8.55994600869329	8.55994600869329	6.23096813576776	6.23096813576776	4.86385284691541	4.86385284691541	3.44685393858971	3.44685393858971	-2.79	839161.324034335	15.7211461187351	5.93361303642914	2.39139602328041	145.230611776795	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	38.1129426732277	25.2222469487484	16.690354475091	23.1416093328421	9.58907436814364	22.5998913279624	0	14.8678667727449	0	20.3922308052938	13.0895128118252	64.4764128755576	0	0	0	0	0	0	39.5238694772999	6.54475640591258	0	51.5147592323128	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	34.3152630903168	24.4306180274413	0	30.331835342308	6.06636706846161	28.7153411721261	0	0	0	35.9130920539831	0	3.21972716735659	0.589851557907114	10.524993169342	0	6.75233605141118	0	0.25	25	1	5	1	0	1	2	1	3	4	1	5	4	0	0	0	4	3.1801	96.0257	4.98716277529483
CHEMBL4090241	CCN(CC)c1ccc(/C=N/NC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)c(O)c1	13.5554862386911	-0.639049876990893	13.5554862386911	0.034476228052553	0.15112106378568	552.01	524.794	551.184793624	202	0	0.339229117392869	-0.507192898429642	0.507192898429642	0.339229117392869	1.15384615384615	1.94871794871795	2.64102564102564	35.4956927086534	10.1527314078397	2.13597997369856	-2.20836197913664	2.33294465951107	-2.24175849945551	6.30588356864864	0.252178073764627	1.51049446057945	1529.28046750698	27.9405823420095	21.4962097587153	22.2521387047338	18.820432100987	12.0532042227343	12.4311686957436	8.28533963374278	8.69253976048339	5.89946839784078	6.18911485950535	3.89808112598532	4.07862375621406	-4.64	462560866.425366	27.3962741816414	12.2690638339001	6.44270827887148	229.034128264707	25.3768772875039	29.4614273602133	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	50.2456768101509	47.5466952042773	29.551118426854	19.0283425803874	57.6296015160727	0	15.3937484390048	5.10140752573972	13.8474743993812	35.7327972919658	71.2615622689417	0	11.4990236665678	25.6961412897736	32.0649738336324	11.4990236665678	11.6009398902325	47.5195098817112	0	5.8172208410459	19.4109258910782	59.9596641481971	5.02263331374133	10.9029249320811	0	124	11.848335353384	14.2914796265873	0	10.7721451470252	39.4085235842641	18.7768990865087	37.8508194009622	24.2654682738464	19.9138414678429	36.0286429036077	16.3378028440326	18.9774071581977	5.89523588401596	23.2401691426782	20.6006930076041	5.11684253643706	0.284004594137093	12.1129251782861	2.71823443744312	5.69941078753194	1.46618838477997	0.185185185185185	39	4	10	0	0	0	3	1	4	8	4	12	9	0	0	0	4	5.8819	152.1989	4.46495918674884
CHEMBL1979784	CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1	12.7952806534626	-3.70498797175948	12.7952806534626	0.0422827082473	0.460575785321271	460.556	432.332	460.178040996	172	0	0.270906731216042	-0.507192898458203	0.507192898458203	0.270906731216042	1.1875	1.90625	2.5625	32.2334275120679	10.1541304206554	2.26395266209219	-2.25648259272525	2.23354057586416	-2.40202703101979	7.88740821101538	0.07300186471049	1.68895000485773	1077.47880349369	23.1396174336883	18.1915386749554	19.0080352558832	15.3617404364361	10.4577261996127	11.8977895284134	7.15882497621193	9.09675995615359	5.21639295503446	7.11102982163087	3.38549790709415	4.83986129799437	-2.95	13713926.6392021	23.7076582884081	10.577318430068	5.44726215408767	187.897152320269	14.7433000794912	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	6.06636706846161	44.1793097416893	49.0596819501895	24.3238479840789	23.0557245170415	27.832457736978	0	9.73100738840662	5.10140752573972	18.742957874899	44.2926992835266	53.5914724626253	0	5.74951183328391	10.3257011279609	5.68738627468356	5.74951183328391	0	69.3441102320289	14.7601541072076	0	29.7689145668471	52.4614604804888	0	0	0	111.54	15.9304708827591	18.3188615632415	0	29.2979596123238	18.7772154207228	18.7768990865087	34.785284844678	12.1327341369232	19.9138414678429	15.4271086537006	4.73686295380005	32.1392346725359	0	14.6138282244747	14.1531835813975	3.8818600147094	-0.508769066023269	11.0513527356105	1.34084378852168	6.95012068719991	-3.70498797175948	0.363636363636364	32	2	9	0	1	1	2	0	2	7	2	10	8	0	1	1	3	2.0232	122.7478	4.85325198636936
CHEMBL1224579	CCN(CC)c1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1	12.3847945679394	-0.246606722936089	12.3847945679394	0.117117598327465	0.632494753615589	425.529	394.281	425.231456472	166	0	0.239640582182216	-0.492703234150373	0.492703234150373	0.239640582182216	1.03225806451613	1.61290322580645	2.06451612903226	16.5300284772552	9.97146976018118	2.3258113916558	-2.22383168324531	2.42689074071161	-2.23999656050953	6.02922623290995	-0.130110052836236	1.94160862144704	926.791924373339	22.543241116511	19.1374061762424	19.1374061762424	14.963788715531	10.4934743888003	10.4934743888003	7.30804080885076	7.30804080885076	5.63394261667343	5.63394261667343	3.98182936622657	3.98182936622657	-3.22	10583258.5554302	22.464874664035	9.72511707484568	4.4513504305821	183.749255179857	19.1104985922506	0	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	12.1327341369232	49.2398456566217	32.1214579091254	33.0829184557513	19.005126045472	17.3062510068058	0	5.00891252395453	5.10140752573972	33.2338740511458	39.3188151665082	47.5251053941637	0	17.2485354998517	19.1104985922506	5.68738627468356	17.2485354998517	0	51.0466826917345	4.79453718407182	0	44.3607770345398	41.4996099365094	0	0	0	63.6	0	4.79453718407182	0	11.9490205584995	23.6693571227777	29.9281007979898	17.6200359983287	21.3293926238326	12.1327341369232	48.1142599298179	14.2105888614001	16.4112479967849	0	14.677278915284	6.19402250251953	3.94194983982499	1.5115955912176	11.8684483951728	0.600033619929453	7.72969731457528	4.73239249135807	0.416666666666667	31	0	7	0	1	1	2	0	2	6	0	7	8	0	0	0	3	4.2562	122.516	6.49999693194831
CHEMBL1224179	CCN(CC)c1ccc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2)cc1	5.46216647884574	0.152633823591164	5.46216647884574	0.152633823591164	0.746764878256041	383.492	354.26	383.220891788	150	0	0.202800643626083	-0.492691210124301	0.492691210124301	0.202800643626083	0.964285714285714	1.57142857142857	2.07142857142857	16.529968627317	9.98072442829467	2.23623404404977	-2.21380191517973	2.39134306603114	-2.21345214474062	6.02433311453333	0.324054354630101	1.78095660009151	804.415776586327	20.0956473593183	17.2819442902785	17.2819442902785	13.6424215104851	9.61982648841603	9.61982648841603	6.62214419980908	6.62214419980908	5.1748164599722	5.1748164599722	3.56916242836335	3.56916242836335	-2.89	3090757.07751554	19.86013051871	8.86582600354276	3.8585342782953	166.647877364425	24.536289989361	0	11.4990236665678	5.74951183328391	0	0	0	0	5.10140752573972	0	12.1327341369232	43.6763941649247	30.7611722011317	33.0829184557513	14.2105888614001	11.3990712774543	0	5.42579139711039	5.10140752573972	26.3101368514552	39.3188151665082	47.5251053941637	0	17.2485354998517	24.536289989361	5.68738627468356	17.2485354998517	0	40.1305904384285	0	0	37.4370398348492	41.4996099365094	0	0	0	55.32	0	0	0	6.04184082914796	17.2485354998517	30.7854709292188	11.2508377663806	21.3293926238326	12.1327341369232	53.5400513269283	14.2105888614001	16.3301083835322	0	2.33699912856576	4.56425831443689	7.66680887757589	1.84907269445814	12.7521003173614	0.794894731040564	6.359872998179	4.84588455485014	0.409090909090909	28	1	6	0	1	1	2	0	2	6	1	6	8	0	0	0	3	3.9973	113.1317	6.49999693194831
CHEMBL4066424	CCN(CC)c1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O	12.6692320168808	-0.599539871504157	12.6692320168808	0.13747170781893	0.533385407625134	347.37	330.234	347.115758024	130	0	0.34447049433207	-0.422155553496443	0.422155553496443	0.34447049433207	0.884615384615385	1.57692307692308	2.30769230769231	16.3925563958087	9.89617082942833	2.24454701602748	-2.20888667026416	2.31024903814347	-2.21249461258485	6.27668189009792	0.099497921283973	2.06529497609953	1166.04653070576	18.4219207729514	14.5358722040559	14.5358722040559	12.5452438555083	8.60029769507491	8.60029769507491	6.21479048481079	6.21479048481079	4.89401877350433	4.89401877350433	3.57921206031799	3.57921206031799	-3.21	1005797.69174319	16.2688217717566	5.94864881479742	2.27766039895278	149.06805170677	9.31706066790382	5.58302014164224	11.5664898927299	0	0	5.62558631907799	9.58907436814364	4.79453718407182	0	0	6.06636706846161	44.1986158184339	46.7426175672939	5.3862242144648	14.006225305197	38.9955689524501	0	0	0	13.8474743993812	17.9894225426756	64.0309020425196	0	0	10.5254960499285	5.68738627468356	0	0	24.656002704555	0	0	34.5634517509189	51.695563677101	0	21.7416927850366	0	67.59	5.62558631907799	14.3836115522155	0	28.0796170905887	10.969244356107	24.1631233009735	12.1520402136678	12.1327341369232	18.1991012053848	18.7473841302317	4.41715093705335	5.53457482993197	0	39.2118823073379	1.54068914294113	1.22361314304316	-0.630102284613467	9.0373365457294	2.43724410713678	5.8114288751598	0	0.190476190476191	26	0	5	1	0	1	2	1	3	5	0	5	3	0	0	0	4	3.7276	101.352	4.34678748622466
CHEMBL568355	CCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	11.40321894024	-0.507814109490315	11.40321894024	0.426115163913234	0.504507024052549	367.474	346.306	367.135447912	134	0	0.274133686147368	-0.344030835417172	0.344030835417172	0.274133686147368	1.15384615384615	1.84615384615385	2.46153846153846	32.1335778249164	10.1178947894374	2.11919543557752	-2.19493051001382	2.31440881658924	-2.21825294271626	7.18449969888429	0.070609188890235	1.74669640271042	872.831768860283	18.5182970901287	14.7685033525073	15.5849999334351	12.6008867481742	8.41591696719304	9.23241354812077	6.02513850405143	7.03423742658092	4.17291778911029	5.28012483857964	2.62354787119779	3.60774523600181	-2.7	1140609.94930045	18.1019184802137	8.11922654061906	4.09458317200715	156.449803560495	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	53.2984397804014	37.1071115196985	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	20.3922308052938	11.4446661367631	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.6431676809886	6.54475640591258	6.92373719969062	28.4086288588534	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	12.1082078976096	22.1169135711502	11.126902983394	28.9496166129792	18.3295777085363	47.9968309250254	5.20725302477729	0	1.6730779920503	19.3364469139491	9.65889492954771	5.56424598800928	-0.507814109490315	15.6394352222602	1.9186606808829	5.71705238279086	0	0.2	26	2	5	0	0	0	2	1	3	5	2	6	6	0	0	0	3	4.26402	104.7057	4.98589967848038
CHEMBL3734809	CCN1C(=O)C(O)(Cc2nnn[nH]2)c2cc(Cl)ccc21	12.5031481481481	-1.69696759259259	12.5031481481481	0.025123456790124	0.866199102858651	293.714	281.618	293.067952304	104	0	0.263649620112223	-0.374835967883458	0.374835967883458	0.263649620112223	1.5	2.3	2.95	35.4956913747346	9.9140661161059	2.49555453862349	-2.20766877356896	2.42356473683816	-2.41647483039692	6.30585636229315	-0.135652043660851	2.11197815071797	659.872222667203	14.3280626458167	10.6685451109149	11.4244740569333	9.5586973030596	6.12961557058896	6.50758004359819	4.59587336029467	5.03230914076666	3.4226373316333	3.65773443442104	2.5035469618097	2.67564998576257	-1.99	53194.6406535156	13.0145202286413	4.53402014059398	1.78047012337874	119.099697562408	10.0064371256912	0	11.4254553089836	0	5.90717972935151	0	4.79453718407182	5.09868180830104	0	5.09868180830104	11.6009398902325	35.5496085963852	17.1308412113509	12.1082078976096	9.90106457891253	23.1955058942676	0	20.6241338079118	0	18.9456096336003	11.4446661367631	34.6095905088231	0	0	4.89990973085048	5.68738627468356	0	11.6009398902325	38.1825973380166	16.8164096179815	0	18.3115931893875	18.1991012053848	5.02263331374133	0	0	95	11.5082305403352	9.90106457891253	0	6.42082162292601	28.6426319840344	0	4.89990973085048	18.1991012053848	6.92373719969062	20.6241338079118	11.6009398902325	0	5.98208077006523	14.0264213277904	24.4836911498138	-0.553333805744519	-0.057041446208112	5.02975300768456	-0.025123456790124	2.30799689783321	0	0.333333333333333	20	2	7	0	1	1	1	1	2	5	2	8	3	0	0	0	3	0.6499	71.2575	4.10056254571382
CHEMBL4441180	CCN1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1	12.6898470962459	-0.347173807667134	12.6898470962459	0.028477628705804	0.712871460406051	338.363	320.219	338.126657056	128	0	0.289199065921458	-0.446604352697987	0.446604352697987	0.289199065921458	1	1.64	2.28	16.3572428222706	9.88496281032543	2.35117671004646	-2.33005612079229	2.29654314098811	-2.47938864167629	6.27365281566665	0.061004895114939	1.63478437143405	822.799295045923	17.5516772849483	13.9497056047362	13.9497056047362	12.0965554505246	8.43717367355963	8.43717367355963	6.28374424073981	6.28374424073981	4.91674882422132	4.91674882422132	3.40329880778274	3.40329880778274	-2.73	882659.190336484	15.7777370179662	5.96702782254372	2.49446312870721	144.559876952687	14.2169703987543	0	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	0	0	31.1892054735371	6.54475640591258	43.3722956755059	5.563451491697	18.8007624892688	17.4736696220814	0	9.79981946170096	0	6.92373719969062	32.7237820295629	58.5426846551479	0	0	0	0	0	0	59.9972711133452	0	0	49.518198064746	34.7489862793614	0	0	0	70.83	0	14.3836115522155	0	34.5576159515273	24.2164157952191	19.6342692177377	6.06636706846161	29.1653780046969	0	11.8236469305411	4.41715093705335	5.53863189720333	0	41.8350662568619	0	0.861585498269301	-0.85892360004914	8.06457327422165	0	5.89240000682631	0	0.31578947368421	25	0	6	1	1	2	1	1	2	5	0	6	2	0	1	1	4	1.8327	90.0325000000001	5.68613277963085
CHEMBL4075465	CCN1CCN(C(=S)SCCCOc2ccc3c(=O)c(-c4ccc(OC)cc4)coc3c2)CC1	12.9696901043359	-0.06699130480291	12.9696901043359	0.06699130480291	0.321375542344558	498.67	468.43	498.16469944	180	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1.08823529411765	1.82352941176471	2.52941176470588	32.1811270311701	10.0548002522729	2.17376509746278	-2.34771874604103	2.24573230233159	-2.46868582679743	8.22423684024752	0.193452269748449	1.28387306168046	1171.62932573425	23.9156383156272	19.6195733367925	21.2525664986479	16.5840499957686	11.5559743118146	12.949821161932	8.10266306169724	9.83140152509268	6.00773939014555	7.61744041513122	3.91464718661062	5.14917886786181	-2.55	59598066.1718377	24.5706582392605	11.7296610263591	5.92088447869763	209.373680958173	23.6906963063544	27.6657408894081	5.42879039190054	0	0	0	4.79453718407182	0	0	0	43.0362297290517	42.794497794382	37.9982462988587	24.6663552119522	13.8908768446534	39.2695368341038	0	9.79981946170096	0	13.3445588226166	52.1933151421001	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	23.9797583924378	66.31366868936	0	0	13.3445588226166	57.9394205959955	0	22.096147339501	0	55.15	0	4.79453718407182	0	5.42879039190054	28.8890896456008	60.5309546697755	6.26316299563906	31.0044166275919	30.331835342308	16.7235566613916	26.1087502877001	17.8414230198	7.32092889979889	17.7213998908891	0.53216902709353	1.76068750318795	2.34965096503147	12.7201505587688	2.39512906872775	8.07841850446451	1.61337589557138	0.384615384615385	34	0	6	0	1	1	2	1	3	7	0	8	8	0	1	1	4	4.89310000000001	143.327	5.14996674231023
CHEMBL2204676	CCN1CCN(CCCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.6656834420903	0.498268011332395	2.6656834420903	0.498268011332395	0.441152660089193	456.718	412.366	456.350449408	182	0	0.014605171994884	-0.301069452433248	0.301069452433248	0.014605171994884	0.735294117647059	1.29411764705882	1.88235294117647	15.2506139273854	9.44953339597508	2.5416718840142	-2.59500674919551	2.65289216418137	-2.48644132317455	5.37571875709284	-0.061846228173568	1.15522210215698	889.960012864675	22.9596083899972	21.2994756270767	21.2994756270767	16.7045711444328	14.2909977651888	14.2909977651888	12.2446617240037	12.2446617240037	9.99585312667228	9.99585312667228	8.7889016416503	8.7889016416503	-1.64	104623770.409937	22.8006320355451	9.78184309655035	4.60820817612614	207.283682339783	9.79981946170096	0	0	0	0	0	0	0	0	0	61.5210408158451	104.315148878205	32.0969316698117	0	0	0	0	9.79981946170096	23.168708607881	64.2082162292601	39.2685384354755	71.2876580912455	0	0	0	0	0	0	49.0683578971764	6.42082162292601	23.168708607881	74.4777490814251	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	17.7537181384842	96.1985629105806	11.126902983394	0	71.3208602775461	0	0	0	5.23729188914619	0	5.15500600354696	3.56370019416801	21.4625509214472	11.44503711793	9.719747207095	0	0.625	34	0	2	4	1	5	2	0	2	2	0	2	8	4	1	5	7	6.60500000000001	142.207	8.31966448658544
CHEMBL2204673	CCN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.65503946563831	0.496599953521938	2.65503946563831	0.496599953521938	0.502506494482108	442.691	400.355	442.334799344	176	0	0.01460517204507	-0.3010694488604	0.3010694488604	0.01460517204507	0.727272727272727	1.27272727272727	1.84848484848485	15.2506896277893	9.44953655989661	2.5416699808737	-2.59500917972266	2.65284810967678	-2.48651141533847	5.37607246472743	-0.0618463072842	1.20361129585267	874.41502182052	22.2525016088107	20.5923688458902	20.5923688458902	16.2045711444328	13.7909977651888	13.7909977651888	11.8911083334104	11.8911083334104	9.77276594724222	9.77276594724222	8.56932708504618	8.56932708504618	-1.64	64624372.9320633	21.8641117973183	9.19141188026677	4.4160650091829	200.918740225386	9.79981946170096	0	0	0	0	0	0	0	0	0	61.5210408158451	91.3495708493666	38.6416880757243	0	0	0	0	9.79981946170096	23.168708607881	57.7873946063341	39.2685384354755	71.2876580912455	0	0	0	0	0	0	49.0683578971764	6.42082162292601	23.168708607881	68.0569274584991	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	17.7537181384842	89.7777412876546	11.126902983394	0	71.3208602775461	0	0	0	5.2239547980258	0	5.13405371667715	3.55833651875842	21.4288191395796	10.127544477407	9.61062468288535	0	0.612903225806452	33	0	2	4	1	5	2	0	2	2	0	2	7	4	1	5	7	6.21490000000001	137.59	8.31605286924849
CHEMBL2204669	CCN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.63385514565101	0.494147930525355	2.63385514565101	0.494147930525355	0.542548147332896	428.664	388.344	428.31914928	170	0	0.023432468937271	-0.301069015196792	0.301069015196792	0.023432468937271	0.71875	1.25	1.8125	15.2511953916555	9.44954585350368	2.54170351863912	-2.59502225302276	2.65286565974181	-2.48660219106564	5.37563015613782	-0.061847519304628	1.25650314735429	858.904440749898	21.5453948276241	19.8852620647036	19.8852620647036	15.7045711444328	13.2909977651888	13.2909977651888	11.5756154186689	11.5756154186689	9.46224063134061	9.46224063134061	8.41356232084206	8.41356232084206	-1.64	38979051.9681908	20.9309700866076	8.61329315002618	3.94475256543967	194.55379811099	4.89990973085048	0	0	0	0	0	4.89990973085048	0	0	0	61.5210408158451	84.9287492264406	38.6416880757243	0	0	0	0	9.79981946170096	23.168708607881	57.9113293893207	32.7237820295629	71.2876580912455	0	0	0	0	0	0	42.5236014912638	6.54475640591258	23.168708607881	68.0569274584991	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	24.2984745443968	76.8121632588159	11.126902983394	0	71.3208602775461	0	0	0	5.19886462448735	0	5.0974924116805	3.55075841708848	21.3833453915608	8.93753207011493	9.41534041840129	0	0.6	32	0	2	4	1	5	2	0	2	2	0	2	6	4	1	5	7	6.17240000000001	132.723	8.15490195998574
CHEMBL2336667	CCN1CCN(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1	13.1199971466278	-0.108740639838223	13.1199971466278	0.098205991013114	0.596628394130549	374.444	352.268	374.174275944	142	0	0.196191990099427	-0.340258708356678	0.340258708356678	0.196191990099427	0.892857142857143	1.57142857142857	2.28571428571429	16.1442921036591	9.83322199496865	2.31514835563505	-2.32915334675552	2.31331759824397	-2.45228925615431	6.31096346745055	0.097997090378837	1.50216707127909	1093.10986304424	19.2503478976976	15.8648796696846	15.8648796696846	13.6521983431904	9.80152252555725	9.80152252555725	7.47998795400078	7.47998795400078	5.8815503154828	5.8815503154828	4.26327421481423	4.26327421481423	-2.83	4944862.43091378	17.2807926075895	6.65080048020776	2.68140230285923	162.714498522262	9.88388825179769	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	31.1892054735371	18.6774905428358	42.8693800987413	23.1416093328421	9.58907436814364	22.5998913279624	0	19.7677765035954	0	13.4684936056032	32.7237820295629	64.4764128755576	0	0	0	0	0	0	64.0580484258881	6.54475640591258	0	44.5910220326222	36.3982024107697	0	11.0334014352325	0	69.3	0	9.58907436814364	0	11.5664898927299	27.7705066844042	50.6096436510916	0	30.331835342308	6.06636706846161	21.7075351823388	4.98397852094721	0	0	38.8458324147483	0	3.27773730851629	0.633290467074253	10.6004494341416	0	8.14269037551949	0	0.318181818181818	28	1	6	1	1	2	2	1	3	5	1	6	3	0	1	1	5	2.4758	106.7917	5.18708664335714
CHEMBL2023824	CCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.5815339978584	0.490447977897924	2.5815339978584	0.490447977897924	0.576549104948133	414.637	376.333	414.303499216	164	0	0.036678318267601	-0.368966067073317	0.368966067073317	0.036678318267601	0.741935483870968	1.29032258064516	1.83870967741935	15.2549987902775	9.44959465608784	2.5418396866873	-2.59507294756067	2.65324222077159	-2.48699514870006	5.4999446145783	-0.061843034535582	1.31428716977681	843.428571087558	20.8382880464376	19.1781552835171	19.1781552835171	15.2214078968384	12.8448234063286	12.8448234063286	11.1364663054606	11.1364663054606	9.2419559892633	9.2419559892633	8.27612080598751	8.27612080598751	-1.8	24842739.8096256	19.8531240381656	7.9587890625	3.61268028307802	188.188855996593	9.79981946170096	0	0	0	0	0	0	0	0	0	49.3883066789219	91.4980318716669	37.7843179444953	0	0	5.68738627468356	0	4.89990973085048	23.168708607881	51.3665729834081	37.6236917604133	65.7242065995485	0	0	4.89990973085048	5.68738627468356	0	0	37.6236917604134	0	23.168708607881	62.4934759668021	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	30.8432309503093	63.8465852299774	11.126902983394	0	71.3208602775461	0	0	0	5.14041188439315	0	5.01330083348256	3.53970302552165	21.3122462519807	8.92477710679249	8.15289423116273	0	0.586206896551724	31	0	2	4	1	5	2	0	2	2	0	2	5	4	1	5	7	6.17680000000001	129.659	5.04527520902094
CHEMBL4442676	CCN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnc(C)n34)cc2)CC1	13.3909073397105	-0.136876761740318	13.3909073397105	0.127050783120373	0.472284449874857	473.585	442.337	473.265156612	182	0	0.297581308172229	-0.36896429072266	0.36896429072266	0.297581308172229	1	1.74285714285714	2.45714285714286	16.1415409918619	10.1973924570679	2.24629600205414	-2.35119233142	2.30855698914672	-2.45674939437242	5.75425434956454	0.270949257609854	1.32213194400698	1411.16838215329	23.9405823420095	20.3140197002802	20.3140197002802	17.1185248383792	12.5949812318152	12.5949812318152	9.5153062330902	9.5153062330902	7.45199254486472	7.45199254486472	5.463086728587	5.463086728587	-3.53	218461546.917295	21.9669683718994	8.91903720141913	3.91057808804394	203.163681902	15.1166080657073	11.3411052156162	5.64717722076773	11.5955165017542	5.55926689505201	0	13.762331438125	4.98397852094721	4.98397852094721	10.1973636166021	19.7653804455426	50.5756051253017	43.5956390021654	6.19684357161308	0	34.1341669895053	0	34.0330246434001	0	45.5726017202333	42.9404803644197	46.6405204225833	0	0	15.7759652299088	17.3231118303536	0	0	66.756806672963	0	6.92373719969062	44.4732690185426	35.2568490295313	0	16.8110551591517	0	96.48	0	4.79453718407182	0	11.6011077242	23.0670982205219	69.6111555135667	5.68738627468356	10.5975381778749	11.490836847482	61.4871556767936	4.98397852094721	3.58102171663555	0	27.6885436308275	11.62105762432	3.71571258738693	1.1234950594321	8.53531940306197	5.94012655723418	9.46139008776847	0	0.48	35	1	10	1	1	2	1	3	4	10	1	10	5	1	1	2	6	3.14322	136.6367	5.30102999566398
CHEMBL4526622	CCN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)CC1	13.2386851174883	-0.144376761740318	13.2386851174883	0.131396966037985	0.486738447994422	459.558	430.326	459.249506548	176	0	0.297572913054048	-0.36896429072266	0.36896429072266	0.297572913054048	1.02941176470588	1.79411764705882	2.52941176470588	16.1415159963311	10.1974527246615	2.23856388443533	-2.35119148257589	2.30616472350533	-2.45674937177548	5.7497262586383	0.270949258937837	1.30054506829967	1363.23417488207	23.0703388540064	19.3913699694698	19.3913699694698	16.7078412358562	12.1641654158096	12.1641654158096	9.13362483726327	9.13362483726327	7.19352619600182	7.19352619600182	5.24315612358347	5.24315612358347	-3.53	152977126.328408	21.0334420348633	8.67626766712401	3.67386002546762	196.798739787604	15.1166080657073	11.8440207923808	5.64717722076773	11.5955165017542	5.55926689505201	0	13.762331438125	4.98397852094721	4.98397852094721	10.1973636166021	19.7653804455426	43.651867925611	43.5956390021654	6.19684357161308	0	34.1341669895053	0	34.0330246434001	0	38.6488645205426	42.9404803644197	47.1434359993479	0	0	15.7759652299088	17.3231118303536	0	0	66.756806672963	0	0	38.6488645205426	41.5841691042959	0	16.8110551591517	0	96.48	0	4.79453718407182	0	11.6011077242	17.242693722522	69.6111555135667	5.68738627468356	21.4919579004308	0	61.4871556767936	4.98397852094721	3.48435504996888	0	27.4503028900868	11.31246092175	3.66677206686182	0.467945868098285	8.52476846663802	7.47241376295933	7.62098097363687	0	0.458333333333333	34	1	10	1	1	2	1	3	4	10	1	10	5	1	1	2	6	2.8348	131.8997	5.45842075605342
CHEMBL4593544	CCN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC1	13.1986851174883	-0.206876761740318	13.1986851174883	0.103619188260207	0.479341006013533	460.546	432.322	460.244755516	176	0	0.299140007091933	-0.36896429072266	0.36896429072266	0.299140007091933	1.02941176470588	1.79411764705882	2.52941176470588	16.1418540271218	10.1975024246489	2.2435028931516	-2.35118965650754	2.30494206359709	-2.45674941221995	5.74455904316164	0.270949258899808	1.30054506829967	1364.54139397417	23.0703388540064	19.2612332957802	19.2612332957802	16.7078412358562	12.0477676363153	12.0477676363153	9.02337127804024	9.02337127804024	7.08393173137191	7.08393173137191	5.1482289995995	5.1482289995995	-3.6	152977126.328408	20.9682275208273	8.63617504807412	3.6528576519284	195.95529490536	15.1166080657073	5.51670071761626	5.64717722076773	11.5955165017542	5.55926689505201	0	9.36163683186318	4.98397852094721	9.49937641456283	5.09868180830104	19.7653804455426	54.0786381169208	43.5956390021654	6.19684357161308	0	34.1341669895053	0	39.4758163137626	0	38.6488645205426	42.9404803644197	40.8161159245834	0	0	15.7759652299088	17.3231118303536	0	0	72.1995983433255	0	0	38.6488645205426	35.2568490295313	0	16.8110551591517	0	109.37	0	4.79453718407182	0	17.2482849449677	17.1122172193705	64.0944547959505	10.2027841682992	10.7639432194044	12.1327341369232	54.6825099228791	4.98397852094721	3.19435504996888	0	27.3189140011979	14.9183515634433	3.29566038182968	0.440168090320507	8.45229933083555	5.78867546753904	7.59157611486513	0	0.478260869565217	34	1	11	1	1	2	1	3	4	11	1	11	5	1	1	2	6	2.2298	129.6947	4.79263496253093
CHEMBL3627834	CCN1CCN(c2nc3ccccc3c3c(=O)c4ccc(Cl)cc4sc23)CC1	13.4556910152338	0.062463729318888	13.4556910152338	0.062463729318888	0.353092551104706	409.942	389.782	409.10156094	142	0	0.196194490967929	-0.352839952671938	0.352839952671938	0.196194490967929	1.07142857142857	1.85714285714286	2.64285714285714	35.4956921061572	10.0870717925621	2.21962961380555	-2.348485177636	2.36109169139262	-2.46097624645366	7.24825703036896	0.270611888930905	1.8334226128641	1261.56618362787	19.2503478976976	15.6130876306969	17.1855131576431	13.6521983431904	9.57580481762329	10.7702658715602	7.14966089441152	8.63829551620675	5.57629865093412	6.95989576584598	4.00666752703165	5.49071253672989	-2.21	4093163.50961682	17.8592570946159	6.99364020710177	2.85471869793669	171.515172726175	9.79981946170096	5.81786277783503	5.42879039190054	0	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	36.723778295308	30.810224679759	46.6740272827903	15.6028448485502	0	59.8308017399511	0	9.88388825179769	0	6.92373719969062	37.6236917604133	57.710530368945	0	0	10.328700122751	5.81786277783503	0	22.9377257681672	42.6076702813606	0	0	6.92373719969062	47.2591066633031	5.02263331374133	31.0752131939488	0	36.44	0	4.79453718407182	0	5.42879039190054	5.02263331374133	69.6168580013468	0	17.4031529463964	36.3982024107697	16.7235566613916	16.5849184111797	1.87401890694549	7.82983942904254	23.2183659080151	3.06875142656032	0.93795877250077	0.9244708994709	13.4617100507006	0	7.12932905120879	0	0.272727272727273	28	0	4	0	1	1	2	2	4	5	0	6	2	0	1	1	5	4.7582	120.239	4.91937351307819
CHEMBL4461760	CCNC(=O)COc1cc2c(cc1OCC)Cc1c(Nc3cccc(OCC)c3)nn(C)c1-2	11.9054498826657	-0.16440875542543	11.9054498826657	0.061585250225256	0.379154254313366	450.539	420.299	450.22670544	174	0	0.257433261559052	-0.493809276195945	0.493809276195945	0.257433261559052	1.06060606060606	1.84848484848485	2.60606060606061	16.5215912391153	10.0858337068825	2.28712694444953	-2.14258011304292	2.45137177456347	-2.28033543821527	5.82402413658174	-0.122506346579257	1.63677353278235	1155.5489486891	23.3716682412572	19.5270558739259	19.5270558739259	16.0327384007523	11.28855082507	11.28855082507	7.69327937454116	7.69327937454116	5.37753870776864	5.37753870776864	4.07139911746373	4.07139911746373	-3.68	35230965.7209897	22.5116723850603	9.85184425532677	4.74212445236504	193.398297134803	24.8441660694128	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	50.6001313646153	42.8939063380549	18.9076919238743	19.005126045472	17.4124287818701	0	15.0972733474526	7.04767198267719	27.1920332219979	31.6821909034577	47.5251053941637	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	42.0530667722491	18.263030789675	0	31.8981145824659	36.3982024107697	0	11.2573794865455	0	86.64	0	4.79453718407182	0	12.5140616938644	31.2575440015062	46.059864978668	0	0	68.8988889276639	10.6335772080127	19.3092706697012	19.1341200080327	0	11.9054498826657	10.9040981404376	5.22145865284959	2.64465233296569	11.8056778079485	0.724866886760826	7.39438958897441	1.93195336603165	0.36	33	2	8	1	0	1	2	1	3	7	2	8	10	0	0	0	4	4.0472	127.6914	5.42712839779952
CHEMBL3400853	CCNC(=O)Oc1c(OC)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C	13.1810033751155	-0.68961674330226	13.1810033751155	0.028674256739734	0.558908402674033	549.374	524.174	548.07942786	186	0	0.412249718323962	-0.492811858010853	0.492811858010853	0.412249718323962	1.2	1.97142857142857	2.68571428571428	79.9187313775842	9.85095298931462	2.4688317175916	-2.38553725704039	2.57512050134542	-2.36195837265474	9.10372045309557	0.008718629613229	1.66011703168789	1216.98588826093	24.8526421932695	19.7289925937248	21.3149891328395	16.904615863015	11.1628696727878	11.9558679423452	8.28661155815861	9.07960982771596	6.46330267986428	7.30203913552336	4.94864198120579	5.65499504515428	-3.18	113774426.641001	23.5566907744255	9.11947527519003	3.64355453599796	210.031868274314	33.7379663268066	11.6674178794453	22.9980473331356	12.5424541393837	0	12.0625453588903	4.89990973085048	9.58907436814364	0	0	6.06636706846161	47.9519932634018	24.2164157952191	24.7341554275354	38.0102520909439	27.9924892568396	0	10.2166983348568	0	25.4903660395129	41.1497221831572	38.8592596195436	0	28.7475591664195	29.0011033730066	4.79453718407182	28.7475591664195	15.9299438979493	58.112177272898	11.1576845767261	0	46.1178875674467	16.6054536527556	0	0	0	104.79	24.2083525757865	9.58907436814364	0	23.8554174643646	35.9014998033739	22.0204441221524	7.10979754127753	26.1662688778914	7.04767198267719	26.1466422328062	28.4211777228003	34.8484542183739	3.68548677444107	27.5118856019465	2.56661752137086	2.61721145794942	1.35579633134872	3.041209595721	-0.642095344091474	2.9438381655509	4.98826234405572	0.416666666666667	35	1	10	0	3	3	2	0	2	9	1	11	5	0	0	0	5	3.744	126.7432	4.65757731917779
CHEMBL2158761	CCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1	13.0432613057205	-4.5838002891993	13.0432613057205	0.074102772687244	0.359208943487122	494.926	476.782	494.079109156	172	0	0.417418417744053	-0.457158524558145	0.457158524558145	0.417418417744053	1.06060606060606	1.75757575757576	2.45454545454545	35.4956926359623	10.1646609212746	2.32956435952037	-2.1431554821374	2.35844385953293	-2.23061240438765	7.80390325646359	-0.136992771363908	1.67660163072225	1174.37303518144	24.0098609216914	17.1644258320113	18.7368513589574	15.6512169088303	9.62365120009942	10.4098639635725	6.63764091929719	7.45308933650166	4.15861020181039	4.69232256808237	2.73706537044917	3.19745903938141	-3.37	15415264.6623843	24.2759348723568	10.4974104937191	6.80301267116755	197.673256647795	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	17.6673069586941	55.539813053507	36.249106663816	10.5860848054383	22.7026452808963	46.2132024967226	0	10.3007671249535	0	13.1000357171341	17.1783336139252	77.0741599880544	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	23.8188133332792	22.548351540936	6.17629851744348	0	22.9756538703079	60.7941471877676	5.02263331374133	0	0	75.28	16.7623833228818	17.9657823270963	0	22.4009308836083	23.7311663471639	12.1327341369232	18.3295777085363	37.2555725419987	0	20.9343443329662	28.5556762870793	44.9206282942451	10.8387168289206	15.9537944999109	7.91923302433567	-0.077578721703151	0.539184898659887	13.2801128983378	-3.12311017645108	2.27679623152202	0	0.136363636363636	33	3	6	0	0	0	2	1	3	4	3	11	6	0	0	0	3	6.1047	125.0576	5.07058107428571
CHEMBL2158752	CCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)ccn1	13.3130433414699	-0.969874176365955	13.3130433414699	0.194992795362981	0.493954629951762	428.464	410.32	428.111853256	154	0	0.26950629006781	-0.457158524558145	0.457158524558145	0.26950629006781	1	1.73333333333333	2.46666666666667	32.0920474427391	10.2557675736684	2.0855821335329	-2.12290383933703	2.24385929973036	-2.23060662579731	7.80389801085369	0.095023501594464	1.65674919654046	1078.3769419351	21.5098609216914	15.9084968859928	16.7249934669205	14.4398920434251	8.99568672709019	9.40393501755406	6.07414434632746	6.48239263679132	3.80645021116366	4.01057435639559	2.49068411415744	2.72638637455295	-3.59	4965942.84174758	21.1268750536625	9.74826561678181	5.7082165650158	176.83951290359	20.687228765819	17.1929516614163	16.7468785668165	0	5.90717972935151	0	9.77851570501903	8.78083009534964	0	0	6.06636706846161	49.4734459850454	42.3154737322776	0	18.3122302332215	34.6122626064901	0	10.3007671249535	0	6.92373719969062	17.1783336139252	78.1225168647078	0	11.4990236665678	20.687228765819	20.1556026447168	11.4990236665678	12.2178734430467	22.548351540936	0	11.6344416820918	17.4122023786109	60.7941471877676	0	0	0	75.28	11.6344416820918	13.5753672794215	0	16.7135446089247	29.4185526218475	12.1327341369232	12.2632106400747	36.3982024107697	6.92373719969062	20.9343443329662	16.9547363968467	32.137552171912	5.20576899674934	15.9377543500887	8.59678923981805	1.18018714040089	-1.23625281430342	13.5360223064286	1.48896738662074	2.31987788895185	0	0.095238095238095	30	3	6	0	0	0	2	1	3	4	3	9	6	0	0	0	3	4.7107	114.9616	4.58004425151024
CHEMBL2158756	CCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)ccn1	12.8668724168316	-4.4420178817919	12.8668724168316	0.114730134743178	0.424909342977788	460.481	441.329	460.118081508	166	0	0.415985514523674	-0.457158524558145	0.457158524558145	0.415985514523674	1	1.65625	2.34375	32.092047596331	10.169797695794	2.29940533983895	-2.13460777051349	2.30510894269585	-2.23061053570717	7.8039000125774	-0.137097213233305	1.65929884163664	1122.08010931459	23.1396174336883	16.8638116281917	17.6803082091194	15.2405333063073	9.51800229692814	9.926250587392	6.52382004502603	6.93206833548989	4.07674706555297	4.2808712107849	2.69007669551212	2.92577895590763	-3.66	10654667.3863299	23.0126013116997	10.0983922873816	6.41678167457295	187.369990420913	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	12.1327341369232	55.539813053507	36.249106663816	5.563451491697	22.7026452808963	34.6122626064901	0	10.3007671249535	0	13.1000357171341	17.1783336139252	78.1178937427746	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	12.2178734430467	22.548351540936	6.17629851744348	0	22.9756538703079	66.8605142562292	0	0	0	75.28	11.7397500091405	17.9657823270963	0	22.4009308836083	23.7311663471639	12.1327341369232	24.3959447769979	30.331835342308	6.92373719969062	20.9343443329662	16.9547363968467	44.3929506338023	5.20130471103505	15.945355057549	8.41371789169138	0.221770838079609	0.576270068653711	14.683755571928	-2.97364573326639	2.28852096052738	0	0.136363636363636	32	3	6	0	0	0	2	1	3	4	3	10	6	0	0	0	3	5.4513	120.0476	4.73754891026957
CHEMBL589572	CCNC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1	12.4397354306481	-0.191155026697956	12.4397354306481	0.115534324422797	0.620528390123442	339.391	318.223	339.147058152	130	0	0.250769170635672	-0.496738587885134	0.496738587885134	0.250769170635672	1.04	1.76	2.36	16.4711218767386	10.0644219449947	2.10868566476858	-2.07499560408707	2.24485174016531	-2.21892026529187	6.0853160463455	0.09547453197984	2.16002785436387	778.783204645478	18.2338400397525	14.5362523657486	14.5362523657486	12.0832486579691	7.91373801291674	7.91373801291674	5.24526082535718	5.24526082535718	3.60946810548852	3.60946810548852	2.27653677497511	2.27653677497511	-3.08	412750.185495211	18.2614258259246	8.68283159478452	4.69918863779664	146.818428051259	14.7905145116064	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	18.2087542437571	48.8950441405296	12.1082078976096	19.7830465742521	19.0628002757437	17.7664447825503	0	5.31678860400633	0	6.92373719969062	20.7643514884676	65.2309440611561	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	32.4547761641841	0	0	33.2031660429252	48.5405895860652	0	6.07602010683388	0	64.63	0	9.58907436814364	0	11.6904246757164	29.1706830558744	5.563451491697	13.1858176481114	55.6503871273427	6.92373719969062	5.31678860400633	9.4737259076001	10.3813167198847	0	24.1687584005182	2.73965272940877	1.83342282835744	0.768194063504033	12.0982146364785	3.1678267510708	2.44923484433651	3.0600456931077	0.2	25	1	5	0	0	0	2	0	2	4	1	5	7	0	0	0	2	3.3496	97.3597	5.37882371822496
CHEMBL4593493	CCNC(=O)c1ccc2c(c1)c(CN(C)CCc1ccc(-c3ccccc3)cc1)cn2C	12.2742161558087	-0.017122910455947	12.2742161558087	0.017122910455947	0.417566225048927	425.576	394.328	425.246712612	164	0	0.250793137559217	-0.352317294946437	0.352317294946437	0.250793137559217	0.96875	1.6875	2.40625	16.1490566044383	10.0268515561501	2.12335222463885	-2.16293199176859	2.23788661709031	-2.22269577212484	5.98491079251155	0.095570029014468	1.41761405046291	1192.8198358979	22.5014247532541	19.1366561056751	19.1366561056751	15.5460451933078	11.2393393226053	11.2393393226053	8.4073573031103	8.4073573031103	5.9550217820898	5.9550217820898	4.1877792528733	4.1877792528733	-3.37	23851871.8074774	21.8466441153037	9.8371534069883	4.91970158056408	190.037142839998	14.7837979826482	0	0	0	5.90717972935151	0	4.79453718407182	0	0	0	54.5973036161545	60.8451379774666	49.345161195806	0	4.79453718407182	16.8101046614326	0	14.7837979826482	7.04767198267719	19.8893152285292	20.1371847945023	95.6836028682434	0	11.126902983394	5.31678860400633	0	0	0	35.5113739024957	20.0132500115158	0	28.4086288588534	78.9932483931524	0	22.029827915475	0	37.27	0	4.79453718407182	0	5.90717972935151	12.1082078976096	30.4132593668322	22.253805966788	0	31.1892054735371	83.6069220673085	0	2.14118854164714	0	14.6201171226769	4.03862642774196	6.95364949006019	-0.017122910455947	25.3130985795298	3.17839073888407	4.38641156042393	4.21897378282528	0.25	32	1	4	0	0	0	3	1	4	3	1	4	8	0	0	0	4	5.26950000000001	132.8422	4.05799194697769
CHEMBL1770267	CCNC(=S)SCC1=CCOC1=O	10.9771594702696	-0.215927343159486	10.9771594702696	0.215927343159486	0.565831778601173	217.315	206.227	217.023120592	72	0	0.33448667934056	-0.458055989553875	0.458055989553875	0.33448667934056	1.84615384615385	2.61538461538462	3.15384615384615	32.1811240029625	10.3164368269223	2.16047846744158	-2.0291232338642	2.1380224336376	-2.17733664373809	8.22609650772028	-0.135325812803438	2.2592638617573	250.528581679171	9.68179827587471	7.33166377460472	8.96465693646017	6.23638210521845	4.00498383754912	5.39883068766647	2.43428696463723	4.08655219095739	1.48622886479515	2.84598788873988	0.850495258946807	1.94030788757936	-0.55	1067.80161044518	10.5303212851406	5.23818822592977	3.35798105105869	86.9052314286211	10.0536515578064	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	12.9997573065245	17.8707145427286	0	9.53140013787187	34.2695977659486	0	5.31678860400633	0	6.92373719969062	18.9044919771723	11.6491246369032	0	0	5.31678860400633	0	0	23.9797583924378	29.1943313506831	9.53140013787187	0	6.92373719969062	11.6491246369032	0	0	0	38.33	0	4.79453718407182	0	5.96930528795185	17.932840101329	10.8652904914715	11.7618849493911	6.07602010683388	6.92373719969062	5.31678860400633	16.9547363968467	5.47427532123961	6.45218442932729	10.9771594702696	2.99936696900983	0.713197278911565	0.385924508692366	0	1.79552815570673	3.20236386684303	0	0.5	13	1	3	0	1	1	0	0	0	4	1	5	3	0	0	0	1	1.0972	57.7747	4.51399481363776
CHEMBL3786821	CCNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.7169042983865	-0.439589028512639	12.7169042983865	0.128814825312841	0.695650091179649	375.428	354.26	375.158291532	142	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.17857142857143	1.92857142857143	2.71428571428571	16.3926746653836	9.98454710082209	2.33430473099951	-2.21673694021196	2.32063315950215	-2.3484881194627	6.04117143913395	-0.131536445755048	1.73841738281852	1088.88221823767	19.5098609216914	15.591345367037	15.591345367037	13.669035095596	9.35553697569538	9.35553697569538	6.68129596593942	6.68129596593942	4.82878556427721	4.82878556427721	3.41386844700338	3.41386844700338	-3.25	4036436.13613189	18.1291088385683	7.77950832641114	3.46266263146253	162.021940888546	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	55.4546737473835	24.2409420345328	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	5.10140752573972	19.3863996517646	13.0895128118252	82.2106971711599	0	0	10.9423749230843	0	0	0	29.7172900679019	4.79453718407182	0	30.5133026351586	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	18.493776964412	29.8237346649485	10.9496757061618	5.00891252395453	12.1327341369232	55.4546737473835	10.4181961297461	4.41715093705335	5.45458387927408	0	25.2655432381605	9.89877381945789	2.04874100726915	-0.128814825312841	18.6603148868443	0.46327239229025	2.83758560201669	0	0.227272727272727	28	1	6	0	1	1	2	1	3	5	1	6	5	0	0	0	4	3.0802	108.2107	5.25336580106242
CHEMBL4568136	CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	10.6143556311413	-0.663962585034013	10.6143556311413	0.285277777777778	0.605543073761063	211.177	202.105	211.059305768	80	0	0.298686291561886	-0.379764805040485	0.379764805040485	0.298686291561886	1.26666666666667	1.93333333333333	2.4	16.6333828410479	10.2154108240539	2.17938881567913	-2.02712525255599	2.27984423740409	-2.01386779936218	5.64671530100492	-0.393184851703885	3.20177442180132	404.873297188134	11.4222852518809	7.96657794161079	7.96657794161079	7.05774931026437	4.22620438233259	4.22620438233259	2.74600165874537	2.74600165874537	1.75605771932216	1.75605771932216	1.12458538317674	1.12458538317674	-2.18	1948.53464338921	10.8980031201248	4.35769267686215	2.39403755919821	85.0171009768978	5.31678860400633	5.68738627468356	0	0	11.3747725493671	0	20.2286365375311	0	0	0	0	12.9901042681522	12.6111234743742	15.912989166097	9.84662209763534	17.0621588240507	0	0	0	6.92373719969062	11.8615450099189	38.427737742916	0	0	5.31678860400633	17.0621588240507	0	0	16.3913785035479	0	20.2286365375311	6.92373719969062	18.1991012053848	0	0	0	98.31	9.84662209763534	20.2286365375311	0	17.0621588240507	6.54475640591258	6.06636706846161	12.1327341369232	6.92373719969062	0	5.31678860400633	0	0	0	19.7100345647518	23.7811570137314	-0.289349017384731	0	3.50273148148148	0	2.29542595742	0	0.25	15	1	7	0	0	0	1	0	1	5	1	7	4	0	0	0	1	1.9348	53.9145	5.19178902707578
CHEMBL4101664	CCNc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1OC	14.1537970621738	-4.39952477161487	14.1537970621738	0.013599728344046	0.357447030367603	500.527	478.351	500.132982624	182	0	0.264493881690356	-0.493813233413735	0.493813233413735	0.264493881690356	0.914285714285714	1.71428571428571	2.4	32.2332731697424	10.0352821932604	2.22201582134196	-2.1456868179654	2.36189987389357	-2.15470341209258	7.92349826971916	0.400003832539103	1.78238304275888	1513.4239210621	25.1645614600706	19.0948567932309	19.9113533741586	16.7667186354765	10.4993307967765	11.9824940443709	7.42845346939151	9.07927759563744	5.19547338115462	6.59423085112799	3.62289037033848	4.73143769556194	-3.99	60169214.5460581	24.1446265920889	9.70623509057444	4.80365775505656	200.544982007337	14.7905145116064	22.2173114322931	5.74951183328391	5.87998833643537	10.0232911534076	0	9.7060733853993	22.1826056006258	0	0	6.06636706846161	42.8190240336957	29.7576427521491	31.620525646468	26.6723529872787	32.3009886348558	0	9.96795704189442	0	11.8192206752084	30.8032349569261	66.4926983045492	0	22.7564031531133	19.5126093760585	20.1556026447168	11.6295001697193	0	39.150105514691	10.0232911534076	11.6344416820918	6.92373719969062	59.7537400979752	0	22.029827915475	0	102.44	26.5532163110171	17.1986270796786	0	11.5673746111189	35.0042390086683	23.2063446260716	19.3730081813522	13.3066411128906	25.1228384050754	20.0068405103528	9.4737259076001	66.1196437640571	0	7.94317295155537	3.94992361349914	2.69418896087925	-1.50499628265498	9.19350362419333	3.21336075534717	2.64609464615885	-1.50489203303521	0.166666666666667	35	2	8	0	0	0	2	2	4	7	2	11	8	0	0	0	4	4.8248	129.4082	5.31695296176115
CHEMBL214041	CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	11.7100462962963	0.01962962962963	11.7100462962963	0.01962962962963	0.550852217391561	206.205	196.125	206.08037556	78	0	0.46045939128475	-0.739363201566756	0.739363201566756	0.46045939128475	1.26666666666667	1.93333333333333	2.6	16.5024711693906	10.2939500482029	2.17588189658121	-2.0808697301953	2.04355411552295	-2.43691513039447	5.66826440634392	-0.671713049135243	2.72499001701591	500.68148079255	10.836498814254	8.17464522537265	8.17464522537265	7.23638210521845	4.59758600363947	4.59758600363947	3.00996555424527	3.00996555424527	2.01942148310836	2.01942148310836	1.35753670588	1.35753670588	-2.11	3199.5996556603	9.44522124104802	3.56424909399889	1.49512467601489	85.9366990514163	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.31678860400633	4.73040764190623	0	0	12.1327341369232	12.9901042681522	10.9114779977217	6.54475640591258	9.57551857116628	16.981740716219	0	5.09868180830104	0	6.92373719969062	11.8615450099189	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	11.6434382142136	0	10.4145060495546	6.92373719969062	24.2654682738464	0	11.0334014352325	0	78.8	0	10.4145060495546	0	11.4650399986028	21.6369756946951	0	0	24.2654682738464	6.92373719969062	10.4154704123074	0	0.618287037037037	0	0.446157407407407	29.468309712774	0.562595427059714	0.01962962962963	6.52431287792895	0	2.36070790816327	0	0.222222222222222	15	1	6	0	0	0	1	1	2	4	1	6	2	0	0	0	2	-0.0666	53.8267	4.87614835903291
CHEMBL4211929	CCOC(=O)C(C(=O)OCC)C1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4	13.3388502511631	-1.27585850235156	13.3388502511631	0.121298412169174	0.33881933860443	507.539	478.307	507.189316888	194	0	0.322342779039149	-0.492856634913331	0.492856634913331	0.322342779039149	0.945945945945946	1.59459459459459	2.21621621621622	16.697019694403	9.80006663198775	2.46524071350822	-2.41117258982022	2.55051204380316	-2.42621468713462	6.07019152717627	-0.162386604539663	1.8304665252967	1366.59016969989	26.2668557556426	21.4533224162875	21.4533224162875	17.9426206654758	12.1228496070756	12.1228496070756	8.68815188375778	8.68815188375778	6.82123610372623	6.82123610372623	5.31554978886105	5.31554978886105	-4.14	295239391.423979	24.5498272385519	9.72379405626234	3.85339571365994	214.301954170329	33.3210874536508	0	28.915953379297	6.79294230609983	0	11.9386105759037	9.58907436814364	0	0	0	12.1327341369232	49.0626183793895	23.560799180536	39.1625861154124	38.0102520909439	28.3984452795168	0	0	5.91790604616139	19.8893152285292	46.1738830312084	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	53.2125838762616	19.0628002757437	5.91790604616139	25.4527667202262	36.3982024107697	0	21.8993514123236	0	92.76	23.8983574512131	9.58907436814364	0	20.0067062351257	28.5614988248326	27.5867376870071	7.10979754127753	20.9572719406588	48.3457841242973	0	28.4211777228003	33.3906780815256	0	28.5970145612831	1.82175810447636	3.19779276371042	-0.389783593814526	10.8187819927354	0	3.79949209138815	4.93093266536213	0.357142857142857	37	0	9	0	2	2	3	0	3	9	0	9	7	0	0	0	5	4.486	136.511	5.42021640338319
CHEMBL4218057	CCOC(=O)C(C(=O)OCC)C1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4	13.2849343561014	-1.2483641712858	13.2849343561014	0.055311151524175	0.384585202859776	491.496	466.296	491.15801676	186	0	0.322342779154761	-0.465270988233088	0.465270988233088	0.322342779154761	0.888888888888889	1.52777777777778	2.25	16.7014915965387	9.80069938354467	2.47064955121794	-2.40636762318298	2.55847463042919	-2.42528727898374	6.07040639876135	-0.162380296540552	1.63241326764436	1382.51948615789	24.9739625368291	20.1604291974741	20.1604291974741	17.5284071031027	11.8837032953375	11.8837032953375	8.68642985808649	8.68642985808649	6.81488957015777	6.81488957015777	5.35867389655315	5.35867389655315	-4.14	284508449.614222	22.3319657521281	8.5106321133084	3.22181099320469	206.931180902403	33.3210874536508	0	28.915953379297	13.5858846121997	0	11.9386105759037	9.58907436814364	0	0	0	12.1327341369232	49.0626183793895	23.560799180536	24.9429910328574	38.0102520909439	28.3984452795168	0	0	5.91790604616139	19.8893152285292	38.7472302547532	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	45.7859310998064	19.0628002757437	5.91790604616139	25.4527667202262	36.3982024107697	0	21.8993514123236	0	92.76	23.8983574512131	9.58907436814364	0	26.7996485412255	28.5614988248326	27.5867376870071	0	13.8474743993812	48.3457841242973	0	28.4211777228003	33.4875780918041	0	28.5030716600486	1.84319200365331	3.30773938124633	-0.164484787882604	10.9377399323927	0	3.89357972402855	1.85825066137566	0.333333333333333	36	0	9	0	3	3	3	0	3	9	0	9	5	0	0	0	6	4.1975	129.53	6.15490195998574
CHEMBL4204737	CCOC(=O)C(C(=O)OCC)C1c2ccccc2-c2ccc3ccccc3c2N1C	12.9399900793651	-1.08039965986395	12.9399900793651	0.20073121551702	0.45493150008626	403.478	378.278	403.17835828	154	0	0.322340086638231	-0.465271003123067	0.465271003123067	0.322340086638231	0.866666666666667	1.5	2.2	16.5521746536243	9.80933416365802	2.44111476172564	-2.40355441427582	2.49241244352468	-2.42364378327928	6.05392010562434	-0.162369702964164	1.9596831875134	1089.25386415829	21.2503478976976	17.422623550004	17.422623550004	14.5789173603195	10.2518225735075	10.2518225735075	7.30762609726071	7.30762609726071	5.63695514078126	5.63695514078126	4.4216349965649	4.4216349965649	-3.34	7496358.65028662	19.9540545785479	8.18606773407724	3.20199608112347	175.758778062641	14.3736356384506	0	5.91790604616139	0	0	11.9386105759037	9.58907436814364	0	0	0	60.6636706846161	30.36060159724	17.997347688839	24.9429910328574	19.0628002757437	28.3984452795168	0	0	5.91790604616139	19.8893152285292	25.1613456425535	66.2271221763131	0	11.126902983394	4.89990973085048	5.68738627468356	0	0	32.2000464876067	19.0628002757437	5.91790604616139	25.4527667202262	60.6636706846161	0	21.8993514123236	0	55.84	23.8983574512131	9.58907436814364	0	13.2137639290258	0	33.1501891787041	0	13.8474743993812	48.3457841242973	24.2654682738464	9.4737259076001	10.594212962963	0	27.9062764550265	2.17455682581675	3.99884437725708	-2.2076408835139	19.7292722208514	0	3.87656987833395	1.92790816326531	0.28	30	0	5	0	1	1	3	0	3	5	0	5	5	0	0	0	4	4.7401	117.284	5.08618614761628
CHEMBL4063772	CCOC(=O)C(CC(=O)OC)NC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC	13.4537999042607	-1.15601687343859	13.4537999042607	0.12531836223199	0.236321156289169	586.77	536.37	586.36180194	234	0	0.32874751312512	-0.493207274084327	0.493207274084327	0.32874751312512	0.976190476190476	1.64285714285714	2.16666666666667	16.5379780173261	9.72435243280277	2.35731116304477	-2.34524317321102	2.40996432382499	-2.43866184743718	5.96456626567345	-0.150469256396923	2.40570756548286	1195.00122014937	31.5014247532541	26.6719795795998	26.6719795795998	19.9864085003811	15.1956686548798	15.1956686548798	10.7058255896474	10.7058255896474	8.57057605274442	8.57057605274442	5.57462976825592	5.57462976825592	-3.33	1030225454.75893	34.8691219595949	15.7728805673281	7.93717950184449	250.470595788749	29.2010045080385	17.4852806572803	0	0	5.90717972935151	11.9386105759037	9.58907436814364	4.79453718407182	0	0	39.8276829356857	75.7805022795547	24.0744964930838	32.3454339042131	33.7007278084563	17.8457903052552	0	9.88388825179769	0	110.593728650831	20.3235614703034	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	59.4858704583223	31.0225471510531	6.92373719969062	107.376649092863	30.331835342308	0	0	0	116.09	29.4886819453869	19.4901389470562	0	18.4426940568357	38.108031234052	35.4119860573784	7.10979754127753	12.9901042681522	44.3947825834771	31.2969971403108	14.2105888614001	17.8352592343875	0	37.8595585427736	13.2859077333774	2.41740637476684	-0.985487134936901	8.80539661919916	3.20975191475266	15.0080392126119	1.23083416973462	0.606060606060606	42	2	9	0	0	0	1	1	2	8	2	9	17	0	0	0	2	5.46712000000001	162.811	5.2335871528876
CHEMBL2313955	CCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)c2oc(=O)c(-c3cc(OC)c(OC)c(OC)c3)cc2c1	13.0119803272713	-0.756988366538331	13.0119803272713	0.190804366602155	0.362631985284947	508.527	480.303	508.184565856	194	0	0.343696451302102	-0.492691978728156	0.492691978728156	0.343696451302102	0.972972972972973	1.64864864864865	2.24324324324324	16.536495470007	9.92381379202296	2.32373339437513	-2.28096848545679	2.40991564036512	-2.44928239454842	5.95373654963021	-0.138589047224893	1.90064514362499	1462.73491285776	26.8526421932695	21.4371947200352	21.4371947200352	17.7134776133049	11.5604208439929	11.5604208439929	8.40832082253403	8.40832082253403	6.11375429261707	6.11375429261707	4.46644156400836	4.46644156400836	-4.47	144471015.143397	25.6177857863661	10.256119976022	4.69447940390527	212.697321453726	33.9981799602662	5.58302014164224	11.4990236665678	5.74951183328391	0	17.6260061193679	0	14.3836115522155	0	0	0	67.7934014164709	11.0832635275206	45.1146714392597	32.9536771203972	22.969664156397	0	10.6335772080127	0	26.8130524282198	27.9362745883455	63.1490056719769	0	28.3754384832457	30.4697523884908	4.79453718407182	17.2485354998517	0	39.9366943886354	9.53140013787187	6.92373719969062	31.0162182119232	50.8136673065583	0	22.096147339501	0	125.33	23.6678469485159	14.3836115522155	0	12.1703334562099	56.1782781741748	0	21.3293926238326	51.1030469413799	0	10.6335772080127	23.3646027522535	27.1706896863448	0	38.037399497633	6.02468305474116	2.61793513286652	0.636192951036408	7.36644756929476	0	5.33901379316069	4.47430498158929	0.296296296296296	37	2	10	0	1	1	2	1	3	8	2	10	7	0	0	0	4	3.98522	136.0544	4.71421772622061
CHEMBL2313956	CCOC(=O)C1=C(C)NC(=S)NC1c1cc(C)c2oc(=O)c(-c3ccc(OC)c(OC)c3)cc2c1	12.8807157059498	-0.525593951002502	12.8807157059498	0.253341617202592	0.297518342211514	494.569	468.361	494.151157552	182	0	0.343694097633989	-0.492869558464294	0.492869558464294	0.343694097633989	1.08571428571429	1.82857142857143	2.51428571428571	32.0920477388308	9.92472277011629	2.31113903411358	-2.29776034557434	2.34410017540494	-2.44758508279169	7.79802466382296	-0.13857293817537	1.8698402003632	1425.3446006061	25.2752919240799	20.106296698761	20.9227932796887	16.7647892083212	11.0313817416304	11.4396300320943	8.06406829810609	8.47231658856996	5.83256713501773	6.05248033783145	4.23361072447752	4.50455496359923	-3.85	58617241.866348	24.2801445478886	9.7920395421436	4.58956414434585	207.416092256984	29.2613170064662	5.58302014164224	16.6114605512926	0	0	11.5948916070298	0	9.58907436814364	0	0	6.06636706846161	80.0112748595176	11.0832635275206	38.0048738979822	23.4222769825253	34.2688599718303	0	10.6335772080127	0	26.8130524282198	20.826477047068	69.2153727404386	0	22.6259266499618	25.7328894346907	0	11.4990236665678	12.2178734430467	31.9082192197446	9.53140013787187	6.92373719969062	31.0162182119232	56.8800343750199	0	22.096147339501	0	99.03	17.6367324361778	9.58907436814364	0	6.60688196451292	49.9777517339187	11.126902983394	7.10979754127753	45.2227402145052	19.0564713366138	10.6335772080127	30.8456132415002	21.6870773578639	5.3481381043633	25.6393192647759	7.27572249737432	3.61145668175517	0.628294594747137	10.2421271116832	0	5.65053165868954	3.08399939541419	0.269230769230769	35	2	8	0	1	1	2	1	3	7	2	9	6	0	0	0	4	4.14152	136.7044	5.00752601438034
CHEMBL463667	CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1)C(=O)OCC	12.9516764680251	-0.994597190757662	12.9516764680251	0.033433518350511	0.154855434980588	556.623	524.367	556.243418124	212	0	0.3281464905839	-0.465968073737261	0.465968073737261	0.3281464905839	0.902439024390244	1.60975609756098	2.29268292682927	16.5374102125054	10.0974525852432	2.23855487246111	-2.17142089045008	2.31694470392266	-2.41858524941997	5.97392108506602	-0.146430868374044	1.5539625123444	1543.05717409575	29.3547959043826	22.8469995367202	22.8469995367202	19.7824272985262	13.2098653141068	13.2098653141068	9.08885238120311	9.08885238120311	6.09773193542122	6.09773193542122	4.16371842786613	4.16371842786613	-5.19	1196987799.38324	28.8087942633199	13.2456953068804	7.26685727672522	236.807135689606	31.5746380699371	17.2524695416127	5.81786277783503	0	5.90717972935151	11.9386105759037	9.58907436814364	14.7624942259662	0	0	30.331835342308	56.6664984330769	28.9224971556871	24.4178509213257	23.8573374598156	51.7592133423734	0	15.2847456459007	0	32.7309584743812	29.9978874873565	72.2934892447747	0	11.2573794865455	22.100912162337	22.8800216018857	0	0	47.0693521053234	19.0628002757437	0	37.0471063210021	66.7300377530777	0	22.290780921778	0	171.55	23.8876311344032	14.3836115522155	0	26.0554071748779	45.1708025236637	5.563451491697	0	50.2456768101509	30.331835342308	10.6335772080127	30.9090179038189	9.98995492955032	0	46.6566419205422	5.93435791780929	16.519887415008	-1.07994076648354	18.5483762398937	0.023084528809499	3.74097114820387	0	0.233333333333333	41	6	11	0	0	0	3	1	4	10	4	11	11	0	0	0	4	4.2096	157.2777	4.67000001818102
CHEMBL1944936	CCOC(=O)CCNC(=O)N1C(c2ccc(OC)cc2OC(C)C)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	13.975874074424	-0.54163223314017	13.975874074424	0.0380625538783	0.254131935554062	598.527	565.263	597.179726516	216	0	0.323255764709543	-0.496623995066552	0.496623995066552	0.323255764709543	0.975609756097561	1.60975609756098	2.19512195121951	35.4967859726508	9.93537606631004	2.42867716472643	-2.29993306254325	2.44970528457006	-2.44609635089874	6.3043210940297	-0.1424253448766	1.84447808059375	1393.86720478097	29.5179326111992	23.3958217015521	24.907679593589	19.7099476534548	13.3787950424471	14.1347239884655	9.63113182579952	10.5040033867435	6.41167850018082	6.91563113085979	4.62304314387277	4.87501945921226	-3.75	1270813444.06762	30.2141603333205	13.7428014339925	7.31390755173341	249.759238547295	19.5273774654065	23.376484281473	0	0	0	12.0004198002899	14.686851647558	4.79453718407182	0	0	47.4673480543115	68.2963169932355	22.6563901018568	37.8467598373097	23.7996632295438	41.0379193665122	0	10.2166983348568	4.99240473263567	45.3796812680421	20.261435911703	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	49.101351616349	9.53140013787187	0	55.9660693553848	71.7224424857134	10.0452666274827	0	0	89.46	18.114796170634	9.58907436814364	0	31.6457316690517	32.9433615715047	11.126902983394	0	55.3316468825883	44.1793097416893	5.31678860400633	42.4048733745009	16.6324181278809	12.4304831859978	32.6789830900956	4.04754121537697	2.31709749865579	1.1546200894795	18.7013369957205	-0.106531833853956	5.95191297476032	1.58102754477539	0.32258064516129	41	1	8	0	1	1	3	0	3	6	1	10	10	0	0	0	4	6.99680000000001	160.1687	5.06600683616876
CHEMBL3747701	CCOC(=O)CN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC	13.2740961410164	-0.566944393438073	13.2740961410164	0.089119945948612	0.386656098013127	514.707	468.339	514.340672572	206	0	0.325124464250777	-0.490601251522218	0.490601251522218	0.325124464250777	1.05405405405405	1.7027027027027	2.21621621621622	16.5333779868401	9.72433763208829	2.35377842777276	-2.34675033136122	2.41062248378005	-2.35307060951866	5.94393741552767	-0.143088172719244	2.42240067554459	1062.40940504764	27.9658908473214	24.1813762506124	24.1813762506124	17.3539568078983	13.3872634564683	13.3872634564683	10.7766263003042	10.7766263003042	7.35561107760752	7.35561107760752	4.77660325436714	4.77660325436714	-2.8	75491756.9536239	30.4240444214876	12.633067629659	6.74893247352067	222.310673602604	24.0472626810826	24.5950781985579	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	46.7514201353764	68.3538495030995	24.701346852835	12.7108483522612	24.1693276705844	11.8764850173034	0	9.46700937864183	5.41499046939678	86.2952541064347	26.8061923176156	52.846594315399	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	59.3601804961498	21.4911470131812	12.3387276690874	88.6170998008491	30.331835342308	0	0	0	81	12.0732716757002	14.6956017629844	0	36.4956810030835	12.238684400761	35.4119860573784	4.89990973085048	13.9714091823678	52.8177872038379	30.5473081840958	9.4737259076001	13.0554296611075	0	26.6128366369336	10.3809228167192	3.23974020359835	0.13196747293445	10.1471884188558	1.13184734662802	17.1775447075597	1.62252273566334	0.6	37	1	7	0	0	0	1	1	2	6	1	7	12	0	0	0	2	5.34342	147.1973	4.59345981956604
CHEMBL4083785	CCOC(=O)CN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC	13.2937370735728	-0.682039815730734	13.2937370735728	0.085149243697123	0.292170363503695	528.734	480.35	528.356322636	212	0	0.325124464250777	-0.493207274084327	0.493207274084327	0.325124464250777	0.973684210526316	1.63157894736842	2.15789473684211	16.5332968520935	9.72435106612343	2.35328340774338	-2.34621585846634	2.41055954538102	-2.35283117984892	5.94394233642567	-0.143090218133997	2.37772653435412	1066.21728328082	28.5098609216914	24.7253463249824	24.7253463249824	18.0545568478029	14.1306216735654	14.1306216735654	10.1137090293563	10.1137090293563	8.10044674209136	8.10044674209136	5.31241174104062	5.31241174104062	-2.8	156792317.578423	31.4179420652605	13.834429911481	6.79031372301477	228.675615717	24.0472626810826	17.9881962340449	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	39.8276829356857	75.7805022795547	31.122168475761	18.8148147400095	24.1693276705844	11.8764850173034	0	9.46700937864183	0	98.1310661987574	26.8061923176156	52.846594315399	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	58.8572649193852	21.4911470131812	6.92373719969062	100.955827469937	30.331835342308	0	0	0	81	11.5703560989355	14.6956017629844	0	24.4738085691738	38.108031234052	29.8485345656814	10.4633612225475	13.9714091823678	32.9039457359951	43.5374124522481	9.4737259076001	13.1741027945747	0	26.6528965286147	10.5760698738882	2.90490662319177	0.207908003499086	10.2698711596267	3.73652730766535	15.5166529523011	1.62773142330507	0.612903225806452	38	1	7	0	0	0	1	1	2	6	1	7	15	0	0	0	2	5.87762000000001	151.8843	5.14630178822383
CHEMBL1944935	CCOC(=O)CNC(=O)N1C(c2ccc(OC)cc2OC(C)C)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	13.8895569133003	-0.579037593432435	13.8895569133003	0.154561004070002	0.286266552873476	584.5	553.252	583.164076452	210	0	0.324965595035863	-0.496623995066552	0.496623995066552	0.324965595035863	0.975	1.6	2.175	35.4967858706864	9.93541253891647	2.42990929806705	-2.29882194962843	2.44956534300251	-2.45660380417602	6.30433159731821	-0.141342652717472	1.88505241764399	1377.09650009004	28.8108258300126	22.6887149203656	24.2005728124025	19.2099476534548	12.8787950424471	13.6347239884655	9.30790852109617	10.1807800820401	6.19028026989461	6.69423290057358	4.47819223439577	4.73016854973526	-3.75	787653106.307163	29.2379508296483	13.0687851851852	6.68699296917253	243.394296432898	19.5273774654065	29.9212406873856	0	0	0	12.0004198002899	14.686851647558	4.79453718407182	0	0	47.4673480543115	68.2963169932355	16.1116336959443	31.4259382143837	23.7996632295438	41.0379193665122	0	10.2166983348568	4.99240473263567	38.9588596451161	20.261435911703	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	49.101351616349	9.53140013787187	0	49.5452477324588	71.7224424857134	10.0452666274827	0	0	89.46	24.0841014585858	9.58907436814364	0	19.2556047581738	32.9433615715047	11.126902983394	0	55.3316468825883	44.1793097416893	5.31678860400633	42.4048733745009	16.591614223374	12.3986821757395	32.6581711178909	3.84904613953299	2.24335042877642	0.931839285846737	18.3557841270159	-0.154561004070002	5.44203411897177	1.57292827581074	0.3	40	1	8	0	1	1	3	0	3	6	1	10	9	0	0	0	4	6.60670000000001	155.5517	5.16178077809237
CHEMBL3219579	CCOC(=O)COc1ccc(/C=C/C(=O)/C=C/c2cccc(Cl)c2Cl)cc1	11.9660932005073	-0.417904421174397	11.9660932005073	0.140507271440331	0.445841406603447	405.277	387.133	404.058214416	140	0	0.343645689168069	-0.481912313904513	0.481912313904513	0.343645689168069	1	1.7037037037037	2.40740740740741	35.4982625285461	10.1366265732484	2.02943786989337	-2.05187056650382	2.25885533033415	-2.13931835153077	6.4247981472084	-0.144978002300788	1.90888466573586	854.98537092922	19.6480536021256	14.6539886313329	16.1658465233698	12.9904023006419	8.21922284085453	8.97515178687299	5.37481258336989	6.15997718311972	3.39078496624216	4.22430536323249	2.07510045329404	2.44593093166198	-2.56	969784.009142256	20.7482848779716	10.5553047091413	6.92681130142482	167.550437403627	9.4737259076001	5.74951183328391	12.3901269108779	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	53.5433681611454	54.4778017089711	0	16.6521485919956	19.0628002757437	47.1064702284496	0	0	0	6.92373719969062	13.2137639290258	75.7887793037757	0	5.74951183328391	4.73686295380005	0	5.74951183328391	23.201879780465	24.9663141633426	14.3259373219437	0	18.0506401830846	54.616609692899	10.0452666274827	12.1520402136678	0	52.6	5.96930528795185	9.58907436814364	0	12.3901269108779	27.9651119169765	5.563451491697	12.1520402136678	61.5403468925897	0	0	32.6756056880651	10.095701576258	12.0117602419686	23.2126494712473	0.845070754216428	1.49540813026015	-0.060771664716417	12.2074539686206	6.16952631753811	1.91209009349611	0	0.142857142857143	27	0	4	0	0	0	2	0	2	4	0	6	8	0	0	0	2	5.231	108.107	5.14874165128092
CHEMBL1270535	CCOC(=O)Cc1cc(Br)c(OC/C=C(/C)CC/C=C(/C)CCC=C(C)C)c(Br)c1	11.675619353018	-0.231708238985747	11.675619353018	0.231708238985747	0.197795222243148	542.352	508.08	540.087469148	166	0	0.309743605554696	-0.487155047655412	0.487155047655412	0.309743605554696	0.933333333333333	1.5	2.06666666666667	79.9197639854428	10.0651966056005	2.11483148429909	-2.11314506774596	2.34740594688609	-2.07462098224906	9.10893770681519	-0.141782321511721	2.51884893449083	764.578629347265	22.5182970901287	18.817172631664	21.9891657098934	14.2224531082108	10.4344783350096	12.0204748741243	7.64116991228885	9.3498437106379	4.49405708585516	5.67213417291727	2.83715286319128	4.34734928627955	-1.33	2105839.52624569	26.7048796651552	14.6363696933915	11.16735576891	198.42020196682	9.4737259076001	12.3563937977968	0	0	0	5.96930528795185	4.79453718407182	0	0	0	28.8713538038756	115.93406602151	0	21.9731426191038	14.2682630916719	37.8291930838505	0	0	0	66.7227941130832	13.2137639290258	61.5889985709945	0	5.74951183328391	4.73686295380005	0	5.74951183328391	31.8598877958987	19.1830692169777	15.9522217607979	0	65.8654239818542	56.0255470792975	0	0	0	35.53	0	4.79453718407182	0	12.3901269108779	13.2137639290258	45.9416888483498	16.7193135902078	6.92373719969062	12.1327341369232	77.7828969151628	9.4737259076001	12.581443331413	7.08356898385875	11.675619353018	0	5.02162133924079	0.505950534336356	3.79837329319618	11.3326813768167	11.3340751214536	0	0.48	30	0	3	0	0	0	1	0	1	3	0	5	12	0	0	0	1	8.11520000000001	133.087	4.78251605578609
CHEMBL1269510	CCOC(=O)Cc1cc(Br)c(OCCC(C)C)c(Br)c1	11.4828910230682	-0.222429494690948	11.4828910230682	0.222429494690948	0.611878095593417	408.13	387.97	405.9779187	112	0	0.309743605554659	-0.491209215416373	0.491209215416373	0.309743605554659	1.25	1.85	2.35	79.9197636734524	10.1300057094784	2.11785521423133	-2.12826754861589	2.34803847505402	-2.07809354054045	9.1089301177081	-0.141780494675215	2.72795258872533	435.427002329453	15.1209558646301	12.0411517497251	15.2131448279545	9.43475940797611	6.69955010749011	8.28554664660481	4.9013710606512	6.61004485900024	2.65345677188486	3.83153385894697	1.62770557457042	3.13790199765869	-0.55	18940.7769880513	17.5014138817481	8.67384505231954	5.8339498889613	136.839589919407	9.4737259076001	5.74951183328391	0	0	0	5.96930528795185	4.79453718407182	0	0	0	13.8474743993812	68.8185382932969	0	28.5800245836167	14.2682630916719	37.8291930838505	0	0	5.91790604616139	33.6128548449239	13.2137639290258	26.641624660285	0	5.74951183328391	4.73686295380005	0	5.74951183328391	31.8598877958987	19.1830692169777	15.9522217607979	5.91790604616139	32.7554847136949	21.078173168588	0	0	0	35.53	0	4.79453718407182	0	12.3901269108779	19.1316699751872	26.6792239795717	0	6.92373719969062	12.1327341369232	45.7073621952799	9.4737259076001	12.4072188990763	6.9739845521542	11.4828910230682	0	0.887416278239691	1.16080865768359	3.79045162509448	1.26465419501134	7.19924143633882	0	0.533333333333333	20	0	3	0	0	0	1	0	1	3	0	5	7	0	0	0	1	4.7421	87.129	4.30803489723264
CHEMBL1270634	CCOC(=O)Cc1cc(Br)c(OCCCc2ccc(OC)cc2)c(Br)c1	11.6139748277549	-0.23661115377099	11.6139748277549	0.23661115377099	0.355014265210169	486.2	464.024	483.988483384	140	0	0.309743605554659	-0.49676821884884	0.49676821884884	0.309743605554659	1.03846153846154	1.69230769230769	2.26923076923077	79.9197638630337	10.1097993568249	2.1175744273203	-2.12238559767792	2.34802282631735	-2.07667651145758	9.10893491649106	-0.141781488142416	1.87085570345732	706.086194688818	18.9409468209391	14.8885576289444	18.0605507071738	12.5284071031027	8.42389430998198	10.0098908490967	5.67047716262362	7.37915096097266	3.72709890009174	4.90517598715385	2.47374260454271	3.98393902763098	-1.53	574928.782112799	20.7779290338881	10.5781034445359	6.32412947166567	170.645287240581	14.2105888614001	11.4990236665678	0	0	0	5.96930528795185	4.79453718407182	0	0	0	12.1327341369232	87.0176394986818	0	35.6898221248942	19.005126045472	37.8291930838505	0	0	0	26.1862020684686	20.3235614703034	56.4705444258285	0	11.4990236665678	9.4737259076001	0	11.4990236665678	31.8598877958987	26.2928667582552	22.3730433837239	0	24.4714618060106	45.3436414424345	0	0	0	44.76	0	4.79453718407182	0	12.3901269108779	13.2137639290258	38.8495574357817	5.563451491697	14.0335347409682	24.2654682738464	43.9926219328219	14.2105888614001	17.6830675192605	7.03756344383592	11.6139748277549	0	2.11583212889157	1.36811943875291	11.835256899935	2.06820451726199	2.78137661639425	1.66327127457966	0.35	26	0	4	0	0	0	2	0	2	4	0	6	9	0	0	0	2	5.3374	108.989	4.39794000867204
CHEMBL1270536	CCOC(=O)Cc1cc(Br)c(OCc2ccccc2)c(Br)c1	11.5466228273945	-0.236801922674487	11.5466228273945	0.236801922674487	0.614929531706925	428.12	411.992	425.946618572	116	0	0.309743605554696	-0.486535353528836	0.486535353528836	0.309743605554696	1.04545454545455	1.68181818181818	2.27272727272727	79.919763735896	10.1370729400773	2.11838730972363	-2.12088355535016	2.35125007279966	-2.07423957970646	9.10893206423281	-0.141780292683997	2.07819355039731	618.602351862199	15.9493829893763	12.1434460452971	15.3154391235265	10.5965554505246	6.90083827176323	8.48683481087793	4.644661057658	6.35333485600704	2.93785341227437	4.11593049933649	1.96075340948273	3.470949832571	-1.33	86156.0419875899	17.0306558843278	8.34137430625417	4.84964259665632	146.436915667884	9.4737259076001	12.3563937977968	0	0	0	5.96930528795185	4.79453718407182	0	0	0	30.331835342308	62.0432621159065	0	21.9731426191038	14.2682630916719	37.8291930838505	0	0	0	19.9514407871295	6.60688196451292	62.5369114942901	0	5.74951183328391	4.73686295380005	0	5.74951183328391	31.8598877958987	12.5761872524648	22.5591037253108	0	18.0506401830846	51.4100085108961	0	0	0	35.53	0	4.79453718407182	0	12.3901269108779	13.2137639290258	25.8218538483427	0	6.92373719969062	42.4645694792313	31.8598877958987	9.4737259076001	12.4172409503221	6.98664517195767	11.5466228273945	0	1.9594085318675	0.482144311683454	13.7022192643113	0.240084589582695	2.66563435288082	0	0.235294117647059	22	0	3	0	0	0	2	0	2	3	0	5	6	0	0	0	2	4.8962	92.953	4.52724355068279
CHEMBL4170019	CCOC(=O)Cc1oc2c(c1-c1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1C2=O	13.4889573097758	-0.54657339170236	13.4889573097758	0.090066137566138	0.391457419854018	450.443	428.267	450.131467664	170	0	0.312999095584826	-0.492691995011846	0.492691995011846	0.312999095584826	0.878787878787879	1.48484848484848	2.03030303030303	16.5366914387256	9.8437580065232	2.38061186343543	-2.16257787992718	2.45310830302619	-2.19220140525716	6.29259038602209	-0.142082114813853	1.99771623095007	1242.40158283071	23.6979416548902	18.6443015012218	18.6443015012218	15.9426206654758	10.2468016830158	10.2468016830158	7.20400754762776	7.20400754762776	5.39439237388058	5.39439237388058	3.98917394049907	3.98917394049907	-4.07	32259690.302164	22.1356596165528	8.81716127459855	3.6295756161826	189.557315889901	23.3646027522535	12.1810690418005	23.0425160318072	11.5327567796488	0	5.96930528795185	14.3836115522155	0	0	0	24.2654682738464	24.6199228283108	16.690354475091	33.4997260800425	37.748214304469	17.5357951806817	0	0	0	13.3445588226166	27.9362745883455	64.6090517236095	0	28.3754384832457	14.2105888614001	0	17.2485354998517	0	45.4720697690272	15.9522217607979	0	44.7236608806742	40.815353347823	0	11.126902983394	0	101.27	11.7525502343168	14.3836115522155	0	47.0217978466437	28.3754384832457	0	21.3293926238326	43.3219396104603	0	0	23.3646027522535	27.2183890869632	0	38.9813125335329	0	1.39056790939006	-0.260153181387848	9.8102956231212	-0.260179831191736	1.87196250668924	4.41447201954958	0.24	33	0	8	1	0	1	2	1	3	8	0	8	7	0	0	0	4	3.8534	117.444	5.06499684854635
CHEMBL458504	CCOC(=O)N1CC(C)N(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C	12.324097930839	-0.879157919623461	12.324097930839	0.123706025199081	0.29431547836856	412.359	392.199	412.1342616	158	0	0.409627946778168	-0.568843651340222	0.568843651340222	0.409627946778168	1.17241379310345	1.86206896551724	2.44827586206897	16.711571169546	10.1327279480679	2.36993421386555	-2.39301037295305	2.30852192804749	-2.59277648119691	5.6779287049568	-0.716705969121943	2.14950993687368	831.02469437111	21.7148139917648	15.9573395862184	15.9573395862184	13.6499734631394	8.63250416228499	8.63250416228499	6.26329042911783	6.26329042911783	4.23419728019769	4.23419728019769	2.77242770381258	2.77242770381258	-3.71	1711762.76925105	21.5885108746244	8.986607197167	4.96741009368949	164.253478442472	14.8440257094278	6.04184082914796	0	11.0270699530282	5.68738627468356	11.780626345622	25.0662251212678	4.79453718407182	0	5.00891252395453	0	26.8375786675335	6.06636706846161	46.6209068112755	29.1852928589363	17.4680126203055	0	9.90882225480501	5.27755811974427	32.8548932573678	19.6963947763381	43.6349907676933	0	5.74951183328391	4.83758858373663	16.1693097334389	5.74951183328391	0	62.5984428977052	4.73686295380005	25.4358895623084	20.7712115990719	23.4766593251291	0	0	0	166.72	39.1059873803727	30.2304267463803	0	30.7079176451785	6.06636706846161	12.1327341369232	9.90882225480501	20.7712115990719	0	5.27755811974427	9.57445153753668	4.98003319004505	0	38.632887051503	38.780851548214	-1.20327706939099	-0.423786043802277	1.89784060880572	-0.487368132466472	5.65615218042534	0	0.533333333333333	29	0	14	0	1	1	1	0	1	9	0	14	6	0	1	1	2	2.2254	95.7922	5.26760624017703
CHEMBL1795422	CCOC(=O)N1CCC(c2nc(-c3ccc(OC)c(OC4CCCC4)c3)no2)CC1	11.8685465939105	-0.254450855366189	11.8685465939105	0.142948258134495	0.690793358439136	415.49	386.258	415.210721028	162	0	0.409240993657236	-0.492868897731385	0.492868897731385	0.409240993657236	1.16666666666667	1.93333333333333	2.63333333333333	16.5510863359913	9.96897395758196	2.28216534076514	-2.28889346908669	2.35386428681931	-2.37850817202515	5.67282091371842	0.094921970867791	1.44006081876576	854.207940780206	20.9240744840645	17.6335946154462	17.6335946154462	14.6733663932456	10.7795122698319	10.7795122698319	7.80641916087307	7.80641916087307	5.82960439259738	5.82960439259738	4.1357095720199	4.1357095720199	-2.77	12286065.8693148	20.5006640204348	9.36247408884592	4.52247929233622	176.032997610562	23.633593529224	0	11.4990236665678	11.7151284200258	0	6.09324007093842	0	4.79453718407182	4.98397852094721	0	5.15666325712545	63.6477681426315	24.5708703496835	19.8206458935388	23.5282209824453	6.09324007093842	0	15.0405515089231	0	57.4705393711564	26.8061923176156	24.0898251274107	0	22.8868796562647	9.4737259076001	4.79453718407182	11.4990236665678	0	54.0439502852254	4.73686295380005	0	57.257296905434	22.7221961423582	0	11.3878559896969	0	86.92	0	4.79453718407182	0	18.1151125048481	37.1610350296478	36.9962498166849	12.841643245852	12.009707272128	25.1228384050754	10.1406417780727	18.7336837983735	22.2770990923772	0	18.228068053865	4.18590807581067	0.835885630422968	2.72261110100864	5.72317397335463	6.09077125050669	3.45867825869579	1.64447123062507	0.590909090909091	30	0	8	1	1	2	1	1	2	7	0	8	6	1	1	2	4	4.4025	109.74	4.09691001300806
CHEMBL212378	CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	12.1209034863946	-0.878819699458852	12.1209034863946	0.124794107457798	0.300343874332185	398.332	380.188	398.118611536	152	0	0.409307904179693	-0.568852711682014	0.568852711682014	0.409307904179693	1.14285714285714	1.89285714285714	2.53571428571429	16.7111892764605	10.244383811025	2.25094452866512	-2.18715499784016	2.30675782679569	-2.37286573455716	5.67084519644065	-0.706181913255589	2.06812330856718	785.095051507304	20.6814337969452	14.9239593913988	14.9239593913988	13.3286062580935	8.27736479551736	8.27736479551736	5.58511087131282	5.58511087131282	3.79932145494368	3.79932145494368	2.44201037445272	2.44201037445272	-3.71	1422280.47462802	20.6000765012764	9.29151021680781	5.15050758152473	157.888536328076	14.8440257094278	0	0	11.0270699530282	5.68738627468356	11.780626345622	25.0662251212678	4.79453718407182	0	5.00891252395453	0	19.4109258910782	19.1558798802868	40.5790659821275	29.1852928589363	17.4680126203055	0	9.90882225480501	5.27755811974427	13.3445588226166	32.7859075881632	43.6349907676933	0	5.74951183328391	4.83758858373663	16.1693097334389	5.74951183328391	0	63.6042740512345	4.73686295380005	25.4358895623084	13.3445588226166	23.4766593251291	0	0	0	166.72	33.0641465512248	30.2304267463803	0	31.2108332219431	19.0319450973002	12.1327341369232	9.90882225480501	6.92373719969062	0	5.27755811974427	9.57445153753668	4.91683874560061	0	38.2659392119629	38.4216369654932	-1.19416013885947	-0.417201812887689	2.6922827807745	0.001468268025773	2.97986264655678	0	0.5	28	0	14	0	1	1	1	0	1	9	0	14	6	0	1	1	2	1.8385	91.2192000000001	5.79588001734408
CHEMBL456318	CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	12.2397654042486	-0.99428959111922	12.2397654042486	0.017816121819098	0.207405762345427	487.386	466.218	487.141137872	186	0	0.409373362461431	-0.568869852201244	0.568869852201244	0.409373362461431	0.970588235294117	1.5	1.97058823529412	16.7220641254143	10.2184457743161	2.30089648131546	-2.30020307530914	2.3900664540753	-2.50438677821956	5.67226831309049	-0.708370703494953	2.24320766563623	991.117331447778	25.4134846045141	18.2976397084502	18.2976397084502	16.0438203132567	9.55773117008599	9.55773117008599	6.64007972122269	6.64007972122269	4.21818507717865	4.21818507717865	2.51710207109054	2.51710207109054	-4.71	18539279.771216	25.5497538202569	11.2425505034861	6.39948498714513	190.456053444654	20.0512787342051	6.06636706846161	0	22.0541399060563	0	17.4680126203055	29.9038137050044	4.79453718407182	5.00891252395453	5.00891252395453	0	6.92373719969062	19.1558798802868	53.5777249187127	38.9925634823654	17.4680126203055	0	14.9177347787595	10.5551162394885	6.92373719969062	46.8812515535176	42.775876724009	0	11.4990236665678	9.67517716747327	16.1693097334389	11.4990236665678	0	87.6782125802358	4.73686295380005	30.6431425870857	6.92373719969062	22.6878503764118	0	0	0	217.62	38.8136583845087	35.4376797711575	0	42.7252716675481	12.1327341369232	10.0178250479091	18.9952536962049	6.92373719969062	0	10.5551162394885	14.4120401212733	4.87538381477207	0	43.2842217016	54.7244259989774	-1.77875692658486	-1.36285979423897	1.20145363921546	-0.529492890004878	2.29412473886991	2.62483305072731	0.533333333333333	34	0	19	0	1	1	1	0	1	12	0	19	9	0	1	1	2	1.1813	106.9726	5.30102999566398
CHEMBL456191	CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)C1	12.1785423752834	-0.881215532792186	12.1785423752834	0.123312625976317	0.300335992314705	398.332	380.188	398.118611536	152	0	0.409383459634077	-0.568843793095253	0.568843793095253	0.409383459634077	1.25	1.96428571428571	2.53571428571429	16.7115336848355	10.216843383784	2.32406523654141	-2.34777375390366	2.30755665110182	-2.5524553848716	5.67288141992843	-0.71559999126656	2.09459082470551	800.036225343833	20.8445705037617	15.0870960982154	15.0870960982154	13.2392898606164	8.20493447890117	8.20493447890117	5.74895552278642	5.74895552278642	3.89725146016465	3.89725146016465	2.54780539892065	2.54780539892065	-3.71	1176469.71750829	20.6000765012764	8.78649546255665	4.71505789601384	157.888536328076	14.8440257094278	6.04184082914796	0	11.0270699530282	5.68738627468356	11.780626345622	25.0662251212678	4.79453718407182	0	5.00891252395453	0	19.9138414678429	19.1558798802868	34.0343095762149	29.1852928589363	17.4680126203055	0	9.90882225480501	5.27755811974427	19.8893152285292	26.2411511822506	43.6349907676933	0	5.74951183328391	4.83758858373663	16.1693097334389	5.74951183328391	0	63.1013584744698	4.73686295380005	25.4358895623084	13.8474743993812	23.4766593251291	0	0	0	166.72	39.1059873803727	30.2304267463803	0	31.2108332219431	6.06636706846161	12.1327341369232	9.90882225480501	13.8474743993812	0	5.27755811974427	9.57445153753668	4.90961652337839	0	38.2579779663981	38.5086008427553	-1.20067785545024	-0.421979071013161	2.26328697382505	-0.485053317651656	4.16822793775827	0	0.5	28	0	14	0	1	1	1	0	1	9	0	14	6	0	1	1	2	1.8369	91.1972	5.38721614328026
CHEMBL455983	CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	11.9681257086168	-0.883819699458852	11.9681257086168	0.104794107457798	0.304913167613444	384.305	368.177	384.102961472	146	0	0.409373362461431	-0.568851841694003	0.568851841694003	0.409373362461431	1.14814814814815	1.81481481481482	2.37037037037037	16.7112820908647	10.2443805424958	2.26817600471413	-2.30018535143914	2.30665711827169	-2.50438420317704	5.671890031948	-0.70836983280973	2.02665411861957	761.171718765173	19.9743270157587	14.2168526102123	14.2168526102123	12.8286062580935	7.77736479551736	7.77736479551736	5.23155748071955	5.23155748071955	3.58309368892684	3.58309368892684	2.23406799474853	2.23406799474853	-3.71	826272.538736935	19.6125740295703	8.592636127906	4.89664918876977	151.523594213679	14.8440257094278	0	0	11.0270699530282	5.68738627468356	11.780626345622	25.0662251212678	4.79453718407182	0	5.00891252395453	0	12.9901042681522	19.1558798802868	40.5790659821275	29.1852928589363	17.4680126203055	0	9.90882225480501	5.27755811974427	6.92373719969062	32.7859075881632	43.6349907676933	0	5.74951183328391	4.83758858373663	16.1693097334389	5.74951183328391	0	63.6042740512345	4.73686295380005	25.4358895623084	6.92373719969062	23.4766593251291	0	0	0	166.72	33.0641465512248	30.2304267463803	0	37.7555896278557	6.06636706846161	12.1327341369232	9.90882225480501	6.92373719969062	0	5.27755811974427	9.57445153753668	4.86128319004505	0	37.9346239612796	38.117943596896	-1.19759516249651	-0.419805979554355	2.67610994126832	-0.48213665098499	2.67624377021358	0	0.461538461538462	27	0	14	0	1	1	1	0	1	9	0	14	6	0	1	1	2	1.4484	86.6022	5.95860731484178
CHEMBL455984	CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C	12.1136812641723	-0.881762086290128	12.1136812641723	0.115210774124465	0.300335992314705	398.332	380.188	398.118611536	152	0	0.409617845344183	-0.568851700003792	0.568851700003792	0.409617845344183	1.25	1.96428571428571	2.53571428571429	16.711318886337	10.2085727958533	2.32062977352813	-2.35399591960861	2.30726576379442	-2.55232178487108	5.67689776348041	-0.709438432176461	2.07972786913082	800.036225343833	20.8445705037617	15.0870960982154	15.0870960982154	13.2392898606164	8.20493447890117	8.20493447890117	5.74589238705096	5.74589238705096	3.90939101175947	3.90939101175947	2.54115928047947	2.54115928047947	-3.71	1175275.66374128	20.6000765012764	8.78649546255665	4.71505789601384	157.888536328076	14.8440257094278	0	0	11.0270699530282	5.68738627468356	11.780626345622	25.0662251212678	4.79453718407182	0	5.00891252395453	0	19.9138414678429	12.6111234743742	46.6209068112755	29.1852928589363	17.4680126203055	0	9.90882225480501	5.27755811974427	19.8893152285292	26.2411511822506	43.6349907676933	0	5.74951183328391	4.83758858373663	16.1693097334389	5.74951183328391	0	63.1013584744698	4.73686295380005	25.4358895623084	13.8474743993812	23.4766593251291	0	0	0	166.72	33.0641465512248	30.2304267463803	0	37.2526740510911	6.06636706846161	12.1327341369232	9.90882225480501	13.8474743993812	0	5.27755811974427	9.57445153753668	4.93169985671172	0	38.3095330463844	38.3901943023547	-1.20019437643726	-0.421612952343472	2.343163576249	-0.484451465799805	4.13166801288065	0	0.5	28	0	14	0	1	1	1	0	1	9	0	14	6	0	1	1	2	1.8369	91.1972	5.35654732351381
CHEMBL2385342	CCOC(=O)Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CC1	13.271405537009	-0.602283163265306	13.271405537009	0.166567624511798	0.409842903361439	475.397	455.237	474.05716886	160	0	0.411750684598399	-0.449591516985318	0.449591516985318	0.411750684598399	1	1.58064516129032	2.12903225806452	35.4967855426308	9.97256122690152	2.30538106940053	-2.10813754474428	2.46427754844792	-2.26533343697399	7.20350026315121	0.095270822424228	1.90122728208133	1107.10030945076	21.9574546788841	16.7063948741402	19.0347493471048	14.9567287958307	9.89227324056462	11.4646987675108	7.11730199997657	9.0107942870802	4.77821132423354	6.43642486885171	3.17747233193015	4.64066817946486	-2.54	15740622.6504626	21.6829578200797	9.30296420285263	5.03462956495216	193.877564699857	10.0536515578064	5.00108197668787	0	0	5.90717972935151	6.09324007093842	10.1113257880782	4.79453718407182	0	11.3367858779347	47.4673480543115	55.1577517027831	26.5277061420289	12.1703334562099	14.3259373219437	51.5401674353776	0	5.31678860400633	0	25.8072212746906	11.9236705685193	64.1396546668725	0	21.5675016687923	10.6335772080127	9.79561916075969	0	34.5386656583998	24.6491425939508	4.73686295380005	0	30.1233691213115	48.5309365476929	10.0452666274827	21.5675016687923	0	67.43	6.09324007093842	9.58907436814364	0	18.5559025230124	20.6098000958675	34.4091449146443	11.3367858779347	31.1892054735371	24.2654682738464	10.6335772080127	27.9387427342651	5.05601947049864	13.5011883230247	26.3224229623446	7.44346182050006	2.85310158940119	-0.22619259329246	14.8372414753278	1.3081040733557	1.96020843439525	0	0.217391304347826	31	2	5	1	0	1	2	1	3	4	2	8	6	1	0	1	4	6.8495	126.3439	4.55972078676441
CHEMBL1944937	CCOC(=O)[C@@H](C)NC(=O)N1C(c2ccc(OC)cc2OC(C)C)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	14.099973579967	-0.896850443077446	14.099973579967	0.159170057567944	0.268260899206344	598.527	565.263	597.179726516	216	0	0.327890036300141	-0.496623995066552	0.496623995066552	0.327890036300141	0.951219512195122	1.5609756097561	2.1219512195122	35.4967859730935	9.93515599295874	2.43506708978616	-2.3071517933149	2.45029651044873	-2.49254620402469	6.30434874931835	-0.144420074071471	1.90638752561614	1410.25567262566	29.6810693180157	23.5589584083686	25.0708163004055	19.6206312559777	13.3263887996398	14.0823177456582	9.76740766008803	10.640279221032	6.48113491958839	6.98508755026736	4.6141599526149	4.86613626795439	-3.75	1169668578.10023	30.2141603333205	13.274995855514	6.94481162408517	249.759238547295	19.5273774654065	29.418325110621	0	0	0	12.0004198002899	9.89231446348615	9.58907436814364	0	0	47.4673480543115	75.2200541929262	16.1116336959443	31.4259382143837	23.7996632295438	41.0379193665122	0	10.2166983348568	4.99240473263567	51.9244376739547	13.7166795057905	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	48.5984360395844	9.53140013787187	0	56.4689849321494	71.7224424857134	10.0452666274827	0	0	89.46	30.1259422877338	9.58907436814364	0	12.7108483522612	32.9433615715047	11.126902983394	0	62.2553840822789	44.1793097416893	5.31678860400633	42.4048733745009	16.7390687879592	12.433833945967	33.2350607626376	3.94390448732063	2.23719727306969	0.930793629930049	17.4657355126947	-0.159170057567944	7.32149219393218	1.57430568627906	0.32258064516129	41	1	8	0	1	1	3	0	3	6	1	10	9	0	0	0	4	6.99520000000001	160.1467	5.65757731917779
CHEMBL2071240	CCOC(=O)[C@H](CCSC)NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O	13.1569334215168	-0.73002472697323	13.1569334215168	0.079648421096834	0.295861729945157	423.575	390.311	423.207944156	162	0	0.328071792237032	-0.503819624075875	0.503819624075875	0.328071792237032	1.24137931034483	1.89655172413793	2.44827586206897	32.166364153013	9.8334825435977	2.36387367541556	-2.26319478926353	2.29749186901081	-2.42805350813556	7.98099111376336	-0.145089940824774	3.13448649756149	731.484655262215	22.1374637225752	18.2560397613209	19.0725363422486	13.6491721253399	9.93960439847821	11.3334512485956	7.41084861181175	8.39644717146524	4.80287465665023	5.44682520750961	3.12501100865496	3.59641552944599	-2.02	1264358.16431014	25.0170644922165	11.8546899863432	6.76879684135039	177.393712670884	15.1601789526471	6.04184082914796	5.75916487165618	11.5664898927299	0	5.96930528795185	9.58907436814364	4.79453718407182	11.7618849493911	0	18.5728618365938	64.8839425039601	5.57310453006927	17.877025807638	24.2270019008562	29.2976801300728	0	5.31678860400633	5.91790604616139	59.9229916963791	18.6155047547711	34.2515378817537	0	0	5.31678860400633	0	0	11.7618849493911	47.2996681594415	19.1204745060155	5.91790604616139	53.8811508672311	34.2515378817537	0	0	0	92.7	29.3368008814859	19.4901389470562	0	29.3680363838687	18.5944968525988	6.42082162292601	12.4968417297599	18.6856221490817	27.0269807825833	11.3928087108402	4.73686295380005	5.11349701767211	1.57630549835751	38.0577068431516	13.3301101490234	1.47737703253937	-1.55369015920388	-0.73002472697323	5.8127122820228	9.24933939674366	0	0.590909090909091	29	2	6	1	0	1	0	0	0	7	2	7	11	0	0	0	1	3.8812	116.7535	4.18428946021104
CHEMBL2070181	CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H](CN)[C@@H]4O	12.9759858696565	-0.360315452569917	12.9759858696565	0.013291013164525	0.731813720722538	377.569	338.257	377.292994108	154	0	0.311576801631646	-0.465561035922771	0.465561035922771	0.311576801631646	1.11111111111111	1.81481481481482	2.48148148148148	16.5340245194179	9.3925459661185	2.70509226550591	-2.64551163254537	2.74648091478829	-2.6002105472877	5.76846545911275	-0.191113341096337	1.73802055130069	622.744718250638	19.6649259390002	17.7215293342413	17.7215293342413	12.6772868816645	11.2319267423097	11.2319267423097	11.0308338975565	11.0308338975565	9.93159218431445	9.93159218431445	8.8965585286499	8.8965585286499	-0.61	1057780.52942554	19.6954369318018	6.19167638221328	2.38040100218114	164.153844709197	15.5770578258029	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	20.2682960223073	93.418765666289	5.91790604616139	18.125838821658	14.6379275327126	5.96930528795185	0	0	45.1473474932335	85.1654881699189	13.1516383704255	0	0	0	5.73366747716219	0	0	0	30.3314374409664	9.53140013787187	39.4136800160713	79.0615217821706	0	0	0	0	72.55	0	9.90106457891253	0	39.6511395994487	24.9874504627483	38.5249297375561	12.841643245852	0	6.92373719969062	20.7712115990719	10.4705304309622	5.55054770828084	0	12.9759858696565	11.1388418814814	6.24489275658738	1.17447248729739	0	8.54710584953934	9.8681534471571	0	0.956521739130435	27	3	4	4	0	4	0	0	0	4	2	4	3	4	0	4	4	3.8982	105.8542	4.81502480930174
CHEMBL2070170	CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H](O)[C@H]4N	12.910430314101	-0.394860192533804	12.910430314101	0.003523544448643	0.734650499646868	363.542	326.246	363.277344044	148	0	0.31157680172884	-0.465561035922647	0.465561035922647	0.31157680172884	1.11538461538462	1.80769230769231	2.5	16.5340257804177	9.39895824059167	2.70423041873521	-2.64035101248362	2.73011644246756	-2.60475673423179	5.76848285692454	-0.195826035146117	1.72649180621277	608.194780246158	18.9578191578136	17.0144225530547	17.0144225530547	12.1392820792037	10.7487634947153	10.7487634947153	10.7144219879301	10.7144219879301	9.57796806318538	9.57796806318538	8.38731558071795	8.38731558071795	-0.61	633654.912563084	18.7393928786647	5.69850586658539	2.11889429446698	157.788902594801	15.5770578258029	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	20.2682960223073	81.4590187909797	11.4568312985447	18.125838821658	14.6379275327126	5.96930528795185	0	0	39.2294414470721	91.2073289990668	6.60688196451292	0	0	0	5.73366747716219	0	0	0	29.8285218642017	9.53140013787187	33.4957739699099	79.0615217821706	0	0	0	0	72.55	6.1039663877483	9.90106457891253	0	33.6711079946869	18.4426940568357	51.3665729834081	0	0	6.92373719969062	20.7712115990719	10.4705304309622	5.51999215272529	0	12.910430314101	11.230618083666	6.29567754967128	0.821691402641303	-0.103999159593947	8.12485592771059	9.20073372907856	0	0.954545454545455	26	3	4	4	0	4	0	0	0	4	2	4	2	4	0	4	4	3.6506	101.2852	4.59550838224131
CHEMBL2070043	CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H](O)[C@H]4O	12.890430314101	-0.617082414756026	12.890430314101	0.028214902473335	0.733606584469492	364.526	328.238	364.261359632	148	0	0.311576801728923	-0.465561035922647	0.465561035922647	0.311576801728923	1	1.69230769230769	2.38461538461538	16.5340635089116	9.39895829658319	2.70874765548521	-2.63968278295688	2.73243734966331	-2.6033672402399	5.76846920669978	-0.196826321320851	1.72649180621277	604.949667748322	18.9578191578136	16.8842858793651	16.8842858793651	12.1392820792037	10.6736290511291	10.6736290511291	10.6334758749071	10.6334758749071	9.44618369130117	9.44618369130117	8.31205403576792	8.31205403576792	-0.61	633654.912563084	18.7393928786647	5.69850586658539	2.11889429446698	157.243245649984	14.9499177434815	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	20.2682960223073	81.4590187909797	5.41499046939678	24.2298052094063	19.7444549275533	5.96930528795185	0	0	33.4957739699099	91.2694545576672	6.60688196451292	0	0	0	0	0	0	0	34.9971748176428	9.53140013787187	33.4957739699099	79.0615217821706	0	0	0	0	66.76	17.6229232448934	15.0075919737532	0	22.2142766961422	18.4426940568357	51.3665729834081	0	0	6.92373719969062	20.7712115990719	4.73686295380005	5.49999215272529	0	12.890430314101	21.8832099651474	-0.665945685857753	0.676183718085999	0	6.73632130578356	8.97980823001453	0	0.954545454545455	26	2	4	4	0	4	0	0	0	4	2	4	2	4	0	4	4	3.6842	99.3166000000001	4.05769424710411
CHEMBL2070179	CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)C=C(C=O)[C@@]3(CC[C@@H]21)C4	12.9163742441421	-0.3660404856387	12.9163742441421	0.004720030759218	0.521329521168899	358.522	324.25	358.250794948	144	0	0.311576804871849	-0.465561035914206	0.465561035914206	0.311576804871849	1.15384615384615	1.88461538461538	2.57692307692308	16.5340056456962	9.39305527569436	2.66498029908106	-2.64069060939212	2.72909719493001	-2.59173153012896	5.78557907211837	-0.184900571998621	1.74695626419001	666.364081794974	18.7946824509971	16.898106978829	16.898106978829	12.2397298256038	10.5982753332918	10.5982753332918	10.3843077543435	10.3843077543435	8.98991367863814	8.98991367863814	8.06771962180009	8.06771962180009	-1.12	701977.482357338	18.2529675654424	5.68815152185815	2.1802346508772	157.491639327848	4.73686295380005	6.28616052312956	0	0	0	5.96930528795185	9.58907436814364	0	0	0	26.3443161291411	87.0321233210489	5.41499046939678	12.0218724339097	14.3259373219437	12.2554658110814	0	0	33.4957739699099	79.0615217821706	6.60688196451292	11.6491246369032	0	0	0	0	0	0	18.8623477755943	14.3259373219437	33.4957739699099	79.0615217821706	11.6491246369032	0	0	0	43.37	0	9.58907436814364	0	27.629267165539	18.4426940568357	43.9633731678289	19.262464868778	0	6.92373719969062	26.8472317059058	4.73686295380005	5.52593608276644	0	24.9008161893405	0	1.10514749987333	0.899266043608801	0	12.2828121456916	9.28602203871932	0	0.826086956521739	26	0	3	4	0	4	0	0	0	3	0	3	3	3	0	3	4	5.0877	101.45	4.39426410612325
CHEMBL4082128	CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)nn2ccccc12	12.5267866244039	-0.351077866204129	12.5267866244039	0.328761813905386	0.498243507326205	342.398	324.254	342.136827816	128	0	0.342143630222943	-0.462276166655938	0.462276166655938	0.342143630222943	0.884615384615385	1.53846153846154	2.26923076923077	16.5323372417557	10.00926070346	2.21383314265183	-2.05191703802114	2.2887558298836	-2.05278579709897	6.02997476662386	0.052928326411585	1.81071298762884	1050.65722215941	17.9325106525018	14.4235840525793	14.4235840525793	12.7751882454787	8.58016863365603	8.58016863365603	5.91790060556541	5.91790060556541	4.28498904622015	4.28498904622015	3.05644050684094	3.05644050684094	-3.4	1698527.3028565	16.0892578125	6.84267669981188	2.86027555696916	151.221747148929	4.73686295380005	11.2573794865455	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	0	60.6636706846161	30.1833743200078	11.7602950633101	12.1235826821292	9.53140013787187	11.4860060055681	0	9.61407970191666	0	6.92373719969062	6.60688196451292	84.5566998848494	0	22.3842824699395	0	0	0	0	22.1902669543814	4.73686295380005	0	17.2817258754594	78.9932483931524	0	27.9009831875557	0	43.6	0	4.79453718407182	0	5.96930528795185	17.8642614510584	22.2070551927072	0	11.4391350933062	66.8605142562292	17.2314159452243	4.73686295380005	6.97228186684581	0	12.5267866244039	4.60448633156967	5.03625867193373	-0.351077866204129	23.9124366485936	1.83323134500714	2.13226304451701	0	0.090909090909091	26	0	4	0	0	0	2	2	4	4	0	4	4	0	0	0	4	4.845	102.0205	4.45469288353418
CHEMBL4060233	CCOC(=O)c1c(-c2ccc(C(=O)OC)cc2)nn2ccccc12	12.3857420881321	-0.425236625514403	12.3857420881321	0.281473607744803	0.690119964562521	324.336	308.208	324.111006992	122	0	0.342143630223417	-0.465417519164367	0.465417519164367	0.342143630223417	1.08333333333333	1.83333333333333	2.5	16.5334137650176	10.0468120130889	2.21656670665585	-2.04163678868278	2.27013478895879	-2.05634251124981	6.0314726929325	0.052798263976967	2.12773889656073	897.027689662859	17.1040835277556	13.3533292875589	13.3533292875589	11.651397005391	7.4859816120608	7.4859816120608	5.04345682557817	5.04345682557817	3.59896431088299	3.59896431088299	2.48732136851423	2.48732136851423	-3.15	413801.768911045	15.7345625308237	6.53600645431821	2.73633083856036	138.169604501209	9.4737259076001	11.2573794865455	0	0	0	11.9386105759037	0	14.1044722617593	5.09868180830104	0	18.1991012053848	31.1892054735371	11.7602950633101	24.7968317151037	19.0628002757437	17.45531129352	0	9.61407970191666	0	6.92373719969062	13.7166795057905	59.7883160342384	0	11.2573794865455	0	0	0	0	35.2693697836108	9.4737259076001	0	27.6397145512283	48.6614130508444	0	16.7740802041617	0	69.9	11.9386105759037	9.58907436814364	0	6.60688196451292	22.3375316958587	5.563451491697	7.10979754127753	41.9014469387658	18.1991012053848	5.09868180830104	9.4737259076001	11.4951939547245	0	23.9321189554793	4.48057815255732	2.73558641975309	-0.839896260845936	12.224447297782	1.76823134500714	2.03983594946753	1.33057085274167	0.166666666666667	24	0	6	0	0	0	1	2	3	6	0	6	4	0	0	0	3	2.9646	87.924	4.54668165995296
CHEMBL4103011	CCOC(=O)c1c(-c2cccc(Br)c2)nn2ccccc12	12.3115767904384	-0.353078231292517	12.3115767904384	0.334256975938524	0.67559387907064	345.196	332.092	344.016039756	106	0	0.342143635792982	-0.46227616664118	0.46227616664118	0.342143635792982	1.28571428571429	2.14285714285714	2.9047619047619	79.9187311391501	10.0699235493046	2.21357024669042	-2.03328011077553	2.28265020029619	-2.05272784072049	9.10301060012122	0.052929186734657	2.25958658211128	810.897120710367	14.8196264773794	11.4147971796404	13.0007937187551	10.2027086004072	6.60846726763769	7.40146553719504	4.4848722811161	5.40054780990779	3.11758397958075	3.61083561829779	2.24106870808167	2.64030711557214	-2.14	94545.9972449139	13.8253453742201	5.69399377940996	2.56383087072258	130.032200548506	4.73686295380005	11.2573794865455	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	0	34.1290451033342	31.1892054735371	16.2330145791425	12.1235826821292	9.53140013787187	27.4159499035175	0	9.61407970191666	0	6.92373719969062	6.60688196451292	58.6975840583738	0	11.2573794865455	0	0	0	15.9299438979493	22.1902669543814	4.73686295380005	0	17.2817258754594	53.1341325666768	0	16.7740802041617	0	43.6	0	4.79453718407182	0	5.96930528795185	17.8642614510584	15.5528717251457	0	11.4391350933062	48.6614130508444	21.0286257062504	4.73686295380005	7.81660531882506	3.44485174162257	12.3115767904384	4.52235260770975	2.73477182539683	-0.353078231292517	13.3256429122575	1.81899175642479	2.12828527861762	0	0.125	21	0	4	0	0	0	1	2	3	4	0	5	3	0	0	0	3	3.9405	84.2845000000001	4.52143350440616
CHEMBL4086584	CCOC(=O)c1c(-c2cccc(Cl)c2)nn2ccccc12	12.2903094293273	-0.380856009070295	12.2903094293273	0.317453135060609	0.690450642118089	300.745	287.641	300.066555336	106	0	0.342143637609464	-0.462276166636374	0.462276166636374	0.342143637609464	1.28571428571429	2.14285714285714	2.9047619047619	35.4956914055766	10.0691631242715	2.21385668091223	-2.03253810387361	2.28141269800596	-2.05267650838798	6.30454127948767	0.052929118246522	2.25958658211128	810.897120710367	14.8196264773794	11.4147971796404	12.1707261256589	10.2027086004072	6.60846726763769	6.98643174064692	4.4848722811161	4.92130806158809	3.11758397958075	3.35268108236849	2.24106870808167	2.43135655622087	-2.33	94545.9972449139	13.6438351579138	5.57792482048063	2.49877723993744	126.467919169747	4.73686295380005	11.2573794865455	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	0	29.8000410956173	31.1892054735371	16.7829283770514	12.1235826821292	9.53140013787187	23.0869458958006	0	9.61407970191666	0	6.92373719969062	6.60688196451292	59.2474978562827	0	11.2573794865455	0	0	0	11.6009398902325	22.1902669543814	4.73686295380005	0	17.2817258754594	48.6614130508444	5.02263331374133	16.7740802041617	0	43.6	0	4.79453718407182	0	5.96930528795185	28.403595482416	5.563451491697	0	29.7687128018425	30.331835342308	5.09868180830104	16.3378028440326	6.83064814814815	6.03578023956496	12.2903094293273	5.08117821974469	2.52967151675485	-0.380856009070295	12.8287848446992	1.79772439531368	2.09787032662859	0	0.125	21	0	4	0	0	0	1	2	3	4	0	5	3	0	0	0	3	3.8314	81.5945000000001	4.53313237964589
CHEMBL2386577	CCOC(=O)c1c(N)[nH]c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	12.4559684779262	-0.470913398281122	12.4559684779262	0.257731481481481	0.599003866681299	375.255	359.127	374.058883112	128	0	0.342032612308767	-0.462276707329451	0.462276707329451	0.342032612308767	1	1.52	2.04	35.4967842600641	9.97348490491749	2.24489338431723	-2.08453450844271	2.38602901253993	-2.07360538805468	6.30586482028544	0.052849931817045	2.24258707520102	900.423569884979	17.9743270157587	13.4756847308394	14.9875426228763	12.0072390530475	7.7134042239411	8.46933316995955	5.39793136471391	6.27080292565788	3.77435602233831	4.27830865301728	2.67291141860916	2.92488773394864	-2.43	538206.346491066	17.3948839750671	7.21358241763974	3.50183427750782	155.071068776156	15.4545089519094	11.381314269532	0	0	0	5.96930528795185	0	4.79453718407182	0	0	47.4673480543115	42.3161084569311	15.6087181191797	12.3008099593614	9.53140013787187	34.9890478462519	0	4.98397852094721	0	6.92373719969062	12.3405494416751	64.1396546668725	0	22.3842824699395	5.73366747716219	5.81786277783503	0	23.201879780465	17.560165773412	4.73686295380005	0	17.2817258754594	48.5309365476929	10.0452666274827	22.3842824699395	0	68.11	5.96930528795185	4.79453718407182	0	12.4247447423479	21.1721696108766	16.8208309782425	0	31.1892054735371	24.2654682738464	4.98397852094721	33.6724102114273	5.17685527245878	11.9696542520564	15.5582740807228	1.23603932565017	9.47949117815851	-0.21318191679964	14.498617707371	0	2.01647232260418	0	0.105263157894737	25	3	4	0	0	0	2	1	3	3	2	6	4	0	0	0	3	5.4144	102.0536	4.79209646961395
CHEMBL3359969	CCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)n2c(C)cccc12	13.4173630794911	-0.472646271343962	13.4173630794911	0.248161084084328	0.447191424548681	397.427	374.243	397.152537456	152	0	0.339840794336543	-0.492689909410892	0.492689909410892	0.339840794336543	0.96551724137931	1.62068965517241	2.17241379310345	16.5359563794136	10.0615694969036	2.24127986931498	-2.13660880650698	2.38577605312584	-2.07841358595986	6.11545568043119	0.052851872823258	2.21170873516524	1057.33628333555	21.1290275541379	17.0679117346074	17.0679117346074	13.9594574178814	9.09215979523965	9.09215979523965	6.29467790358642	6.29467790358642	4.63794382735058	4.63794382735058	3.32228104210795	3.32228104210795	-3.48	3705968.90491276	20.259314325311	8.26144902058043	3.5101962112672	168.303419754061	23.348146421462	0	11.4990236665678	11.5327567796488	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	6.06636706846161	44.1793097416893	11.2573794865455	44.7103547925072	28.5365261833438	17.2692509519331	0	4.40069460626179	0	13.8474743993812	27.9362745883455	58.9129613838606	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	44.0895194289241	4.73686295380005	6.92373719969062	39.0275705409252	36.3982024107697	0	5.51670071761626	0	75.47	5.96930528795185	9.58907436814364	0	12.3901269108779	39.5860671957104	5.69392799484846	21.3293926238326	35.5899000797989	19.0564713366138	0	18.9474518152002	22.9362592204452	0	25.8407679625135	0	2.45130687305787	0.384632904406535	10.2250361184164	0	3.85659253712308	4.47207105070408	0.272727272727273	29	0	7	0	0	0	1	2	3	7	0	7	7	0	0	0	3	3.68122	107.621	6.91364016932525
CHEMBL3359970	CCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)n2ccc(C)cc12	13.3500685783573	-0.472646271343962	13.3500685783573	0.248161084084328	0.447191424548681	397.427	374.243	397.152537456	152	0	0.339840782239399	-0.492689909410901	0.492689909410901	0.339840782239399	0.96551724137931	1.62068965517241	2.17241379310345	16.5359546007989	10.0626461205273	2.23604836525302	-2.13375239418214	2.38526988453564	-2.06602320250475	6.11475689224487	0.052851853696115	2.18484197477901	1057.33628333555	21.1290275541379	17.0679117346074	17.0679117346074	13.9426206654758	9.08209368849831	9.08209368849831	6.36619756362237	6.36619756362237	4.58187201211997	4.58187201211997	3.21085599994666	3.21085599994666	-3.48	3583852.99783322	20.259314325311	8.26144902058043	3.63118690281909	168.303419754061	23.348146421462	0	11.4990236665678	11.5327567796488	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	0	49.7427612333863	11.7602950633101	44.7103547925072	28.5365261833438	17.2692509519331	0	4.40069460626179	0	13.8474743993812	27.9362745883455	58.9129613838606	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	44.0895194289241	4.73686295380005	6.92373719969062	38.8970940377737	36.5286789139211	0	5.51670071761626	0	75.47	5.96930528795185	9.58907436814364	0	12.3901269108779	39.5860671957104	5.563451491697	21.3293926238326	35.7203765829503	19.0564713366138	0	18.9474518152002	22.8518218331038	0	25.7734734613798	0	2.58863576390407	0.377449858476195	8.43752341059881	1.76251322751323	3.90691739030688	4.46833172138395	0.272727272727273	29	0	7	0	0	0	1	2	3	7	0	7	7	0	0	0	3	3.68122	107.621	6.01055018233331
CHEMBL3359977	CCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)n2cccc(C#N)c12	13.381861851222	-0.609590715788406	13.381861851222	0.143325617283951	0.437005911799605	408.41	388.25	408.13213636	154	0	0.339889173290821	-0.492689909410901	0.492689909410901	0.339889173290821	1.06666666666667	1.73333333333333	2.26666666666667	16.5359645094785	10.0622386240893	2.2489430436601	-2.13370527908635	2.38595099161417	-2.06771794604457	6.11863674645584	0.052847885167881	2.23975030306412	1147.31497328161	21.8361343353244	17.0151253301074	17.0151253301074	14.4974622203422	9.061683550392	9.061683550392	6.15913807037235	6.15913807037235	4.56511769698758	4.56511769698758	3.24846476427562	3.24846476427562	-3.99	6365759.85665663	20.7367894454485	8.57271672576633	3.41525666389261	172.69599943553	23.348146421462	6.06922131279227	11.4990236665678	11.5327567796488	0	5.96930528795185	4.79453718407182	4.79453718407182	5.26189155473849	0	0	37.2555725419987	11.7602950633101	50.2738062842042	28.5365261833438	17.2692509519331	5.26189155473849	4.40069460626179	0	6.92373719969062	27.9362745883455	58.9129613838606	0	23.317756812644	14.2105888614001	0	17.2485354998517	0	44.0895194289241	4.73686295380005	11.3311128675308	38.8970940377737	36.5286789139211	0	5.51670071761626	0	99.26	11.7525502343168	14.8509659228821	0	28.9911644344524	22.765236217468	0	43.9291884354792	25.2533149082269	0	6.06922131279227	18.9474518152002	22.5635080165558	0	25.8527081552573	9.48358967025269	1.17094817415029	0.000799477632092	9.7493573947664	1.61519841269841	1.85158949269544	4.37896787265821	0.227272727272727	30	0	8	0	0	0	1	2	3	8	0	8	7	0	0	0	3	3.24448	107.599	6.63827216398241
CHEMBL4282105	CCOC(=O)c1ccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)cc1	11.7536588437016	-0.362519144999113	11.7536588437016	0.029711312425121	0.384680054309848	421.453	398.269	421.163770836	160	0	0.337609752524902	-0.492846692319912	0.492846692319912	0.337609752524902	1.09677419354839	1.87096774193548	2.54838709677419	16.533004922797	10.1497082527531	2.09722776391031	-2.09841054947251	2.28875086721869	-2.04503907533345	5.91224719850396	-0.112131355086988	1.66153648510124	1086.84633150403	22.2169677028779	17.5705984930885	17.5705984930885	14.9947335982915	9.68105175671636	9.68105175671636	6.56474880463605	6.56474880463605	4.25754412579174	4.25754412579174	2.72776482712233	2.72776482712233	-3.94	11211163.7641872	21.7613280068435	10.1979917143755	5.78634116771449	179.599482423931	14.2105888614001	12.3008099593614	17.2822686129328	0	0	5.96930528795185	4.79453718407182	9.47634011921701	0	5.09868180830104	17.3557722709504	61.8851484086818	0	31.1643608437841	23.7996632295438	17.8285703411507	0	14.9938698391011	0	20.4543563638942	13.7166795057905	71.5582641359207	0	17.1864099412514	9.4737259076001	0	11.4990236665678	0	40.4630995792083	16.1382821023848	0	35.4628425616955	54.7374331576782	0	11.7634063815174	0	92.54	0	9.58907436814364	0	18.3594321988297	29.3632851176262	11.2508377663806	12.9997573065245	67.38640376533	6.06636706846161	10.3120669039559	14.2105888614001	17.7894482387649	0	22.8508057648802	8.22864835097172	2.6829965812244	0.708197759245589	12.2849421996208	4.95450287051594	3.78131635886527	1.55247520924461	0.217391304347826	31	0	8	0	0	0	2	1	3	8	0	8	9	0	0	0	3	3.6338	114.3565	4.22753159694672
CHEMBL600253	CCOC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1	12.4297354306481	-0.365534324422797	12.4297354306481	0.203500705710302	0.436019268663411	340.375	320.215	340.13107374	130	0	0.337607850118035	-0.496738587885134	0.496738587885134	0.337607850118035	1	1.72	2.32	16.5323821436463	10.0663596003447	2.1101439867607	-2.0747920331962	2.24507351969878	-2.03588319636338	6.08508187655243	0.052596107300671	2.16002785436387	775.173564171041	18.2338400397525	14.4445006562125	14.4445006562125	12.0832486579691	7.80298390215021	7.80298390215021	5.10627677469283	5.10627677469283	3.5210797578402	3.5210797578402	2.21305330155368	2.21305330155368	-3.08	412750.185495211	18.2614258259246	8.68283159478452	4.69918863779664	146.382111097158	14.2105888614001	11.4990236665678	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	18.2087542437571	48.8950441405296	0	31.953380030462	23.7996632295438	17.8285703411507	0	0	0	6.92373719969062	20.826477047068	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	32.5790272813848	4.73686295380005	0	33.2031660429252	48.5405895860652	0	6.07602010683388	0	61.83	0	9.58907436814364	0	11.7525502343168	29.2328086144747	5.563451491697	20.295615189389	55.4643267857558	0	0	14.2105888614001	15.3028135775339	0	24.0476472894071	0	1.68453393946855	0.490639477237325	11.8720885694608	3.13179358780549	2.0881237332254	3.04902649252806	0.2	25	0	5	0	0	0	2	0	2	5	0	5	7	0	0	0	2	3.7766	95.309	5.24412514432751
CHEMBL398233	CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1	12.0898586267228	-0.527772965603954	12.0898586267228	0.021991871013787	0.820135266884421	346.368	332.256	346.073575928	124	0	0.337609731069679	-0.462391311518811	0.462391311518811	0.337609731069679	1.33333333333333	2.08333333333333	2.75	32.1666948868279	10.1693435960067	2.34329042686586	-2.08368300014423	2.30973769958339	-2.2448861044938	8.0047165263259	-0.11563171655556	1.56585086323269	787.026669095692	17.1040835277556	12.76119741633	13.5776939972578	11.579718698119	7.26116709577866	8.14081990703356	4.94926880763151	6.11915503342598	3.29891522238733	4.44089850314944	2.18994054932444	3.2247477545708	-2.68	388637.398002602	16.1874155386023	6.83168702775228	3.30109906293579	141.135226149327	10.0536515578064	11.5772581047467	5.15643648182071	5.90717972935151	5.90717972935151	5.96930528795185	9.58907436814364	9.77851570501903	9.78048474344623	0	11.7618849493911	31.1892054735371	12.1082078976096	12.1703334562099	19.1204745060155	35.2329359707295	0	14.7644632643934	0	23.7509333344195	11.9236705685193	36.156239840308	0	0	5.31678860400633	5.68738627468356	0	11.7618849493911	44.4049480055434	9.53140013787187	0	28.4970846824573	35.7492248304317	0	0	0	103.18	11.219243317934	14.3836115522155	0	18.235181081629	23.0141562127142	0	22.7710079593008	31.1892054735371	0	15.3994489332546	4.73686295380005	6.09689003340196	1.21943838810382	39.6363220067247	6.48911210047168	0.95113855520782	-0.957365702995281	6.36706092004703	1.32916106935095	2.03490929635396	0	0.266666666666667	24	1	8	0	1	1	1	1	2	8	1	9	5	0	0	0	3	1.5981	85.9387	4.7399999662555
CHEMBL3754257	CCOC(=O)c1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1	12.6201492432572	-0.369980123523042	12.6201492432572	0.088157218828735	0.383958554887925	495.583	466.351	495.227039788	188	0	0.337609731069773	-0.462391311518811	0.462391311518811	0.337609731069773	0.837837837837838	1.51351351351351	2.21621621621622	16.532172778279	10.0429211826323	2.22479641789175	-2.34871159692043	2.3117246769522	-2.48608647842389	6.00006251909772	-0.116932529880513	1.2027083628575	1384.09875077489	25.6143089283765	20.7617934399758	20.7617934399758	18.1185248383792	12.4730680421631	12.4730680421631	8.89301559714931	8.89301559714931	6.4338660280374	6.4338660280374	4.5580117875874	4.5580117875874	-4.3	350215504.292226	24.3968720533971	11.1777637688046	5.59414003028915	215.419772423307	14.9535612886569	5.69392799484846	5.81786277783503	5.90717972935151	0	5.96930528795185	9.6944469149223	4.79453718407182	0	10.1973636166021	54.5973036161545	31.1892054735371	48.2023118189605	18.7150898621225	14.3259373219437	34.1541824987515	0	15.0972733474526	0	6.92373719969062	49.5473623289326	84.4262233816979	0	11.2573794865455	10.2166983348568	11.5052490525186	0	0	66.3044223588317	9.53140013787187	0	17.2817258754594	78.8627718900009	0	22.029827915475	0	87.66	0	9.58907436814364	0	11.8764850173034	24.4024761368061	54.0267163169604	0	31.1892054735371	30.331835342308	49.5794399561558	4.73686295380005	4.99440967017244	0	28.7898857704374	14.2837839225038	3.03702667950383	0.417855401451438	25.0922966106533	0	5.38474194527778	0	0.241379310344828	37	1	8	0	1	1	3	1	4	7	1	8	7	0	1	1	5	4.2342	144.6552	5.6345120151091
CHEMBL4645173	CCOC(=O)c1ccc(Nc2nnc(Cl)c(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1	11.7757913737029	-0.388616936322789	11.7757913737029	0.071259936861454	0.450218233529146	459.89	437.714	459.130946484	168	0	0.337609731077594	-0.492633542601906	0.492633542601906	0.337609731077594	0.9375	1.59375	2.15625	35.4956973995496	10.181884146595	2.15311964727129	-2.1498714602049	2.4044468936036	-2.05707668911189	6.31285505858094	0.052613644683344	1.81331337811959	1069.4336291886	23.087211190881	17.9320551081527	18.6879840541712	15.481426805736	9.50062468426231	9.87858915727153	6.23666244362849	6.5946755310788	4.22527005103411	4.47986948936112	2.76863117253428	2.89593089169779	-3.79	14094590.4170389	22.8854111487709	10.4913621674011	5.27212309476488	189.381335341418	29.5810290232129	0	22.4699962612956	11.6978511142704	0	5.96930528795185	0	4.79453718407182	4.98397852094721	10.1973636166021	11.6009398902325	31.1892054735371	23.5075066862903	33.4997260800425	23.741988999272	40.711219786373	0	15.1813421375493	0	6.92373719969062	38.5698517963582	47.1147637193595	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	11.6009398902325	49.0869220138467	4.73686295380005	0	17.2817258754594	36.3982024107697	5.15310981689279	0	0	116.72	0	4.79453718407182	0	22.8886171636662	40.7936415054287	0	21.3293926238326	43.3219396104603	0	25.8149193455619	30.5483917054327	21.0252359550299	6.17534162272893	16.1469081765229	14.0396290997601	1.68504799680562	1.468736399799	10.1037068521525	0	2.06275825578228	4.57041341919657	0.238095238095238	32	2	10	0	0	0	2	1	3	10	2	11	9	0	0	0	3	4.2147	119.8989	4.23321548450214
CHEMBL4168969	CCOC(=O)c1cn(CC(=O)Nc2c(C(C)C)ccc3c2CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)OC)nn1	13.1640467145689	-0.567022391025419	13.1640467145689	0.069009204492818	0.549485938729088	510.635000000001	472.331	510.284220316	200	0	0.360026391684573	-0.468587118458705	0.468587118458705	0.360026391684573	1.21621621621622	1.97297297297297	2.64864864864865	16.5342806140198	9.49334482827761	2.55558500070147	-2.53911256965217	2.58351882809849	-2.52406282776375	5.92918694465544	-0.160872288880476	1.65346171645689	1205.17457502211	26.9574546788841	22.7193810530731	22.7193810530731	17.5449149610478	13.1652309180373	13.1652309180373	11.0519426405426	11.0519426405426	8.4408044225538	8.4408044225538	6.68983120018782	6.68983120018782	-3.23	152063703.949518	26.822341255897	10.2629705477439	4.75588416257052	217.8325312555	14.7905145116064	6.54475640591258	5.69392799484846	5.90717972935151	0	11.9386105759037	9.58907436814364	9.47634011921701	0	5.09868180830104	44.538152454576	73.4719179278958	5.68738627468356	25.3285135468003	23.8573374598156	23.5331765799388	0	14.9938698391011	11.3328965155582	84.6004470345539	19.0334681097968	40.7138601784757	0	0	5.31678860400633	5.68738627468356	0	0	46.5563396501468	37.4433687739791	11.3328965155582	93.3986981903298	18.3295777085363	0	0	0	112.41	11.3842957573486	14.3836115522155	0	47.9728539442969	0	48.9183973727076	23.5518955397328	6.92373719969062	0	55.456538443648	9.4737259076001	11.5407725242118	0	37.9498311768478	10.8975761201527	3.64736879304457	-0.56854528447105	4.32311350841005	5.8050779933935	10.4289441734784	1.47586099493221	0.607142857142857	37	1	9	2	0	2	1	1	2	8	1	9	7	1	0	1	4	4.4002	138.2762	4.81247927916354
CHEMBL4127666	CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)sc1C	13.0481553711781	-0.563069648050916	13.0481553711781	0.084260440287226	0.313887068915932	482.562	456.354	482.162390932	178	0	0.357660720975008	-0.461233078132874	0.461233078132874	0.357660720975008	1.11764705882353	1.85294117647059	2.58823529411765	32.1335776075658	10.0648450119402	2.27348647466601	-2.25299158105919	2.24935864201749	-2.39562972881152	7.15551921135391	-0.126834934976366	1.5303504719226	1255.52215762318	24.2419117292603	19.127629343537	19.9441259244647	16.3842491507593	11.2455391055802	12.0620356865079	8.06226764247956	9.26546255447427	5.69640906525326	6.58264277970164	4.06657908942029	4.88405142627901	-3.53	57302637.4631325	23.6222521629053	10.1673794224584	4.86243074124482	200.257050833384	19.5206609364482	6.54475640591258	10.8254864746878	5.90717972935151	11.6904246757164	5.96930528795185	14.3836115522155	9.77851570501903	0	11.3367858779347	18.1991012053848	39.1763063366209	35.0664285092206	12.1703334562099	23.9150116900873	50.9381789828749	0	14.450987899589	0	39.6546956740719	25.0131833803444	46.5968385257063	0	0	5.31678860400633	5.13155847983933	0	11.3367858779347	57.7142923689469	20.8706937278563	6.92373719969062	51.9098031168591	30.4623118454595	0	10.9029249320811	0	110.6	17.6597299636683	19.1781487362873	0	30.3161975863225	34.0011434174468	19.262464868778	11.3367858779347	47.710428555021	6.06636706846161	10.3007671249535	4.73686295380005	6.63158297328189	1.18343573363737	57.0123717567567	3.62171996972433	1.14010366822732	-1.96792380943385	7.18534950594981	4.41863764321617	4.77472255864026	0	0.375	34	1	9	0	1	1	1	2	3	8	1	10	7	0	1	1	4	3.41682	128.1367	5.08618614761628
CHEMBL4127954	CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)NC3CC3)c3ccccc32)sc1C	12.6913271398856	-0.634620266663535	12.6913271398856	0.075767807949405	0.306831021113186	454.508	432.332	454.131090804	166	0	0.357660720975008	-0.461233078132874	0.461233078132874	0.357660720975008	1.21875	1.96875	2.6875	32.1335774757306	10.0967845185526	2.28463442623306	-2.04727565701749	2.24962659294761	-2.32100418704435	7.15551646986393	-0.117120093996347	1.52145051107093	1224.3619902063	22.8276981668872	17.636445673667	18.4529422545948	15.3674123983537	10.2446484913191	11.0611450722468	7.45714215380212	8.66033706579684	4.97768796116848	5.86392167561685	3.31169652284781	4.12916885970653	-3.53	20735920.2333547	21.692584615366	8.91294439413096	4.54449264612885	187.317195117995	19.9375398096041	6.54475640591258	10.8254864746878	5.90717972935151	11.6904246757164	5.96930528795185	14.3836115522155	9.77851570501903	0	11.3367858779347	18.1991012053848	32.7554847136949	28.0187565265434	12.1703334562099	23.9150116900873	50.9381789828749	0	14.8678667727449	0	39.2757148802938	11.9236705685193	46.5968385257063	0	0	10.6335772080127	5.13155847983933	0	11.3367858779347	45.7667106554193	20.8706937278563	6.92373719969062	45.488981493933	30.4623118454595	0	10.9029249320811	0	119.39	17.6597299636683	19.1781487362873	0	41.4895968953097	15.7800721257824	12.841643245852	17.5336294495478	42.680042321019	0	15.6175557289599	4.73686295380005	6.58709894001717	1.1764454145529	54.3379125743064	6.27519121337708	1.08529284266252	-2.17257519330234	7.17736807674134	3.29198910994981	3.57461035502851	0	0.318181818181818	32	2	9	1	0	1	1	2	3	8	2	10	8	1	0	1	4	2.68292	118.8704	5.07058107428571
CHEMBL4128220	CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)Nc3ccccc3)c3ccccc32)sc1C	12.9324226614276	-0.770083229626498	12.9324226614276	0.12354659900385	0.218543196280754	490.541	468.365	490.131090804	178	0	0.357660720975008	-0.461233078132874	0.461233078132874	0.357660720975008	1	1.71428571428571	2.45714285714286	32.1335776643296	10.0945179729865	2.22844176757191	-2.04780953191816	2.24582923791547	-2.22521160683548	7.15552575825226	-0.116316684254547	1.52891565399002	1424.41867543763	24.9490185104468	19.0316331880525	19.8481297689802	16.8674123983537	10.8001603783195	11.6166569592472	7.52955629604085	8.73275120803557	5.09677686995337	5.98301058440174	3.54242909468156	4.35990143154028	-4.31	89330642.7995421	23.8350057844994	10.30841145804	5.27542660634406	204.285294134399	19.9375398096041	6.54475640591258	10.8254864746878	5.90717972935151	11.6904246757164	5.96930528795185	14.3836115522155	9.77851570501903	0	11.3367858779347	36.3982024107697	32.0465756047661	27.664301972079	12.1703334562099	23.9150116900873	56.6255652575585	0	9.55107816873857	0	20.3922308052938	17.2404591725256	76.9286738680143	0	0	10.6335772080127	10.8189447545229	0	11.3367858779347	39.7248698262713	20.8706937278563	6.92373719969062	32.647338248081	60.7941471877676	0	10.9029249320811	0	119.39	23.5669096930198	19.1781487362873	0	29.5405763368103	21.4674584004659	0	17.5336294495478	73.0118776633271	0	15.6175557289599	4.73686295380005	6.57429373991425	1.16577201896192	55.0251493249441	6.10200796275807	1.48919891373505	-2.42603510615184	15.7186318936113	1.49434250687317	3.52330541202062	0	0.16	35	2	9	0	0	0	2	2	4	8	2	10	8	0	0	0	4	4.04302	132.7774	5.21467016498923
CHEMBL1824796	CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C	12.9797046008506	-3.86863719057284	12.9797046008506	0.060069348790939	0.682624813423462	377.393	361.265	377.073321832	136	0	0.374042589944344	-0.460121521261575	0.460121521261575	0.374042589944344	1.19230769230769	1.88461538461538	2.53846153846154	32.2332717117911	10.1280530788176	2.19935265499429	-2.07796111114606	2.29022936714783	-2.12347343288425	7.92330997553088	0.049124820062601	1.94893521016892	1070.90456300792	18.896976746569	14.0760128813063	14.8925094622341	12.3136989328432	7.8022434337694	9.28540668136379	5.5470140158443	7.22941625725381	3.77316477221525	5.17036373872458	2.5035676712187	3.55307471738507	-2.87	697156.050228812	17.9371517959377	6.79589714855297	3.40715301078954	149.17550038746	9.1540138908534	11.4002409826881	0	5.76024741887444	10.0232911534076	5.96930528795185	4.72209486445209	17.6027492160756	0	0	0	56.3120438786125	16.6370619808454	11.5023654400307	26.756763106929	32.64922707215	0	0	0	18.742957874899	11.328976828965	59.6054892308486	0	0	4.72209486445209	10.0778013223584	0	0	20.9939842367937	14.7601541072076	12.7409580407365	23.0419732943339	51.7772038918024	0	10.969244356107	0	85.61	21.8098172824053	17.6027492160756	0	17.2626128589051	22.2200821224876	12.1327341369232	18.1991012053848	25.9802085363045	0	4.72209486445209	9.1540138908534	50.6558766762223	0	11.8432015286666	0.59014739229025	1.28953446523748	-1.01303622078699	9.14914433961342	0	3.60376900932987	-3.86863719057284	0.166666666666667	26	1	6	0	0	0	2	1	3	5	1	8	5	0	0	0	3	3.85782	94.116	4.79860287567955
CHEMBL1824798	CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2c1C	12.9584697180086	-3.88590818426136	12.9584697180086	0.005894563072142	0.682624813423462	377.393	361.265	377.073321832	136	0	0.374042584605883	-0.460121521276023	0.460121521276023	0.374042584605883	1.19230769230769	1.88461538461538	2.53846153846154	32.2332717200406	10.1408397185374	2.21351270947239	-2.07754245307664	2.28618334722537	-2.1235537440724	7.9234061345548	0.049124428443769	1.98195393843718	1070.90456300792	18.896976746569	14.0760128813063	14.8925094622341	12.3136989328432	7.8022434337694	9.28540668136379	5.5470140158443	7.22941625725381	3.77521350525479	5.15418083847391	2.49052739534046	3.57495812371445	-2.87	705706.334217566	17.9371517959377	6.79589714855297	3.40715301078954	149.17550038746	9.1540138908534	11.4002409826881	0	5.76024741887444	10.0232911534076	5.96930528795185	4.72209486445209	17.6027492160756	0	0	0	56.3120438786125	16.6370619808454	11.5023654400307	26.756763106929	32.64922707215	0	0	0	18.742957874899	11.328976828965	59.6054892308486	0	0	4.72209486445209	10.0778013223584	0	0	20.9939842367937	14.7601541072076	12.7409580407365	23.0419732943339	51.7772038918024	0	10.969244356107	0	85.61	21.8098172824053	17.6027492160756	0	22.9499991335887	16.532695847804	12.1327341369232	30.331835342308	13.8474743993812	0	4.72209486445209	9.1540138908534	50.8641111067599	0	11.9025685726158	0.495402021919879	1.11684494028966	-1.02053678505591	9.23574156183564	0	3.54177676589643	-3.88590818426136	0.166666666666667	26	1	6	0	0	0	2	1	3	5	1	8	5	0	0	0	3	3.85782	94.116	5.06752623532285
CHEMBL2375376	CCOC(=O)c1sc(N2CCCC2)nc1Cl	11.538957388511	-0.379215797430083	11.538957388511	0.254953703703704	0.783730735187506	260.746	247.642	260.038626336	88	0	0.351129168838653	-0.461719517501214	0.461719517501214	0.351129168838653	1.5625	2.25	2.875	35.4956979384717	10.3935840452389	2.2203099213891	-2.1131820987728	2.31443160164423	-2.16450083309047	7.17562022017335	0.053178906435991	2.17087483375482	388.170790309015	11.5436055954405	9.03267044133347	10.6050959682797	7.71954535281284	5.30453665849731	6.49899771243427	3.5309988660689	4.86653276088512	2.41192921956795	3.89368053653316	1.65716876152675	2.88351424645024	-0.81	6980.66861330753	11.6688717671291	5.01368889599247	2.30029754965665	103.178345244738	9.63677268465053	0	15.1618154904334	0	0	5.96930528795185	0	9.77851570501903	0	0	22.9377257681672	19.7653804455426	13.0895128118252	6.60688196451292	9.53140013787187	34.0385895359584	0	4.98397852094721	0	19.7653804455426	24.5963045071885	10.0302570105941	0	0	4.89990973085048	5.13155847983933	0	22.9377257681672	30.6496785852371	4.73686295380005	0	29.4370648233158	0	5.15310981689279	0	0	42.43	0	4.79453718407182	0	11.1224151048446	11.4840291582142	18.2210712916645	24.1784291237868	6.92373719969062	0	9.88388825179769	16.3378028440326	4.91325302343159	7.2389345553036	18.3038134605694	1.07953987150416	0	-0.379215797430083	0	2.34511668556311	4.10966931216931	0	0.6	16	0	4	0	1	1	0	1	1	5	0	6	3	0	1	1	2	2.5734	64.5275	4.10790539730952
CHEMBL465705	CCOC(=O)n1c(-c2nn(-c3ccc(C)cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21	13.6704866186603	-0.583012022582729	13.6704866186603	0.198161199042055	0.38606982119988	464.485	444.325	464.1596885	172	0	0.419800915237174	-0.449165965529911	0.449165965529911	0.419800915237174	0.885714285714286	1.54285714285714	2.25714285714286	16.5480178208982	10.2070250888006	2.25487452570054	-2.11080621964487	2.27887208431656	-2.2866483096886	5.93887607178086	0.155060059674818	1.76561527599524	1811.26835362294	24.1037190488261	19.0433364558534	19.0433364558534	17.0628819457134	11.1911104656521	11.1911104656521	8.09652321872737	8.09652321872737	5.84659395936181	5.84659395936181	4.21721576909296	4.21721576909296	-4.79	186364555.857594	20.7913069003515	7.91004428112187	3.19992164529913	198.399587763884	4.73686295380005	0	17.1655097136161	0	0	11.7829834691419	0	28.5248256640912	9.78048474344623	0	41.9616539024667	50.2456768101509	0	34.3610711096615	9.53140013787187	33.8072201621712	0	28.7162360393938	0	13.8474743993812	6.60688196451292	88.8441368955117	0	17.2057187675319	5.68974339820347	4.79453718407182	0	0	41.4163580748451	4.73686295380005	6.92373719969062	12.4871886913876	77.5909420056112	0	44.9196988587647	0	96.31	6.09324007093842	9.58907436814364	0	23.8149578555648	33.4013663659163	5.563451491697	13.6495971891983	12.9901042681522	73.6537749527683	0	19.8035018039955	9.5358173524741	0	36.1447618776492	4.69401880196523	4.29209407207916	0.241497963382884	22.0959828410627	-0.583012022582729	3.9121724473028	0	0.115384615384615	35	0	9	0	0	0	3	3	6	9	0	9	3	0	0	0	6	4.36312	131.974	3.78225292673721
CHEMBL517495	CCOC(=O)n1c(-c2nn(-c3ccc(Cl)cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21	13.6375005075492	-0.60045922184811	13.6375005075492	0.185669417319504	0.360755563464613	484.903	467.767	484.105066084	172	0	0.419800915237174	-0.449165965529911	0.449165965529911	0.419800915237174	0.914285714285714	1.57142857142857	2.28571428571429	35.4956921451179	10.2917496201385	2.25504449864705	-2.10977940424513	2.28001748094721	-2.28643551157729	6.30135204176828	0.155060287650257	1.76561527599524	1817.38338155025	24.1037190488261	18.4213009288626	19.1772298748811	17.0628819457134	10.8800927021567	11.2580571751659	7.73739083977373	8.17382662024572	5.63924878369822	5.8912250990377	4.11354318126117	4.23953133893091	-4.5	186364555.857594	21.0613965483039	8.06712397946301	3.27777777777778	202.337911876369	4.73686295380005	0	17.1655097136161	0	0	11.7829834691419	0	28.5248256640912	9.78048474344623	0	35.8664081640789	55.4546737473835	5.02263331374133	34.3610711096615	9.53140013787187	45.4081600524037	0	28.7162360393938	0	6.92373719969062	6.60688196451292	88.303318717556	0	17.2057187675319	5.68974339820347	4.79453718407182	0	11.6009398902325	41.4163580748451	4.73686295380005	0	6.92373719969062	77.5909420056112	5.02263331374133	44.9196988587647	0	96.31	11.7829834691419	9.58907436814364	0	23.772391678129	32.7768224588899	0	13.6495971891983	49.3883066789219	30.331835342308	10.0826603292482	21.3217813649798	9.40841766111607	6.06456349941247	36.0548930504887	5.17897643588071	2.96762859446061	0.21543486324571	21.2379875951362	-0.60045922184811	1.91700196655207	0	0.08	35	0	9	0	0	0	3	3	6	9	0	10	3	0	0	0	6	4.7081	132.247	3.82448818663655
CHEMBL465886	CCOC(=O)n1c(-c2nn(-c3ccc(OC)cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21	13.708777513722	-0.59772353161242	13.708777513722	0.186734438988921	0.374565010516554	480.484	460.324	480.15460312	178	0	0.419800915237174	-0.496765866158181	0.496765866158181	0.419800915237174	0.888888888888889	1.55555555555556	2.25	16.5481220151199	10.2764624514576	2.25539849201418	-2.11251891027598	2.28073719825152	-2.28652216306471	5.93891319614518	0.155059374290665	1.74061661724757	1831.65732069669	24.8108258300126	19.4515847463173	19.4515847463173	17.6008867481742	11.3034829013478	11.3034829013478	7.95899935516519	7.95899935516519	5.88504564991195	5.88504564991195	4.25467324765823	4.25467324765823	-4.99	321813557.480516	21.5371143710967	8.34599582512158	3.22486825394651	203.513132993391	9.4737259076001	5.74951183328391	17.1655097136161	0	0	11.7829834691419	0	28.5248256640912	9.78048474344623	0	24.2654682738464	55.4546737473835	0	41.4708686509391	14.2682630916719	33.8072201621712	0	28.7162360393938	0	6.92373719969062	13.7166795057905	83.2806854038146	0	22.9552306008158	10.4266063520035	4.79453718407182	5.74951183328391	0	48.5261556161227	4.73686295380005	0	6.92373719969062	77.5909420056112	0	44.9196988587647	0	105.54	11.7829834691419	9.58907436814364	0	23.772391678129	33.5037009784325	0	13.6495971891983	50.4317371517378	36.3982024107697	5.09868180830104	19.4416829494945	14.7090196126758	0	36.1887508304807	4.67903155706727	3.01276065363142	0.863428386414012	21.4863546400096	-0.59772353161242	1.92118490205369	1.57052628261322	0.115384615384615	36	0	10	0	0	0	3	3	6	10	0	10	4	0	0	0	6	4.0633	133.789	3.83773438570198
CHEMBL465887	CCOC(=O)n1c(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21	13.6704866186603	-0.657086096656803	13.6704866186603	0.129365873265168	0.264420487721945	495.455	478.319	495.129116644	182	0	0.419800915237174	-0.449165965529911	0.449165965529911	0.419800915237174	0.945945945945946	1.59459459459459	2.27027027027027	16.6284290983662	10.2628138833378	2.2569957891936	-2.10875202195646	2.28098807447379	-2.28667355695445	5.93895501555396	-0.38443764697628	1.72942241303271	1918.17794235393	25.6810693180157	19.3070466322811	19.3070466322811	17.9735655482363	11.2798656350721	11.2798656350721	8.03448162436995	8.03448162436995	5.87315033520636	5.87315033520636	4.24680082556633	4.24680082556633	-5.39	454953361.202258	22.0979352791828	8.37440257708377	3.4186138762368	206.687621371987	4.73686295380005	0	17.1655097136161	0	5.68738627468356	11.7829834691419	10.1143182687656	28.5248256640912	9.78048474344623	0	24.2654682738464	43.3219396104603	12.1327341369232	39.2843821584792	14.4547111866895	39.4946064368547	0	28.7162360393938	0	6.92373719969062	6.60688196451292	93.3950036725802	0	17.2057187675319	5.68974339820347	10.4819234587554	0	0	46.3396691236628	4.73686295380005	10.1143182687656	6.92373719969062	77.5909420056112	0	44.9196988587647	0	139.45	16.7062945179596	19.7033926369092	0	35.1471642274962	22.066802870465	4.68180293514519	33.2332625278996	55.4546737473835	0	15.0666388501955	4.73686295380005	9.08421418325521	0	46.6197894351404	15.7043700404436	2.06262292967872	0.134831296716218	19.5448937148487	-0.657086096656803	1.83969782990727	0	0.08	37	0	12	0	0	0	3	3	6	11	0	12	4	0	0	0	6	3.9629	133.8914	3.90343756162586
CHEMBL515695	CCOC(=O)n1c(-c2nn(-c3ccccc3)c(=O)n3c2nc2ccccc23)nc2ccccc21	13.5855588975719	-0.583590534979424	13.5855588975719	0.198804964108897	0.403546640289775	450.458	432.314	450.144038436	166	0	0.419800915237174	-0.449165965529911	0.449165965529911	0.419800915237174	0.852941176470588	1.5	2.23529411764706	16.5480161612824	10.2939587613932	2.25433852853519	-2.10801239008903	2.27802660738411	-2.2862296771879	5.93882550233561	0.155060414958957	1.7790846386912	1764.59128669584	23.233475560823	18.120686725043	18.120686725043	16.669035095596	10.7804268631291	10.7804268631291	7.59652321872736	7.59652321872736	5.56881618158403	5.56881618158403	4.10044640660544	4.10044640660544	-4.79	131580271.730927	19.8623934694671	7.66218764069976	2.90539744979055	192.034645649488	4.73686295380005	0	17.1655097136161	0	0	11.7829834691419	0	28.5248256640912	9.78048474344623	0	42.4645694792313	43.3219396104603	0	34.3610711096615	9.53140013787187	33.8072201621712	0	28.7162360393938	0	6.92373719969062	6.60688196451292	89.3470524722762	0	17.2057187675319	5.68974339820347	4.79453718407182	0	0	41.4163580748451	4.73686295380005	0	6.92373719969062	83.6573090740728	0	44.9196988587647	0	96.31	6.09324007093842	9.58907436814364	0	23.8149578555648	33.4013663659163	0	13.6495971891983	31.1892054735371	54.5973036161545	10.0826603292482	9.72084147474726	9.49839458411157	0	35.994126660727	4.66435137944067	3.22059870244394	0.240404856386999	23.6934449167255	-0.583590534979424	1.93893610181038	0	0.08	34	0	9	0	0	0	3	3	6	9	0	9	3	0	0	0	6	4.0547	127.237	4.42596873227228
CHEMBL517007	CCOC(OCC)c1cccc(/C=C/C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)c1	12.3739507662952	-0.416959206851884	12.3739507662952	0.036005047378206	0.447255776790833	398.543	364.271	398.245709568	158	0	0.183277038772715	-0.388754004909987	0.388754004909987	0.183277038772715	1.20689655172414	1.86206896551724	2.51724137931034	16.6768388891791	9.71423451192531	2.30376422198925	-2.34944345797361	2.40363493588688	-2.26708730450412	6.01842249919025	-0.139838257038548	2.11775724488647	779.768022844199	21.440946820939	18.273888283534	18.273888283534	13.7792240902326	10.4071777476714	10.4071777476714	8.01681171537847	8.01681171537847	5.36982337303306	5.36982337303306	3.67101102175218	3.67101102175218	-2.01	1956461.80854329	23.2707106759024	10.6765840018824	6.4947924263238	174.473509354204	14.5802533024408	0	12.0732716757002	0	0	0	4.79453718407182	0	0	0	44.1986158184339	73.9559131482856	18.7772154207228	6.1039663877483	19.3747904865126	11.8592650531988	0	0	5.41499046939678	59.8543223613887	13.2137639290258	64.7666406378806	0	0	0	0	0	0	30.2075026579798	14.2682630916719	5.41499046939678	64.8772589570343	53.6397376544866	0	6.07602010683388	0	55.76	12.3939931170835	9.90106457891253	0	11.1982354157617	13.2137639290258	35.1147552893846	0	18.2280603205016	51.1126999797522	13.8474743993812	9.4737259076001	11.2860189028344	0	12.3739507662952	10.1336195665606	3.81693360534644	-0.085432676156883	7.80280411915048	7.66813571445736	11.2539700015124	0	0.48	29	1	4	1	0	1	1	0	1	4	1	4	9	0	0	0	2	5.39410000000001	117.3378	5.32790214206428
CHEMBL1689485	CCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	11.8587495275888	-0.076712962962963	11.8587495275888	0.076712962962963	0.3466202501771	236.231	224.135	236.090940244	90	0	0.462344415082187	-0.739362424612274	0.739362424612274	0.462344415082187	1.29411764705882	2	2.70588235294118	16.5071780178799	10.294237270105	2.18318756128366	-2.0895092897716	2.04556127119796	-2.43952272067607	5.66823929938789	-0.671780869016351	2.403543589805	532.185091532728	12.2507123766271	9.29000029702306	9.29000029702306	8.23638210521845	5.1749362728291	5.1749362728291	3.29354901077615	3.29354901077615	2.22099978930832	2.22099978930832	1.41706565423232	1.41706565423232	-2.15	8764.39532282033	11.3388097204669	4.79019448182689	2.18271887073559	97.4151863953198	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	12.1327341369232	12.9901042681522	17.5183599622346	0	14.3123815249663	16.981740716219	0	5.09868180830104	0	6.92373719969062	18.6544873160187	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	18.4363805203134	4.73686295380005	10.4145060495546	6.92373719969062	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	16.1824005356792	0	6.06636706846161	18.1991012053848	6.92373719969062	10.4154704123074	4.73686295380005	5.60189956538171	0	0.414694822373394	29.6519747574956	0.48699848303519	-0.076712962962963	6.45346529352482	0	2.46768004115226	0	0.3	17	1	7	0	0	0	1	1	2	5	1	7	4	0	0	0	2	-0.0925	59.7787	4.96468557797429
CHEMBL4097148	CCOCO[C@]12CCC[C@]3(CO1)c1ccc(C(C)C)c(OC)c1C(=O)C[C@@H]23	13.260326829806	-0.70364630574452	13.260326829806	0.035937263794406	0.552229920845077	374.477	344.237	374.20932406	148	0	0.174821447604319	-0.4956881091985	0.4956881091985	0.174821447604319	1.2962962962963	2.11111111111111	2.81481481481481	16.7649997149616	9.56323718062577	2.64862989671287	-2.47584011132901	2.61015351923909	-2.52111962294459	6.0241182290221	-0.274523344172197	1.80354045001881	742.463839340031	19.2338400397525	16.8003899973837	16.8003899973837	12.9879648456788	10.090423588481	10.090423588481	8.31037606065608	8.31037606065608	6.72987550296439	6.72987550296439	5.45882809161932	5.45882809161932	-1.43	1532192.64063749	18.9112641230591	6.87130226512167	2.66195050223796	160.868686507326	18.9474518152002	12.5424541393837	11.5703560989355	0	0	0	4.79453718407182	0	0	0	25.9802085363045	36.810189475098	30.7814217259231	19.2801309974875	23.741988999272	5.78324494636494	0	0	5.91790604616139	63.5745057589047	27.1165037764032	28.8230886120142	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	38.6868598753387	19.6255793307969	5.91790604616139	73.8572957961001	12.1327341369232	0	0	0	53.99	5.7871111525706	4.79453718407182	0	23.9090837680229	25.5524915981132	41.7023311771529	0	7.10979754127753	6.92373719969062	25.9802085363045	18.9474518152002	23.6068414041466	0	13.260326829806	0	2.77955945411911	0.520686374221433	4.27078357268833	3.29139332430503	7.60370146590595	1.66670757480755	0.681818181818182	27	0	5	2	1	3	1	0	1	5	0	5	6	1	1	2	4	4.18	101.3105	5.58838029403677
CHEMBL530113	CCOP(=O)(CCCCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)OCC	13.3857450437777	-3.12874711925588	13.3857450437777	0.03805782720212	0.09665777544833	557.54	525.284	557.192701614	208	0	0.33015654313197	-0.308869754883851	0.33015654313197	0.308869754883851	0.82051282051282	1.25641025641026	1.64102564102564	31.1913568898731	9.93677552677725	2.26981419630522	-2.29686526329993	2.48236642419742	-2.37844877274832	7.53349521901069	-0.38457045641462	1.80235137667067	1199.61537010117	28.4156383156272	21.9851976470994	22.8796248380993	18.6351793513201	12.690373666865	14.418274313909	8.95338293907057	11.1388045788063	6.06872135741002	8.23585485345224	4.25555577313762	5.98598078753137	-3.5	291653611.053366	30.0472	14.0472108843537	8.75923922841175	226.494929914221	9.04749432342364	0	5.78324494636494	0	11.3747725493671	7.59576232678788	34.4881317373848	0	0	0	0	80.778285522054	48.5011901458101	29.2222960541291	28.2537018900621	36.9058200361877	0	4.89990973085048	0	26.6891176452333	39.0099431742315	91.0326851287566	0	0	0	11.3747725493671	0	7.59576232678788	59.5397199490822	18.4070797924268	20.2286365375311	37.8160206286273	59.6771456078314	0	12.1520402136678	0	142.12	17.4423844244232	29.5882220065343	0	17.1580174957321	74.124698463616	0	24.2654682738464	50.2649828868955	0	4.89990973085048	9.04749432342364	23.4682769108181	0	36.4906150665559	21.9669792485894	2.2987402862646	-0.152640543484849	11.9293539560929	5.06691576103148	5.53272865561054	-3.12874711925588	0.37037037037037	39	0	11	0	1	1	2	0	2	9	0	12	13	0	1	1	3	5.90100000000001	148.5533	5.92081875395238
CHEMBL521221	CCOP(=O)(CCCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)OCC	13.307143787918	-3.14246677165132	13.307143787918	0.097958975773505	0.303964060438857	489.499	459.259	489.18805151	182	0	0.330205319674273	-0.308869189432024	0.330205319674273	0.308869189432024	0.852941176470588	1.29411764705882	1.70588235294118	31.1913564388703	9.93845310413824	2.27706412897237	-2.29913970328554	2.4802373265973	-2.38054851205813	7.53351123475181	-0.112939674627992	1.81192609460163	1003.48439220066	24.5538309960614	19.5065994590759	20.4010266500758	16.3138121462741	11.390827801034	13.118728448078	8.00564797928486	10.1910696190206	5.35091825439375	7.51805175043597	3.83614436489598	5.48438393777707	-2.44	29935181.0360186	26.1697630273852	12.3178884283369	7.53706107244388	199.155107160677	9.04749432342364	11.6344416820918	5.78324494636494	0	0	7.59576232678788	14.2594951998536	8.78083009534964	0	0	24.2654682738464	74.357463899128	24.2357218719637	19.3756739564938	27.1879098877764	25.5310474868206	0	4.89990973085048	0	20.2682960223073	39.0099431742315	82.4384902733172	0	0	0	8.78083009534964	0	7.59576232678788	49.6930978514469	18.4070797924268	11.6344416820918	31.3951990057012	59.6771456078314	0	12.1520402136678	0	55.84	7.59576232678788	18.1404155643528	0	23.5795966559246	50.4150638298281	11.126902983394	24.2654682738464	50.2649828868955	0	4.89990973085048	9.04749432342364	50.1312821891826	0	15.3127795155193	0	2.59989577874649	-0.785610873154006	11.9051025684591	4.37669203067922	5.57454778444095	-3.14246677165132	0.346153846153846	34	0	5	0	1	1	2	0	2	5	0	8	10	0	1	1	3	5.97270000000001	130.5435	5.73992861201492
CHEMBL487548	CCOP(=O)(CCCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)OCC	13.3693157966984	-3.19787808805165	13.3693157966984	0.045806296384884	0.146486982079709	543.513	513.273	543.17705155	202	0	0.330205319674273	-0.308869189432024	0.330205319674273	0.308869189432024	0.842105263157895	1.26315789473684	1.63157894736842	31.1913568045847	9.93766174803039	2.27897158884211	-2.29903423702538	2.48041664552367	-2.38053761440273	7.53351631852805	-0.38457045641462	1.85607193593505	1182.90336852437	27.7085315344407	21.2780908659128	22.1725180569127	18.1351793513201	12.190373666865	13.918274313909	8.5998295484773	10.785251188213	5.81872135741002	7.98585485345224	4.10265965350629	5.75089922638738	-3.5	178064452.848286	29.0618314880841	13.3412668489019	7.99755099510199	220.129987799824	9.04749432342364	0	5.78324494636494	0	11.3747725493671	7.59576232678788	34.4881317373848	0	0	0	0	74.357463899128	48.5011901458101	29.2222960541291	28.2537018900621	36.9058200361877	0	4.89990973085048	0	20.2682960223073	39.0099431742315	91.0326851287566	0	0	0	11.3747725493671	0	7.59576232678788	59.5397199490822	18.4070797924268	20.2286365375311	31.3951990057012	59.6771456078314	0	12.1520402136678	0	142.12	17.4423844244232	29.5882220065343	0	36.5336914522258	48.3282028841963	0	24.2654682738464	50.2649828868955	4.89990973085048	0	9.04749432342364	23.5762236382899	0	36.3780435991862	21.9438270999304	2.19309543962014	-0.173833461370212	11.8396797129263	4.15612443698975	5.25693984470137	-3.19787808805165	0.346153846153846	38	0	11	0	1	1	2	0	2	9	0	12	12	0	1	1	3	5.51090000000001	143.9363	6.14874165128092
CHEMBL521376	CCOP(=O)(CCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)OCC	13.2925539172338	-3.23366698233769	13.2925539172338	0.127130521961871	0.350032155829886	475.472	447.248	475.172401446	176	0	0.331442336003611	-0.30883615575045	0.331442336003611	0.30883615575045	0.848484848484848	1.27272727272727	1.66666666666667	31.1913564606577	9.94016938206165	2.29473402774197	-2.30443411820304	2.47381696553696	-2.38910635813382	7.5339583614872	-0.112905990364453	1.88002000983316	987.319428274773	23.8467242148749	18.7994926778894	19.6939198688893	15.8138121462741	10.890827801034	12.618728448078	7.65209458869159	9.8375162284273	5.13469048837691	7.18559621840229	3.61207356509344	5.25938513386942	-2.44	18580403.0906497	25.1879844731933	11.6159144575629	7.2734152377961	192.79016504628	9.04749432342364	11.6344416820918	5.78324494636494	0	0	7.59576232678788	14.2594951998536	8.78083009534964	0	0	24.2654682738464	61.3918858702894	30.7804782778763	19.3756739564938	27.1879098877764	25.5310474868206	0	4.89990973085048	0	13.8474743993812	39.0099431742315	82.4384902733172	0	0	0	8.78083009534964	0	7.59576232678788	49.6930978514469	18.4070797924268	11.6344416820918	24.9743773827752	59.6771456078314	0	12.1520402136678	0	55.84	7.59576232678788	18.1404155643528	0	36.7933605849505	41.9073812612703	0	24.2654682738464	50.2649828868955	4.89990973085048	0	9.04749432342364	50.25375185703	0	15.2010832697595	0	2.47390450079889	-0.834088382107792	11.7915217889213	3.65748839230621	5.16222777785181	-3.23366698233769	0.32	33	0	5	0	1	1	2	0	2	5	0	8	9	0	1	1	3	5.58260000000001	125.9265	5.39685562737982
CHEMBL486927	CCOP(=O)(CCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)OCC	13.352402714204	-3.29694771869535	13.352402714204	0.055459277767595	0.167670615947327	529.486	501.262	529.161401486	196	0	0.331442336003611	-0.30883615575045	0.331442336003611	0.30883615575045	0.837837837837838	1.24324324324324	1.59459459459459	31.191356826345	9.9393561854123	2.29625957570174	-2.30434489909468	2.47403532844374	-2.38909661737318	7.53396347005421	-0.384570456414623	1.9124148767755	1166.2028344138	27.0014247532541	20.5709840847263	21.4654112757262	17.6351793513201	11.690373666865	13.418274313909	8.24627615788402	10.4316977976197	5.60249359139318	7.65339932141856	3.87858885370376	5.52590042247973	-3.5	110591298.067313	28.0772664153938	12.6450838153122	7.73968	213.765045685428	9.04749432342364	0	5.78324494636494	0	11.3747725493671	7.59576232678788	34.4881317373848	0	0	0	0	61.3918858702894	55.0459465517227	29.2222960541291	28.2537018900621	36.9058200361877	0	4.89990973085048	0	13.8474743993812	39.0099431742315	91.0326851287566	0	0	0	11.3747725493671	0	7.59576232678788	59.5397199490822	18.4070797924268	20.2286365375311	24.9743773827752	59.6771456078314	0	12.1520402136678	0	142.12	17.4423844244232	29.5882220065343	0	49.623204264051	28.8178684494451	0	24.2654682738464	50.2649828868955	4.89990973085048	0	9.04749432342364	23.7388046311845	0	36.2251074029384	21.9188042353344	2.04779819890713	-0.203005007558579	11.7260989333885	3.48376498007631	4.83179656664679	-3.29694771869535	0.32	37	0	11	0	1	1	2	0	2	9	0	12	11	0	1	1	3	5.1208	139.3193	5.87942606879415
CHEMBL488767	CCOP(=O)(CN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)OCC	13.2770922573501	-3.37754467748906	13.2770922573501	0.017336965650458	0.381727875626927	461.445	435.237	461.156751382	170	0	0.344053428761811	-0.307978241959321	0.344053428761811	0.307978241959321	0.84375	1.25	1.625	31.1913744007099	9.94388962670521	2.32744353312221	-2.31550255498424	2.48656783940525	-2.38147800058669	7.53281753666517	-0.112897140868323	1.95358052870401	971.17382372734	23.1396174336883	18.0923858967028	18.9868130877027	15.3138121462741	10.390827801034	12.118728448078	7.34630234942894	9.36735310613932	4.81780652436438	6.86739985839837	3.48756302620606	5.20208128322412	-2.44	11051284.4532533	24.2073275600341	10.9251212413255	6.53110447966564	186.425222931884	9.04749432342364	17.9202864925463	5.78324494636494	0	0	7.59576232678788	14.2594951998536	8.78083009534964	0	0	24.2654682738464	61.3918858702894	24.2357218719637	13.2137639290258	27.1879098877764	25.5310474868206	0	4.89990973085048	0	13.8474743993812	32.5891215513055	82.4384902733172	0	0	0	8.78083009534964	0	7.59576232678788	43.2722762285209	18.4070797924268	11.6344416820918	24.9743773827752	59.6771456078314	0	12.1520402136678	0	55.84	7.59576232678788	18.1404155643528	0	50.0068081797622	22.2731120435325	0	24.2654682738464	50.2649828868955	4.89990973085048	0	9.04749432342364	50.4634189886397	0	15.0193104371378	0	2.28944074410705	-0.900397755200382	11.6440787346411	3.40368186780885	4.43023388257709	-3.37754467748906	0.291666666666667	32	0	5	0	1	1	2	0	2	5	0	8	8	0	1	1	3	5.54010000000001	121.0595	5.52287874528034
CHEMBL488567	CCOP(=O)(CN1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1)OCC	13.5358999433107	-3.31155013611573	13.5358999433107	0.002105851599899	0.312924812240442	511.603	473.299	511.259993326	194	0	0.344053428761811	-0.377660909881213	0.377660909881213	0.344053428761811	0.777777777777778	1.16666666666667	1.5	31.1913746798009	9.9426295844209	2.32782065666795	-2.31591112873081	2.48686536601091	-2.38149222685952	7.53282451686802	-0.112897294247298	1.95779307624374	1054.88968883729	26.2943179720676	22.2308841416843	23.1253113326842	17.1351793513201	12.2489313055246	13.9768319525686	9.21511873045111	11.2361694871615	5.89676816501351	7.9463614990475	4.10693086103625	5.82144911805431	-2.7	65892425.8120977	27.8804556653211	12.5070598279113	7.40377992883809	215.073587924025	18.8473137851246	6.28584481045449	5.78324494636494	0	0	7.59576232678788	14.2594951998536	0	0	0	24.2654682738464	61.3918858702894	63.8011823520396	13.2137639290258	18.4070797924268	36.9058200361877	0	4.89990973085048	0	13.8474743993812	70.5796289437152	70.8040485912254	0	0	9.79981946170096	11.3747725493671	0	7.59576232678788	71.4629641592296	18.4070797924268	0	24.9743773827752	59.6771456078314	0	12.1520402136678	0	62.32	7.59576232678788	9.35958546900315	0	12.0690897568194	37.4494858009895	22.5016755327611	0	13.8474743993812	103.573393884621	0	9.04749432342364	24.3485835863656	0	19.5827379323747	0	5.35688334576669	0.002105851599899	16.119423902294	3.96048627552235	4.94056624957863	4.66143507872041	0.392857142857143	36	0	7	0	1	1	2	0	2	7	0	8	10	0	1	1	3	5.39390000000001	149.7975	4.52287874528034
CHEMBL488768	CCOP(=O)(CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)OCC	13.3358999433107	-3.45043902500462	13.3358999433107	0.044481216167724	0.183173751645006	515.459	489.251	515.145751422	190	0	0.344053428761811	-0.307978241959321	0.344053428761811	0.307978241959321	0.833333333333333	1.22222222222222	1.55555555555556	31.1913747666498	9.94303267484098	2.32854137692295	-2.31541961185377	2.48685325561734	-2.38146710603941	7.53282269539298	-0.384570456414621	1.97124915457817	1149.51286741278	26.2943179720676	19.8638773035397	20.7583044945396	17.1351793513201	11.190373666865	12.918274313909	7.94048391862137	9.96153467533175	5.28560962738065	7.33520296141464	3.75407831481638	5.46859657183444	-3.5	65892425.8120977	27.093572778828	11.9591368227732	7.01768127437372	207.400103571031	9.04749432342364	6.28584481045449	5.78324494636494	0	11.3747725493671	7.59576232678788	34.4881317373848	0	0	0	0	61.3918858702894	48.5011901458101	23.0603860266612	28.2537018900621	36.9058200361877	0	4.89990973085048	0	13.8474743993812	32.5891215513055	91.0326851287566	0	0	0	11.3747725493671	0	7.59576232678788	53.1188983261562	18.4070797924268	20.2286365375311	24.9743773827752	59.6771456078314	0	12.1520402136678	0	142.12	17.4423844244232	29.5882220065343	0	49.7471390470375	22.2731120435325	0	24.2654682738464	55.1648926177459	0	0	9.04749432342364	23.9935540005668	0	35.9963978689201	21.8917849365454	1.83882779021113	-0.244807728647014	11.5786558791084	3.22174449781953	4.14650400270253	-3.45043902500462	0.291666666666667	36	0	11	0	1	1	2	0	2	9	0	12	10	0	1	1	3	5.07830000000001	134.4523	5.85387196432176
CHEMBL1277980	CCOP(=O)(OCC)C(NC(=S)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1	13.7457328721404	-3.63084384188199	13.7457328721404	0.170626312253296	0.199544146631956	539.638	505.366000000001	539.200764198	196	0	0.356792875288207	-0.35062988988958	0.356792875288207	0.35062988988958	0.810810810810811	1.32432432432432	1.86486486486487	32.0920498197445	10.0524388098094	2.37566983624213	-2.29314487779404	2.59048283127497	-2.51010698278231	7.79841396029581	-0.122479369297844	1.79534463964936	1155.81926174132	26.5120146328045	21.1318367487891	22.8427605207167	17.9468387496945	12.3113933774707	14.3314845624393	8.25211434510246	10.7728273220886	5.53147361498994	8.06305044714276	3.81791985245769	6.08232481155247	-3.03	168269699.60538	28.5399077838705	14.644170705242	8.79292280040304	224.054932449025	24.9978601354426	6.04184082914796	10.8953661184146	5.90717972935151	0	7.59576232678788	9.35958546900315	0	0	0	90.9955060269242	42.7557023175189	12.9655780288386	13.2137639290258	18.4070797924268	30.8332523839108	0	15.950365812019	0	38.6378224910577	13.2137639290258	107.685860502015	0	0	15.950365812019	0	0	19.8136357698346	30.2752213722501	31.3726578212654	0	36.3207581081621	90.9955060269242	0	0	0	88.69	19.4205323896257	9.35958546900315	0	24.2333805431021	18.5290295205356	11.126902983394	0	13.8474743993812	90.9955060269242	15.950365812019	21.2653677664703	24.9999779411498	5.62233498273812	13.248885648057	9.40794766827122	2.67140570476257	-1.05160042824139	27.9603127276031	0.410582719198791	4.33321910056494	-3.63084384188199	0.285714285714286	37	3	7	0	0	0	3	0	3	5	3	9	13	0	0	0	3	5.3431	151.1336	4.95078197732982
CHEMBL1276903	CCOP(=O)(OCC)C(NC(=S)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1F)c1ccccc1	14.0921622243741	-3.67805044069844	14.0921622243741	0.023005107260909	0.189443391863991	557.628	524.364	557.191342386	202	0	0.356792875288207	-0.35062988983047	0.356792875288207	0.35062988983047	0.894736842105263	1.47368421052632	2.07894736842105	32.0920499123941	10.0520186249651	2.37588426866526	-2.29317954691309	2.59051906840854	-2.51046804796347	7.7984145615222	-0.122487228601049	1.80821482878167	1223.03797809373	27.3822581208076	21.4324509526087	23.1433747245364	18.3575223522174	12.417042280642	14.4371334656105	8.35792533673574	10.8786383137219	5.63281349347148	8.16439032562431	3.85698038072027	6.12138533981506	-3.1	242891861.039069	29.4558860466653	14.7363661190116	8.4620575218443	228.220467851952	24.9978601354426	11.8590616701939	10.8953661184146	5.90717972935151	0	7.59576232678788	9.35958546900315	4.39041504767482	0	0	78.8627718900009	43.2586178942835	18.5290295205356	13.2137639290258	22.7974948401016	30.8332523839108	0	15.950365812019	0	38.6378224910577	13.2137639290258	107.436714274599	0	0	15.950365812019	4.39041504767482	0	19.8136357698346	30.2752213722501	31.3726578212654	5.8172208410459	36.3207581081621	84.9291389584626	0	0	0	88.69	25.2377532306716	13.750000516678	0	30.7781369490147	17.54772460632	5.563451491697	6.06636706846161	44.1793097416893	48.5309365476929	15.950365812019	21.2653677664703	39.0399130123352	5.58311687574224	13.237736744051	9.00578048195224	1.93682770676917	-1.66330812661534	24.0093572876894	0.315822940287226	3.85169240737616	-3.67805044069844	0.285714285714286	38	3	7	0	0	0	3	0	3	5	3	10	13	0	0	0	3	5.48220000000001	151.0916	5.17392519729917
CHEMBL4212470	CCOP(=O)(OCC)C1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4	14.3151046128328	-3.66882194647406	14.3151046128328	0.190494884637675	0.379257300725484	485.473	457.249	485.160338866	180	0	0.357099776990635	-0.492856339904924	0.492856339904924	0.357099776990635	0.970588235294117	1.64705882352941	2.29411764705882	31.1915232820923	9.89265562085655	2.46971519634869	-2.41166324679036	2.68312624859072	-2.30250677124012	7.54016886998228	0.173734230170884	1.8594812938464	1298.39916401603	24.0348049480737	19.914937452134	20.8093646431339	16.4672054619502	11.2015908708772	12.8134337653819	8.01059974813336	10.0958056525843	6.2540924191135	8.69394914671597	4.9616846261504	7.15070573594921	-2.93	69128761.6520882	22.8421288857374	8.69182057254826	3.31926125168751	198.3470240434	32.8948558694743	0	28.7809765668255	6.79294230609983	0	7.59576232678788	4.56504828493133	0	0	0	12.1327341369232	49.0626183793895	23.560799180536	33.1207452862645	32.5599944235552	24.055597030401	0	0	0	19.6304036330711	46.1738830312084	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	7.59576232678788	41.2739733003579	13.612542608355	0	25.1938551247681	36.3982024107697	0	21.8993514123236	0	75.69	13.3786915604778	4.56504828493133	0	20.0067062351257	28.5614988248326	27.5867376870071	0	14.2195950825551	50.0605243867554	12.1327341369232	27.9949461386238	48.6638353736852	0	1.96851158982111	1.93926907491392	3.47026940560175	1.69539094140488	11.8822179967666	0	4.28676240332763	1.39929877003445	0.36	34	0	8	0	2	2	3	0	3	8	0	9	7	0	0	0	5	5.9672	130.6135	4.88941028970075
CHEMBL4207562	CCOP(=O)(OCC)C1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4	14.2471836944654	-3.63055664035161	14.2471836944654	0.114926136407017	0.442137534379461	469.43	445.238	469.129038738	172	0	0.357099805010595	-0.45358151592703	0.45358151592703	0.357099805010595	0.909090909090909	1.57575757575758	2.33333333333333	31.1915232030661	9.89346759581265	2.47577065112504	-2.40715844650216	2.68618085689331	-2.29998758478162	7.54016959519737	0.17206386459815	1.66875129445868	1314.14596607286	22.7419117292603	18.6220442333205	19.5164714243204	16.0529918995771	10.9624445591391	12.5742874536438	8.00887772246207	10.094083626913	6.24774588554505	8.68760261314751	5.00480873384249	7.1938298436413	-2.93	66674977.7682038	20.6610295991178	7.55265599465348	2.94353143192472	190.976250775474	32.8948558694743	0	28.7809765668255	13.5858846121997	0	7.59576232678788	4.56504828493133	0	0	0	12.1327341369232	49.0626183793895	23.560799180536	18.9011502037094	32.5599944235552	24.055597030401	0	0	0	19.6304036330711	38.7472302547532	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	7.59576232678788	33.8473205239027	13.612542608355	0	25.1938551247681	36.3982024107697	0	21.8993514123236	0	75.69	13.3786915604778	4.56504828493133	0	26.7996485412255	17.2485354998517	38.899701011988	0	0	50.0605243867554	12.1327341369232	27.9949461386238	48.6877596658987	0	1.98240047871	1.96070297409087	3.58021602313765	1.90088910485758	11.9626574179054	0	4.44843569986322	-1.71750580890793	0.333333333333333	33	0	8	0	3	3	3	0	3	8	0	9	5	0	0	0	6	5.6787	123.6325	5.46852108295774
CHEMBL4215692	CCOP(=O)(OCC)C1c2ccccc2-c2ccc3ccccc3c2N1C	13.8011619740489	-3.39088195231797	13.8011619740489	0.339463498362309	0.49180923095482	381.412	357.22	381.149380258	140	0	0.356950570675692	-0.355873762062439	0.356950570675692	0.355873762062439	0.888888888888889	1.55555555555556	2.2962962962963	31.1915225185837	9.90455612102442	2.44154406918405	-2.40453294484818	2.65906968549634	-2.29601842449975	7.54000561965581	0.211390436766695	2.01943690377348	1022.9965555406	19.0182970901287	15.8842385858505	16.7786657768504	13.1035021567939	9.33056383730917	10.9424067318138	6.63007396163629	8.71527986608726	5.06690562145013	7.52673410267901	4.07164604895713	6.2539394080587	-2.13	1734821.08825392	18.2434380328783	7.12162048943216	2.88843809635031	159.803847935712	13.9474040542741	0	5.78292923368987	0	0	7.59576232678788	4.56504828493133	0	0	0	60.6636706846161	30.36060159724	17.997347688839	18.9011502037094	13.612542608355	24.055597030401	0	0	0	19.6304036330711	25.1613456425535	66.2271221763131	0	11.126902983394	4.89990973085048	5.68738627468356	0	7.59576232678788	20.261435911703	13.612542608355	0	25.1938551247681	60.6636706846161	0	21.8993514123236	0	38.77	13.3786915604778	4.56504828493133	0	0	13.2137639290258	33.1501891787041	0	0	51.2269817243665	35.2317450731585	9.04749432342364	25.3119570420761	0	2.07549382716049	2.2920677962543	4.2713210191484	-0.479716553287982	20.6951358575838	0	4.38080351893844	-1.40817361898463	0.272727272727273	27	0	4	0	1	1	3	0	3	4	0	5	5	0	0	0	4	6.22130000000001	111.3865	4.53910215724345
CHEMBL2407405	CCO[C@H]1C=C[C@H]2C/C=C\CC[C@H](C)OC(=O)C[C@@H]1O2	11.9594510582011	-0.252336545729403	11.9594510582011	0.025561224489796	0.576123990186715	280.364	256.172	280.167459248	112	0	0.308305084194054	-0.462574148641068	0.462574148641068	0.308305084194054	1.35	2.2	3	16.5604390495517	10.0297887349384	2.30015520829834	-2.31550751439369	2.22178491136014	-2.38877476394695	5.69976272680811	-0.15648084112802	2.08708292862666	374.673162001594	14.3720327201867	12.2873292213052	12.2873292213052	9.68587184800163	7.48565102659617	7.48565102659617	5.3069017532753	5.3069017532753	3.5659705825323	3.5659705825323	2.53322691425385	2.53322691425385	-1.13	32720.3891836759	15.2624857319937	7.59909476166775	4.45857089969127	120.324672160916	14.2105888614001	6.1039663877483	0	0	0	5.96930528795185	4.79453718407182	0	0	0	24.3040804273355	33.1099392681593	6.60688196451292	24.7327207861709	19.005126045472	5.96930528795185	0	0	0	63.9466264420785	6.60688196451292	24.3040804273355	0	0	0	0	0	0	36.992052803458	19.005126045472	0	39.5307608910853	24.3040804273355	0	0	0	44.76	0	4.79453718407182	0	36.8059924618711	6.60688196451292	19.262464868778	0	0	25.999514613049	12.1520402136678	14.2105888614001	17.0050813334593	0	11.9594510582011	0	0	-0.202957294028722	0	10.7609385252928	4.47748637707557	0	0.6875	20	0	4	0	2	2	0	0	0	4	0	4	2	0	0	0	2	2.777	76.3770000000001	4.10790539730952
CHEMBL2407406	CCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Cl)cc3)OC(=O)C[C@@H]1O2	12.4816285413342	-0.321784795708407	12.4816285413342	0.029779613457464	0.590447428234265	362.853	339.669	362.128486896	134	0	0.308665750687842	-0.457069528160212	0.457069528160212	0.308665750687842	1.16	1.92	2.68	35.4956916229658	10.0382329319911	2.30856689688329	-2.31126059426959	2.27537925400414	-2.3844557544653	6.3008815886503	-0.157069386269962	1.77780810424412	637.601168003719	17.6480536021256	14.2675879898864	15.0235169359048	12.1521983431904	8.70732533355189	9.08528980656112	6.19482969262083	6.63126547309281	4.35913447526767	4.61111079060716	3.10928335578819	3.23527151345793	-1.62	516677.320842376	18.1794791230041	8.65493357780356	4.93957229590604	152.955148365069	14.2105888614001	12.2079327754966	0	0	0	5.96930528795185	4.79453718407182	0	0	0	48.0377544544913	31.0407444512369	18.0503369011803	18.6287543984226	19.005126045472	17.5702451781844	0	0	0	50.6020676194619	6.60688196451292	59.1556335066203	0	0	0	0	0	11.6009398902325	30.8880864157097	19.005126045472	0	37.853619947914	48.569548701182	5.02263331374133	0	0	44.76	0	4.79453718407182	0	36.8059924618711	18.0503369011803	11.984273114623	0	0	49.4172657940387	6.07602010683388	25.8115287516327	17.4515381636661	5.95439835047734	12.4816285413342	0.662141667397766	0.935204107877719	-0.278700869236583	7.41243123445685	8.82117805591185	2.50462519255913	0	0.45	25	0	4	0	2	2	1	0	1	4	0	5	3	0	0	0	3	4.3931	96.491	5.03810452633215
CHEMBL2407409	CCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(OC)cc3)OC(=O)C[C@@H]1O2	12.5391731229529	-0.319011678490395	12.5391731229529	0.029358738036588	0.606040819447348	358.434	332.226	358.178023932	140	0	0.308665750769789	-0.496768180113941	0.496768180113941	0.308665750769789	1.11538461538462	1.88461538461538	2.61538461538462	16.5611493176261	10.0381484354015	2.30879034635683	-2.3112815860096	2.2784725371592	-2.38445652453369	5.70284331318328	-0.157069662099144	1.76658015920624	648.870212452011	18.3551603833121	15.297871807341	15.297871807341	12.6902031456512	9.13071553274307	9.13071553274307	6.41643820801228	6.41643820801228	4.6049313414814	4.6049313414814	3.25041342218525	3.25041342218525	-2.11	901426.891651506	18.67427002198	9.01021962157445	4.74049213887406	154.13036948209	18.9474518152002	17.9574446087805	0	0	0	5.96930528795185	4.79453718407182	0	0	0	36.4368145642587	31.0407444512369	13.0277035874389	25.7385519397001	23.741988999272	5.96930528795185	0	0	0	50.6020676194619	13.7166795057905	54.133000192879	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	37.9978839569872	19.005126045472	0	37.853619947914	48.569548701182	0	0	0	53.99	0	4.79453718407182	0	36.8059924618711	13.0277035874389	17.7337849479069	0	7.10979754127753	49.4172657940387	6.07602010683388	18.9474518152002	22.7144189554941	0	12.5391731229529	0	0.950389293062904	0.504614923675586	7.62462259248154	8.8607546061609	2.50880812806075	1.63055171144464	0.476190476190476	26	0	5	0	2	2	1	0	1	5	0	5	4	0	0	0	3	3.7483	98.0330000000001	4.2518119729938
CHEMBL4162031	CCOc1cc(-c2cc(F)cc(F)c2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	14.0691240893959	-0.577791225683334	14.0691240893959	0.138240583270345	0.428881523465546	507.665	468.353	507.294885928	198	0	0.213551661020362	-0.477935633975044	0.477935633975044	0.213551661020362	0.945945945945946	1.7027027027027	2.45945945945946	19.145439775224	9.47012492545339	2.58618685943837	-2.57599891090653	2.67536697481106	-2.49713741719738	5.65048423609174	-0.041231497272074	1.34608559803388	1207.01396140088	25.9490185104468	22.273418419247	22.273418419247	17.7075123413957	14.1984749098854	14.1984749098854	12.5404850441126	12.5404850441126	10.7447012071238	10.7447012071238	8.9409057096403	8.9409057096403	-2.27	274380429.716721	25.0322758262115	9.18243318075851	4.12529170603419	218.89785185009	9.84339034864076	11.6344416820918	0	5.87998833643537	0	0	0	13.7648086162968	0	0	25.4965990362844	116.200013449155	23.7445681779331	12.7108483522612	18.6242204439904	0	0	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	59.3093296561514	0	17.0068913198294	4.73686295380005	8.78083009534964	5.87998833643537	0	22.8013542680491	0	40.2181407593695	83.7496186234898	41.9809599792112	0	11.126902983394	0	42.35	11.6344416820918	13.8873574901903	0	16.9339473265419	41.7219459772909	49.4278546696371	36.9683035357705	6.06636706846161	12.9901042681522	19.9234945062151	9.72084147474726	33.9760957930048	0	4.95390261364851	10.3066716005055	4.13299878193478	1.64683352159268	7.53001374061661	10.9337644161924	7.35305286583801	0	0.59375	37	1	3	4	0	4	1	1	2	3	1	5	4	3	0	3	6	7.83280000000001	141.2088	4.78251605578609
CHEMBL4173397	CCOc1cc(-c2ccc(C#N)cc2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.3298641359619	-0.143903644851936	10.3298641359619	0.143903644851936	0.447146163348138	496.695	456.375	496.30897852	194	0	0.213551633624848	-0.477935634044839	0.477935634044839	0.213551633624848	1.02702702702703	1.83783783783784	2.59459459459459	16.4834080724225	9.47012511796073	2.58610002841043	-2.57599895654157	2.67528389589249	-2.49713644987555	5.65650478933939	-0.041231452505615	1.32979199962715	1243.95966096329	25.7858818036303	22.5420533379182	22.5420533379182	17.8516702937391	14.3834336321032	14.3834336321032	12.5715150952182	12.5715150952182	10.8961453739237	10.8961453739237	8.95761941613062	8.95761941613062	-2.64	346924969.206862	24.6828361094586	9.27838450149502	4.01814593184	221.324302840103	9.84339034864076	0	0	5.87998833643537	0	0	0	4.98397852094721	5.26189155473849	0	37.6293331732076	116.200013449155	17.6782011094715	24.3435211567505	9.84339034864076	0	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	59.3047065342183	0	23.0761126326216	4.73686295380005	0	5.87998833643537	0	22.8013542680491	0	39.9148119448085	89.3130701151868	48.0473270476728	0	11.126902983394	0	66.14	0	10.3684189495792	0	16.9339473265419	29.8861338849681	42.2251799444948	37.7980361094785	5.57310453006927	37.2555725419987	32.059082887469	9.72084147474726	5.95742118438186	0	5.07792834431115	19.5484868365652	6.14245295390827	3.33718861644013	14.4006865468798	11.5349280965339	7.66757408764633	0	0.575757575757576	37	1	4	4	0	4	1	1	2	4	1	4	4	3	0	3	6	7.42628000000001	146.0078	4.60924147126128
CHEMBL4165477	CCOc1cc(-c2cccc(Br)c2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.3304560223625	-0.130817899808185	10.3304560223625	0.130817899808185	0.389479744292812	550.581	510.261	549.22424162	192	0	0.213551638774301	-0.477935634031689	0.477935634031689	0.213551638774301	1.02777777777778	1.88888888888889	2.69444444444444	79.9187313751239	9.47012530845167	2.58608342811945	-2.5759994639999	2.67534853981968	-2.49713661902288	9.103015798916	-0.041231452208413	1.33904268409139	1176.4956266549	25.0787750224437	21.9728042154274	23.5588007545421	17.3136654912783	14.0988090708578	14.8918073404151	12.3927087756784	13.3083843044701	10.7067632640927	11.2000149028098	8.88844855185109	9.28768695934156	-1.65	197918087.590493	24.6733968764985	9.27289354771645	3.98254105616983	224.434328649879	9.84339034864076	0	0	5.87998833643537	0	0	0	4.98397852094721	0	0	53.559277071157	116.200013449155	22.1509206253039	12.7108483522612	9.84339034864076	15.9299438979493	0	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	58.2139745583537	0	17.0068913198294	4.73686295380005	0	5.87998833643537	15.9299438979493	22.8013542680491	0	28.5836990772777	83.7496186234898	52.5200465635052	0	11.126902983394	0	42.35	0	5.10652739484071	0	11.5189568571451	17.9397784800711	47.36889085953	48.9249390928725	5.57310453006927	6.92373719969062	72.2516408149341	9.72084147474726	7.07689371373758	3.64636209832427	5.10725614256008	10.3304560223625	5.75831254682272	3.49914923127518	12.9917907591037	11.74134477166	7.76510138082075	0	0.59375	36	1	3	4	0	4	1	1	2	3	1	4	4	3	0	3	6	8.31710000000001	148.9928	4.66294027367947
CHEMBL4161641	CCOc1cc(-c2ccccc2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.3179082642886	-0.126765527123	10.3179082642886	0.126765527123	0.468014683306195	471.685	430.357	471.313729552	186	0	0.213551633581855	-0.477935634044892	0.477935634044892	0.213551633581855	0.971428571428571	1.8	2.6	16.483405255883	9.47012533457355	2.58601433422742	-2.57599888185204	2.67519088406705	-2.49713634593227	5.64645598961692	-0.041231449464678	1.33482631585831	1109.80123165692	24.2085315344407	21.6721900116078	21.6721900116078	16.919818641161	13.9991432318302	13.9991432318302	12.2483868309381	12.2483868309381	10.655934817939	10.655934817939	8.85100880192565	8.85100880192565	-2.13	141948344.572046	23.2794770868806	8.76329135096235	3.76801710535527	210.566781044238	9.84339034864076	0	0	5.87998833643537	0	0	0	4.98397852094721	0	0	55.8284343785925	104.067279312232	17.6782011094715	12.7108483522612	9.84339034864076	0	0	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	59.8076221109829	0	17.0068913198294	4.73686295380005	0	5.87998833643537	0	22.8013542680491	0	28.5836990772777	83.7496186234898	54.1136941161344	0	11.126902983394	0	42.35	0	5.10652739484071	0	6.1039663877483	23.3547689494679	42.8961713436976	48.9249390928725	5.57310453006927	6.92373719969062	62.3880639854464	9.72084147474726	5.96486717203618	0	5.09654717147164	10.3179082642886	5.84775936170909	3.55284074913449	15.13657703685	11.7995514069075	7.78394883760242	0	0.59375	35	1	3	4	0	4	1	1	2	3	1	3	4	3	0	3	6	7.55460000000001	141.2928	4.5066813917679
CHEMBL4166535	CCOc1cc(-c2cccnc2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.3140020142886	-0.131209971567444	10.3140020142886	0.131209971567444	0.489285671228542	472.673	432.353	472.30897852	186	0	0.213552582934428	-0.477935629012008	0.477935629012008	0.213552582934428	1.05714285714286	1.94285714285714	2.74285714285714	16.4834069855228	9.47012661976182	2.58603246628455	-2.57599639705909	2.67515724594687	-2.4971367050531	5.6373946744974	-0.041231455334752	1.33482631585831	1114.22114603493	24.2085315344407	21.5420533379182	21.5420533379182	16.919818641161	13.8488743446579	13.8488743446579	12.1240618266852	12.1240618266852	10.5436826867552	10.5436826867552	8.75392537403582	8.75392537403582	-2.2	141948344.572046	23.21370622323	8.72517006802721	3.74817791840982	209.786429025185	9.84339034864076	0	0	5.87998833643537	0	0	4.98397852094721	4.98397852094721	0	0	31.562966104746	104.570194888997	35.6353397443946	12.7108483522612	9.84339034864076	0	0	9.96795704189442	28.5836990772777	84.1596570163896	6.60688196451292	54.0022080488242	0	17.0068913198294	4.73686295380005	0	5.87998833643537	0	27.7853327889963	0	28.5836990772777	83.7496186234898	48.3082800539757	0	11.126902983394	0	55.24	0	5.10652739484071	0	11.5189568571451	17.9397784800711	54.0230743270916	37.7980361094785	5.57310453006927	25.3837914113784	43.1065742325472	9.72084147474726	5.94445900877088	0	9.42625038883421	10.3140020142886	5.61788386861245	3.47404466626914	8.50768217186556	15.4779625615447	7.73771531981442	0	0.612903225806452	35	1	4	4	0	4	0	2	2	4	1	4	4	3	0	3	6	6.94960000000001	139.0878	5.80966830182971
CHEMBL4163388	CCOc1cc(-c2cccnc2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	11.5892466947811	-0.146277947007199	11.5892466947811	0.060919658062185	0.304967938363269	514.710000000001	472.374	514.319543204	202	0	0.302410545841559	-0.477935629012008	0.477935629012008	0.302410545841559	1.07894736842105	1.94736842105263	2.71052631578947	16.5422300746388	9.46998300356655	2.58808221285636	-2.57697746850801	2.67620424321956	-2.49953299333594	5.65962472520091	-0.148237512841225	1.2887943654757	1226.00040192385	26.4929885848168	23.4113363233459	23.4113363233459	18.3136654912783	14.7346260057701	14.7346260057701	12.7016795423434	12.7016795423434	10.857110931792	10.857110931792	9.075032511845	9.075032511845	-2.69	532315014.182697	25.5807667277926	9.80515539597945	4.26360403132159	226.997146831332	9.4737259076001	6.1039663877483	0	5.87998833643537	0	5.96930528795185	9.77851570501903	4.98397852094721	0	0	31.562966104746	98.1493732660707	48.9798985670113	6.60688196451292	14.2682630916719	5.96930528795185	0	9.96795704189442	28.5836990772777	91.0833942160803	6.60688196451292	54.0022080488242	0	17.0068913198294	4.73686295380005	0	5.87998833643537	0	28.6481106821075	9.53140013787187	28.5836990772777	90.6733558231804	48.3082800539757	0	11.126902983394	0	61.31	0	4.79453718407182	0	22.9032526144937	18.4426940568357	48.1051682809302	44.7217733091691	5.57310453006927	25.3837914113784	43.1065742325472	14.4577044285473	11.5948645725319	0	21.0305615945192	0	5.51283583313614	3.19855823583722	8.48680988415932	15.5910974045049	9.25193914197791	0	0.606060606060606	38	0	5	4	0	4	0	2	2	5	0	5	5	3	0	3	6	7.52040000000001	148.635	5.15676722190199
CHEMBL4173687	CCOc1cc(-c2ccco2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.2974007671721	-0.131814421680823	10.2974007671721	0.131814421680823	0.49137163810736	461.646	422.334	461.292994108	182	0	0.213669597035434	-0.477934299236426	0.477934299236426	0.213669597035434	1.11764705882353	2	2.79411764705882	16.4835149369847	9.47013733115519	2.5861235498211	-2.57597682125869	2.67518003144388	-2.49713537313376	5.59208402325284	-0.041232135323323	1.33185590094317	1074.72452722678	23.5014247532541	20.9257377636925	20.9257377636925	16.419818641161	13.4836278361962	13.4836278361962	11.859662847347	11.859662847347	10.3545057217824	10.3545057217824	8.63881628165161	8.63881628165161	-2.07	97054235.1496135	22.3975308391862	8.25631581017573	3.39245394530518	203.361110308315	14.2605412856941	5.76024741887444	0	5.87998833643537	0	0	0	4.98397852094721	0	0	25.4965990362844	105.073110465761	23.2416526011685	18.9740113479003	14.2605412856941	0	0	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	47.8716839012371	0	17.2036872470068	4.73686295380005	0	5.87998833643537	0	22.8013542680491	0	28.5836990772777	83.7496186234898	46.594906843442	0	11.3236989105714	0	55.49	0	5.10652739484071	0	11.5189568571451	23.8197668165065	48.3398819178336	37.7980361094785	11.8362675257083	25.1228384050754	25.9898615746767	14.1379924118006	11.6339020217253	0	5.03925550480497	10.2974007671721	4.36906281428367	4.30821486196219	8.24045994964334	13.4094863148644	7.70221776554397	0	0.633333333333333	34	1	4	4	0	4	0	2	2	4	1	4	4	3	0	3	6	7.14760000000001	133.5588	4.96738123914928
CHEMBL4170244	CCOc1cc(-c2cccs2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.3048081745795	-0.123311020320279	10.3048081745795	0.123311020320279	0.460659210585059	477.714	438.402	477.270150488	182	0	0.213581349814574	-0.477935302444234	0.477935302444234	0.213581349814574	1.11764705882353	2	2.79411764705882	32.1334745473691	9.47014075595966	2.5860400347953	-2.5759896979145	2.67534215393383	-2.49713381159924	7.13080165369285	-0.041231322513267	1.33185590094317	1077.47941472894	23.5014247532541	20.9257377636925	21.7422343446202	16.419818641161	13.4836278361962	14.3632806474511	11.859662847347	12.8073570403459	10.3545057217824	11.2734422431032	8.63881628165161	9.3536286577405	-1.65	97054235.1496135	22.7912509475654	8.48151071783383	3.50630929322062	208.207144314649	9.84339034864076	0	0	5.87998833643537	0	0	0	4.98397852094721	0	11.3367858779347	31.562966104746	109.950257659463	22.5553483031728	12.7108483522612	9.84339034864076	11.3367858779347	0	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	46.988583676064	0	16.3205870218337	4.73686295380005	0	5.87998833643537	11.3367858779347	22.8013542680491	0	28.5836990772777	83.7496186234898	41.2946556812155	0	10.4405986853983	0	42.35	0	5.10652739484071	0	6.1039663877483	23.3547689494679	42.8961713436976	48.2386347948768	16.909890408004	6.92373719969062	49.5690255505275	9.72084147474726	5.94605930166581	1.79338805264272	6.38218993985614	12.4572564893629	4.68027645033497	3.60449081785752	8.81916365334704	11.8506198498727	7.79988877839356	0	0.633333333333333	34	1	3	4	0	4	0	2	2	4	1	4	4	3	0	3	6	7.61610000000001	139.1698	4.81644546638114
CHEMBL4165769	CCOc1cc(-c2ccncc2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.3144480566762	-0.130671777123	10.3144480566762	0.130671777123	0.489285671228542	472.673	432.353	472.30897852	186	0	0.213551648322107	-0.477935634007321	0.477935634007321	0.213551648322107	1	1.82857142857143	2.62857142857143	16.4834067019944	9.47012599004335	2.58602227526973	-2.57599814499798	2.67516716945237	-2.49713652375488	5.64176997415949	-0.041231454111311	1.33482631585831	1114.22114603493	24.2085315344407	21.5420533379182	21.5420533379182	16.919818641161	13.8488743446579	13.8488743446579	12.1182501572484	12.1182501572484	10.5624662976517	10.5624662976517	8.76477009684329	8.76477009684329	-2.2	141948344.572046	23.21370622323	8.72517006802721	3.74817791840982	209.786429025185	9.84339034864076	0	0	5.87998833643537	0	0	4.98397852094721	4.98397852094721	0	0	25.4965990362844	116.200013449155	30.0718882526976	12.7108483522612	9.84339034864076	0	0	9.96795704189442	28.5836990772777	84.1596570163896	6.60688196451292	54.0022080488242	0	17.0068913198294	4.73686295380005	0	5.87998833643537	0	27.7853327889963	0	28.5836990772777	83.7496186234898	48.3082800539757	0	11.126902983394	0	55.24	0	5.10652739484071	0	11.5189568571451	17.9397784800711	42.8961713436976	48.9249390928725	5.57310453006927	19.3174243429168	49.1729413010088	9.72084147474726	5.94924217203618	0	9.28678087254535	10.3144480566762	5.7014863188518	3.49159867861482	8.56019700609623	15.4497457774057	7.74650111777375	0	0.612903225806452	35	1	4	4	0	4	0	2	2	4	1	4	4	3	0	3	6	6.94960000000001	139.0878	5.19586056766465
CHEMBL4162323	CCOc1cc(-c2ncccc2Br)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	10.3276406138257	-0.136463183963514	10.3276406138257	0.136463183963514	0.395671717718808	551.569	512.257	550.219490588	192	0	0.213610151192192	-0.477934980897729	0.477934980897729	0.213610151192192	1.11111111111111	1.97222222222222	2.77777777777778	79.9187313816337	9.47013390495642	2.58622943248949	-2.57598912721309	2.67541574184238	-2.49714050227527	9.10355901682295	-0.041231614963408	1.34591015763181	1180.91554103291	25.0787750224437	21.8426675417378	23.4286640808525	17.3305022436839	13.9645893545705	14.7575876241278	12.2161932553414	13.0705301545159	10.5807250041152	11.2206271317007	8.78856493858214	9.27247204529757	-1.72	202866893.093813	24.6073298186087	9.23448874830424	3.87510892023222	223.653976630826	9.84339034864076	0	0	5.87998833643537	0	0	4.98397852094721	4.98397852094721	0	0	25.4965990362844	121.003054363711	33.9112156886139	18.4047763471097	9.84339034864076	15.9299438979493	0	9.96795704189442	28.5836990772777	84.1596570163896	6.60688196451292	52.2780839930435	0	17.1373678229808	4.73686295380005	0	5.87998833643537	15.9299438979493	27.7853327889963	0	28.5836990772777	83.7496186234898	46.5841559981951	0	11.2573794865455	0	55.24	0	5.10652739484071	0	16.9339473265419	18.4047763471097	52.7462820096401	37.7980361094785	5.57310453006927	31.3196819766885	46.9037839935733	9.72084147474726	6.95818995446028	3.70048728083341	9.75020645804836	10.3276406138257	5.29817152124869	3.37997325314109	8.32408668329784	13.4755181076897	7.70239279412159	0	0.612903225806452	36	1	4	4	0	4	0	2	2	4	1	5	4	3	0	3	6	7.71210000000001	146.7878	4.8725712221484
CHEMBL1798012	CCOc1cc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1OC	12.2136858371078	-0.492035139022657	12.2136858371078	0.12458084005207	0.737037435833496	403.479	374.247	403.210721028	158	0	0.409778458860527	-0.49286921515402	0.49286921515402	0.409778458860527	1.24137931034483	1.96551724137931	2.58620689655172	16.5704299930252	9.96856555827108	2.29776255504949	-2.317539611288	2.33158270384929	-2.40895505158836	5.67862996526462	0.019772790823533	1.65476170922228	835.082378467265	21.0182970901287	17.7278172215104	17.7278172215104	13.8021749124473	9.93143757374058	9.93143757374058	7.99653702068275	7.99653702068275	4.65929519818431	4.65929519818431	3.23786413173465	3.23786413173465	-2.77	3291656.36210586	20.9513028850986	8.71359577717188	5.1876056951368	170.673886649695	23.633593529224	5.60105081098369	11.4990236665678	11.7151284200258	0	6.09324007093842	0	4.79453718407182	4.98397852094721	0	5.15666325712545	58.7356932499993	24.5708703496835	13.7166795057905	23.5282209824453	6.09324007093842	0	15.0405515089231	0	52.0555489017596	26.8061923176156	24.0898251274107	0	22.8868796562647	9.4737259076001	4.79453718407182	11.4990236665678	0	53.5410347084609	4.73686295380005	0	52.3452220128018	22.7221961423582	0	11.3878559896969	0	86.92	5.60105081098369	4.79453718407182	0	12.0111461170998	42.9105468629317	18.405094737549	0	12.009707272128	45.8940500041473	10.1406417780727	18.7336837983735	21.9052145260507	0	18.528053711247	4.13324860384925	0.309299071199541	2.53582784608993	5.55441564046854	1.24103835090696	9.27145058329124	1.60478500023013	0.571428571428571	29	0	8	0	1	1	1	1	2	7	0	8	5	0	1	1	3	4.2584	107.237	4.38721614328026
CHEMBL1795418	CCOc1cc(-c2noc(C3CCNCC3)n2)ccc1OC	5.59373112632718	0.353806085705887	5.59373112632718	0.353806085705887	0.915375697915085	303.362	282.194	303.158291532	118	0	0.229671283368995	-0.49286921515402	0.49286921515402	0.229671283368995	1.27272727272727	2.09090909090909	2.81818181818182	16.5137376691242	9.98171294862299	2.21677924415713	-2.18091659972972	2.32318777876205	-2.26257789491423	5.60277871541288	0.31074410569636	1.84156501264906	620.84863396021	15.3635965517494	12.9641070450827	12.9641070450827	10.8131930479395	7.67010958944768	7.67010958944768	5.27914683393582	5.27914683393582	3.85179494913793	3.85179494913793	2.67124478155553	2.67124478155553	-2.08	197624.130768262	14.8405671586126	6.78693928908462	3.06384981209312	129.364137261566	19.3136094485798	0	11.4990236665678	11.7151284200258	0	0	0	0	4.98397852094721	0	5.15666325712545	51.0539944627526	11.4813575378584	13.7166795057905	13.9968208445734	0	0	15.457430382079	0	25.683286491704	26.8061923176156	24.0898251274107	0	22.8868796562647	14.7905145116064	0	11.4990236665678	0	36.9468340956883	0	0	31.5740104137299	22.7221961423582	0	11.3878559896969	0	69.41	0	0	0	0	29.848216175242	37.3853314714001	0	7.10979754127753	25.1228384050754	15.457430382079	13.9968208445734	16.3406550594934	0	4.55897297808012	7.45232122762707	0.86868929516251	3.06751568869309	5.66537084278156	2.07230495361087	4.51475167975276	1.62608494146526	0.5	22	1	6	0	1	1	1	1	2	6	1	6	5	0	1	1	3	2.6109	82.2997000000001	3.78120200188826
CHEMBL3409211	CCOc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	11.9537980284706	-0.19622525090283	11.9537980284706	0.044726835488505	0.749887602114306	340.375	320.215	340.13107374	130	0	0.178177967450682	-0.504254343566304	0.504254343566304	0.178177967450682	0.96	1.48	2	16.4851392638576	10.1241322467813	2.02499894428889	-2.05524763659508	2.27618422502813	-1.91886661477467	6.04045949104884	-0.109843111535685	2.06449336913321	805.728966432608	18.2338400397525	14.0997815354743	14.0997815354743	12.0284071031027	7.76105118591207	7.76105118591207	5.16049660442869	5.16049660442869	3.36758366321452	3.36758366321452	2.11565619577248	2.11565619577248	-3.21	368550.81547943	18.1333297245719	8.58868549755222	5.13989521975632	146.005908239815	19.6867806972815	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	54.4681486705988	0	13.7166795057905	24.4813178813533	17.9352851600327	0	0	0	6.92373719969062	13.7166795057905	59.6771456078314	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	29.7129792418368	4.79453718407182	0	18.0506401830846	48.5502426244374	0	12.1520402136678	0	75.99	0	15.0075919737532	0	17.2822686129328	18.1059056310807	11.126902983394	31.3945718918685	36.4175084875142	6.92373719969062	0	9.4737259076001	10.329200640814	0	11.9537980284706	19.2082610191682	1.48052605176343	0.633702612234186	9.6968511594462	6.13051078147308	2.27091346030508	1.46290291299178	0.15	25	2	5	0	0	0	2	0	2	5	2	5	7	0	0	0	2	3.8008	97.0096	4.08428366205401
CHEMBL3409206	CCOc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OCC)c2)ccc1O	12.0099708679768	-0.192527977240279	12.0099708679768	0.062643502155171	0.695281075011066	354.402	332.226	354.146723804	136	0	0.178177967450698	-0.504254147762045	0.504254147762045	0.178177967450698	0.846153846153846	1.26923076923077	1.65384615384615	16.4874362570691	10.1238474528823	2.03009089945299	-2.05838017432623	2.27893628855373	-1.92325624972131	6.04046903381708	-0.109843461423701	2.0597082696035	753.646304122277	18.9409468209391	14.8068883166609	14.8068883166609	12.5284071031027	8.34858481122956	8.34858481122956	5.38938516108898	5.38938516108898	3.44751014468024	3.44751014468024	2.22327183064972	2.22327183064972	-3.21	590576.931409653	19.1192081600229	9.31933992648555	5.4113611396723	152.370850354211	19.6867806972815	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	61.3918858702894	0	13.2137639290258	24.4813178813533	17.9352851600327	0	0	0	13.8474743993812	13.2137639290258	59.6771456078314	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	29.2100636650722	4.79453718407182	0	24.9743773827752	48.5502426244374	0	12.1520402136678	0	75.99	0	15.0075919737532	0	17.2822686129328	24.7127875955936	11.126902983394	24.284774350591	36.4175084875142	13.8474743993812	0	9.4737259076001	10.6300849945555	0	12.0099708679768	19.3572193525016	1.49308420909431	0.692366213321856	9.77189307266119	6.1657765915008	4.54627136505459	0	0.190476190476191	26	2	5	0	0	0	2	0	2	5	2	5	8	0	0	0	2	4.1909	101.6266	4.2894595520667
CHEMBL4065110	CCOc1cc(NC(=O)CCCCC(=O)NCCc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2	12.3884917881749	-0.493682609193896	12.3884917881749	0.027070141887338	0.277050735058329	467.522	438.29	467.205635648	180	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.11764705882353	1.85294117647059	2.55882352941176	16.633294702973	10.0834720304407	2.23570619466806	-2.18636361268601	2.38618228519127	-2.24935229039152	5.91546944360485	-0.427401791638168	1.44457624000694	1052.11655028034	24.3382880464376	19.1723597412925	19.1723597412925	16.4567287958307	11.3502101637822	11.3502101637822	7.84804102100094	7.84804102100094	5.224536219554	5.224536219554	3.56695599145306	3.56695599145306	-3.88	36290802.8728348	24.7563512295889	12.3841013902609	7.32957096458122	197.840145375821	20.1073031156128	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	30.331835342308	37.8160206286273	42.7796245934406	11.5301930133306	23.9861113245614	23.5777658402205	0	5.31678860400633	0	39.0278453143207	25.0753089389447	69.4028300444467	0	11.4990236665678	20.1073031156128	5.68738627468356	11.4990236665678	0	36.4961908424591	16.0098959910697	10.1143182687656	43.7339266747887	48.1616087922871	0	6.07602010683388	0	119.8	4.92331104881767	19.7033926369092	0	30.5391023591978	55.1639646721519	6.42082162292601	11.6394715985309	12.1327341369232	37.2555725419987	10.6335772080127	9.4737259076001	11.09806919226	0	34.9660418450297	16.7836399307132	2.04902596460138	0.60435463334244	13.212623287024	3.98588130016124	2.63369718020144	0	0.36	34	2	9	0	1	1	2	0	2	6	2	9	12	0	0	0	3	3.9531	128.3308	5.18976748200492
CHEMBL4099290	CCOc1cc(NC(=O)CCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.5536173255035	-0.49967098639144	12.5536173255035	0.081663944844402	0.117410614662214	550.637	520.397	550.18860568	204	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.1025641025641	1.84615384615385	2.51282051282051	32.1335612058889	10.0830374627835	2.23678943801341	-2.18641283838887	2.38852490846731	-2.15974924162494	7.14967383962792	-0.427401857738396	1.28842049567057	1431.40161319412	27.9405823420095	21.7437447385729	22.5602413195006	18.7275857436598	12.5780606793669	13.3945572602946	9.02299198988426	10.310893091603	5.99812794761881	7.04788421323365	4.10781179186317	4.97167554553627	-4.38	492102993.316321	27.6493482970391	12.4426247366878	7.13871448970125	229.512551434912	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	11.3367858779347	6.06636706846161	62.5844044792383	45.9891625749307	22.9049655626977	23.9861113245614	46.2893242675223	0	0	0	39.5307608910853	29.5810086142007	68.716525746451	0	21.9396223519661	25.8409705927749	17.0621588240507	11.4990236665678	11.3367858779347	29.9514344365465	9.58907436814364	17.0380554684562	43.047622376793	48.1616087922871	0	16.5166187922322	0	145.82	4.92331104881767	19.7033926369092	0	36.9599239821238	53.5731591926804	10.4405986853983	10.9531673005352	29.5358870833196	38.1129426732277	10.6335772080127	15.2073933847623	11.1395006372762	1.67088404319417	38.0216901055772	16.8266077408777	8.93154771766289	0.392181361967577	12.914684235272	2.87997634693797	4.05626114456759	0	0.285714285714286	39	4	10	0	1	1	2	1	3	8	3	11	11	0	0	0	4	5.85202000000001	152.7092	4.8703101078007
CHEMBL4090642	CCOc1cc(NC(=O)CCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.5509304519375	-0.500966000241855	12.5509304519375	0.083101709170748	0.12870115814184	530.581	500.341	530.21653468	202	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1	1.71794871794872	2.41025641025641	16.6333063364569	10.0421827652677	2.23658843252906	-2.18642014987803	2.38748478423565	-2.15977277803338	5.94996431256226	-0.42740185870845	1.28951104875756	1404.38676136066	27.777445635193	21.5675472556779	21.5675472556779	18.8337388935425	12.669812388903	12.669812388903	8.97872080758377	8.97872080758377	6.08037221649337	6.08037221649337	4.17503700154337	4.17503700154337	-4.86	481118420.909418	27.1822076707528	12.5922168856119	7.12897426129707	225.507246050104	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	36.3982024107697	49.0913846343215	36.2348681875281	22.9049655626977	23.9861113245614	34.9525383895876	0	0	0	32.6070236913947	29.5810086142007	82.0384797581345	0	22.6259266499618	25.8409705927749	17.0621588240507	11.4990236665678	0	29.9514344365465	9.58907436814364	10.1143182687656	38.1704751830917	66.3607099976719	0	17.2029230902279	0	145.82	4.92331104881767	19.7033926369092	0	36.9599239821238	53.5731591926804	11.126902983394	6.07602010683388	18.1991012053848	49.3883066789219	10.6335772080127	15.2073933847623	11.1364573650968	0	35.7082235839623	16.8113159920283	9.87203041986762	0.37703192203759	18.5592880177368	2.85814678669225	2.01083924591177	0	0.241379310344828	39	4	10	0	1	1	3	0	3	7	3	10	11	0	0	0	4	5.4821	150.0952	4.83594470810655
CHEMBL4080338	CCOc1cc(NC(=O)CCCCC(=O)Nc2ccccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.3787243659452	-0.503148209363703	12.3787243659452	0.079666123933695	0.214037110553549	454.483	428.275	454.185234552	174	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.15151515151515	1.84848484848485	2.51515151515152	16.6332950433238	10.0835132662199	2.23588072628981	-2.18638679114524	2.38644761601493	-2.15954625364946	5.93831268197751	-0.42740175934592	1.53181102112118	1082.61645468551	23.7943179720676	18.2581461789194	18.2581461789194	15.8674123983537	10.5984451838571	10.5984451838571	7.3979162147002	7.3979162147002	4.880746286508	4.880746286508	3.31118088378776	3.31118088378776	-4.08	19587337.5491536	23.5803445188434	10.9836351555463	6.45187049282815	190.45015184404	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	12.1327341369232	37.9644816509275	36.2348681875281	22.9049655626977	23.9861113245614	34.9525383895876	0	0	0	32.6070236913947	29.5810086142007	57.7730114842881	0	11.4990236665678	25.8409705927749	17.0621588240507	11.4990236665678	0	29.9514344365465	9.58907436814364	10.1143182687656	38.1704751830917	42.0952417238255	0	6.07602010683388	0	145.82	4.92331104881767	19.7033926369092	0	36.9599239821238	53.5731591926804	0	6.07602010683388	43.3219396104603	0	10.6335772080127	15.2073933847623	11.0750541126754	0	35.0122168034456	16.6055587049381	7.70084188837818	0.40682306947946	10.239642142294	2.93906025050304	2.02080302828617	0	0.304347826086956	33	4	10	0	1	1	2	0	2	7	3	10	10	0	0	0	3	3.8151	124.6592	4.72330847115496
CHEMBL4087834	CCOc1cc(NC(=O)CCCCCC(=O)NCCc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2	12.4092707324049	-0.487995669951668	12.4092707324049	0.020613548920555	0.249439166031334	481.549	450.301	481.221285712	186	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.08571428571429	1.82857142857143	2.54285714285714	16.6332965602593	10.0817691919805	2.23564790131295	-2.18636677131873	2.38626757248466	-2.24815509464583	5.91498662158531	-0.42740181190651	1.40028244873736	1068.2568466574	25.0453948276241	19.8794665224791	19.8794665224791	16.9567287958307	11.8502101637822	11.8502101637822	8.20159441159422	8.20159441159422	5.474536219554	5.474536219554	3.7437326867497	3.7437326867497	-3.88	59045101.8458926	25.7376486032346	13.1209929237742	8.13148798022953	204.205087490217	20.1073031156128	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	36.7526569652341	37.8160206286273	42.7796245934406	11.5301930133306	23.9861113245614	23.5777658402205	0	5.31678860400633	0	45.4486669372467	25.0753089389447	69.4028300444467	0	11.4990236665678	20.1073031156128	5.68738627468356	11.4990236665678	0	36.4961908424591	16.0098959910697	10.1143182687656	50.1547482977147	48.1616087922871	0	6.07602010683388	0	119.8	4.92331104881767	19.7033926369092	0	24.1182807362718	61.5847862950779	12.841643245852	11.6394715985309	12.1327341369232	37.2555725419987	10.6335772080127	9.4737259076001	11.1162386865576	0	34.9943563249568	16.8451659266134	2.09938318995103	0.705462547916548	13.2918411427174	5.10316896775133	2.67771654686923	0	0.384615384615385	35	2	9	0	1	1	2	0	2	6	2	9	13	0	0	0	3	4.3432	132.9478	5.14935376481693
CHEMBL4072341	CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.5491622053026	-0.493300366793704	12.5491622053026	0.073660858668442	0.102086359722562	564.664	532.408	564.204255744	210	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.075	1.825	2.5	32.1335612713961	10.081163564266	2.23666515854029	-2.18639093179202	2.38858384959873	-2.15741523756027	7.14967508319137	-0.427401877927168	1.24321450849937	1448.27103185616	28.6476891231961	22.4508515197595	23.2673481006872	19.2275857436598	13.0780606793669	13.8945572602946	9.37654538047753	10.6644464821963	6.24812794761881	7.29788421323365	4.28458848715981	5.14845224083291	-4.38	799432035.824138	28.623550509137	13.1165340240302	7.38070053537235	235.877493549309	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	11.3367858779347	12.4871886913876	62.5844044792383	45.9891625749307	22.9049655626977	23.9861113245614	46.2893242675223	0	0	0	45.9515825140113	29.5810086142007	68.716525746451	0	21.9396223519661	25.8409705927749	17.0621588240507	11.4990236665678	11.3367858779347	29.9514344365465	9.58907436814364	17.0380554684562	49.468443999719	48.1616087922871	0	16.5166187922322	0	145.82	4.92331104881767	19.7033926369092	0	30.5391023591978	66.4148024385325	10.4405986853983	10.9531673005352	29.5358870833196	32.0465756047661	16.6999442764743	15.2073933847623	11.1531197950491	1.68109740004102	38.0406277720302	16.8816258288158	9.0435207878789	0.503207703648175	13.0084695539769	3.93714150752402	4.08452298436923	0	0.310344827586207	40	4	10	0	1	1	2	1	3	8	3	11	12	0	0	0	4	6.24212	157.3262	4.94385773794095
CHEMBL4060953	CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.546830383685	-0.494472891359086	12.546830383685	0.074955872518857	0.111794863711917	544.608	512.352	544.232184744	208	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	0.975	1.7	2.4	16.6333082028816	10.0418805593731	2.23646962939497	-2.18639420335653	2.38754764561064	-2.15742398088366	5.94803712513582	-0.42740187889678	1.24418118079915	1421.19639745566	28.4845524163795	22.2746540368645	22.2746540368645	19.3337388935425	13.169812388903	13.169812388903	9.33227419817704	9.33227419817704	6.33037221649336	6.33037221649336	4.35181369684001	4.35181369684001	-4.86	781894819.718416	28.1557702874267	13.2777786629335	7.37292795983062	231.872188164501	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	42.8190240336957	49.0913846343215	36.2348681875281	22.9049655626977	23.9861113245614	34.9525383895876	0	0	0	39.0278453143207	29.5810086142007	82.0384797581345	0	22.6259266499618	25.8409705927749	17.0621588240507	11.4990236665678	0	29.9514344365465	9.58907436814364	10.1143182687656	44.5912968060177	66.3607099976719	0	17.2029230902279	0	145.82	4.92331104881767	19.7033926369092	0	30.5391023591978	66.4148024385325	11.126902983394	6.07602010683388	18.1991012053848	49.3883066789219	10.6335772080127	15.2073933847623	11.1503870168723	0	35.7062261265799	16.8667950222967	9.99741336439447	0.488867864025179	18.6788644309289	3.91234989680988	2.03242961142599	0	0.266666666666667	40	4	10	0	1	1	3	0	3	7	3	10	12	0	0	0	4	5.87220000000001	154.7122	5.14996674231023
CHEMBL4066513	CCOc1cc(NC(=O)CCCCCCC(=O)NCCc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2	12.427460432316	-0.483219139563342	12.427460432316	0.055048267662807	0.222046939509383	495.576	462.312	495.236935776	192	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.05555555555556	1.77777777777778	2.47222222222222	16.633298423904	10.0791034069825	2.23564752023487	-2.18637623311403	2.38634212025996	-2.24781872146903	5.91488177859783	-0.42740183099079	1.36051415988232	1084.41661456517	25.7525016088107	20.5865733036656	20.5865733036656	17.4567287958307	12.3502101637822	12.3502101637822	8.55514780218749	8.55514780218749	5.724536219554	5.724536219554	3.92050938204633	3.92050938204633	-3.88	96341802.6389672	26.7200131938995	13.8679204391127	8.40657885368458	210.570029604614	20.1073031156128	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	43.1734785881601	37.8160206286273	42.7796245934406	11.5301930133306	23.9861113245614	23.5777658402205	0	5.31678860400633	0	51.8694885601727	25.0753089389447	69.4028300444467	0	11.4990236665678	20.1073031156128	5.68738627468356	11.4990236665678	0	36.4961908424591	16.0098959910697	10.1143182687656	56.5755699206407	48.1616087922871	0	6.07602010683388	0	119.8	4.92331104881767	19.7033926369092	0	24.1182807362718	55.1639646721519	25.683286491704	11.6394715985309	12.1327341369232	37.2555725419987	10.6335772080127	9.4737259076001	11.1318194689708	0	35.0218704581791	16.8931610425608	2.13894176244675	0.77894203745139	13.3564929848962	6.29950519722779	2.71260038160057	0	0.407407407407407	36	2	9	0	1	1	2	0	2	6	2	9	14	0	0	0	3	4.7333	137.5648	4.96098267800259
CHEMBL4097895	CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.5475609071775	-0.487950442812401	12.5475609071775	0.067088924126497	0.089249047578736	578.691	544.419	578.219905808	216	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.04878048780488	1.78048780487805	2.4390243902439	32.1335613369106	10.0781941870268	2.23663056421469	-2.18638766798966	2.38864949780196	-2.15664909409543	7.14967633841692	-0.427401897005765	1.20304783149834	1465.15332691353	29.3547959043826	23.157958300946	23.9744548818737	19.7275857436598	13.5780606793669	14.3945572602946	9.73009877107081	11.0179998727896	6.49812794761881	7.54788421323364	4.46136518245644	5.32522893612955	-4.38	1302170861.88839	29.5990128889773	13.8002220104291	8.07298056354203	242.242435663705	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	11.3367858779347	18.9080103143136	62.5844044792383	45.9891625749307	22.9049655626977	23.9861113245614	46.2893242675223	0	0	0	52.3724041369373	29.5810086142007	68.716525746451	0	21.9396223519661	25.8409705927749	17.0621588240507	11.4990236665678	11.3367858779347	29.9514344365465	9.58907436814364	17.0380554684562	55.889265622645	48.1616087922871	0	16.5166187922322	0	145.82	4.92331104881767	19.7033926369092	0	24.1182807362718	66.4148024385325	23.2822419312503	10.9531673005352	29.5358870833196	19.0564713366138	29.6900485446265	15.2073933847623	11.1648678580887	1.6896283553807	38.0613378610752	16.9239976696894	9.13209812158794	0.584414259166075	13.0841806320738	5.08468254250203	4.10812603376951	0	0.333333333333333	41	4	10	0	1	1	2	1	3	8	3	11	13	0	0	0	4	6.63222000000001	161.9432	5.19654288435159
CHEMBL4095143	CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.5455180831034	-0.489017076995919	12.5455180831034	0.068261448691879	0.097070079069196	558.635	524.363	558.247834808	214	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	0.951219512195122	1.65853658536585	2.34146341463415	16.6333100757798	10.0415770908387	2.23643764841102	-2.18638943033422	2.38761262216323	-2.1566521423338	5.94750972761743	-0.427401897975007	1.20391102252291	1438.02066119331	29.1916591975661	22.981760818051	22.981760818051	19.8337388935425	13.669812388903	13.669812388903	9.68582758877031	9.68582758877031	6.58037221649336	6.58037221649336	4.52859039213664	4.52859039213664	-4.86	1274206583.48709	29.1306395787406	13.9730845791173	8.07324281814622	238.237130278897	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	49.2398456566217	49.0913846343215	36.2348681875281	22.9049655626977	23.9861113245614	34.9525383895876	0	0	0	45.4486669372467	29.5810086142007	82.0384797581345	0	22.6259266499618	25.8409705927749	17.0621588240507	11.4990236665678	0	29.9514344365465	9.58907436814364	10.1143182687656	51.0121184289437	66.3607099976719	0	17.2029230902279	0	145.82	4.92331104881767	19.7033926369092	0	24.1182807362718	66.4148024385325	23.968546229246	6.07602010683388	18.1991012053848	49.3883066789219	10.6335772080127	15.2073933847623	11.1624003196729	0	35.7095627175716	16.9095480225574	10.097013438234	0.570739965494228	18.7764066077356	5.05734680869783	2.05031545336979	0	0.290322580645161	41	4	10	0	1	1	3	0	3	7	3	10	13	0	0	0	4	6.26230000000001	159.3292	4.96899571863646
CHEMBL4069623	CCOc1cc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc2c1OCC([N+](=O)[O-])=C2	12.4155268296552	-0.490773771363417	12.4155268296552	0.065423167577984	0.173432112977957	482.537	452.297	482.21653468	186	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.08571428571429	1.77142857142857	2.42857142857143	16.6332987646681	10.0791746690598	2.23576812422164	-2.18638147614021	2.38658327515418	-2.15662297201662	5.93484122532213	-0.427401798693412	1.42983493038828	1115.13103910987	25.2085315344407	19.6723597412925	19.6723597412925	16.8674123983537	11.5984451838571	11.5984451838571	8.10502299588674	8.10502299588674	5.380746286508	5.380746286508	3.66473427438104	3.66473427438104	-4.08	52053431.1667603	25.5413007268255	12.4016271769185	7.45861330615369	203.180036072833	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	24.9743773827752	37.9644816509275	36.2348681875281	22.9049655626977	23.9861113245614	34.9525383895876	0	0	0	45.4486669372467	29.5810086142007	57.7730114842881	0	11.4990236665678	25.8409705927749	17.0621588240507	11.4990236665678	0	29.9514344365465	9.58907436814364	10.1143182687656	51.0121184289437	42.0952417238255	0	6.07602010683388	0	145.82	4.92331104881767	19.7033926369092	0	24.1182807362718	66.4148024385325	12.841643245852	6.07602010683388	24.2654682738464	19.0564713366138	10.6335772080127	15.2073933847623	11.1128676841553	0	35.0688328189826	16.7219056653534	7.87143825247323	0.597446988700857	10.4049818120119	5.16396233922512	2.05856443909764	0	0.36	35	4	10	0	1	1	2	0	2	7	3	10	12	0	0	0	3	4.5953	133.8932	5.06398920428479
CHEMBL4104195	CCOc1cc(NC(=O)CCCCCNC(=O)CCCc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2	12.421835432316	-0.484414930379668	12.421835432316	0.055048267662807	0.222046939509383	495.576	462.312	495.236935776	192	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.05555555555556	1.83333333333333	2.58333333333333	16.6332984165855	10.0824344068163	2.23563230062616	-2.18640923008846	2.38628051772413	-2.23770267753775	5.91488474422242	-0.427401830754038	1.36051415988232	1084.41661456517	25.7525016088107	20.5865733036656	20.5865733036656	17.4567287958307	12.3502101637822	12.3502101637822	8.55514780218749	8.55514780218749	5.70308961014728	5.70308961014728	3.91779595998086	3.91779595998086	-3.88	96341802.6389672	26.7200131938995	13.8679204391127	8.40657885368458	210.570029604614	20.1073031156128	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	36.7526569652341	44.2368422515533	42.7796245934406	11.5301930133306	23.9861113245614	23.5777658402205	0	5.31678860400633	0	51.8694885601727	25.0753089389447	69.4028300444467	0	11.4990236665678	20.1073031156128	5.68738627468356	11.4990236665678	0	36.4961908424591	16.0098959910697	10.1143182687656	56.5755699206407	48.1616087922871	0	6.07602010683388	0	119.8	4.92331104881767	19.7033926369092	0	24.1182807362718	55.1639646721519	25.683286491704	11.6394715985309	12.1327341369232	25.1228384050754	22.7663113449359	9.4737259076001	11.1285043500238	0	35.0140654305307	16.875457425772	2.16576275010108	0.766689846523708	13.421933587063	6.28645169242908	2.67446825089	0	0.407407407407407	36	2	9	0	1	1	2	0	2	6	2	9	14	0	0	0	3	4.7333	137.5648	5.1444808443322
CHEMBL4079955	CCOc1cc(NC(=O)CCCCCNC(=O)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2	12.3898355355504	-0.487458202559119	12.3898355355504	0.014147216086249	0.277050735058329	467.522	438.29	467.205635648	180	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.11764705882353	1.91176470588235	2.64705882352941	16.6332947352111	10.0837109423535	2.23553938595677	-2.18641000575131	2.38616847424905	-2.25615437181995	5.91495582136778	-0.427401794463937	1.43043189609201	1052.11655028034	24.3382880464376	19.1723597412925	19.1723597412925	16.4567287958307	11.3502101637822	11.3502101637822	7.87837110689085	7.87837110689085	5.19848028887217	5.19848028887217	3.57541785763566	3.57541785763566	-3.88	35779905.9078546	24.7563512295889	12.3841013902609	7.32957096458122	197.840145375821	20.1073031156128	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	36.7526569652341	31.3951990057012	36.3588029705146	17.9510146362566	23.9861113245614	23.5777658402205	0	5.31678860400633	0	39.0278453143207	25.0753089389447	69.4028300444467	0	11.4990236665678	20.1073031156128	5.68738627468356	11.4990236665678	0	36.4961908424591	16.0098959910697	10.1143182687656	43.7339266747887	48.1616087922871	0	6.07602010683388	0	119.8	4.92331104881767	19.7033926369092	0	24.1182807362718	55.1639646721519	18.405094737549	6.07602010683388	12.1327341369232	37.2555725419987	10.6335772080127	9.4737259076001	11.1103703930202	0	34.9403828291494	16.8104954765581	1.89588267179043	0.685548516821157	12.8666505323089	4.38195633252842	2.6420465811568	0	0.36	34	2	9	0	1	1	2	0	2	6	2	9	12	0	0	0	3	3.9531	128.3308	4.88107424717422
CHEMBL4103290	CCOc1cc(NC(=O)CCCCNC(=O)[C@H](N)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2	12.4165634319559	-0.626762473043241	12.4165634319559	0.07503798806712	0.239463494571511	482.537	452.297	482.21653468	186	0	0.28359537875091	-0.48988478505753	0.48988478505753	0.28359537875091	1.22857142857143	2	2.71428571428571	16.6332993570435	10.0629980133705	2.23656420510224	-2.18662506502705	2.38613122305552	-2.41880596546922	5.91527987265024	-0.427401803239595	1.45631136791613	1086.86466542253	25.2085315344407	19.6199534984852	19.6199534984852	16.8674123983537	11.5269135315809	11.5269135315809	8.09973267342811	8.09973267342811	5.35324666919504	5.35324666919504	3.63048377108825	3.63048377108825	-3.92	54207883.8936108	25.6983755916184	12.5169587656057	7.54147036737817	203.180036072833	25.8409705927749	0	18.1059056310807	11.814359458703	5.69703931305583	0	19.7033926369092	0	0	0	30.331835342308	37.8160206286273	36.3588029705146	17.5720338424786	23.9861113245614	23.5777658402205	0	5.31678860400633	5.73366747716219	38.6488645205426	25.0753089389447	69.4028300444467	0	11.4990236665678	25.8409705927749	5.68738627468356	11.4990236665678	0	42.5380316716071	16.0098959910697	10.1143182687656	37.3131050518626	48.1616087922871	0	6.07602010683388	0	145.82	10.9651518779656	19.7033926369092	0	30.5391023591978	55.1639646721519	5.563451491697	6.07602010683388	12.1327341369232	37.2555725419987	10.6335772080127	15.2073933847623	11.0996248098858	0	35.181207206377	16.7003055752946	7.82306841897304	0.388944679572998	12.1998672705706	3.31627346489049	2.45737524110213	0	0.36	35	4	10	0	1	1	2	0	2	7	3	10	12	0	0	0	3	2.8903	131.6892	4.95194682688439
CHEMBL3959481	CCOc1ccc(-c2ccc(-c3ccc4ncnc(Nc5ccc(CC#N)cc5)c4c3)cc2)cc1	8.87645789463828	0.400247650803629	8.87645789463828	0.400247650803629	0.280988469958	456.549	432.357	456.195011388	170	0	0.141205185492979	-0.493889363957399	0.493889363957399	0.141205185492979	0.771428571428571	1.4	2.05714285714286	16.4760421229408	9.99045658527613	2.07829785314321	-2.10758440017437	2.30357961467211	-1.96327446925158	5.93553531229625	0.340070524966645	1.41049076847207	1485.76051758265	24.0369586591868	19.4017069463709	19.4017069463709	17.2290092859114	11.5463665017944	11.5463665017944	8.14575835830398	8.14575835830398	5.85207237620314	5.85207237620314	4.03514934703737	4.03514934703737	-4.69	145748116.396866	22.1195423445991	10.065178521932	4.97165704965238	204.239401783487	10.0536515578064	17.8946946858835	0	0	0	0	0	9.96795704189442	5.26189155473849	0	54.5973036161545	71.1391970689453	11.0736104891484	24.6136256178475	4.73686295380005	22.4081739845996	5.26189155473849	9.96795704189442	0	13.3445588226166	11.9236705685193	102.886277593386	0	34.0725391128642	10.0536515578064	11.5052490525186	5.74951183328391	0	16.5748390064073	6.42082162292601	11.3311128675308	12.4871886913876	97.3228261016887	0	33.156730898869	0	70.83	0	0	0	0	13.0277035874389	55.9749432763685	0	6.32732007476454	49.3883066789219	69.8849035063859	9.99875450853854	5.54394488708465	0	8.91826773921679	13.2172500391209	7.30022500022064	1.62932276838233	32.9388953524206	1.96969898636732	2.64906189385348	0	0.1	35	1	5	0	0	0	4	1	5	5	1	5	7	0	0	0	5	7.17218000000001	140.6207	4.76955107862173
CHEMBL541222	CCOc1ccc(/C=C(\C(=O)/C=C/C2=C(C)CCCC2(C)C)C(=O)/C=C/c2ccc(OCC)c(OCC)c2)cc1OCC	13.6717883936337	-0.400976736373561	13.6717883936337	0.02745583035828	0.118229327889754	586.769	540.401	586.329439192	230	0	0.189300600086122	-0.489990676950548	0.489990676950548	0.189300600086122	0.72093023255814	1.2093023255814	1.74418604651163	16.5230558971286	9.72376188688188	2.2674067539796	-2.3240795764121	2.40476517962225	-2.19109371652664	6.3020840963034	-0.116183162134325	2.01642406980651	1406.18166627616	31.4072021471899	26.7500901721749	26.7500901721749	20.6260906429832	15.2897645333643	15.2897645333643	11.0290186856172	11.0290186856172	7.34782076159658	7.34782076159658	5.28004798589247	5.28004798589247	-4.06	1910396068.6853	33.4422064531865	15.9682080768534	9.2113217868445	256.625032021325	18.9474518152002	0	34.5645372258655	0	0	0	9.58907436814364	0	0	0	43.7053532800415	118.489677444439	0	32.0006323881209	28.5365261833438	23.7185301063976	0	0	5.41499046939678	67.7286252666124	26.4275278580517	82.4724793048731	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	37.9940177507815	9.58907436814364	5.41499046939678	78.8555282500064	71.3455763214791	0	12.1520402136678	0	71.06	5.78324494636494	9.58907436814364	0	16.771339945831	54.9890266828843	30.3990208905443	17.725144743737	24.284774350591	58.0364371794428	20.7712115990719	18.9474518152002	22.8544057635706	0	27.3033998191	0	3.89381620386015	1.66271356347097	10.903419729734	11.3654547254323	16.1001235281653	0	0.405405405405405	43	0	6	1	0	1	2	0	2	6	0	6	15	0	0	0	3	8.59920000000001	174.056999999999	4.85078088734462
CHEMBL1093931	CCOc1ccc(C2CC2C(=O)NNc2nncc3ccccc23)cc1	12.421400891777	-0.0290565686151	12.421400891777	0.024648972243219	0.668754460679125	348.406	328.246	348.15862588	132	0	0.24160109536157	-0.493889761543076	0.493889761543076	0.24160109536157	1.19230769230769	2	2.80769230769231	16.4760525187256	10.0952737702152	2.4353067484756	-2.09233836850613	2.47302289089607	-2.31248612896185	5.91811198630431	-0.121429306696721	1.3714845869205	921.252316238837	17.9325106525018	14.4759902953866	14.4759902953866	12.7583514930731	8.75040868602341	8.75040868602341	6.3454142158268	6.3454142158268	4.62103409909208	4.62103409909208	3.16481665117632	3.16481665117632	-3.15	2215650.20478245	16.3255564202044	6.99501379865199	3.30595361812619	151.106660637446	4.73686295380005	5.74951183328391	5.81786277783503	5.90717972935151	0	0	15.6461199782926	0	5.09868180830104	5.09868180830104	36.3982024107697	36.9586504973982	16.690354475091	12.803725536126	9.53140013787187	22.4974909361161	0	15.6231550137125	5.91790604616139	19.262464868778	12.0326733616233	60.291231611003	0	5.74951183328391	15.5884457480208	5.81786277783503	5.74951183328391	0	22.7114253104665	4.79453718407182	5.91790604616139	24.825916360475	54.727780119306	0	10.7724484289296	0	76.14	0	4.79453718407182	0	17.7429918216743	12.4247447423479	22.9427818851395	5.563451491697	6.19684357161308	55.4546737473835	21.0489464108228	4.73686295380005	5.45583101621449	0	12.421400891777	9.92315987939358	6.84714016734895	1.60823318481719	15.7512679575414	2.5494878449316	2.61014572464245	0	0.25	26	2	6	1	0	1	2	1	3	5	2	6	6	1	0	1	4	3.2753	99.7624	4.0268721464003
CHEMBL3951445	CCOc1ccc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1	12.3707938869992	-3.73733877656001	12.3707938869992	0.427559227522251	0.701801820810417	393.461	370.277	393.124608456	146	0	0.254545605384074	-0.496480136659229	0.496480136659229	0.254545605384074	0.925925925925926	1.51851851851852	2	32.233165983516	10.139394757464	2.12738324371178	-2.12353322450236	2.34795205921992	-2.08468118202903	7.9521368686929	0.34007469851921	2.24874681386813	865.911049131577	19.8635965517494	15.6836469679506	16.5001435488783	12.9176766390935	8.15825931841478	9.70457879633634	5.35280404016128	6.91911224904567	3.59244367730116	4.60705148375924	2.3386627960207	3.1865550508135	-2.87	849018.184108677	20.4420106524465	9.17872083025522	5.55156859846396	159.118308088204	18.9474518152002	22.9980473331356	0	0	10.0232911534076	0	4.72209486445209	8.41779698432894	0	0	0	37.265225580371	17.8201204116068	38.9077781706972	27.3652487995291	21.786697534925	0	0	0	6.92373719969062	32.6583694527976	47.3697059931213	0	22.9980473331356	23.6695466796523	5.68738627468356	22.9980473331356	0	36.3540715726745	10.0232911534076	0	12.4871886913876	41.8062545014243	0	6.07602010683388	0	83.09	10.0232911534076	8.41779698432894	0	0	40.8557670640291	5.40805209065466	27.4054127306665	36.3982024107697	6.92373719969062	4.72209486445209	18.9474518152002	48.3572488327256	0	0	1.05188877865961	0.911696936554441	2.06699102586594	9.94488797403535	1.41071759259259	2.4191174897116	0.754118036521561	0.263157894736842	27	1	7	0	0	0	2	0	2	6	1	8	9	0	0	0	2	3.5237	105.2855	6.22184874961636
CHEMBL4586981	CCOc1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1	12.7634960210712	-4.33872292162996	12.7634960210712	0.457312459855022	0.238246457680801	455.505	435.345	455.12791792	164	0	0.415909844904249	-0.493887433827524	0.493887433827524	0.415909844904249	0.90625	1.625	2.3125	32.1665553702619	10.1422088998327	2.29414016033272	-2.11590342429513	2.31269345053619	-2.03897864085771	7.97926143159766	-0.137137050904078	1.54706621882488	1195.99606004362	22.5538309960614	17.1872339836039	18.0037305645317	15.4191661012614	9.97771731122853	10.963315870882	6.93768456534756	7.8801832062073	4.65996973884864	5.5784137150616	3.09084070775148	3.89779162094095	-3.26	17576552.354517	21.9525933416952	9.48062441865956	5.31404134415723	187.409444130098	10.0536515578064	11.5673746111189	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	36.0273532232376	61.0181252390805	16.8264640958951	17.6870341738262	17.9081080968245	34.1700589339908	0	9.96795704189442	0	24.0093258057016	11.9236705685193	83.9233078049333	0	5.74951183328391	10.0536515578064	24.676494195543	5.74951183328391	11.7618849493911	16.5748390064073	11.9291521241903	0	18.0506401830846	77.9528413033601	0	10.9029249320811	0	47.04	11.7397500091405	13.1712451430245	0	0	23.3340348309154	40.0360086686687	23.8946190863143	0	55.4546737473835	15.2847456459007	4.73686295380005	43.7716975928101	1.37201079956266	9.25599817338679	4.74806504726802	1.74785075797202	1.90922078287281	20.4169143972887	-4.33872292162996	2.53363203713557	0	0.166666666666667	32	1	4	0	0	0	3	1	4	5	1	8	7	0	0	0	4	7.08320000000001	121.4367	4.49417196614516
CHEMBL3578230	CCOc1ccc2c(c1)Cc1c(Nc3ccccc3)n[nH]c1-2	5.59095628105594	0.686954946096534	5.59095628105594	0.686954946096534	0.594310896173846	291.354	274.218	291.137162164	110	0	0.155874664624707	-0.493878535901106	0.493878535901106	0.155874664624707	1.18181818181818	2.04545454545455	2.86363636363636	16.4760624440016	10.1016731278495	2.24463227430577	-2.05889564443058	2.40214347342246	-1.94885261875763	5.79695079328646	0.339808257519831	1.65557690271856	808.454520609085	14.9409468209391	12.3884776018539	12.3884776018539	10.8476678905501	7.50294391193534	7.50294391193534	5.34553515718024	5.34553515718024	3.92793815153219	3.92793815153219	2.92879264306166	2.92879264306166	-2.75	252028.716779286	12.950795354122	5.22133585722012	2.12947406866326	128.695256104766	10.0536515578064	5.74951183328391	5.81786277783503	0	0	0	5.09868180830104	0	5.09868180830104	0	18.1991012053848	42.8190240336957	23.2351108810036	12.3008099593614	4.73686295380005	11.5052490525186	0	10.1973636166021	0	13.3445588226166	11.9236705685193	59.6578395310869	0	17.0068913198294	10.0536515578064	11.5052490525186	5.74951183328391	0	16.804245581115	6.42082162292601	0	18.0506401830846	48.5309365476929	0	11.2573794865455	0	49.94	0	0	0	0	6.60688196451292	29.369510503577	16.690354475091	0	43.3219396104603	27.6468863575316	4.73686295380005	5.59095628105594	0	0	10.9694595616024	5.86529538062547	1.82619508773053	16.3539891069277	0.872269699546485	2.68850154917813	0	0.166666666666667	22	2	4	1	0	1	2	1	3	3	2	4	4	0	0	0	4	4.1232	87.7234	7.22040350874218
CHEMBL4216637	CCOc1cccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1O	12.7531549946027	-3.70947440087316	12.7531549946027	0.030638515083376	0.505672887879556	433.486	410.302	433.130756456	160	0	0.270906731280024	-0.503802086588414	0.503802086588414	0.270906731280024	1.26666666666667	2	2.73333333333333	32.233427365112	10.1760924300797	2.26384843195514	-2.25647543370475	2.28044339589446	-2.40202689080426	7.88740566206564	0.073001864450206	1.71510061491737	1032.58736650418	21.5622671644987	16.4454665887328	17.2619631696605	14.4298887838579	9.39333943261299	10.8334027614136	6.37041170513743	8.3083466850791	4.40383616111328	6.29847302770969	2.87426947745325	4.32863286835347	-2.95	5496767.66274262	21.7515620880374	9.70056131600303	4.9595982152408	174.52097965078	14.5802533024408	0	11.4990236665678	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	12.1327341369232	37.2555725419987	24.2164157952191	30.9307299485919	27.7925874708416	22.1450714622944	0	9.73100738840662	5.10140752573972	11.8192206752084	32.9101587053639	53.5914724626253	0	11.4990236665678	10.1626543509104	0	11.4990236665678	0	62.8614793847166	14.7601541072076	0	22.8451773671564	52.4614604804888	0	0	0	117.53	15.9304708827591	18.3188615632415	0	29.2979596123238	31.1336092185197	0	34.785284844678	25.1228384050754	0	10.5271989228501	9.4737259076001	37.3318065333228	0	12.4348628510528	13.987930998883	2.84713916590634	-0.351409297273675	10.6772905518998	1.28182451414527	3.41669574960344	-3.70947440087316	0.3	30	2	9	0	1	1	2	0	2	7	2	10	7	0	1	1	3	1.5757	110.3558	4.81587664576033
CHEMBL4453374	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)N(C)C)cc2-3)c1	12.0422554382212	-0.111168014684689	12.0422554382212	0.048529694669701	0.415370575696016	450.539	420.299	450.22670544	174	0	0.25949054113207	-0.493809276195945	0.493809276195945	0.25949054113207	1.09090909090909	1.84848484848485	2.57575757575758	16.5217605785657	10.0858031272952	2.28776924974247	-2.1575667598469	2.45157316219056	-2.27193289404274	5.82383036402047	-0.130329970131397	1.6508474773237	1169.45387430108	23.5348049480737	19.7671626882393	19.7671626882393	15.9054172008145	11.0959246420401	11.0959246420401	8.02793868766451	8.02793868766451	5.49477611946328	5.49477611946328	3.94848921177467	3.94848921177467	-3.68	31561102.2118132	22.5116723850603	9.43985160297794	4.59803917142194	193.608268621399	24.4272871962569	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	43.6763941649247	50.4444938974967	18.9076919238743	19.005126045472	17.4124287818701	0	14.6803944742967	7.04767198267719	20.2682960223073	39.2327784628995	47.5251053941637	0	28.5059149863972	19.5273774654065	11.5052490525186	17.2485354998517	0	54.5035640625413	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	77.85	0	4.79453718407182	0	12.5140616938644	24.7127875955936	46.059864978668	4.89990973085048	14.0953439653544	61.9751517279733	5.31678860400633	19.3092706697012	19.1731249047899	0	13.5476421281965	8.16088601412149	5.22530892560016	2.70421522865886	11.8131672111926	0.725171957671958	4.9709307437836	5.34621955265159	0.36	33	1	8	1	0	1	2	1	3	7	1	8	9	0	0	0	4	3.9993	127.7017	5.74957999769111
CHEMBL4566675	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NC)cc2-3)c1	11.6741998826657	-0.199130977647652	11.6741998826657	0.072835250225256	0.416497305260162	436.512	408.288	436.211055376	168	0	0.257184813042795	-0.493809276195945	0.493809276195945	0.257184813042795	1.09375	1.875	2.625	16.5215743742706	10.0858479364622	2.28688759516115	-2.1401746314901	2.45131081365317	-2.24543007454071	5.82366316335707	-0.122118220825599	1.66024602360343	1139.26816129861	22.6645614600706	18.8199490927393	18.8199490927393	15.5327384007523	10.7278906532902	10.7278906532902	7.41294928865125	7.41294928865125	5.2824319967359	5.2824319967359	3.89536808115574	3.89536808115574	-3.68	22244181.3165366	21.5482066714621	9.21451884373863	4.20854015481133	187.033355020407	24.8441660694128	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	43.6763941649247	43.3968219148195	18.9076919238743	19.005126045472	17.4124287818701	0	15.0972733474526	7.04767198267719	20.2682960223073	32.1851064802223	47.5251053941637	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	42.5559823490137	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	86.64	0	4.79453718407182	0	12.5140616938644	24.7127875955936	46.059864978668	0	7.04767198267719	61.9751517279733	10.6335772080127	19.3092706697012	19.0339788864289	0	11.6741998826657	10.7060351069288	5.20857928816845	2.59511063916466	11.7783838382773	0.723999118165785	4.93685956322804	3.50952034363914	0.333333333333333	32	2	8	1	0	1	2	1	3	7	2	8	9	0	0	0	4	3.6571	123.0744	6.19382002601611
CHEMBL4444919	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NC4CC4)cc2-3)c1	12.1558665493323	-0.104223570240244	12.1558665493323	0.03116858355859	0.367569488029375	462.55	432.31	462.22670544	178	0	0.257657202580541	-0.493809276195945	0.493809276195945	0.257657202580541	1.08823529411765	1.88235294117647	2.64705882352941	16.5216220460837	10.0858258738181	2.29219794875068	-2.14396992932941	2.4518390270241	-2.30108395424909	5.82508725893108	-0.122765613904964	1.40963357201468	1215.74995264174	23.6561252916334	19.811512924302	19.811512924302	16.5503764909573	11.8330623688127	11.8330623688127	8.58156055019696	8.58156055019696	5.9460552809597	5.9460552809597	4.32020776543519	4.32020776543519	-3.68	83086998.8011251	22.1290398335154	9.286866426887	4.52854746090858	198.757408095671	24.8441660694128	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	56.5180374107767	42.3909907612903	18.9076919238743	19.005126045472	17.4124287818701	0	15.0972733474526	7.04767198267719	39.1517800973072	25.1374344975451	47.5251053941637	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	41.5501511954845	18.263030789675	0	37.8160206286273	36.3982024107697	0	11.2573794865455	0	86.64	0	4.79453718407182	0	12.5140616938644	30.7546284247416	58.90150822452	0	0	61.9751517279733	10.6335772080127	19.3092706697012	19.2629321735158	0	12.1558665493323	11.1377309201805	5.26130569423998	2.74624256467361	12.1642181370443	2.8226064266767	5.00882231339238	1.94027522094441	0.384615384615385	34	2	8	2	0	2	2	1	3	7	2	8	10	1	0	1	5	4.1897	130.1724	5.85387196432176
CHEMBL4472646	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NCC4CC4)cc2-3)c1	12.2376721048879	-0.10940875542543	12.2376721048879	0.03491858355859	0.332932996250092	476.577	444.321	476.242355504	184	0	0.25745249147424	-0.493809276195945	0.493809276195945	0.25745249147424	1.08571428571429	1.88571428571429	2.65714285714286	16.5216041047269	10.0858179144648	2.28995455312615	-2.14460826858724	2.45194785348648	-2.30097005717225	5.82429546517684	-0.122676394648919	1.37843400215202	1232.15947382794	24.3632320728199	20.5186197054886	20.5186197054886	17.0503764909573	12.306188915275	12.306188915275	8.98722580215388	8.98722580215388	6.28842264474146	6.28842264474146	4.45437862685749	4.45437862685749	-3.68	140519408.471612	23.0801569343674	9.8965502351331	5.06056009927783	205.122350210067	24.8441660694128	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	62.4359434569381	42.8939063380549	18.9076919238743	19.005126045472	17.4124287818701	0	15.0972733474526	12.9655780288386	33.1099392681593	31.6821909034577	47.5251053941637	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	42.0530667722491	18.263030789675	5.91790604616139	37.8160206286273	36.3982024107697	0	11.2573794865455	0	86.64	0	4.79453718407182	0	12.5140616938644	30.630693641755	52.6046213845805	12.841643245852	0	61.9751517279733	10.6335772080127	19.3092706697012	19.3096082026924	0	12.2376721048879	11.1397021782394	5.26457271277822	3.37358244427148	11.8718666313355	3.12378760475335	5.7367079656171	1.94250015542459	0.407407407407407	35	2	8	2	0	2	2	1	3	7	2	8	11	1	0	1	5	4.4373	134.7414	5.33724216831843
CHEMBL4441520	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCC#N)cc2-3)c1	12.070858045931	-0.286862459129133	12.070858045931	0.161199762696912	0.316191790796102	475.549	446.317	475.221954408	182	0	0.257475652687214	-0.493809276195945	0.493809276195945	0.257475652687214	1.14285714285714	1.94285714285714	2.71428571428571	16.5215995913804	10.0858234827711	2.28736924214355	-2.14339381849609	2.45144657013038	-2.29137534078698	5.82419850900832	-0.122563509010971	1.58308020047663	1261.35856379596	24.7858818036303	20.1813762506124	20.1813762506124	17.0327384007523	11.6586042322267	11.6586042322267	7.9978398669563	7.9978398669563	5.56256541134699	5.56256541134699	4.13205141720882	4.13205141720882	-4.19	94185268.7872149	23.9510914429427	10.8245787719211	5.3232905641782	204.155818930669	24.8441660694128	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	10.3605733630395	0	6.06636706846161	43.6763941649247	42.8939063380549	31.3977348595926	19.005126045472	17.4124287818701	5.26189155473849	15.0972733474526	7.04767198267719	26.6891176452333	31.6821909034577	47.5251053941637	0	34.5751362991894	24.8441660694128	11.5052490525186	17.2485354998517	0	42.0530667722491	18.263030789675	11.3311128675308	31.3951990057012	36.3982024107697	0	11.2573794865455	0	110.43	0	4.79453718407182	0	18.9348833167904	37.6783656244322	39.639043355742	0	0	68.0443730407656	10.6335772080127	24.5711622244397	19.0997489286009	0	12.070858045931	19.4247299344017	5.07415059907576	2.38220258127247	13.6812479218962	0.949731109041889	5.07193870133984	1.91205884510691	0.346153846153846	35	2	9	1	0	1	2	1	3	8	2	9	11	0	0	0	4	3.94098	132.2474	5.06550154875643
CHEMBL4542885	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCN(C)C)cc2-3)c1	12.2684204042076	-0.165010607277281	12.2684204042076	0.075882302379451	0.311754345790269	493.608	458.328	493.2689046	192	0	0.257487819155005	-0.493809276195945	0.493809276195945	0.257487819155005	1.08333333333333	1.86111111111111	2.61111111111111	16.5216103700377	10.0858285595102	2.28752032186711	-2.14991247810487	2.45147147912892	-2.34006823827327	5.82419529059856	-0.122639283509909	1.55241307909399	1221.11334572997	25.6561252916334	21.6813762506124	21.6813762506124	17.3885804484089	12.2920990009002	12.2920990009002	8.8930019092315	8.8930019092315	5.88477900684695	5.88477900684695	4.2931582149588	4.2931582149588	-3.72	129792158.051276	25.3752226695667	11.3445676178397	5.73490264831093	211.8880150338	29.7440758002633	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	57.7717381302791	49.4386627439675	18.9076919238743	19.005126045472	17.4124287818701	0	19.997183078303	7.04767198267719	20.2682960223073	52.3222912747246	47.5251053941637	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	67.5930768743665	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	89.88	0	4.79453718407182	0	12.5140616938644	31.2575440015062	52.6046213845805	0	0	80.9704054241782	10.6335772080127	19.3092706697012	19.2902645839038	0	14.2814273538748	11.0604512043456	5.21035763169123	2.63468696811816	11.8277908207054	0.719609736180249	6.27578824492902	5.86629012291843	0.407407407407407	36	2	9	1	0	1	2	1	3	8	2	9	12	0	0	0	4	3.5889	140.5714	6.33724216831843
CHEMBL4537542	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCN)cc2-3)c1	12.008783215999	-0.226492088758763	12.008783215999	0.111029694669701	0.312106545778455	465.554	434.306	465.237604472	180	0	0.257487556389126	-0.493809276195945	0.493809276195945	0.257487556389126	1.11764705882353	1.91176470588235	2.67647058823529	16.521599819734	10.0858302231526	2.28727692965066	-2.14379546255834	2.45138930982202	-2.32488946844274	5.8241442602929	-0.122549424101934	1.60825051600825	1174.35296449033	24.0787750224437	19.811512924302	19.811512924302	16.5327384007523	11.4896923343473	11.4896923343473	7.8784011185427	7.8784011185427	5.47009957976941	5.47009957976941	4.08581850142003	4.08581850142003	-3.72	58119805.54357	23.4385845044379	10.4755044792016	4.93864541282199	198.738187831816	30.577833546575	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	43.6763941649247	49.4386627439675	18.9076919238743	19.005126045472	17.4124287818701	0	15.0972733474526	12.7813394598394	20.2682960223073	38.2269473093702	47.5251053941637	0	28.5059149863972	30.577833546575	11.5052490525186	17.2485354998517	0	48.5978231781616	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	112.66	0	4.79453718407182	0	12.5140616938644	44.2231220303448	39.639043355742	0	0	61.9751517279733	10.6335772080127	25.0429381468634	19.1294078912409	0	12.008783215999	10.8587642771092	10.6007191064127	2.51886548691496	11.7543812079496	0.711638007054674	5.6605162052584	1.92359126872724	0.36	34	4	9	1	0	1	2	1	3	8	3	9	11	0	0	0	4	2.986	131.0718	5.81815641205523
CHEMBL4576914	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCO)cc2-3)c1	11.9532276604434	-0.306492088758763	11.9532276604434	0.12069634574454	0.311925695187325	466.538	436.298	466.22162006	180	0	0.257522885302946	-0.493809276195945	0.493809276195945	0.257522885302946	1.11764705882353	1.91176470588235	2.67647058823529	16.5216592001813	10.0858315715829	2.28729671910237	-2.14352420802518	2.45139794865627	-2.30671674191489	5.82411761924803	-0.122768880414083	1.60825051600825	1174.35296449033	24.0787750224437	19.6813762506124	19.6813762506124	16.5327384007523	11.3976718099003	11.3976718099003	7.81333278169787	7.81333278169787	5.43756541134699	5.43756541134699	4.06955141720882	4.06955141720882	-3.72	58119805.54357	23.4385845044379	10.4755044792016	4.93864541282199	198.192530886999	29.9506934642535	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	43.6763941649247	42.8939063380549	25.5145738883872	24.1116534403127	17.4124287818701	0	15.0972733474526	7.04767198267719	20.2682960223073	38.2890728679706	47.5251053941637	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	53.7664761316027	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	106.87	0	4.79453718407182	0	25.6657000642899	31.1336092185197	39.639043355742	0	0	61.9751517279733	10.6335772080127	24.4157980645419	19.0485298363152	0	11.9532276604434	19.5884774518111	5.08000421463108	2.36416939413873	11.6809715951938	0.697749118165785	4.84178044676691	1.91175694920062	0.36	34	3	9	1	0	1	2	1	3	8	3	9	11	0	0	0	4	3.0196	129.1032	5.43415218132648
CHEMBL4576022	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCOC)cc2-3)c1	12.1247129212144	-0.215751348018022	12.1247129212144	0.107344887413465	0.29877582678734	480.565	448.309	480.237270124	186	0	0.257523029593733	-0.493809276195945	0.493809276195945	0.257523029593733	1.08571428571429	1.88571428571429	2.65714285714286	16.5219640937336	10.0858313420516	2.28738701739446	-2.1444791865155	2.45143591563567	-2.31062060013358	5.8241435003321	-0.122809403654438	1.57629102460541	1190.72552308772	24.7858818036303	20.6424109455763	20.6424109455763	17.0327384007523	11.7783674689421	11.7783674689421	8.08252526377463	8.08252526377463	5.6319482303199	5.6319482303199	4.16674282669527	4.16674282669527	-3.72	94185268.7872149	24.4060141956759	11.1368787842803	5.51251369712589	204.876784478707	29.5810290232129	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	43.6763941649247	50.0037038793325	25.5145738883872	23.741988999272	17.4124287818701	0	15.0972733474526	7.04767198267719	20.2682960223073	45.3988704092481	47.5251053941637	0	28.5059149863972	24.8441660694128	11.5052490525186	17.2485354998517	0	55.7697462780395	22.9998937434751	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	95.87	0	4.79453718407182	0	12.5140616938644	44.2852475889452	39.639043355742	0	7.10979754127753	61.9751517279733	10.6335772080127	24.0461336235012	24.1515279083309	0	12.1247129212144	10.9228481404376	5.16413983041552	2.5381022043225	11.7727336111385	0.712151649395239	5.76346828547084	3.51698211594118	0.384615384615385	35	2	9	1	0	1	2	1	3	8	2	9	12	0	0	0	4	3.6737	133.8934	6.09691001300806
CHEMBL4448021	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NN)cc2-3)c1	11.5491998826657	-0.421353199869874	11.5491998826657	0.197835250225256	0.209626148717133	437.5	410.284	437.206304344	168	0	0.27128870094894	-0.493809276195945	0.493809276195945	0.27128870094894	1.125	1.90625	2.65625	16.5217183462587	10.0858645614124	2.28696724083893	-2.13967695402375	2.45128578599487	-2.33920942233916	5.82335014947306	-0.122680611813111	1.66024602360343	1141.65569585217	22.6645614600706	18.3972993619289	18.3972993619289	15.5327384007523	10.516565787885	10.516565787885	7.30728685594866	7.30728685594866	5.16458086653814	5.16458086653814	3.86486596417371	3.86486596417371	-3.72	22244181.3165366	21.5097146146349	9.18929622045475	4.19417511479492	185.978439623258	19.5273774654065	5.74951183328391	23.9237684089157	0	5.90717972935151	0	14.9021315163274	5.84267027026624	5.09868180830104	0	6.06636706846161	43.6763941649247	36.3491499321424	18.9076919238743	19.005126045472	17.4124287818701	0	15.2062761405566	12.8903422529434	20.2682960223073	25.1374344975451	47.5251053941637	0	28.5059149863972	30.7958391327831	11.5052490525186	17.2485354998517	0	35.5083103663365	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	112.66	5.90717972935151	4.79453718407182	0	6.60688196451292	31.1336092185197	39.639043355742	0	0	61.9751517279733	10.7425800011167	25.1519409399674	18.8949163864289	0	11.5491998826657	8.10959928317567	7.16213026183679	7.41224661532226	11.6692079595925	0.703999118165785	4.75407495047226	1.91129220900686	0.304347826086956	32	4	9	1	0	1	2	1	3	8	3	9	9	0	0	0	4	2.901	121.3378	6.11918640771921
CHEMBL4448192	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NO)cc2-3)c1	11.4241998826657	-0.643575422092096	11.4241998826657	0.322835250225256	0.271513008380921	438.484	412.276	438.190319932	168	0	0.280724992843806	-0.493809276195945	0.493809276195945	0.280724992843806	1.125	1.90625	2.65625	16.5292013450894	10.0858693252678	2.2870712181648	-2.1387608077282	2.45130736880576	-2.25132739277039	5.82286753513483	-0.130808133134096	1.66024602360343	1141.65569585217	22.6645614600706	18.2671626882393	18.2671626882393	15.5327384007523	10.4514974510401	10.4514974510401	7.27475268752624	7.27475268752624	5.12829371678627	5.12829371678627	3.85547415872544	3.85547415872544	-3.72	22244181.3165366	21.5097146146349	9.18929622045475	4.19417511479492	185.416685157684	19.5273774654065	5.74951183328391	23.9237684089157	0	5.90717972935151	0	14.6835931439943	5.4800965981212	5.09868180830104	0	6.06636706846161	43.6763941649247	36.3491499321424	18.9076919238743	24.2123790702493	17.4124287818701	0	15.2605813415674	7.04767198267719	20.2682960223073	25.1374344975451	47.5251053941637	0	28.5059149863972	25.0074740635277	11.5052490525186	17.2485354998517	0	40.7155633911138	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	106.87	5.90717972935151	4.79453718407182	0	6.60688196451292	31.1336092185197	39.639043355742	0	5.4800965981212	61.9751517279733	10.4154704123074	19.4178418861774	18.7558538864289	0	11.4241998826657	16.8197780496039	6.54966322626079	1.90708680153043	11.5600320809077	0.683999118165785	4.57129033771649	1.89476328338702	0.304347826086956	32	3	9	1	0	1	2	1	3	8	3	9	9	0	0	0	4	3.4165	118.9369	7.62893213772826
CHEMBL4535278	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NOC)cc2-3)c1	11.7804498826657	-0.386630977647652	11.7804498826657	0.186585250225256	0.355118227639919	452.511	424.287	452.205969996	174	0	0.280914218929339	-0.493809276195945	0.493809276195945	0.280914218929339	1.09090909090909	1.87878787878788	2.63636363636364	16.6441270809134	10.0858684653836	2.28729825001005	-2.14151273114219	2.45137288369697	-2.27357524029068	5.8230684318138	-0.132929608633146	1.63677353278235	1157.99661294172	23.3716682412572	19.2281973832032	19.2281973832032	16.0327384007523	10.840263088986	10.840263088986	7.46913550649915	7.46913550649915	5.21949075175464	5.21949075175464	3.96649753037185	3.96649753037185	-3.72	35230965.7209897	22.4730920431356	9.82610581265141	4.72692150745281	192.100938749392	19.5273774654065	5.74951183328391	23.9237684089157	0	5.90717972935151	0	14.3139287029536	5.4800965981212	5.09868180830104	0	6.06636706846161	43.6763941649247	36.3491499321424	26.0174894651518	23.8427146292086	17.4124287818701	0	15.2605813415674	7.04767198267719	20.2682960223073	32.2472320388226	47.5251053941637	0	28.5059149863972	25.0074740635277	11.5052490525186	17.2485354998517	0	42.618107907614	23.1006193734116	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	95.87	0	4.79453718407182	0	12.5140616938644	31.1336092185197	39.639043355742	7.10979754127753	0	61.9751517279733	15.6344737858642	19.3092706697012	18.9950575080327	0	16.4217356061498	8.12710676112895	7.35556518207349	2.30064041414857	11.6965019292637	0.704866886760826	4.77322789378466	3.2919644853239	0.333333333333333	33	2	9	1	0	1	2	1	3	8	2	9	10	0	0	0	4	3.5887	124.1594	5.53760200210104
CHEMBL4465886	CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(N)=O)cc2-3)c1	11.195033215999	-0.537093940610615	11.195033215999	0.208251916891923	0.428795904149909	422.485	396.277	422.195405312	162	0	0.254866817872289	-0.493809276195945	0.493809276195945	0.254866817872289	1.12903225806452	1.90322580645161	2.64516129032258	16.521425794911	10.0858779399177	2.28643612886016	-2.13586987827106	2.451185059063	-2.19932358263421	5.82228933835849	-0.119484658426012	1.67670793711421	1123.00453046949	21.9574546788841	17.8972993619289	17.8972993619289	14.9947335982915	10.266565787885	10.266565787885	7.20608579616834	7.20608579616834	5.01475777850793	5.01475777850793	3.82878157234936	3.82878157234936	-3.68	12713487.2468737	20.5870477092195	8.59040786404098	4.14008000548064	180.458441419415	25.2610449425687	5.74951183328391	23.9237684089157	0	5.90717972935151	0	9.47634011921701	0	5.09868180830104	0	6.06636706846161	43.6763941649247	36.3491499321424	18.9076919238743	19.005126045472	17.4124287818701	0	9.78048474344623	12.7813394598394	20.2682960223073	25.1374344975451	47.5251053941637	0	28.5059149863972	25.2610449425687	11.5052490525186	17.2485354998517	0	35.5083103663365	18.263030789675	0	24.9743773827752	36.3982024107697	0	11.2573794865455	0	100.63	5.90717972935151	4.79453718407182	0	6.60688196451292	31.1336092185197	39.639043355742	0	0	61.9751517279733	10.4154704123074	19.9442563385623	18.7951345813457	0	11.195033215999	8.10088371843738	10.3688133310661	2.15312623107635	11.6740337195316	0.710480599647266	4.75634013493657	1.91282113462669	0.304347826086956	31	3	8	1	0	1	2	1	3	7	2	8	9	0	0	0	4	3.3964	118.2021	7.72124639904717
CHEMBL4468009	CCOc1ccccc1Nc1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12	12.7777933274187	-4.34178347775359	12.7777933274187	0.449851375926863	0.238246457680801	455.505	435.345	455.12791792	164	0	0.415909844904249	-0.491701570970955	0.491701570970955	0.415909844904249	0.90625	1.625	2.375	32.1665553702842	10.1422084358976	2.29424933991235	-2.13839341788766	2.3276169877351	-2.03961816958097	7.97926160682522	-0.137137016082292	1.59638287238365	1213.24606004362	22.5538309960614	17.1872339836039	18.0037305645317	15.436002853667	9.98370037537224	10.9692989350257	6.90946658785626	7.851965228716	4.67188143020813	5.59032540642109	3.13179840907281	3.93874932226228	-3.26	17822533.4391688	21.9525933416952	9.48062441865956	5.13464714051256	187.409444130098	10.0536515578064	11.5673746111189	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	48.1600873601608	48.8853911021573	11.1390778212116	23.3744204485097	17.9081080968245	34.1700589339908	0	9.96795704189442	0	24.0093258057016	11.9236705685193	83.9233078049333	0	5.74951183328391	10.0536515578064	24.676494195543	5.74951183328391	11.7618849493911	16.5748390064073	11.9291521241903	0	18.0506401830846	77.9528413033601	0	10.9029249320811	0	47.04	11.7397500091405	13.1712451430245	0	0	23.3340348309154	40.0360086686687	23.8946190863143	0	55.4546737473835	15.2847456459007	4.73686295380005	44.032567494021	1.36617444045519	9.28322349773242	4.73528082079557	1.66140462395267	1.80570622397546	20.411491965485	-4.34178347775359	2.46260107800293	0	0.166666666666667	32	1	4	0	0	0	3	1	4	5	1	8	7	0	0	0	4	7.0832	121.4367	4.58120170940965
CHEMBL4451248	CCOc1ccccc1OCCSC(=S)N[C@H]1CCOC1=O	11.3315617347643	-0.305927270280626	11.3315617347643	0.23162801640168	0.464115996312813	341.454	322.302	341.075550088	120	0	0.328224666171544	-0.489991448303735	0.489991448303735	0.328224666171544	1.40909090909091	2.13636363636364	2.77272727272727	32.1811248380967	10.2534304324453	2.26264106742533	-2.12604033854618	2.25966264858697	-2.35288478145983	8.22495887706158	-0.138860638887691	1.68284481731035	524.018840524966	15.7862462825598	12.371774994664	14.0047681565195	10.7027086004072	7.1495010198005	8.54334786991786	4.51722452444318	6.28906290663239	2.95050240893529	4.17273756931785	1.94097590358278	2.9108891063965	-1.47	120394.511382875	16.8929453193882	8.8479092411686	5.06491480491761	139.24396124028	19.5273774654065	10.3623749147069	11.4990236665678	0	0	5.96930528795185	0	4.79453718407182	0	0	36.112492529361	19.0564713366138	12.1736752296728	19.8206458935388	19.005126045472	34.2695977659486	0	5.31678860400633	0	19.3863996517646	25.5734995002855	24.2654682738464	0	11.4990236665678	14.7905145116064	0	11.4990236665678	23.9797583924378	41.9051797029443	9.53140013787187	0	13.3445588226166	24.2654682738464	0	0	0	56.79	0	4.79453718407182	0	12.0111461170998	36.3148552087705	11.4990236665678	11.7618849493911	0	31.1892054735371	5.31678860400633	26.4284623044468	16.6661573989457	6.65537775694657	11.3315617347643	2.99859273782975	0	1.92229496287574	7.26337770497521	0.664449677779126	3.49818802588366	0	0.466666666666667	22	1	5	0	1	1	1	0	1	6	1	7	7	0	1	1	2	2.3873	90.6617	4.61762269653189
CHEMBL4171778	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2cc(F)cc(F)c2)c1C#N	14.2218782466143	-0.676041414647808	14.2218782466143	0.047770888447972	0.409802064605545	532.675	494.371	532.290134896	206	0	0.232051232615635	-0.477001295747274	0.477001295747274	0.232051232615635	1.05128205128205	1.82051282051282	2.53846153846154	19.1454410294265	9.47009414802121	2.58695059146653	-2.57602144599321	2.6760901073889	-2.49718256259252	5.73138321377324	-0.041232357735839	1.39193375986483	1345.9531869875	27.5263687796364	23.1432817455574	23.1432817455574	18.673037498785	14.5947314384457	14.5947314384457	12.8081991054432	12.8081991054432	11.0074240185316	11.0074240185316	9.13301260697496	9.13301260697496	-2.78	692997346.560237	26.4430273598478	9.69589208360522	4.19814952491651	229.655373645956	9.84339034864076	23.2671144865811	0	5.87998833643537	0	0	0	13.7648086162968	5.26189155473849	0	25.4965990362844	110.636561957458	23.2416526011685	12.7108483522612	18.6242204439904	0	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	58.8064140793868	0	23.0761126326216	4.73686295380005	8.78083009534964	5.87998833643537	0	22.8013542680491	0	51.5492536269003	89.3130701151868	35.9145929107496	0	11.126902983394	0	66.14	11.6344416820918	19.1492490449288	0	34.2952932008356	35.4875030863911	63.1268680467182	17.7058386669925	0	12.9901042681522	25.9927158190074	9.72084147474726	34.2811411444788	0	4.90218965068555	20.3301657759206	3.58675779336856	0.884908208499894	7.47182014116729	10.4910978306245	7.05191945525478	0	0.575757575757576	39	1	4	4	0	4	1	1	2	4	1	6	4	3	0	3	6	7.70448000000001	145.9238	5.15552282425432
CHEMBL4175146	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2ccc(Br)cc2)c1C#N	10.3463487668513	-0.155086139679331	10.3463487668513	0.155086139679331	0.3735387020824	575.591	536.279	574.219490588	200	0	0.232051204073754	-0.477001295820395	0.477001295820395	0.232051204073754	1.10526315789474	1.89473684210526	2.63157894736842	79.9187314066288	9.47009459935568	2.58681876034788	-2.57602153087453	2.67603246445078	-2.49718137320208	9.10300219158931	-0.041232310314725	1.37586309751402	1297.3082231895	26.6561252916334	22.8426675417378	24.4286640808525	18.2791906486677	14.4950655994181	15.2880638689755	12.6569685133149	13.5726440421066	10.9890902314611	11.5177557444993	9.05312429786984	9.31745705438896	-2.16	507265007.301517	26.0827168539994	9.78933291876307	4.05745358695086	235.191850445745	9.84339034864076	11.6326728044893	0	5.87998833643537	0	0	0	4.98397852094721	5.26189155473849	0	53.559277071157	110.636561957458	21.6480050485393	12.7108483522612	9.84339034864076	15.9299438979493	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	57.7110589815891	0	23.0761126326216	4.73686295380005	0	5.87998833643537	15.9299438979493	22.8013542680491	0	39.9148119448085	89.3130701151868	46.4536794950436	0	11.126902983394	0	66.14	0	10.3684189495792	0	16.9339473265419	35.8040399311295	59.3155646548663	24.8355693988473	0	19.0564713366138	60.1217609223416	9.72084147474726	7.00001496683622	3.54375535327897	5.0531289615951	20.4468130543854	5.54479076970378	2.94348444726801	12.7768911785039	11.3073866290148	7.46706797274721	0	0.575757575757576	38	1	4	4	0	4	1	1	2	4	1	5	4	3	0	3	6	8.18878000000001	153.7078	4.86454930065449
CHEMBL4166843	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2ccc(Cl)cc2)c1C#N	10.3421478066318	-0.159795866707397	10.3421478066318	0.159795866707397	0.40555071345744	531.14	491.828	530.270006168	200	0	0.232051204086851	-0.477001295820378	0.477001295820378	0.232051204086851	1.10526315789474	1.89473684210526	2.63157894736842	35.4956922834099	9.47009458840383	2.58682053850095	-2.57602148298245	2.67602692996118	-2.49718135814722	6.30180627705451	-0.041232309464776	1.37586309751402	1297.3082231895	26.6561252916334	22.8426675417378	23.5985964877562	18.2791906486677	14.4950655994181	14.8730300724274	12.6569685133149	13.0934042937869	10.9890902314611	11.2410665468005	9.05312429786984	9.17911245553958	-2.35	507265007.301517	25.9026926376275	9.68448565252458	4.00414875445416	231.627569066985	9.84339034864076	11.6326728044893	0	5.87998833643537	0	0	0	4.98397852094721	5.26189155473849	0	49.2302730634401	110.636561957458	22.1979188464482	12.7108483522612	9.84339034864076	11.6009398902325	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	58.260972779498	0	23.0761126326216	4.73686295380005	0	5.87998833643537	11.6009398902325	22.8013542680491	0	39.9148119448085	89.3130701151868	41.9809599792112	5.02263331374133	11.126902983394	0	66.14	0	10.3684189495792	0	16.9339473265419	46.7445792910322	48.9249390928725	24.8355693988473	0	31.1892054735371	32.059082887469	21.3217813649798	5.9620679607879	6.18024949943049	5.03632512071718	21.1066736406806	5.37688760612353	2.87665832072714	12.2552380149236	11.2254345064498	7.42490977460416	0	0.575757575757576	38	1	4	4	0	4	1	1	2	4	1	5	4	3	0	3	6	8.07968000000001	151.0178	4.98171569157347
CHEMBL4168417	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2cccc(Br)c2)c1C#N	10.3477122581901	-0.155538634913535	10.3477122581901	0.155538634913535	0.3735387020824	575.591	536.279	574.219490588	200	0	0.232051209442348	-0.477001295806613	0.477001295806613	0.232051209442348	1.13157894736842	1.97368421052632	2.73684210526316	79.9187314066932	9.47009457641317	2.58683414084226	-2.57602205189405	2.67607140683612	-2.49718164438808	9.10301667799882	-0.041232312557907	1.38224052351505	1314.5582231895	26.6561252916334	22.8426675417378	24.4286640808525	18.2791906486677	14.4950655994181	15.2880638689755	12.6604228370089	13.5760983658006	10.9694860755006	11.4627377142176	9.07969186826226	9.47893027575273	-2.16	499934801.013967	26.0827168539994	9.78933291876307	4.05745358695086	235.191850445745	9.84339034864076	11.6326728044893	0	5.87998833643537	0	0	0	4.98397852094721	5.26189155473849	0	53.559277071157	110.636561957458	21.6480050485393	12.7108483522612	9.84339034864076	15.9299438979493	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	57.7110589815891	0	23.0761126326216	4.73686295380005	0	5.87998833643537	15.9299438979493	22.8013542680491	0	39.9148119448085	89.3130701151868	46.4536794950436	0	11.126902983394	0	66.14	0	10.3684189495792	0	16.9339473265419	35.8040399311295	59.3155646548663	24.8355693988473	0	19.0564713366138	60.1217609223416	9.72084147474726	6.97818056181014	3.60994214839985	5.05554317959711	20.4604287266892	5.52049748418243	2.93372429611134	12.7623707802137	11.2986781860921	7.46396797023752	0	0.575757575757576	38	1	4	4	0	4	1	1	2	4	1	5	4	3	0	3	6	8.18878000000001	153.7078	5.02594909720712
CHEMBL4176284	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2cccc([N+](=O)[O-])c2)c1C#N	11.5131108466667	-0.403072532297455	11.5131108466667	0.002430303536697	0.240993920846104	541.692	502.38	541.294056728	210	0	0.269544916898974	-0.477001295729924	0.477001295729924	0.269544916898974	1.175	2	2.75	16.6283344778955	9.470094093102	2.58700074125179	-2.57602030119742	2.67615811219852	-2.49718170281586	5.74471184851545	-0.384393581853203	1.38878794457981	1412.89097315311	28.233475560823	23.7284132451562	23.7284132451562	19.1898742511906	14.8948385323336	14.8948385323336	12.9575136216051	12.9575136216051	11.2018413564714	11.2018413564714	9.21068644294174	9.21068644294174	-3.24	1232210417.90245	26.9556335050865	9.99156312714227	4.14536005207315	235.977278562603	9.84339034864076	11.6326728044893	0	5.87998833643537	5.68738627468356	0	10.1143182687656	4.98397852094721	5.26189155473849	0	37.6293331732076	98.5038278205351	29.3080196696301	17.6341594010789	14.7667013974584	5.68738627468356	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	63.3526577345222	0	23.0761126326216	4.73686295380005	5.68738627468356	5.87998833643537	0	27.7246653168668	0	50.0291302135741	89.3130701151868	41.9809599792112	0	11.126902983394	0	109.28	4.92331104881767	20.4827372183448	0	28.5392396473868	46.9309429145235	50.6396793553305	24.1266602899185	6.06636706846161	19.0564713366138	25.9927158190074	9.72084147474726	5.90822467707524	0	16.0785348118676	31.9569892815343	4.32020771486731	2.43364272732751	10.7695674922318	10.6938465689633	7.17232005946623	0	0.575757575757576	40	1	7	4	0	4	1	1	2	6	1	7	5	3	0	3	6	7.33448000000001	152.6622	5.10957898119909
CHEMBL4177460	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2ccccc2)c1C#N	10.3351645001163	-0.15148626222835	10.3351645001163	0.15148626222835	0.447146163348138	496.695	456.375	496.30897852	194	0	0.232051204033467	-0.477001295820444	0.477001295820444	0.232051204033467	1.08108108108108	1.89189189189189	2.64864864864865	16.4839415370833	9.47009460562996	2.58675764946094	-2.57602143687028	2.67589889820581	-2.4971813351589	5.72891693922805	-0.041232309796227	1.37489507095695	1246.95966096328	25.7858818036303	22.5420533379182	22.5420533379182	17.8853437985503	14.3953997603906	14.3953997603906	12.5161008922686	12.5161008922686	10.9186576293469	10.9186576293469	9.04138853741333	9.04138853741333	-2.64	358590049.418713	24.6828361094586	9.27838450149502	3.84600904701714	221.324302840103	9.84339034864076	11.6326728044893	0	5.87998833643537	0	0	0	4.98397852094721	5.26189155473849	0	55.8284343785925	98.5038278205351	17.1752855327068	12.7108483522612	9.84339034864076	0	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	59.3047065342183	0	23.0761126326216	4.73686295380005	0	5.87998833643537	0	22.8013542680491	0	39.9148119448085	89.3130701151868	48.0473270476728	0	11.126902983394	0	66.14	0	10.3684189495792	0	16.9339473265419	35.8040399311295	54.8428451390339	24.8355693988473	0	25.1228384050754	44.1918170243922	9.72084147474726	5.96440420907322	0	5.04483420850868	20.3902969975269	5.62670355832806	2.98741581397065	14.8133116309003	11.3568848213397	7.48281542701919	0	0.575757575757576	37	1	4	4	0	4	1	1	2	4	1	4	4	3	0	3	6	7.42628000000001	146.0078	5.35753547975788
CHEMBL4164590	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2cccnc2)c1C#N	10.3312582501163	-0.155930706672795	10.3312582501163	0.155930706672795	0.468886508954334	497.683	458.371	497.304227488	194	0	0.232052191404805	-0.47700129055619	0.47700129055619	0.232052191404805	1.16216216216216	2.02702702702703	2.78378378378378	16.483943325663	9.470096077097	2.58678132534637	-2.57601877035972	2.67586099298369	-2.49718175727316	5.72326055885404	-0.041232315790806	1.37489507095695	1250.66977939995	25.7858818036303	22.4119166642285	22.4119166642285	17.8853437985503	14.2451308732182	14.2451308732182	12.3917758880157	12.3917758880157	10.806405498163	10.806405498163	8.9457580268827	8.9457580268827	-2.71	358590049.418713	24.6167671569959	9.23997173006392	3.82662257671876	220.54395082105	9.84339034864076	11.6326728044893	0	5.87998833643537	0	0	4.98397852094721	4.98397852094721	5.26189155473849	0	31.562966104746	99.0067433972997	35.13242416763	12.7108483522612	9.84339034864076	0	5.26189155473849	9.96795704189442	28.5836990772777	84.1596570163896	6.60688196451292	53.4992924720596	0	23.0761126326216	4.73686295380005	0	5.87998833643537	0	27.7853327889963	0	39.9148119448085	89.3130701151868	42.2419129855141	0	11.126902983394	0	79.03	0	10.3684189495792	0	16.9339473265419	35.8040399311295	54.8428451390339	24.8355693988473	6.19684357161308	25.2533149082269	37.0430614084162	9.72084147474726	5.94399604580791	0	9.34053515829755	20.3659825842616	5.35682806523142	2.9086197311053	8.45254979690603	14.8615733758257	7.43658190923119	0	0.59375	37	1	5	4	0	4	0	2	2	5	1	5	4	3	0	3	6	6.82128000000001	143.8028	5.2335871528876
CHEMBL4160101	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2cccs2)c1C#N	10.3220644104072	-0.148031755425629	10.3220644104072	0.148031755425629	0.43996031848816	502.724	464.42	502.265399456	190	0	0.232082020090921	-0.477000949949783	0.477000949949783	0.232082020090921	1.19444444444444	2.05555555555556	2.80555555555556	32.1334746920969	9.4701120756377	2.58679800199997	-2.57601159952585	2.67608223674395	-2.49717839223344	7.13114864356399	-0.041232181251391	1.36835366468596	1213.9040531237	25.0787750224437	21.7956010900028	22.6120976709305	17.3853437985503	13.8798843647565	14.7595371760114	12.1273769086775	13.0750711016764	10.620498554084	11.523646017823	8.82215010135906	9.57098316831992	-2.16	245232549.178552	24.1923584570463	8.9943722100542	3.59036042078938	218.964666110515	9.84339034864076	11.6326728044893	0	5.87998833643537	0	0	0	4.98397852094721	5.26189155473849	11.3367858779347	31.562966104746	104.386806167766	22.0524327264081	12.7108483522612	9.84339034864076	11.3367858779347	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	46.4856680992994	0	22.3898083346259	4.73686295380005	0	5.87998833643537	11.3367858779347	22.8013542680491	0	39.9148119448085	89.3130701151868	35.2282886127539	0	10.4405986853983	0	66.14	0	10.3684189495792	0	16.9339473265419	29.8861338849681	53.6536252642736	31.2563910217733	11.3367858779347	12.9901042681522	43.5055127263965	9.72084147474726	5.94559633870285	1.67181397856865	6.14209734726355	22.389586643614	4.6672762025095	3.03906588269368	8.73785497453264	11.4079532643048	7.49875536781032	0	0.612903225806452	36	1	4	4	0	4	0	2	2	5	1	5	4	3	0	3	6	7.48778000000001	143.8848	5.15614457737684
CHEMBL4175887	CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2ccsc2)c1C#N	10.3219747113331	-0.148141354820943	10.3219747113331	0.148141354820943	0.43996031848816	502.724	464.42	502.265399456	190	0	0.232051712021354	-0.477001293131083	0.477001293131083	0.232051712021354	1.19444444444444	2.05555555555556	2.80555555555556	32.1333881167413	9.47009779953182	2.58676069093824	-2.5760170659836	2.67596634808784	-2.49718010929447	7.07817559744213	-0.041232297981439	1.36835366468596	1213.9040531237	25.0787750224437	21.7956010900028	22.6120976709305	17.3853437985503	13.8668042811816	14.8096133227637	12.162100613586	12.9421339279333	10.6660440696592	11.3492783305845	8.84139990125653	9.49728671224652	-2.16	245232549.178552	24.1923584570463	8.9943722100542	3.59036042078938	218.964666110515	9.84339034864076	11.6326728044893	0	5.87998833643537	0	0	0	4.98397852094721	16.5986774326732	0	25.4965990362844	115.330320429929	17.1752855327068	12.7108483522612	9.84339034864076	11.3367858779347	5.26189155473849	4.98397852094721	28.5836990772777	84.1596570163896	6.60688196451292	45.7993638013036	0	23.0761126326216	4.73686295380005	0	5.87998833643537	11.3367858779347	22.8013542680491	0	39.9148119448085	89.3130701151868	34.5419843147582	0	11.126902983394	0	66.14	0	10.3684189495792	0	16.9339473265419	29.8861338849681	54.3399295622693	31.2563910217733	11.3367858779347	6.92373719969062	48.8855754968625	9.72084147474726	5.94436806961744	1.65775749390753	5.03261056905289	24.5071207133575	5.73730926354572	3.03457382037288	6.68495597947717	11.4046102378455	7.49669385282337	0	0.612903225806452	36	1	4	4	0	4	0	2	2	5	1	5	4	3	0	3	6	7.48778000000001	143.8848	4.91399629438162
CHEMBL4586864	CCS(=O)(=O)c1c(-c2ccc(Br)cc2)[n+]([O-])c2cc(C)ccc2[n+]1[O-]	12.9899757889267	-3.9239629393424	12.9899757889267	0.021746924078274	0.478783662130529	423.288	408.168	421.99359006	130	0	0.382673659760338	-0.617468109286625	0.617468109286625	0.382673659760338	1	1.64	2.24	79.9187312104316	10.1261296727679	2.37397469820491	-2.12987610684395	2.25982720361324	-2.45206916618505	9.10299937685016	-0.653461107502987	2.53834616102228	1080.23842497103	18.353006672199	13.5621917818424	15.9646849018848	11.7580560401774	7.54119827027977	9.98646176615728	5.64499922568672	8.75421910694216	3.95092466934879	6.18801657281152	2.63959861082984	4.02371447989979	-2.19	351737.971106783	17.6271900884449	6.27064970358503	2.95596054223287	153.113717626346	10.4145060495546	0	0	9.8372531364175	11.0334014352325	10.7198879735177	0	8.41779698432894	4.73040764190623	4.73040764190623	28.9200481661016	36.7526569652341	16.6054536527556	11.3163050984438	17.8786122681414	36.8005984695994	0	0	0	18.8734343780505	5.75285360674679	62.9152465363153	0	11.2573794865455	9.46081528381245	0	0	15.9299438979493	14.1706505910757	9.8372531364175	17.3382432492452	12.4871886913876	51.9632489737329	0	22.290780921778	0	88.02	14.8632131150867	18.8323030338835	0	22.4801830368278	15.0242667755094	10.0361710075294	12.9901042681522	43.3219396104603	0	15.9299438979493	0	26.7816348707693	3.30186477234119	0	25.3002345127866	1.14082814993281	-0.281611079617031	11.2784729071968	0	3.23587213926612	-3.9239629393424	0.176470588235294	25	0	6	0	0	0	2	1	3	4	0	8	3	0	0	0	3	2.63812	97.4678	5.30277065724028
CHEMBL3609563	CCSC1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O	12.3864460506425	-0.409347600151171	12.3864460506425	0.183576152683295	0.784478152924776	302.395	284.251	302.097665436	110	0	0.233564102463505	-0.485604281531947	0.485604281531947	0.233564102463505	1.19047619047619	1.85714285714286	2.52380952380952	32.1666201639447	9.81943013484402	2.44276476493099	-2.41405256678061	2.44581499207397	-2.43210462810677	7.99485680569556	-0.112132313608105	2.13269630359528	657.753996208068	15.1983061338198	12.4339580701767	13.2504546511044	9.95352558753707	7.17580784194618	8.22456263192684	5.86512925932876	7.34484845558057	4.06860015035978	5.53859864307793	2.92688028596154	4.06325424739792	-1.55	58503.9284005846	14.3898992615776	5.02105511874359	2.21745972966941	128.304200493577	4.73686295380005	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	11.7618849493911	0	31.1892054735371	26.021149629054	21.9499455434454	0	14.3259373219437	29.0875397137772	0	0	0	38.0430220629637	5.75285360674679	40.9654757873097	0	0	0	0	0	11.7618849493911	28.1703323404425	9.53140013787187	0	43.1134733894637	29.8385728039157	0	5.75916487165618	0	43.37	11.5664898927299	9.58907436814364	0	10.8509888409659	23.3165425163484	11.3163050984438	0	23.8946190863143	25.9802085363045	6.92373719969062	4.73686295380005	6.17384259259259	1.77678261736793	24.6376880983875	0.183576152683295	1.40328958280843	0.750618937389772	7.20437612853783	0.596971844293273	6.18952071260603	0	0.411764705882353	21	0	3	1	1	2	1	0	1	4	0	4	2	0	0	0	3	3.4837	84.4005000000001	5.62342304294349
CHEMBL3121343	CCSc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	12.8278302941547	-0.118056972789115	12.8278302941547	0.105190197992777	0.576108831022911	308.362	296.266	308.061948624	108	0	0.196192391821642	-0.332276599298912	0.332276599298912	0.196192391821642	1	1.72727272727273	2.45454545454545	32.1665537288894	9.83325319852961	2.31220818582629	-2.16857179180748	2.32169495695238	-2.20628005756632	7.98651023650743	0.097998054738834	2.01273255332606	942.98197573727	15.2672202345721	11.8431668632159	12.6596634441436	10.7027086004072	7.0434018186897	8.02900037834319	5.06104961659639	6.31377335144781	3.80633660553977	4.56179791783907	2.84467565204449	3.45524141704517	-2.4	202098.517902638	13.2759339024199	4.81266998563267	1.75290086599488	130.499061788767	4.98397852094721	0	16.7229263745506	0	0	0	9.58907436814364	4.98397852094721	0	0	42.9510904229282	17.88558774367	16.690354475091	16.5968529269295	9.58907436814364	34.3617762773535	0	9.96795704189442	0	12.0801736815113	5.75285360674679	58.6520083775576	0	0	0	0	0	11.7618849493911	27.2873005413711	0	0	38.7666175346222	41.5546388925904	0	11.0334014352325	0	62.82	0	9.58907436814364	0	11.5664898927299	27.7705066844042	16.4259908061838	0	48.1600873601608	6.92373719969062	9.96795704189442	0	0	1.57642355862098	33.1209433264046	0.768525552196187	3.20361321071639	0.663382570812225	10.4605199655109	0	2.03992514907197	0	0.117647058823529	22	1	4	1	0	1	2	1	3	4	1	5	2	0	0	0	4	3.4503	85.7987000000001	4.18708664335714
CHEMBL3900679	CCSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccc(N(C)C)cc1	5.50966836214131	0.544729510759002	5.50966836214131	0.544729510759002	0.513493566759004	414.531	388.323	414.172561692	154	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	0.931034482758621	1.55172413793103	2.03448275862069	32.1665548041476	10.1333224413859	2.20260403369554	-2.16094477409249	2.41348349063632	-2.08346111988415	7.98662175609051	0.324371922613433	2.18236097354927	945.552708500761	20.9658908473214	17.5930559401796	18.4095525211073	14.0319370629529	9.19915908902564	10.1847576486791	6.39944390960274	7.63061768505729	4.454027439988	5.2651253082578	3.02227900093802	3.7000148223682	-2.87	4132839.81733972	20.8537864826717	9.08591799862507	4.11922302153027	175.150647154398	19.1104985922506	0	22.4798646463884	5.74951183328391	0	0	4.56709964779136	0	0	10.1973636166021	18.6856221490817	42.1510560175165	31.0335680064185	21.3293926238326	14.2105888614001	17.4492712240747	0	14.7644632643934	0	12.0801736815113	46.0774999267842	36.3982024107697	0	34.3237777642322	19.1104985922506	5.68738627468356	17.2485354998517	11.7618849493911	55.9420534603272	0	0	6.92373719969062	41.5546388925904	0	17.0752422643805	0	61.64	0	0	0	0	23.0729399978516	27.8475141296316	0	33.0912775732237	30.795177750069	46.2864788209896	14.2105888614001	18.5109837558885	1.64204564541866	2.0672188808566	9.72503947257916	2.93777400716434	3.28945409265124	12.0655632191148	0	2.09517763181183	8.83340996118156	0.333333333333333	29	0	7	0	0	0	2	1	3	8	0	8	8	0	0	0	3	4.1381	117.176	4.33554607141884
CHEMBL3957310	CCSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccc(OC)cc1	5.48685500125976	0.534647631358941	5.48685500125976	0.534647631358941	0.526909165923449	401.488	378.304	401.140927216	148	0	0.202803142721214	-0.496765883121212	0.496765883121212	0.202803142721214	0.857142857142857	1.5	2	32.1665547458933	10.1344287917552	2.20206651473587	-2.14972970252774	2.41338246741871	-2.0126001965885	7.98662050394977	0.324371919188521	2.191881890366	916.119012039695	20.0956473593183	16.5540906351435	17.3705872160712	13.6592582628907	8.69349753597154	9.67909609562503	5.68664423448311	6.91781800993766	4.16034348587716	4.97144135414696	2.85372514991998	3.53146097135017	-2.87	2923040.56635555	19.8795955705482	8.87922327711133	3.72702645683311	168.139416599305	18.9474518152002	5.74951183328391	22.4798646463884	5.74951183328391	0	0	4.56709964779136	0	0	10.1973636166021	18.6856221490817	42.1510560175165	11.2508377663806	28.4391901651101	18.9474518152002	11.7618849493911	0	14.7644632643934	0	12.0801736815113	34.1920437718569	36.3982024107697	0	40.0732895975161	18.9474518152002	0	22.9980473331356	11.7618849493911	48.9565070362503	0	0	6.92373719969062	41.5546388925904	0	17.0752422643805	0	67.63	0	0	0	0	23.0729399978516	27.909639688232	0	40.2010751145013	40.965302058561	17.1211008162927	18.9474518152002	23.6769627096448	1.62066575858739	0	9.62806920298984	1.74191930167129	4.00378815316812	11.5076928487444	0	2.08017763181183	6.40739106004903	0.3	28	0	7	0	0	0	2	1	3	8	0	8	8	0	0	0	3	4.0807	109.401	4.23882418684427
CHEMBL3747394	CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC)C(=O)O	13.2699426319796	-1.02687481690811	13.2699426319796	0.029292905508538	0.326429554592257	526.718	480.35	526.340672572	210	0	0.325987090765998	-0.485543656316834	0.485543656316834	0.325987090765998	1.02631578947368	1.65789473684211	2.13157894736842	16.481758265051	9.72434389974342	2.35699189991091	-2.34515267568696	2.40960891604969	-2.45267009850912	5.95326897870772	-0.140163936417445	2.46143710366917	1137.62397618491	28.8361343353245	24.6044061431155	24.6044061431155	17.7646404104213	13.7763068077273	13.7763068077273	11.254316748213	11.254316748213	7.91538048687333	7.91538048687333	4.95985373332007	4.95985373332007	-3.09	114137564.067428	31.1296772602319	12.6370263398869	6.48041641132675	227.513621100942	19.7272786004384	24.0921626217933	5.78324494636494	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	67.0197161576836	61.9330278801735	23.0686653395546	0	24.2270019008562	17.6597299636683	0	9.88388825179769	11.3328965155582	99.577687370451	6.60688196451292	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	39.9820797999612	21.548821243453	18.2566337152488	101.961658623466	30.331835342308	0	0	0	97.63	17.4261365864966	19.4901389470562	0	29.6302031557875	24.4090178569709	29.6624742240945	0	6.06636706846161	71.2323612510105	25.2306300718492	4.73686295380005	7.87490777077624	0	37.4213055251358	12.4080176588845	2.71270308015724	-0.865093050691637	8.93182121776614	2.262088466649	18.2542493313228	0	0.580645161290323	38	2	7	0	0	0	1	1	2	5	2	7	13	0	0	0	2	6.14562000000001	150.949	5.79588001734408
CHEMBL3747703	CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC)C(=O)O	13.2770170593837	-1.02148708542663	13.2770170593837	0.180969492198042	0.298812369582345	528.734	480.35	528.356322636	212	0	0.325987090765998	-0.490601251522218	0.490601251522218	0.325987090765998	1.05263157894737	1.68421052631579	2.15789473684211	16.4899576243054	9.72433798466339	2.35720260230961	-2.34612270887441	2.41013565949128	-2.45267117075888	5.9529525626393	-0.140116878226891	2.453778238965	1094.17482316834	28.8361343353245	24.7207217173412	24.7207217173412	17.7646404104213	13.9237515867079	13.9237515867079	11.4852926920972	11.4852926920972	8.11647408697244	8.11647408697244	5.01876280489995	5.01876280489995	-2.8	114137564.067428	31.4179420652605	12.8322762489618	6.60351900307702	228.146332753094	24.8338059952791	24.0921626217933	0	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	67.0197161576836	67.3480183495702	17.6536748701578	6.1039663877483	24.5389921116251	11.8764850173034	0	9.88388825179769	11.3328965155582	105.681653758199	6.60688196451292	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	45.4093286361853	16.7542840593812	18.2566337152488	101.961658623466	30.331835342308	0	0	0	100.79	18.1151125048481	19.8021291578251	0	29.2619486788194	18.659506023687	35.4119860573784	0	0	71.2323612510105	31.2969971403108	4.73686295380005	7.98604260395653	0	25.0866872205244	22.8075560065632	3.01205486086545	-0.829221253954605	9.05970936016727	1.7167366136594	18.827101254885	0	0.612903225806452	38	3	7	0	0	0	1	1	2	5	3	7	13	0	0	0	2	5.93742000000001	151.9488	5.72124639904717
CHEMBL112769	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OC(C)(C)C	13.4230453204136	-1.89031585600647	13.4230453204136	0.070495471088074	0.271993804176234	463.49	438.29	463.17433552	176	0	0.342676338223132	-0.507941164200177	0.507941164200177	0.342676338223132	1.26470588235294	2.02941176470588	2.73529411764706	16.6467535468767	9.85715391356407	2.45095474014618	-2.31257155566245	2.39802097314947	-2.43922780227128	6.02429228183924	-0.171839044303272	1.76907802703975	1449.99727862209	24.4134846045141	19.377132828863	19.377132828863	16.0308424151618	11.0756395720849	11.0756395720849	9.59532314426948	9.59532314426948	6.22355337258451	6.22355337258451	4.48275648198794	4.48275648198794	-3.72	41574860.5702365	22.0910515502098	7.39301700452959	3.26552798141234	194.81009340592	24.3546059750095	17.9574446087805	5.60105081098369	0	5.55926689505201	5.96930528795185	4.79453718407182	9.77851570501903	0	0	12.0794499264412	51.4575014958443	22.0765786895558	35.2273651844581	24.5820435112899	23.0868307995682	0	9.55107816873857	5.15571272675054	58.4695104140814	0	56.8730783197583	0	17.1373678229808	5.55926689505201	0	5.74951183328391	0	37.5490896368908	33.1216779030177	0	56.3695763884765	34.2157181846688	0	22.290780921778	0	123.24	17.1714069099192	19.8021291578251	0	42.0081417050814	27.854232413475	5.563451491697	6.06636706846161	35.9045386324021	20.7712115990719	5.15571272675054	14.5584300584839	6.69199311170182	0	36.1044166047921	25.9554408101797	0.824452094947905	-0.68831422130066	6.48546056208168	1.63932540043636	7.32055897049438	0	0.36	34	2	9	0	2	2	1	2	3	9	2	9	3	0	0	0	5	2.9342	124.6216	7.82390874094432
CHEMBL84	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1	13.2303226221363	-1.84066967625995	13.2303226221363	0.104072482762404	0.486542021210503	421.453	398.269	421.163770836	160	0	0.342676338223108	-0.507598177449687	0.507598177449687	0.342676338223108	1.25806451612903	2.03225806451613	2.74193548387097	16.55134297301	9.85755114768909	2.44923328639207	-2.31259946648539	2.39210525248854	-2.43917899001197	5.88893560164595	-0.171837869189016	1.74877211032388	1327.26209325344	22.0766213113306	17.5986410503961	17.5986410503961	14.7402378534117	10.2062755642859	10.2062755642859	8.466876053849	8.466876053849	6.25254668624455	6.25254668624455	4.58203555683446	4.58203555683446	-3.23	12269942.1577086	19.7168799639841	6.63316618851252	2.71566494618565	177.877136632485	24.4169271221233	12.3563937977968	5.60105081098369	0	5.55926689505201	5.96930528795185	4.79453718407182	9.77851570501903	0	0	6.92373719969062	44.7816338621268	28.6213350954684	29.0127646049228	19.7444549275533	16.8722302200329	0	14.450987899589	0	38.6420044099384	14.0953439653544	56.8730783197583	0	17.1373678229808	5.55926689505201	0	5.74951183328391	0	44.7286919425767	34.8288457251936	0	35.5983647894046	29.0600054579183	0	22.290780921778	0	104.89	11.5703560989355	19.8021291578251	0	24.3364823157748	41.1209725025323	16.5131271978588	0	29.6899380528668	25.0616207646665	0	9.72084147474726	6.71434572605915	0	32.2765911981267	22.1798388634829	2.02975911367506	-0.532308565534644	7.0477191557357	0.104072482762404	2.40769151582647	3.85562384319953	0.347826086956522	31	2	8	0	2	2	1	2	3	8	2	8	3	0	0	0	5	1.8468	113.5806	7.20760831050175
CHEMBL2408021	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4C(=O)C5=C(CCCC5)C4=O)c(O)ccc3nc2-1	13.4311175444597	-1.91379159300824	13.4311175444597	0.050194126686246	0.306161782547837	527.533	502.333	527.16925014	198	0	0.342676338223108	-0.507578299059129	0.507578299059129	0.342676338223108	1.05128205128205	1.76923076923077	2.46153846153846	16.5514065810744	9.85754743249826	2.45278914974975	-2.31260220468509	2.40545497706687	-2.43917903426572	6.19127328428621	-0.171862615374996	1.33378195419646	1740.90687449678	27.2144495128353	21.24356475607	21.24356475607	18.723401101006	13.1244170404364	13.1244170404364	10.5897567823972	10.5897567823972	8.56888363059734	8.56888363059734	6.36292963335721	6.36292963335721	-4.31	1111028940.77523	23.7810454043517	8.09486140242278	3.14681883117088	221.68856817971	19.5170173912728	12.3563937977968	5.60105081098369	0	17.373626353755	5.96930528795185	19.2835212830659	9.77851570501903	0	0	6.92373719969062	56.3695763884765	33.2227877496943	35.5575210108353	29.3335292956969	28.6865896787359	0	14.450987899589	0	64.3252909016424	0	68.0192873798968	0	17.1373678229808	5.55926689505201	0	5.74951183328391	0	42.4477074359253	44.4179200933373	0	61.2816512811087	40.2062145180568	0	22.290780921778	0	139.03	11.5703560989355	29.3912035259687	0	60.367257569697	57.4055362111625	12.841643245852	15.5333764471034	19.0564713366138	6.06636706846161	0	9.72084147474726	6.66479250088731	0	57.956505691067	22.4416439682911	2.00019923523719	-1.43958840325465	6.59225624234947	2.98340471534131	1.55078605008123	0	0.344827586206897	39	2	10	1	3	4	1	2	3	9	2	10	3	0	0	0	7	2.5246	137.2406	6.98716277529483
CHEMBL2408025	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4C(=O)C5=C(CCCC5)C4=O)c(OC)ccc3nc2-1	13.4974398585093	-1.89833876931678	13.4974398585093	0.051411307814627	0.308664151749132	541.56	514.344	541.184900204	204	0	0.342676338223108	-0.49638039718214	0.49638039718214	0.342676338223108	1.075	1.8	2.475	16.5515111712661	9.85754583970565	2.45297196341795	-2.31260890304953	2.40720934111511	-2.43917903782694	6.19131808921337	-0.171862401656449	1.3476363704923	1758.25538557907	27.9215562940219	22.2045994510339	22.2045994510339	19.2614059034668	13.5131826783822	13.5131826783822	10.7728912866943	10.7728912866943	8.77054379492003	8.77054379492003	6.54259583823022	6.54259583823022	-4.31	1888382925.38424	24.711058986531	8.59324697020545	3.22302041459463	228.372821771417	19.1473529502322	12.3563937977968	5.60105081098369	0	17.373626353755	5.96930528795185	19.2835212830659	9.77851570501903	0	0	6.92373719969062	56.3695763884765	33.2227877496943	42.6673185521129	28.9638648546563	28.6865896787359	0	14.450987899589	0	64.3252909016424	7.10979754127753	68.0192873798968	0	17.1373678229808	10.2961298488521	0	5.74951183328391	0	44.4509775823622	44.4179200933373	0	61.2816512811087	40.2062145180568	0	22.290780921778	0	128.03	11.5703560989355	24.284676131128	0	54.6177457364131	52.2053723382846	23.7913189520138	4.89990973085048	36.7997355941443	6.06636706846161	0	14.4577044285473	12.3766668564117	0	58.5112745326428	11.8257502506068	2.67038368794644	-0.710953269056328	7.15714821765811	3.11531496262015	1.76222579245535	1.54218896871491	0.366666666666667	40	1	10	1	3	4	1	2	3	9	1	10	4	0	0	0	7	2.8276	142.1278	7.29242982390206
CHEMBL273862	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	13.0245684261359	-1.8256698888233	13.0245684261359	0.110128531414607	0.499432745361544	364.357	348.229	364.105921612	136	0	0.342676338223108	-0.50794155187595	0.50794155187595	0.342676338223108	1.25925925925926	2.07407407407407	2.85185185185185	16.5513296623211	9.85765931206322	2.4486831367098	-2.31257715622483	2.38268559654109	-2.4391788759164	5.86436446037375	-0.171837407274566	1.79553253667449	1213.19812299344	18.9219207729514	14.5216709428992	14.5216709428992	12.9188706483657	8.71941748586553	8.71941748586553	6.9761690320456	6.9761690320456	5.49115034275225	5.49115034275225	3.97309280375062	3.97309280375062	-3.19	2143417.03351462	16.0179888946945	5.17030344864262	2.02690862018279	153.022476619092	19.5170173912728	12.3563937977968	5.60105081098369	0	5.55926689505201	5.96930528795185	4.79453718407182	9.77851570501903	0	0	6.92373719969062	36.7526569652341	16.5131271978588	29.0127646049228	19.7444549275533	16.8722302200329	0	9.55107816873857	0	32.0972480040258	0	57.3759938965229	0	17.1373678229808	5.55926689505201	0	5.74951183328391	0	25.7334382463718	28.284089319281	0	30.0349132977076	35.1263725263799	0	22.290780921778	0	101.65	11.5703560989355	19.8021291578251	0	24.3364823157748	34.5762160966197	10.9496757061618	0	35.7563051213284	6.06636706846161	4.98397852094721	4.73686295380005	6.64685198025746	0	29.8300011722582	21.3093392805095	1.25153695379029	-0.585111573197792	8.48241921822933	0.110128531414607	1.871501103405	0	0.25	27	2	7	0	2	2	1	2	3	7	2	7	1	0	0	0	5	1.7852	96.1896	4.46218090492673
CHEMBL3960465	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)C(C)(C)C)[C@H]21	12.678913457537	-0.853914971794732	12.678913457537	0.061192686415449	0.20399957041114	521.695	474.319	521.335252844	210	0	0.311009200618168	-0.461480245389732	0.461480245389732	0.311009200618168	1.21621621621622	1.89189189189189	2.48648648648649	16.5500692262346	9.65001390734228	2.41519858053069	-2.43076883362928	2.44770564691116	-2.41480634246318	5.77556981266208	-0.161966049499771	2.12324792537807	858.806688583137	27.9134846045141	23.5291622915244	23.5291622915244	17.2594764763115	13.6872287758867	13.6872287758867	12.0554556247215	12.0554556247215	7.66966139376524	7.66966139376524	5.21331618110574	5.21331618110574	-2.19	54108610.4808254	31.030282026186	13.5590869884808	8.95478208619078	221.370786806131	14.5802533024408	12.2079327754966	0	5.90717972935151	0	11.9386105759037	19.5908645769928	5.4800965981212	0	0	45.9230091192641	69.7813207593294	12.3387276690874	23.8576845262325	34.1711178794336	17.8457903052552	0	5.4800965981212	35.0045207002037	105.302989298635	0	23.8011648505709	0	0	5.4800965981212	0	0	0	46.4714698881181	23.8573374598156	35.0045207002037	86.9910901353904	23.8011648505709	0	0	0	122.16	29.4994082621967	19.4901389470562	0	48.5865391061977	18.7595492920134	12.841643245852	5.57310453006927	26.2513081971931	13.8474743993812	32.0755347198829	14.6809789323774	11.5776276976727	0	36.8492758280419	19.8186953028109	2.0012207264437	-0.682856574529348	0	7.21516253802466	13.3042078148688	0	0.758620689655172	37	3	8	2	0	2	0	0	0	7	3	8	11	0	0	0	2	4.7334	140.222	5.14266750356873
CHEMBL3938354	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)CCc3ccccc3)[C@H]21	12.7355657476119	-0.861740568082629	12.7355657476119	0.053874156349667	0.157457865459423	569.739000000001	522.363	569.335252844	226	0	0.308430804980869	-0.461699068283526	0.461699068283526	0.308430804980869	1.14634146341463	1.8780487804878	2.5609756097561	16.5490072320469	9.6500175555422	2.41416545166858	-2.43070663860244	2.44757381474868	-2.41440561907622	5.75857704904468	-0.158569644062168	1.62696796391303	1068.59957914946	29.9405823420095	24.8301271998456	24.8301271998456	19.6037945035721	15.0550191595962	15.0550191595962	11.8756051737378	11.8756051737378	8.54232066820813	8.54232066820813	6.02105972552813	6.02105972552813	-2.97	757204890.43149	32.5433734011258	15.8738843048919	9.8182264547277	243.697996783401	14.5802533024408	12.2079327754966	0	5.90717972935151	0	11.9386105759037	19.5908645769928	5.4800965981212	0	0	76.2548444615722	60.9943822748805	18.7595492920134	18.4426940568357	34.1711178794336	17.8457903052552	0	5.4800965981212	29.589530230807	97.3734209454155	0	59.696451684576	0	0	5.4800965981212	0	0	0	46.4714698881181	30.2781590827416	29.589530230807	78.2041516509416	54.133000192879	0	0	0	122.16	24.0844177928	19.4901389470562	0	55.0073607291238	25.1803709149394	18.405094737549	5.57310453006927	5.4800965981212	44.1793097416893	32.0755347198829	14.6809789323774	11.6579957020867	0	37.1873890150074	20.0159715724674	3.78049201065568	-0.703155123566125	9.56720431367936	7.82793137158969	8.1661711380798	0	0.606060606060606	41	3	8	2	0	2	1	0	1	7	3	8	14	0	0	0	3	5.3201	155.53	5.20760831050175
CHEMBL3965327	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)Cc3ccccc3)[C@H]21	12.7237716592599	-0.877537893185509	12.7237716592599	0.047692491345201	0.179205952037303	555.712	510.352	555.31960278	220	0	0.31004472167542	-0.461480245389732	0.461480245389732	0.31004472167542	1.15	1.875	2.55	16.5490185154661	9.65001747182432	2.41415666336827	-2.43070650280289	2.4475090048	-2.41444101578416	5.76435659682127	-0.158527096491429	1.65507548162704	1052.60349398814	29.233475560823	24.1230204186591	24.1230204186591	19.1037945035721	14.5550191595962	14.5550191595962	11.5523818690345	11.5523818690345	8.27298310091073	8.27298310091073	5.87525231738031	5.87525231738031	-2.97	454322987.022691	31.5562315217821	15.1451856635059	9.02870777364958	237.333054669005	14.5802533024408	12.2079327754966	0	5.90717972935151	0	11.9386105759037	19.5908645769928	5.4800965981212	0	0	76.2548444615722	54.5735606519545	12.3387276690874	24.8635156797617	34.1711178794336	17.8457903052552	0	5.4800965981212	29.589530230807	90.9525993224895	0	59.696451684576	0	0	5.4800965981212	0	0	0	46.4714698881181	30.2781590827416	29.589530230807	71.7833300280156	54.133000192879	0	0	0	122.16	24.0844177928	19.4901389470562	0	55.0073607291238	18.7595492920134	18.405094737549	5.57310453006927	5.4800965981212	44.1793097416893	32.0755347198829	14.6809789323774	11.6341124584286	0	37.1506435761147	19.9809619031622	3.55108293409291	-0.76481237573018	9.13495579508362	7.1554671408949	8.15758856795329	0	0.59375	40	3	8	2	0	2	1	0	1	7	3	8	13	0	0	0	3	4.93	150.913	5.23657200643706
CHEMBL3962831	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)c3ccc(Cl)cc3)[C@H]21	12.7209986493055	-0.940532507697982	12.7209986493055	0.028290039458119	0.167023842477008	576.13	533.794	575.264980364	220	0	0.337911554451156	-0.461480245389732	0.461480245389732	0.337911554451156	1.175	1.875	2.525	35.4956924209692	9.65001728161821	2.41430471119624	-2.43070327171908	2.44769510177201	-2.41440015203935	6.3019322739291	-0.158130797996543	1.68521077059107	1085.65973296731	29.3966122676395	23.7165278412921	24.4724567873106	19.0144781060951	14.1975782174372	14.5755426904464	11.3123486495523	11.7487844300243	8.13721288892779	8.38918920426727	5.69055224405023	5.81654040171997	-2.68	416127971.991975	31.842436869301	14.8054934597313	8.65761253079541	241.27137878149	14.5802533024408	12.2079327754966	0	5.90717972935151	0	11.9386105759037	14.7963273929209	10.274633782193	0	0	57.5239490094967	73.2755774341039	17.3613609828287	24.0061455485327	34.1711178794336	29.4467301954877	0	5.4800965981212	29.589530230807	84.5317776995634	0	58.6527179298557	0	0	5.4800965981212	0	0	11.6009398902325	46.4714698881181	19.0628002757437	29.589530230807	76.5778672120874	48.0666331244174	5.02263331374133	0	0	122.16	24.0844177928	19.4901389470562	0	54.1499905978947	23.7821826057547	12.841643245852	17.7058386669925	17.6128307350444	13.8474743993812	32.0755347198829	26.2819188226099	11.6053335316294	5.89339954252089	37.2537066246425	20.4481349844814	2.99876155220971	-1.01774448410116	6.15329538783928	6.81739135743113	8.12549928112469	0	0.580645161290323	40	3	8	2	0	2	1	0	1	7	3	9	12	0	0	0	3	5.65450000000001	151.5425	4.66354026615147
CHEMBL3978774	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]21	12.7275144243398	-1.04746409206012	12.7275144243398	0.002467715139557	0.125983120521059	586.682	544.346	586.289030924	230	0	0.337918379489776	-0.461480245389732	0.461480245389732	0.337918379489776	1.19047619047619	1.88095238095238	2.5	16.62869753518	9.65001726804694	2.4145363909544	-2.4307027870968	2.44779843998379	-2.41440045093308	5.89640638810114	-0.384442458541351	1.6878920711238	1179.35124536804	30.9739625368291	24.6022735447106	24.6022735447106	19.9251617086181	14.5973511503527	14.5973511503527	11.6094394341485	11.6094394341485	8.37111444043592	8.37111444043592	5.82380988835538	5.82380988835538	-3.57	1018348419.89107	32.9384043049706	15.0612333415065	8.7169490085873	245.621088277108	14.5802533024408	12.2079327754966	0	5.90717972935151	5.68738627468356	11.9386105759037	24.9106456616865	10.274633782193	0	0	45.9230091192641	61.1428432971807	24.4714618060106	28.9294565973504	39.0944289282512	23.5331765799388	0	5.4800965981212	29.589530230807	84.5317776995634	0	63.7444028848799	0	0	5.4800965981212	5.68738627468356	0	0	51.3947809369358	19.0628002757437	39.7038484995725	76.5778672120874	48.0666331244174	0	0	0	165.3	29.0077288416176	29.6044572158217	0	65.7552829187397	19.262464868778	11.9939261529953	29.7455648719676	0	13.8474743993812	32.0755347198829	14.6809789323774	11.5230675063467	0	47.6239927536227	30.8779559395874	2.52186238381228	-1.44653284986069	4.8363200791973	6.1919164187449	8.03808443521613	0	0.580645161290323	42	3	11	2	0	2	1	0	1	9	3	11	13	0	0	0	3	4.9093	153.1869	5.08618614761628
CHEMBL3947137	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)c3ccc4ccccc4c3)[C@H]21	13.0226651232721	-0.930539698846046	13.0226651232721	0.039908373362905	0.153639670184955	591.745	546.385	591.31960278	232	0	0.337932582681096	-0.461480245389732	0.461480245389732	0.337932582681096	1.09302325581395	1.83720930232558	2.55813953488372	16.5491927148019	9.65001721183741	2.41449145881383	-2.43070380166275	2.44796867644496	-2.41440069445441	5.95179526253318	-0.158131251814863	1.43274132383045	1350.70668305904	31.0952828803888	25.5706141758518	25.5706141758518	20.5869577511665	15.5026129167889	15.5026129167889	12.3673854419297	12.3673854419297	9.04245683272977	9.04245683272977	6.42087277562016	6.42087277562016	-3.49	2572717732.83995	32.4243931761168	14.7983515786503	8.32812489952456	253.649777086343	14.5802533024408	12.2079327754966	0	5.90717972935151	0	11.9386105759037	14.7963273929209	10.274633782193	0	0	76.2548444615722	71.9152917261103	12.3387276690874	24.0061455485327	34.1711178794336	28.6182387341848	0	5.4800965981212	29.589530230807	84.5317776995634	0	71.8291858214992	0	0	5.4800965981212	0	0	0	46.4714698881181	19.0628002757437	29.589530230807	76.5778672120874	66.2657343298022	0	10.7724484289296	0	122.16	24.0844177928	19.4901389470562	0	48.5865391061977	24.3230007837104	23.6140916747816	5.57310453006927	17.6128307350444	44.1793097416893	32.0755347198829	14.6809789323774	11.7851307378893	0	37.8311869360004	22.0743719665144	3.11785484454551	-0.933997630487989	12.8828587254996	6.91794757112659	8.15798018224547	0	0.514285714285714	43	3	8	2	0	2	2	0	2	7	3	8	12	0	0	0	4	6.15430000000001	164.0385	4.76195389687121
CHEMBL3933005	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)c3ccccc3)[C@H]21	12.7109289230369	-0.90393245100864	12.7109289230369	0.04933162918726	0.193328461607337	541.685	498.341	541.303952716	214	0	0.337909795935764	-0.461480245389732	0.461480245389732	0.337909795935764	1.15384615384615	1.87179487179487	2.53846153846154	16.5491741800479	9.65001728395616	2.41420909809564	-2.43070297464451	2.44753003134918	-2.41439969287595	5.89268295650929	-0.158130698827132	1.6828548632619	1036.63284163757	28.5263687796364	23.4159136374725	23.4159136374725	18.6206312559777	14.0979123784096	14.0979123784096	11.1714810285059	11.1714810285059	8.06678028681361	8.06678028681361	5.67881648359371	5.67881648359371	-2.97	294657861.841476	30.5697499199499	14.4251647278452	8.50587205748364	230.968112554608	14.5802533024408	12.2079327754966	0	5.90717972935151	0	11.9386105759037	14.7963273929209	10.274633782193	0	0	64.122110324649	61.1428432971807	12.3387276690874	24.0061455485327	34.1711178794336	17.8457903052552	0	5.4800965981212	29.589530230807	84.5317776995634	0	59.696451684576	0	0	5.4800965981212	0	0	0	46.4714698881181	19.0628002757437	29.589530230807	76.5778672120874	54.133000192879	0	0	0	122.16	24.0844177928	19.4901389470562	0	48.5865391061977	24.3230007837104	12.841643245852	5.57310453006927	35.8119319404292	13.8474743993812	32.0755347198829	14.6809789323774	11.6094515989952	0	37.1482122748973	19.9436220520728	3.09485114844	-0.88143993456391	8.425472950164	7.01211265722024	8.14771725277439	0	0.580645161290323	39	3	8	2	0	2	1	0	1	7	3	8	12	0	0	0	3	5.0011	146.5325	5.48148606012211
CHEMBL3901841	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(C)=O)[C@H]21	12.608420260258	-0.820789971794731	12.608420260258	0.070221612035284	0.234534421712121	479.614	438.286	479.288302652	192	0	0.308430804980869	-0.461910204983638	0.461910204983638	0.308430804980869	1.26470588235294	1.97058823529412	2.58823529411765	16.5485269763099	9.65001852979487	2.41358999545998	-2.43069025478858	2.44713831428873	-2.41433873152718	5.75418432054522	-0.15844323976461	2.10034897913025	777.11081947644	25.4134846045141	21.0291622915244	21.0291622915244	16.0481516109063	12.4372287758867	12.4372287758867	10.0095797699534	10.0095797699534	7.11621452316833	7.11621452316833	5.11987281914243	5.11987281914243	-2.19	16665101.4562109	28.0501123422556	13.0465314894369	7.94372950774541	202.275960462941	14.5802533024408	12.2079327754966	0	5.90717972935151	0	11.9386105759037	19.5908645769928	5.4800965981212	0	0	45.9230091192641	49.0101091602575	19.262464868778	18.4426940568357	34.1711178794336	17.8457903052552	0	5.4800965981212	29.589530230807	91.4555148992541	0	23.8011648505709	0	0	5.4800965981212	0	0	0	46.4714698881181	23.8573374598156	29.589530230807	73.1436157360092	23.8011648505709	0	0	0	122.16	24.0844177928	19.4901389470562	0	48.5865391061977	18.7595492920134	12.841643245852	17.9769383278811	0	13.8474743993812	32.0755347198829	14.6809789323774	11.1812088120711	0	35.5082681749806	19.4560222822138	2.72182226214207	-0.7193793004252	0	7.30380398661046	9.38158711574046	0	0.730769230769231	34	3	8	2	0	2	0	0	0	7	3	8	11	0	0	0	2	3.7072	126.441	4.94309514866353
CHEMBL503	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	12.5441060811249	-0.597086268091028	12.5441060811249	0.085363711715173	0.671999391844661	404.547	368.259	404.256274252	162	0	0.308430804980909	-0.462187766692791	0.462187766692791	0.308430804980909	1.31034482758621	2.06896551724138	2.75862068965517	16.549875247397	9.64973567299179	2.41758705550116	-2.43258160094677	2.44917154474022	-2.41773808485042	5.71935283643631	-0.162034452534628	1.7401695799133	666.182169981736	21.1290275541379	18.1737004055606	18.1737004055606	13.7780960008766	11.2594978329048	11.2594978329048	9.35502687999935	9.35502687999935	6.93497294396667	6.93497294396667	5.06989596273494	5.06989596273494	-1.62	2389463.97905511	22.0739189355137	9.46097994704421	5.30229378729307	174.080588545293	14.5802533024408	12.2079327754966	0	0	0	11.9386105759037	9.58907436814364	0	0	0	45.9230091192641	49.0101091602575	12.3387276690874	18.4426940568357	24.1693276705845	11.9386105759037	0	0	29.589530230807	84.5317776995634	0	23.8011648505709	0	0	0	0	0	0	35.3570371339893	19.0628002757437	29.589530230807	66.2198785363186	23.8011648505709	0	0	0	72.83	6.1039663877483	14.6956017629844	0	42.4031770666491	24.1745397614102	25.683286491704	5.57310453006927	0	13.8474743993812	32.0755347198829	9.4737259076001	11.5059927337173	0	24.213162923245	9.89343956573144	1.27266219450743	0.754818280857657	0	9.70106347776032	8.32552749084755	0	0.75	29	1	5	2	1	3	0	0	0	5	1	5	6	0	1	1	3	4.1955	110.8378	5.26760624017703
CHEMBL4449350	CC[C@H](C)[C@@H](CCCCCCC/C=C/C=C/CCc1cc(O)cc(O)c1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	10.2948074588444	-1.42303869607646	10.2948074588444	0.08391205391607	0.129169697190502	536.706	488.322	536.334918496	216	0	0.186471413390704	-0.507812710535426	0.507812710535426	0.186471413390704	0.868421052631579	1.5	2.15789473684211	16.7089163528	9.94859098433896	2.44560250104485	-2.41238004265193	2.27228024062652	-2.59461889518306	5.36306457706688	-0.314736171141237	1.59426030068699	819.291785646669	27.9156383156272	22.8608565156343	22.8608565156343	18.2604579106716	14.0588164398647	14.0588164398647	10.3550991294502	10.3550991294502	7.24070402479426	7.24070402479426	4.64003912703918	4.64003912703918	-1.94	155442144.890721	32.272953775459	17.6089583436158	11.043234111457	226.797469619308	40.1128902766443	35.914889217561	6.29002672933521	0	0	0	0	0	0	0	70.2556629413468	55.7181997894117	6.06636706846161	12.7108483522612	40.1128902766443	0	0	0	5.91790604616139	114.865549296718	6.60688196451292	48.0666331244174	0	11.4990236665678	0	0	11.4990236665678	0	74.0559050016339	15.8945475305261	5.91790604616139	77.1983204974124	42.5031816327204	0	0	0	139.84	37.3127742448413	30.6391643690442	0	23.5208961004775	0	69.7716677209571	6.06636706846161	12.1327341369232	6.07602010683388	32.0755347198829	9.4737259076001	11.5864146856143	0	0	58.7232716790848	0.909304097439049	0.410929655845449	4.6630670352706	11.8307098131255	3.7096363669537	0	0.666666666666667	38	6	8	0	1	1	1	0	1	8	6	8	17	0	1	1	2	4.10470000000001	146.7868	4.67778070526608
CHEMBL1221512	CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS	13.3932505724461	-3.3496281362316	13.3932505724461	0.047273834988031	0.157749402025894	559.795	514.435	559.27497816	212	0	0.328422788160237	-0.461443024118615	0.461443024118615	0.328422788160237	1.13513513513514	1.78378378378378	2.32432432432432	32.2277173273494	9.9905407651387	2.29601389539761	-2.28334164407965	2.13103007619687	-2.50234206008399	7.90184265171649	-0.152511052283305	3.07872007887106	914.146888994472	28.0098609216914	22.6829023273283	24.393826099256	17.3555929250621	12.7967415357845	15.4897105846022	9.81999245792202	12.4448933401913	5.97107900150829	7.41738028612605	3.51147726501338	4.30443132040787	-1.66	48961347.932518	33.3682965478212	17.0323657550865	14.1727425946946	227.500460175948	25.8409705927749	21.9830603533138	0	5.90717972935151	0	5.96930528795185	4.79453718407182	13.2123341684008	12.628789148013	0	50.6001313646153	31.7496535601656	37.0578824773927	18.463701959008	27.4805972600727	34.3425273017338	0	10.6335772080127	11.6515735233236	77.290868930481	30.9131147674305	35.895286834005	0	0	16.3672446851748	0	0	12.628789148013	81.5408520320032	35.3208750350873	5.91790604616139	46.1000435363115	30.331835342308	0	0	0	136.82	39.9635117583654	18.0068713524726	0	43.202966521569	12.2976100126594	18.2400422981344	0	13.8474743993812	30.331835342308	37.1098407554069	15.2073933847623	34.893614030866	4.23892676248932	26.0512567642489	6.11335689728141	6.9090792639027	-0.637185709590839	8.16611001445393	0.874626621882271	8.37873237958672	-3.3496281362316	0.692307692307692	37	4	9	0	0	0	1	0	1	9	4	11	18	0	0	0	1	1.7468	150.4466	4.1249387366083
CHEMBL3770690	CC[C@H](C)[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@](C)(O)CCCC(C)(C)O)CC[C@]23C)C1(C)C	13.041680939054	-0.862094301805462	13.041680939054	0.042169587742505	0.224242331431225	591.918	526.398	591.48627418	244	0	0.322979292649298	-0.460631254186732	0.460631254186732	0.322979292649298	0.952380952380952	1.57142857142857	2.16666666666667	16.5462300762656	9.34755833267287	2.71128937471496	-2.70265623261691	2.75518376931772	-2.66501528647395	5.756559569191	-0.24919968097486	1.56467752172882	987.763362368532	31.6814337969452	28.6324643831862	28.6324643831862	19.1543204101193	17.2438111923241	17.2438111923241	17.6786479178608	17.6786479178608	14.3848559216833	14.3848559216833	11.4111317456557	11.4111317456557	-0.69	599113461.997125	34.1882830757693	11.2803964491987	5.51177116506271	256.486559700745	25.7901126154844	12.1458072168963	0	0	0	5.96930528795185	4.79453718407182	0	0	0	54.8869820207604	130.813929467329	5.41499046939678	17.3060680097157	24.850982322394	5.96930528795185	0	0	56.9831595855563	169.318285075704	0	0	0	0	5.73366747716219	0	0	0	50.7407626990859	9.53140013787187	51.2494921083941	139.866409849092	0	0	0	0	113.01	23.3479088388636	20.1141193685939	0	51.4869516917715	24.6774553381748	57.7873946063341	0	0	27.6949487987625	41.5424231981437	10.4705304309622	6.20470642082417	0	13.041680939054	34.0434048338675	4.56435427100373	0.731444150214388	-0.581681980815794	9.11467205699931	21.7147526421861	0	0.972222222222222	42	5	6	4	0	4	0	0	0	6	4	6	9	4	0	4	4	6.61970000000001	168.4708	5.07572071393812
CHEMBL3099299	CC[C@H](C)[C@H](N)COc1ccc(OC)c2c1cc(C(=O)OC)n2C	11.9644036494176	-0.404620687653696	11.9644036494176	0.045424618921643	0.788036987170296	334.416	308.208	334.189257312	132	0	0.354198825774795	-0.494544592223054	0.494544592223054	0.354198825774795	1.29166666666667	1.95833333333333	2.54166666666667	16.5245958178074	10.0101953680643	2.20033500121033	-2.19007887197965	2.35231977559508	-2.33714071820816	5.99702820592862	0.059021103979591	2.42673337327888	723.367326800773	17.853006672199	14.9585219348663	14.9585219348663	11.4382893678262	8.07174965713333	8.07174965713333	5.9688085667894	5.9688085667894	4.53846001494575	4.53846001494575	2.65298947631189	2.65298947631189	-2.21	244726.721302136	18.1333297245719	7.57291782774689	3.33240722467968	142.023669188385	24.5113559863537	23.7998336259292	0	0	0	5.96930528795185	0	4.79453718407182	0	0	20.2682960223073	24.1170072515462	18.4757370262899	19.7362958001713	19.005126045472	16.8722302200329	0	4.56709964779136	18.6992455060008	26.3101368514552	20.826477047068	23.8930292002333	0	11.4990236665678	15.2073933847623	0	11.4990236665678	0	37.4047228119591	11.7845349364772	5.91790604616139	30.7567612012275	18.1991012053848	0	10.9029249320811	0	75.71	5.96930528795185	4.79453718407182	0	6.04184082914796	29.7177396720906	17.3237465550071	7.10979754127753	24.7909362402077	12.1327341369232	13.8474743993812	19.9442563385623	17.951554950314	0	11.9644036494176	0.79963104686319	7.37432746324476	1.31452428540542	5.37803768266566	1.00037273394461	4.62931044624768	4.75450440856375	0.5	24	2	6	0	0	0	1	1	2	6	1	6	7	0	0	0	2	2.7257	93.7359000000001	4.94692155651658
CHEMBL1828920	CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1	14.2018749459916	-0.842489805093296	14.2018749459916	0.097557439061994	0.234516506071661	582.698	540.362	582.305349684	228	0	0.280721097406709	-0.496765888391629	0.496765888391629	0.280721097406709	1.02380952380952	1.69047619047619	2.28571428571429	16.5039798305995	9.8905906946147	2.39503480271829	-2.39069891072619	2.29733505962562	-2.58005264964927	5.98763781127721	-0.144261432097313	1.93954642880466	1273.03545130589	31.0263687796364	25.1529535316121	25.1529535316121	19.843087470306	14.0707889458608	14.0707889458608	11.8261386531161	11.8261386531161	7.2322336413592	7.2322336413592	4.76531456653099	4.76531456653099	-4.12	930600007.363702	32.3952619342481	14.1722477647197	8.68876335675596	246.447437677458	25.0072128464632	23.5827053248637	6.60688196451292	17.7215391880545	5.90717972935151	0	24.3854017610646	5.4800965981212	0	0	47.1058746898408	58.8580019097218	25.0737859264482	7.10979754127753	33.8591276686647	29.3161051920896	0	15.696794932978	11.3328965155582	72.5095889314396	19.0334681097968	53.5914724626253	0	11.4990236665678	25.587399713734	5.68738627468356	11.4990236665678	0	59.5362428371202	32.1437267651259	11.3328965155582	58.5872322276991	42.4645694792313	0	0	0	146.3	17.9908613876474	19.1781487362873	0	55.0477173198902	23.6072315641774	11.126902983394	10.3800063289717	49.5743670205088	34.6186859984531	10.6335772080127	14.6809789323774	10.6735024340395	0	53.7730651668903	14.6216171890748	3.41813975777264	-0.796412334645292	10.4365978211517	1.13237242359828	9.43319835944227	1.55791918267574	0.483870967741936	42	4	11	0	1	1	2	0	2	7	4	11	11	0	0	0	3	3.4385	156.9896	6.08092190762393
CHEMBL560480	CC[C@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccccc1	9.73999422793878	0.100567955548982	9.73999422793878	0.100567955548982	0.69775331343589	335.407	314.239	335.163376912	128	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.12	1.92	2.64	16.4740228218226	10.0493490777667	2.11160570208177	-2.17912655758605	2.30747859159901	-2.10723718028105	5.63933758663813	0.373447903028325	1.86263874836441	837.35475143312	17.6480536021256	14.3078488192362	14.3078488192362	12.2070398980568	8.21836369270526	8.21836369270526	5.69203765554085	5.69203765554085	4.04233575345904	4.04233575345904	2.69650845723487	2.69650845723487	-3.08	629274.879531645	16.7664670417557	7.65985758767158	3.88221230188354	146.902297116415	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	37.2555725419987	30.1833743200078	5.563451491697	31.2392535085001	9.84339034864076	5.81786277783503	0	9.96795704189442	0	19.3863996517646	12.4265861452839	66.488075182616	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	0	22.1842819780127	0	0	24.9498511434616	60.924623690919	0	11.2573794865455	0	67.27	0	5.10652739484071	0	11.7913526624319	17.2613026059674	11.984273114623	12.6732490329745	30.592788348611	18.1991012053848	34.3412169825146	4.73686295380005	5.16333893369466	0	8.94217419375157	13.1808509456259	2.75766670735736	1.21966741966378	15.5724659162905	4.34342066801978	2.13172953639674	1.52201901253308	0.2	25	2	5	0	0	0	2	1	3	5	2	5	6	0	0	0	3	4.421	98.7815	5
CHEMBL3785712	CC[N+](C)(CC)CC(=O)N1N=C(C)CC1c1ccccc1OC	12.8700472411187	-0.068692365835224	12.8700472411187	0.068692365835224	0.756958865722336	318.441	290.217	318.21760355609	126	0	0.297935769639727	-0.496393228520402	0.496393228520402	0.297935769639727	1.34782608695652	2	2.60869565217391	16.4659616280885	10.008443144119	2.35352157820124	-2.33107562606453	2.35628960657207	-2.49904604217241	5.88597241496692	-0.898280974735892	2.26628609104777	593.684423719374	17.0351694270032	14.8733158381219	14.8733158381219	10.936000710763	8.26339999753326	8.26339999753326	6.4455273701992	6.4455273701992	4.85974245948132	4.85974245948132	2.91992128969171	2.91992128969171	-1.88	151597.183635879	17.473488615443	7.12939503015622	3.72363958084756	138.675042001375	9.21989381149467	5.74951183328391	6.54475640591258	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	18.1991012053848	26.8375786675335	17.6959581173937	33.2888231649278	14.0144309955665	11.6188647321222	0	5.00891252395453	5.10140752573972	33.2338740511458	33.7917387416924	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	54.9025468554638	4.79453718407182	0	38.7973255428428	29.3668757995862	0	0	0	41.9	0	4.79453718407182	0	11.9490205584995	6.54475640591258	41.0180136201974	0	12.1187100652321	31.1892054735371	25.9965539077982	4.73686295380005	6.19625992063492	0	12.8700472411187	6.17098450491308	2.00241307634165	0.881843243470228	7.80751314877803	0.75801351095994	8.53670173007475	3.77622362370874	0.555555555555556	23	0	5	0	1	1	1	0	1	3	0	5	6	0	0	0	2	2.8309	92.4404000000001	5.37986394502624
CHEMBL837	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	13.2241975833543	-1.83203267699412	13.2241975833543	0.11033686474794	0.507959828097085	392.411	372.251	392.13722174	148	0	0.342676338223119	-0.507941373419745	0.507941373419745	0.342676338223119	1.20689655172414	2	2.72413793103448	16.5513340041294	9.85692523424484	2.45038793885616	-2.31257777066064	2.40116880771942	-2.43922392293029	5.89428389727033	-0.171837593902635	1.83783605286055	1276.65837296724	20.499271042141	16.1514274548961	16.1514274548961	13.8843958057551	9.70272738845572	9.70272738845572	7.57558656203537	7.57558656203537	6.14284257887857	6.14284257887857	4.55356725019595	4.55356725019595	-3.19	5499159.58423354	17.8779443475231	5.90374974421974	2.24607545304016	165.752360847885	19.5170173912728	12.3563937977968	5.60105081098369	0	5.55926689505201	5.96930528795185	4.79453718407182	9.77851570501903	0	0	13.8474743993812	42.6705630113955	16.5131271978588	29.0127646049228	19.7444549275533	16.8722302200329	0	9.55107816873857	0	45.4418068266425	0	56.8730783197583	0	17.1373678229808	5.55926689505201	0	5.74951183328391	0	25.7334382463718	34.7049109422071	0	42.5221019890952	29.0600054579183	0	22.290780921778	0	101.65	11.5703560989355	19.8021291578251	0	24.3364823157748	35.4803370019295	22.029827915475	0	35.7563051213284	6.92373719969062	0	9.72084147474726	6.73258500494882	0	30.2386789809748	21.7110876743115	2.46656452423205	-0.562938219288327	6.74669296476498	0.826363191173571	3.92429921221591	0	0.318181818181818	29	2	7	0	2	2	1	2	3	7	2	7	2	0	0	0	5	2.3476	105.5676	8.58502665202918
CHEMBL3597733	CCc1cc(/C=C/c2cc3ccccc3s2)cc(CC)c1CC	2.36291099773243	1.11184626512323	2.36291099773243	1.11184626512323	0.486993308558841	320.501	296.309	320.159871768	118	0	0.034863943699239	-0.135847079302098	0.135847079302098	0.034863943699239	0.826086956521739	1.52173913043478	2.1304347826087	32.1335319745673	9.92617043781996	2.06113002015826	-2.12706189654718	2.27294549402177	-1.98299482450744	7.19422008270439	0.979679724569528	1.94748636377196	778.050067030449	16.2338400397525	14.2257210567301	15.0422176376579	11.2450447005176	8.56031348508479	9.37681006601252	5.89829349709444	7.01364856874485	4.45701921301104	5.53835359378946	3.26865099067466	4.23598703870649	-1.86	274399.758079293	16.0139034653595	7.1425220246363	3.40149137450165	143.040459010696	0	0	0	0	0	0	0	0	0	11.3367858779347	57.1790670482138	65.1112492937879	9.5770671101704	0	0	33.5749702225364	0	0	0	40.0336764678499	0	69.5955226397206	0	0	0	0	0	11.3367858779347	0	19.262464868778	0	47.9021647595611	42.4645694792313	0	22.2381843446017	0	0	0	0	0	0	0	19.262464868778	31.6536457997262	5.563451491697	11.3367858779347	75.3878212919709	0	1.35831051877949	1.85727725812547	1.32117129104728	1.33516237063135	5.88245334733475	0	15.5905529883109	7.87610064974107	6.77897157602966	0	0.272727272727273	23	0	0	0	0	0	2	1	3	1	0	1	5	0	0	0	3	6.75890000000001	105.329	6.55909091793478
CHEMBL3597732	CCc1cc(/C=C/c2nc3ccccc3s2)cc(CC)c1CC	4.67839553413958	1.07117129104728	4.67839553413958	1.07117129104728	0.548638541638242	321.489	298.305	321.155120736	118	0	0.116856973775145	-0.236684682821453	0.236684682821453	0.116856973775145	0.91304347826087	1.60869565217391	2.21739130434783	32.1335389578259	9.92661789628057	2.0633867165072	-2.12670134613259	2.24677233003885	-1.98322489056187	7.18908899430751	0.97967290422367	1.94748636377196	783.918896762115	16.2338400397525	14.0955843830405	14.9120809639682	11.2450447005176	8.43017681139512	9.24667339232285	5.7315266793832	6.79375367647315	4.30117634895997	5.3028186178977	3.1345795578016	4.00483200448385	-1.93	274399.758079293	15.9464527927949	7.09660836342858	3.37425248649072	142.260106991643	0	5.00762369685276	0	0	0	0	0	4.98397852094721	0	11.3367858779347	51.1126999797522	59.7250250793231	0	10.2166206340854	0	33.7054467256879	0	4.98397852094721	0	40.0336764678499	0	63.6596320744104	0	0	0	0	0	11.3367858779347	4.98397852094721	19.262464868778	0	48.0326412627126	36.3982024107697	0	22.3686608477531	0	12.89	0	0	0	0	0	29.786789283247	26.9537258832571	11.3367858779347	6.06636706846161	68.2390656759949	0	1.24719940766838	1.74616614701436	4.67839553413958	1.07117129104728	6.87117439143549	0	12.9827191510723	7.65889385961761	6.74428021800497	0	0.285714285714286	23	0	1	0	0	0	2	1	3	2	0	2	5	0	0	0	3	6.1539	103.124	6.86012091359876
CHEMBL516652	CCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13.5352623512838	-0.964995528222938	13.5352623512838	0.043487053070386	0.153458605984834	518.65	480.346	518.266838936	202	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	1	1.65789473684211	2.23684210526316	16.6649105896805	9.47579192077899	2.52302112239275	-2.56942000427361	2.61680056717721	-2.4835523128237	6.07804295510225	-0.018963643468818	1.45686233168159	1159.891444864	26.7000953660034	22.4103758207706	22.4103758207706	18.4021471093911	13.8312343659714	13.8312343659714	11.3449348900072	11.3449348900072	8.77570781738112	8.77570781738112	7.42300559248063	7.42300559248063	-2.96	387591207.281101	26.6393474536415	11.4211699769262	5.56917073109218	224.538156761525	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	25.1324914434477	109.582851332437	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	57.2844790295695	27.1165037764032	70.2914799760885	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	17.7537181384842	82.8549987638753	42.4742225176035	0	6.07602010683388	0	82.06	5.96930528795185	9.58907436814364	0	23.5546292135585	19.6345855519518	40.1935844468591	44.0883812292531	43.5273060287917	0	19.0564713366138	19.3171162562409	16.9886535404386	0	24.6736786708232	9.13318497639646	3.9358801197441	2.15187304410899	10.7257745786708	11.6170038639911	3.20633440642084	1.65095013273919	0.5	38	1	6	4	0	4	2	0	2	5	1	6	12	4	0	4	6	6.31040000000001	145.7588	5.73048705578209
CHEMBL3890887	CCc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc(C(=O)NC)c4)c(F)c3)ncn2)cc1	14.6643542927726	-0.693985398482811	14.6643542927726	0.072310998218286	0.406650972438178	471.492	449.316	471.170667784	176	0	0.273902880604391	-0.454146518597937	0.454146518597937	0.273902880604391	0.914285714285714	1.68571428571429	2.4	19.1422626699214	10.0698954032129	2.13447448116795	-2.10142622064477	2.27066087358897	-2.18491137386365	6.02931476898213	0.095654813068408	1.4675316426198	1375.78348120836	24.7858818036303	19.0796601423627	19.0796601423627	16.9610600934803	10.8476661347695	10.8476661347695	7.49625982982309	7.49625982982309	5.16632684128262	5.16632684128262	3.26090980449671	3.26090980449671	-4.66	85889088.0625931	23.4965773228078	10.5148551454489	5.64317520455832	200.788189452248	15.3704401618127	23.4646878977454	11.5667326743298	0	11.814359458703	0	14.5730528890909	14.3583720895692	0	0	31.1892054735371	36.2497413884695	36.628087457594	5.69392799484846	18.7163523696185	17.5017457333866	0	20.268724166848	0	13.3445588226166	12.3644605866835	95.9563626534336	0	22.7564031531133	15.3704401618127	10.0778013223584	11.4990236665678	0	33.8139670042218	6.42082162292601	5.8172208410459	33.4641190492282	73.1878343309937	0	11.2573794865455	0	106.1	11.7244005703974	13.9794894158185	0	34.4814456602998	5.69392799484846	18.0506401830846	49.4007553945982	6.06636706846161	24.2654682738464	32.5092499705449	4.73686295380005	20.2062887966173	0	36.6643298043988	5.09080938817996	3.18599047336438	-1.41365245765408	16.4074356786126	3.63444988184503	2.07537740807889	1.48230435989044	0.115384615384615	35	2	8	0	0	0	2	2	4	6	2	9	7	0	0	0	4	4.6443	128.9004	4.80687540164554
CHEMBL3931691	CCc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncn2)cc1	12.7263535434128	-0.34087936244821	12.7263535434128	0.258713347130648	0.426624051794255	453.502	430.318	453.180089596	170	0	0.273901283895685	-0.457236902346496	0.457236902346496	0.273901283895685	0.823529411764706	1.55882352941176	2.26470588235294	16.480683865601	10.0699295659671	2.11164344143053	-2.09039576944645	2.23738787485325	-2.1846501227371	6.02909639635871	0.095654867641068	1.4237002735086	1304.8371719523	23.9156383156272	18.7790459385431	18.7790459385431	16.5503764909573	10.7420172315982	10.7420172315982	7.37543612214236	7.37543612214236	5.09665663807417	5.09665663807417	3.21497038715549	3.21497038715549	-4.59	59539625.0750562	22.5984904543291	10.3510951558777	5.41659959840185	196.622654049322	15.3704401618127	29.2141997310293	0	0	11.814359458703	0	14.5730528890909	9.96795704189442	0	0	31.1892054735371	48.3824755253927	30.5617203891324	5.69392799484846	14.3259373219437	17.5017457333866	0	20.268724166848	0	13.3445588226166	12.3644605866835	96.2055088808493	0	22.7564031531133	15.3704401618127	5.68738627468356	11.4990236665678	0	33.8139670042218	6.42082162292601	0	33.4641190492282	79.2542013994553	0	11.2573794865455	0	106.1	0	9.58907436814364	0	23.2022154483999	22.8803379360998	11.984273114623	25.1352871207518	42.4645694792313	24.2654682738464	32.5092499705449	4.73686295380005	5.78614746680761	0	36.8711453855696	5.35266895608119	3.95213125692962	0.387951516036594	19.8303933355789	3.8476962216367	2.10034339447345	1.53818913355299	0.115384615384615	34	2	8	0	0	0	2	2	4	6	2	8	7	0	0	0	4	4.5052	128.9424	4.53342892761365
CHEMBL3754194	CCc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1	14.7465447847101	-0.6009057762018	14.7465447847101	0.043840267843695	0.313664434254134	452.489	431.321	452.164854132	168	0	0.273772778768121	-0.453453113237698	0.453453113237698	0.273772778768121	0.941176470588235	1.76470588235294	2.55882352941176	19.1422619800115	10.0313064516049	2.13128908622939	-2.10343551448297	2.30879072816465	-2.13428895113645	6.03105441472734	0.101751226618968	1.31943240204588	1478.05097878909	23.4929885848168	18.3788987947782	18.3788987947782	16.6016880859736	10.8670781033019	10.8670781033019	7.7306621389429	7.7306621389429	5.51793144956329	5.51793144956329	3.66667032778974	3.66667032778974	-4.52	96140849.8397913	21.3322443899173	9.15057151259681	4.35984117261183	195.018097911606	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	31.1892054735371	59.5093785087867	30.3442840579844	5.3862242144648	13.9218151855467	22.6279674392676	0	14.9519355628416	0	13.3445588226166	5.31678860400633	102.395168795508	0	22.6259266499618	10.0536515578064	10.0778013223584	11.4990236665678	0	20.8591152921931	6.42082162292601	5.8172208410459	22.9756538703079	85.320568467917	0	22.1603044186265	0	79.9	11.7244005703974	9.18495223174664	0	11.4434398281324	17.0840753287352	22.9339488207848	17.6961856286202	36.7896319202241	24.2654682738464	39.3251955034618	4.73686295380005	20.4930296546149	0	24.119089275206	3.44552877318236	4.3100044602134	-0.503193611547556	19.4930761873798	5.87337905762567	2.10241953665872	0	0.074074074074074	34	2	6	0	0	0	2	3	5	4	2	7	6	0	0	0	5	6.37100000000001	129.5719	5.52870828894106
CHEMBL459993	CCc1ccc(-c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1	12.9195586981094	-0.192656105652137	12.9195586981094	0.192656105652137	0.556915108127594	383.469	362.301	383.119129152	140	0	0.212005928449376	-0.492689909357804	0.492689909357804	0.212005928449376	1	1.62962962962963	2.14814814814815	32.1334814293777	10.0728943770988	2.19780047489967	-2.12829303555086	2.38509172067588	-2.04232157959394	7.12929880315311	0.102941938975307	1.93211856191317	922.065502947254	19.3885405781318	15.7370137133332	16.5535102942609	13.1044167080243	8.50368450324653	9.38333731450142	5.83151465261513	6.68961750447315	4.27287313503202	5.16423438961622	2.7537063436291	3.55992777314024	-2.86	1852677.18439583	18.9170237242931	8.2230851782932	3.8039190553773	162.097413257927	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	31.1892054735371	24.1170072515462	16.5069657538599	21.3293926238326	19.005126045472	17.1200308242997	0	4.98397852094721	0	13.3445588226166	21.3293926238326	58.599096159478	0	27.8196106884015	14.2105888614001	0	17.2485354998517	11.3367858779347	32.0966160911447	6.42082162292601	0	28.5391053620049	41.7782651812356	0	10.5710751885498	0	57.65	0	4.79453718407182	0	5.78324494636494	28.5059149863972	16.9918968114758	38.2296299934643	17.5127969073891	12.1327341369232	24.040449857561	14.2105888614001	15.9580729929755	1.44752519526329	17.4415299912563	2.58577884857647	3.09416003850344	1.12970100118115	11.5030525015842	0.9891075587944	2.11763191494124	4.56677329025731	0.238095238095238	27	0	5	0	0	0	2	1	3	6	0	6	7	0	0	0	3	4.6293	106.4585	7.56863623584101
CHEMBL3621825	CCc1ccc(Sc2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)cc1	13.1009871103323	-0.160417857021392	13.1009871103323	0.13585100385425	0.416079633623981	402.5	388.388	402.049669688	136	0	0.196315858762547	-0.288560571877631	0.288560571877631	0.196315858762547	0.857142857142857	1.53571428571429	2.25	32.16664371727	9.8326591277789	2.32930903366284	-2.18112612279989	2.39073223431877	-2.20992623397186	7.99212063781801	0.097979888039547	1.67889248368507	1259.51830721856	19.2503478976976	14.9306795567486	16.563672718604	13.669035095596	8.91558646330279	10.4623797875707	6.56209899794633	8.20590175745239	4.95090476853853	6.51833374231059	3.47920827343702	5.04555737025799	-2.83	5280846.31677465	17.2807926075895	6.65080048020776	2.60096884849405	169.489186803066	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	0	55.0838245598514	30.1833743200078	26.4813214261265	17.2916388368956	9.58907436814364	46.0899636225521	0	8.7470799628329	0	23.1355257736522	0	82.4145610746395	0	0	0	0	0	23.4900722945897	20.3135698555628	6.42082162292601	0	44.3300690263192	64.38827056719	0	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	33.2872074020205	27.9399759191602	17.3253364410881	30.331835342308	0	39.93628543637	0	8.78191845835875	2.60313857802584	28.0813866801476	0	4.13414737949769	-0.296268860875642	17.0878970600315	0.986176236926043	2.12160446788825	0	0.090909090909091	28	0	4	1	0	1	3	1	4	6	0	6	3	0	0	0	5	5.1803	110.665	5.1249387366083
CHEMBL3814443	CCc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1	12.8664192819741	-3.18410523643864	12.8664192819741	0.05571034952296	0.427446029097541	483.55	458.35	483.1576399	178	0	0.245224782842811	-0.46339331570223	0.46339331570223	0.245224782842811	1.23529411764706	2.05882352941176	2.85294117647059	32.2278304272545	10.0870070944568	2.28972786601158	-2.30844558658232	2.29278962043399	-2.38251457354291	7.9020931836523	0.122032098294634	1.44513508712582	1427.67187110995	23.7085315344407	18.7819497202235	19.5984463011512	16.4317847694484	11.1974307247213	13.0187979297672	8.31175576485367	10.4958192854462	6.03575012220468	7.59038427558701	4.16465445715846	5.54888306950722	-3.31	60965847.9148996	22.4806406710143	9.14656931149848	4.52934634081799	196.12765355135	14.0539236217039	17.6640459151163	9.8372531364175	11.377129672887	0	0	4.79453718407182	18.8275669023865	10.0853860466869	0	12.9901042681522	24.1170072515462	25.0737859264482	47.577675423065	17.5718108751823	38.7873001308814	0	9.96795704189442	5.10140752573972	25.5182340522894	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	0	56.6564849533565	33.1686129428164	0	29.3080196696301	38.7753598478888	0	10.969244356107	0	126.99	9.8372531364175	13.2123341684008	0	22.8828368863806	66.3320364759615	11.984273114623	12.4777635751744	6.06636706846161	23.9563810674643	20.4951559647445	9.1540138908534	35.5203773489301	0	23.9538334769377	4.66822775537607	5.83474558308773	0.816846676379783	5.56503400287813	3.89525024818663	4.34645681132913	-3.18410523643864	0.391304347826087	34	1	10	0	2	2	1	2	3	10	1	11	5	0	1	1	5	1.8989	129.3375	4.51999305704285
CHEMBL3814139	CCc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1	12.8600535412333	-0.106953823259739	12.8600535412333	0.106953823259739	0.46696280997593	451.552	426.352	451.16781066	166	0	0.245224710228991	-0.46339331570223	0.46339331570223	0.245224710228991	1.28125	2.15625	3	32.1664927677039	10.0870071516564	2.22955621113429	-2.30810211327486	2.31455467565015	-2.37607829655513	7.98103148401451	0.12203390381274	1.4174655907354	1220.21279734347	21.9156383156272	17.9654531392958	18.7819497202235	15.7246779882618	10.8640973913879	12.0187979297672	7.77230986231866	8.8774815778412	5.75123232534025	6.73683088499374	3.96346999362737	4.94532967891395	-2.91	33484407.3946688	20.9630111500262	9.29634790642535	4.22168338721864	189.625365194928	14.0539236217039	17.6640459151163	0	11.377129672887	0	0	4.79453718407182	10.4097699180576	21.847270996078	0	12.9901042681522	36.290682481219	24.4058179102689	36.0719682095714	9.1540138908534	40.711931943855	0	9.96795704189442	5.10140752573972	25.5182340522894	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	11.7618849493911	48.2386879690275	23.3313598063989	0	29.3080196696301	38.7753598478888	0	10.969244356107	0	92.85	0	4.79453718407182	0	5.42879039190054	35.6947990578164	54.5121055355512	18.0412150668714	0	29.9609861547759	27.3348243743384	14.1379924118006	11.1253317452771	1.90866865997942	24.5596899584192	4.80942090087611	7.12806707696367	3.36455689935786	5.6853863475471	4.67034488670141	5.08186685821144	0	0.391304347826087	32	1	8	0	2	2	1	2	3	9	1	9	5	0	1	1	5	3.2173	128.0087	4.62342304294349
CHEMBL1914911	CCc1cccc2c(/C=C3\C(=O)Nc4ccc(F)cc43)c[nH]c12	13.5203756284934	-0.348753786881041	13.5203756284934	0.202225817796254	0.678770292216269	306.34	291.22	306.11684132	114	0	0.255889097593084	-0.360341413108327	0.360341413108327	0.255889097593084	1.21739130434783	2.08695652173913	2.91304347826087	19.1421443962435	10.0197196114296	2.24387653284642	-2.00273608503476	2.34536203106294	-2.02886525242752	6.34848688681821	-0.110325480700174	1.88993835964915	968.660107802577	15.9743270157587	12.6121216981766	12.6121216981766	11.169035095596	7.5905178994645	7.5905178994645	5.63930986578074	5.63930986578074	4.27911777968259	4.27911777968259	3.11193339679687	3.11193339679687	-2.88	337118.222936518	13.7603060308186	5.08973604329575	2.14443910550768	132.385518351158	10.3007671249535	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	25.1228384050754	36.2593944268417	39.487162291841	0	9.18495223174664	34.1466155730193	0	4.98397852094721	0	13.3445588226166	5.31678860400633	65.1026212985196	0	0	5.31678860400633	10.0778013223584	0	0	10.8911582502987	11.2153588069978	5.8172208410459	23.6140916747816	42.5950459823827	0	22.5520495689842	0	44.89	0	9.18495223174664	0	11.7244005703974	16.8239422964498	22.8871980467041	17.6961856286202	6.06636706846161	24.4055978153702	23.2908713931058	0	13.5203756284934	0	15.4973707168052	3.8380007558579	4.98776502267574	-0.550979604677295	10.4576038970583	4.64154034721225	2.1083232365745	0	0.105263157894737	23	2	3	0	1	1	2	1	3	1	2	4	2	0	0	0	4	4.3621	90.5774	4.57839607313017
CHEMBL494089	CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21	10.0218724532622	-1.15895775412902	10.0218724532622	0.150777206199285	0.520256502098073	425.493	398.277	425.217537724	164	0	0.199152756235191	-0.489345046920318	0.489345046920318	0.199152756235191	1.41935483870968	2.25806451612903	2.90322580645161	16.5645867443175	10.0089550734573	2.23777069542821	-2.22605792795147	2.33044385161255	-2.32599809147031	5.89271593773662	0.14340803473951	1.82514461016606	1127.72635336396	22.0098609216914	17.9744696486156	17.9744696486156	14.8703232598691	10.437537392215	10.437537392215	8.17840953590913	8.17840953590913	5.13841103659562	5.13841103659562	3.63560957178856	3.63560957178856	-3.16	12708869.6487332	21.0865492790706	8.52861111872543	4.47411645250516	179.700101152117	25.4609460776006	22.3283802410647	23.0857071039673	0	0	0	0	14.5969959787878	0	0	5.92043431885564	56.391372083943	19.0074188579865	12.803725536126	14.4724292855341	16.8512642130676	0	30.165171807943	5.91790604616139	45.7586620618202	25.4300622535003	11.8907715664615	0	29.1087129638436	15.7873190349686	5.81786277783503	5.74951183328391	0	55.2523561860991	6.54475640591258	17.7587746838727	39.3067828397724	10.8258825085064	0	22.5517339280809	0	137.14	5.60105081098369	5.10652739484071	0	5.81786277783503	47.5480174551839	31.4478567752934	0	20.0443179709943	11.490836847482	32.4549622769157	20.0835478888028	12.9336035231715	0	9.19858709687579	21.0138684370366	6.8577994629865	7.44421041589016	0	3.926370661989	8.37556040205049	0	0.523809523809524	31	4	10	0	1	1	0	3	3	10	3	10	5	0	1	1	4	1.5842	115.1709	4.83022459458717
CHEMBL3938504	CCn1c(/C=C2/C(=O)Nc3ccc(Br)cc32)nc2ccccc21	12.3299614197531	-0.089991496598639	12.3299614197531	0.089991496598639	0.685494858391003	368.234	354.122	367.032024168	114	0	0.256002728010027	-0.324737219488304	0.324737219488304	0.256002728010027	1.26086956521739	2.08695652173913	2.91304347826087	79.918731170254	10.0728137432453	2.24634350713774	-2.03352742206169	2.34807237729138	-2.04491434726736	9.10300804482611	-0.110327831316489	1.91686800621068	971.55719302988	15.9743270157587	12.5065488891766	14.0925454282913	11.169035095596	7.45360253003168	8.24660079958904	5.40501812826303	6.32069365705472	4.03835221964573	4.53160385836277	2.96933118658017	3.33041644703765	-2.4	327391.586004462	14.2087331226659	5.35034717838657	2.28024758127516	141.517150021415	9.88388825179769	5.82440449799993	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	28.0626780348726	43.3315926488326	22.2683136881255	16.6065059653018	4.79453718407182	50.2070359741201	0	9.55107816873857	0	13.4684936056032	5.31678860400633	58.3251449847606	0	0	5.31678860400633	5.68738627468356	0	15.9299438979493	15.4582578980901	11.3392935899844	0	18.3115931893875	46.9372889950637	0	22.6825260721357	0	46.92	0	4.79453718407182	0	5.90717972935151	5.57310453006927	39.126119621358	0	0	48.5405895860652	37.7215478703849	0	3.0635510755228	3.46688478420396	17.0016024581129	2.90108457734946	4.40073286722096	0.70785619803477	13.7925396090101	1.87212962962963	2.87695213424876	0	0.111111111111111	23	1	4	0	1	1	2	1	3	3	1	5	2	0	0	0	4	4.3114	96.0497	4.37008096449646
CHEMBL3916684	CCn1c(/C=C2/C(=O)Nc3ccc(C)cc32)nc2ccccc21	12.3452675422021	-0.069158163265306	12.3452675422021	0.069158163265306	0.730785049021835	303.365	286.229	303.137162164	114	0	0.256002217020062	-0.324737219500605	0.324737219500605	0.256002217020062	1.21739130434783	2.04347826086957	2.8695652173913	16.1500234077741	10.0423189448282	2.2443638475427	-2.03545093843566	2.33566915857739	-2.04492729499233	6.34402796898757	-0.110327805776912	1.91686800621068	965.905220300414	15.9743270157587	13.1285844161673	13.1285844161673	11.169035095596	7.76462029352707	7.76462029352707	5.76415050721666	5.76415050721666	4.23180790221593	4.23180790221593	3.11095057523447	3.11095057523447	-2.88	327391.586004462	13.7603060308186	5.08973604329575	2.14443910550768	134.01454453017	9.88388825179769	5.82440449799993	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	23.7625526970818	44.1889627800616	17.7955941722931	16.6065059653018	4.79453718407182	34.2770920761707	0	9.55107816873857	0	20.3922308052938	5.31678860400633	59.4158769606252	0	0	5.31678860400633	5.68738627468356	0	0	15.4582578980901	11.3392935899844	6.92373719969062	23.8750446810845	42.4645694792313	0	22.6825260721357	0	46.92	0	4.79453718407182	0	5.90717972935151	5.57310453006927	40.2168515972226	0	0	49.3979597172942	27.8579710408971	0	2.12837679516251	0	17.0286273305619	2.92191791068279	5.66051941609977	0.743995653817083	14.0334779698917	1.89296296296296	4.9234552941547	0	0.157894736842105	23	1	4	0	1	1	2	1	3	3	1	4	2	0	0	0	4	3.85732	93.0867	4.41386297476921
CHEMBL3969858	CCn1c(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)nc2ccccc21	12.3452675422021	-0.470256099353322	12.3452675422021	0.050792154824893	0.451062336443981	334.335	320.223	334.106590308	124	0	0.269702621403967	-0.324737219396408	0.324737219396408	0.269702621403967	1.28	2.08	2.84	16.6282557822244	10.0603177286723	2.26685691553025	-2.0318065721948	2.35378837792889	-2.04495289678956	6.34504911614171	-0.384436485561714	1.89800037010139	1065.36846828808	17.5516772849483	13.392294592595	13.392294592595	12.079718698119	7.85337546294716	7.85337546294716	5.70210891285925	5.70210891285925	4.27070750061654	4.27070750061654	3.09865988628001	3.09865988628001	-3.48	807529.170744174	15.0714850879131	5.55406967598802	2.36781423309356	142.302578138273	9.88388825179769	5.82440449799993	0	0	11.5945660040351	0	14.9088554528374	4.98397852094721	0	0	12.1327341369232	31.1988585119093	29.9283283092163	21.5298170141195	9.71784823288949	39.9644783508543	0	9.55107816873857	0	13.4684936056032	5.31678860400633	63.9667437376938	0	0	5.31678860400633	11.3747725493671	0	0	20.3815689469077	11.3392935899844	10.1143182687656	18.3115931893875	42.4645694792313	0	22.6825260721357	0	90.06	4.92331104881767	14.9088554528374	0	11.5945660040351	29.1931032003623	11.0334014352325	12.1327341369232	12.1423871752955	35.7563051213284	10.3007671249535	0	2.00492000503905	0	27.4890716074717	13.7677102496569	3.242741638322	0.359641912320485	12.0792998248044	1.6888813303099	2.70106676540885	0	0.111111111111111	25	1	7	0	1	1	2	1	3	5	1	7	3	0	0	0	4	3.4571	95.0041	4.39685562737982
CHEMBL3895923	CCn1c(/C=C2/C(=O)Nc3ccccc32)nc2ccccc21	12.2339674666163	-0.07323223733938	12.2339674666163	0.07323223733938	0.733341542376185	289.338	274.218	289.1215121	108	0	0.25600204321128	-0.324737219504878	0.324737219504878	0.25600204321128	1.13636363636364	1.90909090909091	2.77272727272727	16.1500207778536	10.0733709528855	2.23797554844736	-2.02968744060602	2.32516527451138	-2.04490074478135	6.34341495167026	-0.110327769701487	1.91652967993289	920.981898021579	15.1040835277556	12.205934685357	12.205934685357	10.7751882454787	7.35393669100411	7.35393669100411	5.26069618352271	5.26069618352271	3.9838022569305	3.9838022569305	2.94800542512935	2.94800542512935	-2.88	231878.253947796	12.8302178156954	4.84155709584821	1.84381404577237	127.649602415774	9.88388825179769	5.82440449799993	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	30.331835342308	31.1988585119093	17.7955941722931	16.6065059653018	4.79453718407182	34.2770920761707	0	9.55107816873857	0	13.4684936056032	5.31678860400633	59.9187925373898	0	0	5.31678860400633	5.68738627468356	0	0	15.4582578980901	11.3392935899844	0	18.3115931893875	48.5309365476929	0	22.6825260721357	0	46.92	0	4.79453718407182	0	5.90717972935151	5.57310453006927	34.6534001055256	0	0	48.5405895860652	27.8579710408971	0	2.12157407407407	0	16.8948995338876	2.89469568846057	4.49273646804401	0.737465041572185	15.7551055576552	1.87962962962963	2.89056067334341	0	0.111111111111111	22	1	4	0	1	1	2	1	3	3	1	4	2	0	0	0	4	3.5489	88.3497	4.41998788747058
CHEMBL3883645	CCn1c(/C=C2\SC(=O)N(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)nc2ccccc21	13.0941104764143	-0.475116328109654	13.0941104764143	0.262617873057052	0.470809568461802	506.584	480.376	506.162390932	186	0	0.293541036865941	-0.492859215863736	0.492859215863736	0.293541036865941	1.11111111111111	1.83333333333333	2.55555555555556	32.166667183536	9.98436976267531	2.37628303757759	-2.30151639105262	2.34657127171019	-2.43587444036943	8.1802099443858	-0.13609725934215	1.32126508363831	1412.82553050583	25.3966122676395	20.3153299150431	21.1318264959709	17.4265852508696	11.6526922755933	12.469188856521	8.51202666459893	9.50521806796002	6.49821683421352	7.40560855751783	4.62153458791761	5.4291545910199	-3.79	193090901.463579	23.9288161268296	9.69251327846667	4.21394892489691	212.206358018682	18.9407352862419	12.3691609039125	11.4990236665678	5.90717972935151	11.1463914425238	0	19.2835212830659	4.98397852094721	0	0	12.1327341369232	60.4988150292482	25.7102893245716	30.1581330316776	23.8573374598156	45.9248776633328	0	19.3508976304395	0	26.4340716344418	27.3091078943802	58.2546464060536	0	11.4990236665678	9.4737259076001	4.79453718407182	11.4990236665678	11.7618849493911	63.713576696695	29.0994088028948	0	23.8750446810845	41.3033389246597	0	17.1094215420664	0	93.97	11.1463914425238	14.3836115522155	0	17.3570726491541	43.3785190052315	38.8220990988681	0	25.1955249202394	47.8890392582516	4.98397852094721	9.4737259076001	12.749555960168	0.836002269331752	46.412473402538	-0.455949294012065	3.82341628979524	1.0982896692522	11.5217999347515	2.28386822324111	3.23993405949779	3.15727615210311	0.307692307692308	36	0	9	0	2	2	2	1	3	8	0	10	6	0	1	1	5	3.6946	136.751	4.47443694172993
CHEMBL4281869	CCn1c(/C=C2\SC(=S)N(CC(=O)O)C2=O)nc2ccccc21	12.3195230221718	-1.09412332500085	12.3195230221718	0.252601463424876	0.67580305040359	347.421	334.317	347.039833276	118	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.43478260869565	2.17391304347826	2.8695652173913	32.1811984009194	10.2970365755075	2.33295305671054	-2.09640891857327	2.32288830335558	-2.32780634856278	8.26384667620036	-0.139804360000269	2.00578223872322	856.769191346303	16.5601134533856	12.2228124521765	13.855805614032	11.0072390530475	6.93368455260226	8.15842942399385	4.86456963914083	6.54033522833698	3.42746254431825	4.80524080541367	2.42547273578541	3.64989137470565	-2.19	204324.70820848	15.6960531531949	6.13157048614747	2.86770868895476	141.334952164305	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	36.112492529361	19.0564713366138	12.6207765127465	15.9385379491226	14.6956017629844	57.2861990373665	0	14.450987899589	0	13.4684936056032	6.54475640591258	34.9950092857364	0	0	0	0	0	23.9797583924378	42.2992908032047	16.1338307740562	0	12.7481416976906	29.1706047877365	0	17.1094215420664	0	75.43	18.4212414232159	9.58907436814364	0	4.32053408555897	17.2742974178025	27.6951961154741	0	6.07602010683388	35.7563051213284	4.98397852094721	17.3244008378874	2.25168545813387	6.19144660178886	29.1658589489515	8.86419355245925	1.83692507558579	-0.82872130308097	7.72721610603735	1.67128023431595	2.28678199247508	0	0.2	23	1	6	0	1	1	1	1	2	6	1	8	4	0	1	1	3	2.342	92.9218	5.48811663902113
CHEMBL3746130	CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1	13.0072073712086	-1.04710629838959	13.0072073712086	0.032145361641386	0.480826645371229	484.637	444.317	484.29372238	192	0	0.322698833788413	-0.485543656316834	0.485543656316834	0.322698833788413	1.02857142857143	1.65714285714286	2.14285714285714	16.4817529646588	9.72434355448369	2.35295357771911	-2.34569902349242	2.40996170497433	-2.34643859503004	5.9425011947795	-0.1370803150502	2.46963517913538	1073.50217328705	26.5516772849483	22.3969192002362	22.3969192002362	16.3159520054376	12.2635194142244	12.2635194142244	10.1343677298229	10.1343677298229	6.85535322817803	6.85535322817803	4.52030443213645	4.52030443213645	-3.09	27179239.3617417	28.1493939956315	11.1008616836694	5.94692642028673	208.628766244347	19.3103997272826	24.5950781985579	5.78324494636494	0	5.90717972935151	5.96930528795185	14.3836115522155	0	0	0	46.7514201353764	56.0151218340121	30.1163373222318	0	24.2270019008562	17.6597299636683	0	9.46700937864183	5.41499046939678	73.2675505189957	20.1993103531027	52.846594315399	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	52.4325770902535	21.548821243453	12.3387276690874	81.6933626011585	30.331835342308	0	0	0	88.84	11.3842957573486	14.3836115522155	0	30.2570535155387	17.9881962340449	29.6624742240945	11.9475817135277	6.06636706846161	57.3848868516293	19.9138414678429	9.84339034864076	7.8468156722783	0	37.6329212004863	9.09239875327652	2.76628774942361	-0.632459921914173	9.852790704015	1.62750573183564	14.1445847218743	1.5024887220579	0.535714285714286	35	1	7	0	0	0	1	1	2	5	1	7	11	0	0	0	2	5.07312000000001	137.2003	4.73518217699046
CHEMBL3746880	CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	13.0142817986127	-1.04171856690811	13.0142817986127	0.226589806085831	0.473008073895339	486.653	444.317	486.309372444	194	0	0.322698833788413	-0.490601251522218	0.490601251522218	0.322698833788413	1.08571428571429	1.71428571428571	2.2	16.4899517551507	9.72433763874077	2.35316171456576	-2.34665426978437	2.41047876193676	-2.34678824971806	5.94216402184666	-0.137015723816242	2.46059445846012	1030.45399689621	26.5516772849483	22.5132347744619	22.5132347744619	16.3159520054376	12.410964193205	12.410964193205	10.3653436737072	10.3653436737072	7.05644682827713	7.05644682827713	4.57921350371633	4.57921350371633	-2.8	27179239.3617417	28.4373348816955	11.2917445754829	6.07021841713749	209.261477896499	24.4169271221233	24.5950781985579	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	46.7514201353764	61.4301123034089	24.701346852835	6.1039663877483	24.5389921116251	11.8764850173034	0	9.46700937864183	5.41499046939678	79.371516906744	20.1993103531027	52.846594315399	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	57.8598259264776	16.7542840593812	12.3387276690874	81.6933626011585	30.331835342308	0	0	0	92	12.0732716757002	14.6956017629844	0	29.8887990385706	12.238684400761	35.4119860573784	11.9475817135277	6.06636706846161	51.3185197831677	25.9802085363045	9.84339034864076	7.95795050545859	0	25.3552445167522	19.4444641206115	3.06563953013181	-0.602706378854787	9.97453372169958	1.08166048050993	14.7145796569167	1.50863384677446	0.571428571428571	35	2	7	0	0	0	1	1	2	5	2	7	11	0	0	0	2	4.86492000000001	138.2001	4.62160209905186
CHEMBL4097419	CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	13.0339227311692	-1.03797046032161	13.0339227311692	0.300321935809018	0.362389386797128	500.68	456.328	500.325022508	200	0	0.322698833788413	-0.493207274084327	0.493207274084327	0.322698833788413	1	1.63888888888889	2.13888888888889	16.4784968270865	9.72435107259772	2.35266474560585	-2.34611754718725	2.41041535480813	-2.34639168572863	5.94216876161846	-0.137018048768656	2.40665656610682	1034.2806553183	27.0956473593183	23.0572048488319	23.0572048488319	17.0165520453422	13.1543224103021	13.1543224103021	9.70242640275925	9.70242640275925	7.80128249276097	7.80128249276097	5.11502199038981	5.11502199038981	-2.8	56562240.1380114	29.4304982729729	12.4382025682132	6.11786276347813	215.626420010896	24.4169271221233	17.9881962340449	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	39.8276829356857	68.8567650798641	31.122168475761	12.2079327754966	24.5389921116251	11.8764850173034	0	9.46700937864183	0	91.2073289990668	20.1993103531027	52.846594315399	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	57.356910349713	16.7542840593812	6.92373719969062	94.0320902702459	30.331835342308	0	0	0	92	11.5703560989355	14.6956017629844	0	17.8669266046609	38.108031234052	35.4119860573784	11.9475817135277	0	50.4611496519387	25.9802085363045	9.84339034864076	8.06957317151307	0	25.3953044084333	19.6552998586606	2.73080594972523	-0.526765848290151	10.0972164624705	3.6723172382209	13.0590728915171	1.51384253441618	0.586206896551724	36	2	7	0	0	0	1	1	2	5	2	7	14	0	0	0	2	5.39912	142.8871	5.64781748188864
CHEMBL3745792	CCn1c(C(=O)N(C)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	13.1385788507669	-0.553675307117997	13.1385788507669	0.063156839001064	0.446865772675699	481.681	438.337	481.330442236	192	0	0.269754245344494	-0.490601251522218	0.490601251522218	0.269754245344494	1.17142857142857	1.82857142857143	2.34285714285714	16.4898657762598	9.72433750649022	2.35186634133513	-2.34684185684502	2.41055549408458	-2.3295731028415	5.92527507072136	0.021606528700332	2.44409072064113	1038.41703500982	26.3885405781318	22.8120932651846	22.8120932651846	16.460109957781	12.7068400479731	12.7068400479731	10.4452119282338	10.4452119282338	7.24303259758401	7.24303259758401	4.6237699151214	4.6237699151214	-2.78	32756211.8239222	28.4571941784487	11.7689739076278	6.07875960904232	211.063243840125	19.3103997272826	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	5.26189155473849	0	46.7514201353764	61.4301123034089	31.2461032587476	18.5940093234666	14.6379275327126	5.90717972935151	5.26189155473849	9.46700937864183	5.41499046939678	85.79233852967	20.1993103531027	52.846594315399	0	11.8187331460762	4.73686295380005	0	5.74951183328391	0	46.783993243685	11.9597468753094	23.6698405366182	88.1141842240845	30.331835342308	0	0	0	78.49	6.1039663877483	9.90106457891253	0	23.344042632658	25.2042624295996	29.8485345656814	5.563451491697	11.9475817135277	39.8276829356857	49.6066337650403	9.99875450853854	8.09913889074038	0	14.7599640003583	19.2560889414362	3.49612186204114	0.71370862612888	12.4120430281411	1.52753524222099	15.8207933399363	1.74793940233001	0.586206896551724	35	1	6	0	0	0	1	1	2	5	1	6	11	0	0	0	2	5.69400000000001	140.7943	5.76955107862173
CHEMBL4063153	CCn1c(C(=O)N(C)CCO)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	13.0405893978359	-0.667293932058441	13.0405893978359	0.055890354550938	0.379619604055299	486.697	440.329	486.345757952	196	0	0.269801591210323	-0.493207274084327	0.493207274084327	0.269801591210323	1.02857142857143	1.68571428571429	2.2	16.4784367606119	9.7243511209636	2.35121742217408	-2.3463126479252	2.41034836693859	-2.33442350875155	5.9251580324687	0.011599362362955	2.39854967235848	957.58652860371	26.2254038713152	22.8560633395546	22.8560633395546	16.6607099976856	13.1892658427437	13.1892658427437	9.59778757202743	9.59778757202743	7.86426146431786	7.86426146431786	5.09187330348241	5.09187330348241	-2.31	41377899.1424909	28.923935007618	12.5903112603825	6.09668288673864	211.464897910852	24.4169271221233	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	39.8276829356857	68.8567650798641	37.6669248816736	18.8148147400095	19.7444549275533	5.90717972935151	0	9.46700937864183	0	91.2073289990668	26.8061923176156	52.846594315399	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	57.994487026274	11.9597468753094	6.92373719969062	94.0320902702459	30.331835342308	0	0	0	74.93	5.60105081098369	15.0075919737532	0	17.9290521632612	31.8111443941125	42.6901778115334	5.563451491697	11.9475817135277	25.9802085363045	50.4611496519387	4.73686295380005	8.19508695362026	0	14.6093131840653	19.8117407574602	3.16029990885096	0.767670204843206	10.4074908630939	3.84376160012053	13.9803773268628	1.72425920108285	0.620689655172414	35	2	6	0	0	0	1	1	2	5	2	6	14	0	0	0	2	5.30682	142.3371	5.51004152057516
CHEMBL3746404	CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	13.5352370140322	-0.572569954642039	13.5352370140322	0.150888320482546	0.350067254005532	520.718	476.366	520.341341268	206	0	0.270045634099328	-0.490601251522218	0.490601251522218	0.270045634099328	1.05263157894737	1.65789473684211	2.13157894736842	16.4898714349141	9.72433657972151	2.35427591484651	-2.34773839920498	2.41111535188969	-2.35384585916646	5.92776641701279	0.02160651438586	2.47509621558182	1141.2530890588	28.5098609216914	24.1735204230576	24.1735204230576	17.9981147602418	13.6530144068332	13.6530144068332	10.9188187259838	10.9188187259838	7.61157993462432	7.61157993462432	4.95577990654487	4.95577990654487	-3.29	144929485.260243	30.9308901304505	13.4887207946553	6.76835084427995	228.185707750387	19.3103997272826	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	10.523783109477	0	46.7514201353764	61.4301123034089	30.743187681983	31.0840522591849	14.6379275327126	5.90717972935151	10.523783109477	9.46700937864183	5.41499046939678	92.2131601525961	19.6963947763381	52.846594315399	0	17.8879544588685	4.73686295380005	0	5.74951183328391	0	46.2810776669204	11.9597468753094	35.0009534041489	94.5350058470105	30.331835342308	0	0	0	102.28	6.1039663877483	9.90106457891253	0	36.18568587851	25.3281972125862	35.4119860573784	0	4.89990973085048	46.7514201353764	48.752117878142	15.260646063277	8.06962116945068	0	15.1459277191792	28.5013901515918	3.23952557481899	0.604226973452921	14.3768921260241	1.56889570824464	15.826853910571	0	0.580645161290323	38	1	7	0	0	0	1	1	2	6	1	7	13	0	0	0	2	5.97788000000001	149.9673	5.10790539730952
CHEMBL4101251	CCn1c(C(=O)NC(C)C(=O)O)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	12.8762838422803	-1.0680630529142	12.8762838422803	0.318533906044052	0.320408769834388	500.68	456.328	500.325022508	200	0	0.325413195851792	-0.493207274084327	0.493207274084327	0.325413195851792	1.02777777777778	1.66666666666667	2.16666666666667	16.4784964110217	9.72435287193651	2.35098065731189	-2.34502558766542	2.40946345919844	-2.39308174167071	5.95081009578983	-0.138277789192342	2.38915272906557	1034.2806553183	27.0956473593183	22.980234741335	22.980234741335	17.0165520453422	13.2184213988213	13.2184213988213	9.68086018234899	9.68086018234899	7.81370143490949	7.81370143490949	4.98862299285873	4.98862299285873	-2.8	57815463.9652873	29.4304982729729	12.4382025682132	6.11786276347813	215.416448524301	24.8338059952791	17.4852806572803	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	39.8276829356857	75.7805022795547	24.0744964930838	12.2079327754966	24.5389921116251	11.8764850173034	0	9.88388825179769	0	104.172907027905	6.60688196451292	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	44.9064130594207	16.7542840593812	6.92373719969062	100.955827469937	30.331835342308	0	0	0	100.79	23.519376657435	19.8021291578251	0	5.41499046939678	38.108031234052	35.4119860573784	6.92373719969062	6.06636706846161	44.3947825834771	31.2969971403108	4.73686295380005	8.04047408716049	0	24.099728770352	22.3014798559449	2.6615119704941	-0.650318802070377	9.07282253141872	3.65592096899335	14.8183806177068	0	0.586206896551724	36	3	7	0	0	0	1	1	2	5	3	7	14	0	0	0	2	5.44542000000001	142.8548	4.93218548883816
CHEMBL4085761	CCn1c(C(=O)NC(C)CO)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	12.882950508947	-0.668700565892531	12.882950508947	0.094084798995382	0.335941557654697	486.697	440.329	486.345757952	196	0	0.267696705580444	-0.493207274084327	0.493207274084327	0.267696705580444	1.05714285714286	1.71428571428571	2.22857142857143	16.4784352642033	9.72435293663843	2.34922204818906	-2.34515105771905	2.40940047353271	-2.36746357488025	5.92826757141878	0.011599536197715	2.37989352540397	957.58652860371	26.2254038713152	22.7790932320577	22.7790932320577	16.64387324528	13.2264913777252	13.2264913777252	9.70455643399876	9.70455643399876	7.74703014002232	7.74703014002232	4.99967942415052	4.99967942415052	-2.31	40655191.4011081	28.923935007618	12.5903112603825	6.28089017449381	211.254926424257	24.8338059952791	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	39.8276829356857	75.7805022795547	30.1163373222318	18.8148147400095	19.7444549275533	5.90717972935151	0	9.88388825179769	0	104.172907027905	13.2137639290258	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	45.5439897359818	11.9597468753094	6.92373719969062	100.955827469937	30.331835342308	0	0	0	83.72	5.60105081098369	15.0075919737532	0	23.9708929924092	25.2663879882	42.6901778115334	5.563451491697	6.92373719969062	25.9802085363045	55.777938255945	4.73686295380005	8.16598786926768	0	12.882950508947	22.7576892732631	3.09100592961983	0.674209843655572	10.0543932283384	3.82736533089298	15.3797313493488	0	0.620689655172414	35	3	6	0	0	0	1	1	2	5	3	6	14	0	0	0	2	5.35312000000001	142.3048	5.10402526764093
CHEMBL4079382	CCn1c(C(=O)NC(CC(=O)O)C(=O)OC)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	13.2363254144647	-1.29018354010526	13.2363254144647	0.346368015977088	0.247813225304958	558.716	512.348	558.330501812	222	0	0.32848200735171	-0.493207274084327	0.493207274084327	0.32848200735171	1	1.65	2.15	16.5257210480891	9.72435245324266	2.35610588520038	-2.34519750748964	2.40982726028256	-2.43358080519623	5.96343349756511	-0.147451282807496	2.40697398395988	1162.42886452983	30.087211190881	25.0038381034493	25.0038381034493	18.9484036979203	14.2193693916165	14.2193693916165	10.2945429630504	10.2945429630504	8.26544690949935	8.26544690949935	5.39865796274123	5.39865796274123	-3.33	370757449.275254	32.8795517575435	14.3453994208194	7.24200357255193	237.421400082645	29.5706689490792	17.4852806572803	0	0	5.90717972935151	11.9386105759037	9.58907436814364	4.79453718407182	0	0	39.8276829356857	68.8567650798641	24.0744964930838	25.7385519397002	34.070392249497	17.8457903052552	0	9.88388825179769	0	103.669991451141	13.7166795057905	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	57.9855158886501	26.2856841972531	6.92373719969062	100.452911893172	30.331835342308	0	0	0	127.09	41.3244940377096	24.5966663418969	0	0	38.108031234052	42.5217835986559	0	6.06636706846161	44.3947825834771	36.0338600941108	4.73686295380005	12.6620903962073	0	36.5607419327963	22.2866570756792	2.27900686333073	-1.78807027930576	8.52789976953885	2.90250043619391	13.0815282705329	1.15431220169333	0.580645161290323	40	3	9	0	0	0	1	1	2	7	3	9	16	0	0	0	2	4.98862	153.8138	4.95194682688439
CHEMBL4084799	CCn1c(C(=O)NC(CO)CCO)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	13.0761364499901	-0.682272986622805	13.0761364499901	0.099734802053209	0.258586014898277	516.723	468.339	516.356322636	208	0	0.267707800672263	-0.493207274084327	0.493207274084327	0.267707800672263	1.02702702702703	1.7027027027027	2.21621621621622	16.4784592573653	9.72435254753957	2.35026445492438	-2.34534751978139	2.40960448647568	-2.39196062578601	5.92864668735308	0.01159866656888	2.37144611398763	991.853098392709	27.6396174336883	23.6405203899308	23.6405203899308	17.6818780477408	13.8736171650163	13.8736171650163	10.0127142211116	10.0127142211116	8.12884106178233	8.12884106178233	5.28057547029813	5.28057547029813	-2.35	110724122.719386	30.8712566069135	13.982748309489	6.94848710272725	222.41410229085	29.9403333901199	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	39.8276829356857	75.2775867027901	30.6813784575967	24.8566555691575	24.850982322394	5.90717972935151	0	9.88388825179769	0	103.669991451141	19.8206458935388	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	57.2573990953354	11.9597468753094	6.92373719969062	100.452911893172	30.331835342308	0	0	0	103.95	11.6428916401316	20.1141193685939	0	24.5359341277741	44.528852856978	29.8485345656814	5.563451491697	0	38.9703128044567	42.7878339877928	4.73686295380005	8.12963239019242	0	13.0761364499901	32.1755963156173	2.8818395976968	0.574105711930561	9.74607960108635	4.03573234883243	13.2142109179874	0	0.633333333333333	37	4	7	0	0	0	1	1	2	6	4	7	16	0	0	0	2	4.71562000000001	148.3336	5.05749589383192
CHEMBL4078012	CCn1c(C(=O)NCC#N)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	12.6325338422803	-0.670417869133271	12.6325338422803	0.009593688141568	0.381077373503017	467.654	426.326	467.314792172	186	0	0.268232766241785	-0.493207274084327	0.493207274084327	0.268232766241785	1.08823529411765	1.76470588235294	2.29411764705882	16.4784121437157	9.72435374810319	2.34787369352936	-2.34465696608871	2.40913349445596	-2.31742908169085	5.92736876718011	0.011600030885841	2.3777835154136	994.81065230938	25.3551603833121	21.7017429628681	21.7017429628681	16.2500263951626	12.5667034963966	12.5667034963966	8.98826438417738	8.98826438417738	7.42367729305833	7.42367729305833	4.86666884154517	4.86666884154517	-2.78	27862957.8635978	27.4644398978007	12.0779993225634	5.64226692521164	204.488330239133	19.7272786004384	17.9881962340449	0	0	5.90717972935151	0	4.79453718407182	0	5.26189155473849	0	39.8276829356857	68.8567650798641	24.0744964930838	18.2771540882889	14.6379275327126	5.90717972935151	5.26189155473849	9.88388825179769	0	91.2073289990668	13.1516383704255	52.846594315399	0	11.8187331460762	10.0536515578064	0	5.74951183328391	0	34.3334959533927	11.9597468753094	18.2548500672214	94.0320902702459	30.331835342308	0	0	0	87.28	5.60105081098369	9.90106457891253	0	17.8669266046609	38.108031234052	29.8485345656814	5.563451491697	0	45.039534117249	42.7878339877928	9.99875450853854	8.11559311800754	0	12.6325338422803	22.0128853416823	3.00865168281352	0.608017618372438	12.2228160750042	3.80197646524323	13.5975258565965	0	0.571428571428571	34	2	6	0	0	0	1	1	2	5	2	6	13	0	0	0	2	5.49590000000001	136.237	4.74933608053676
CHEMBL4061802	CCn1c(C(=O)NCC(=O)O)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1	12.6526028501331	-1.07442741810882	12.6526028501331	0.313858772675737	0.445001842963474	466.622	428.318	466.283157696	184	0	0.322481553761807	-0.479930317621131	0.479930317621131	0.322481553761807	1	1.64705882352941	2.14705882352941	16.3668126390629	9.72189929672498	2.34671506251897	-2.34343434785192	2.40114846422289	-2.33236098494314	5.94308369369347	-0.135335291761409	2.5385851849072	1079.55621503664	25.5182970901287	21.287529400495	21.287529400495	16.1058684428192	12.1744749712085	12.1744749712085	8.73209460280651	8.73209460280651	7.00573669152413	7.00573669152413	4.55125204660605	4.55125204660605	-3.04	23868929.6863459	27.2063968571478	11.3941713851217	5.53421441872089	202.937186572256	20.0969430414791	17.8397352117447	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	51.668551573397	68.8567650798641	23.2171263618548	0	19.8021291578251	11.8764850173034	0	9.88388825179769	0	84.7865073761408	6.54475640591258	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	38.8024466716724	16.7542840593812	18.7646058374019	93.1747201390169	30.331835342308	0	0	0	91.56	24.0222922341996	14.6956017629844	0	5.41499046939678	25.080327646613	35.2259257157915	0	6.06636706846161	44.3947825834771	43.1378657780221	5.10652739484071	1.98198941265364	0	23.5344160456049	21.9016912512377	3.28874245419734	4.74269867424319	10.0311577477257	2.83011609116075	12.3558549898435	0	0.5	34	3	6	0	0	0	1	1	2	4	3	6	10	0	0	0	2	4.63952	135.0258	5.64781748188864
CHEMBL3747642	CCn1c(C(=O)NCC(OC)OC)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	13.0303078757103	-0.553327552006506	13.0303078757103	0.152184616778842	0.374428779850256	502.696	456.328	502.340672572	202	0	0.26758868041195	-0.490601251522218	0.490601251522218	0.26758868041195	1.05555555555556	1.69444444444444	2.19444444444444	16.6683720980775	9.72434022762514	2.34961013898353	-2.34550101720223	2.40946998405864	-2.35811438601029	5.92619119784731	-0.097445972006819	2.38495462970585	984.03611792159	27.0956473593183	23.6044061431155	23.6044061431155	16.9812780078362	12.9423344831389	12.9423344831389	10.4213781210415	10.4213781210415	7.30590850176781	7.30590850176781	4.64997606631065	4.64997606631065	-2.35	54732532.489881	29.877548625817	12.7488706538592	6.4967936080288	216.687783131075	29.2010045080385	18.0503217926453	6.29002672933521	0	5.90717972935151	0	4.79453718407182	0	0	0	46.7514201353764	61.4301123034089	31.8732699527129	12.6487227936609	24.1116534403127	5.90717972935151	0	9.88388825179769	5.41499046939678	85.6615436360792	27.3712334529806	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	55.3460333420476	21.4334727829095	12.3387276690874	81.6933626011585	30.331835342308	0	0	0	81.95	12.3939931170835	9.90106457891253	0	29.8887990385706	12.238684400761	29.8485345656814	5.563451491697	14.2195950825551	39.8276829356857	48.8542010562544	14.2105888614001	18.4781746852801	0	13.0303078757103	13.2933667426925	3.4540560910964	0.625535273692291	10.2840085501219	0.720487133725372	15.6794542068357	3.10127610751214	0.620689655172414	36	2	7	0	0	0	1	1	2	6	2	7	13	0	0	0	2	5.05702000000001	143.743	4.83564714421556
CHEMBL4070426	CCn1c(C(=O)NCCC(=O)O)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1	12.8000480504354	-0.967160527265836	12.8000480504354	0.095211559726472	0.3935060312971	480.649	440.329	480.29880776	190	0	0.304633095463932	-0.481181603612309	0.481181603612309	0.304633095463932	1	1.65714285714286	2.17142857142857	16.3653969656063	9.72189918937076	2.34640771898941	-2.34351226584243	2.40124021889004	-2.32173184359861	5.92814704122497	-0.136346067696934	2.49156076321687	1095.61554461073	26.2254038713152	21.9946361816816	21.9946361816816	16.6058684428192	12.6744749712085	12.6744749712085	9.05531790750987	9.05531790750987	7.22998809021386	7.22998809021386	4.67832439043455	4.67832439043455	-3.04	38478866.0415448	28.1990364313319	12.0816491919524	6.15327088742751	209.302128686653	20.0969430414791	11.2949788058321	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	51.668551573397	68.8567650798641	29.7618827677674	6.42082162292601	19.8021291578251	11.8764850173034	0	9.88388825179769	0	91.2073289990668	6.54475640591258	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	38.8024466716724	16.7542840593812	18.7646058374019	99.5955417619429	30.331835342308	0	0	0	91.56	11.5703560989355	14.6956017629844	0	24.2877482275869	25.080327646613	35.2259257157915	0	0	50.4611496519387	43.1378657780221	5.10652739484071	2.03647023275946	0	23.605520916857	22.1205962976896	3.46681572854759	5.02562267730421	10.1693032437964	2.76382816702029	12.9785094026921	0	0.517241379310345	35	3	6	0	0	0	1	1	2	4	3	6	11	0	0	0	2	5.02962000000001	139.6428	5.28988263488818
CHEMBL4099406	CCn1c(C(=O)NCCC(=O)OC)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1	12.9291934585987	-0.960824823049509	12.9291934585987	0.13712277884829	0.335707013238524	494.676	452.34	494.314457824	196	0	0.306795300909715	-0.468946673029726	0.468946673029726	0.306795300909715	1.02777777777778	1.69444444444444	2.22222222222222	16.5230982526539	9.72189918014151	2.34654653125601	-2.34352081929473	2.40129449693898	-2.32240914666797	5.92841395520407	-0.13993658664242	2.45786989631065	1111.69917755788	26.9325106525018	22.9556708766455	22.9556708766455	17.14387324528	13.0632406091544	13.0632406091544	9.23771197744659	9.23771197744659	7.44791766458557	7.44791766458557	4.775515799921	4.775515799921	-3.04	67291390.6771361	29.1921028966386	12.7798529411765	6.19803008697216	215.98638227836	19.7272786004384	11.2949788058321	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	51.668551573397	68.8567650798641	29.7618827677674	13.5306191642035	19.4324647167844	11.8764850173034	0	9.88388825179769	0	91.2073289990668	13.6545539471901	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	40.8057168181092	21.4911470131812	18.7646058374019	99.5955417619429	30.331835342308	0	0	0	80.56	5.60105081098369	14.6956017629844	0	30.2570535155387	25.080327646613	29.6624742240945	12.6732490329745	0	32.9039457359951	65.4319326477657	0	6.73001308347529	0	24.324944102798	13.3917430715164	3.60800820658943	5.70078732854053	10.2887450629577	3.05739583006614	13.2269513399985	1.33807864072464	0.533333333333333	36	2	6	0	0	0	1	1	2	5	2	6	11	0	0	0	2	5.11802000000001	144.023	4.44045244441957
CHEMBL3747675	CCn1c(C(=O)NCCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1	13.0291092986463	-0.421299513234659	13.0291092986463	0.021846107607915	0.366101120535609	497.724	450.348	497.361742364	200	0	0.26741210662161	-0.485543656316834	0.485543656316834	0.26741210662161	1.02777777777778	1.69444444444444	2.22222222222222	16.4816743317539	9.72434603591917	2.34843683506088	-2.34439422810648	2.4088806938081	-2.32362338384622	5.92620719340102	-0.127878263366029	2.34406424286067	1026.54547677452	27.0956473593183	23.9556708766455	23.9556708766455	16.9052684029146	13.3093952689924	13.3093952689924	10.9921444488129	10.9921444488129	7.21740691312788	7.21740691312788	4.74934833836853	4.74934833836853	-2.6	49000859.0697636	29.6291779340184	12.5760204081633	6.78455423692356	217.952756804509	19.5206609364482	18.0503217926453	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	46.7514201353764	83.0760438282051	29.6134217454672	0	14.3259373219437	11.6904246757164	0	14.7837979826482	5.41499046939678	79.6883721419217	33.7917387416924	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	54.9491727960507	16.7542840593812	12.3387276690874	88.1141842240845	30.331835342308	0	0	0	63.57	5.41499046939678	9.58907436814364	0	23.7122971096261	12.238684400761	49.3588690004325	5.563451491697	0	53.9230269010401	53.7541107871049	4.73686295380005	8.05971189134788	0	27.481908504164	3.08932260931165	3.42024591527018	0.794685985282865	10.3577966651154	2.72267490439664	16.662515182284	4.0778050094941	0.6	36	1	6	0	0	0	1	1	2	5	1	6	13	0	0	0	2	5.59802000000001	148.1082	5.79588001734408
CHEMBL3746465	CCn1c(C(=O)NCCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	13.0361837260504	-0.539600672343058	13.0361837260504	0.013614133029787	0.362761099461699	499.74	450.348	499.377392428	202	0	0.26741210662161	-0.490601251522218	0.490601251522218	0.26741210662161	1.11111111111111	1.77777777777778	2.30555555555556	16.4898673262601	9.72434012051762	2.34865542294466	-2.34539416595489	2.4094025261401	-2.32667776863796	5.92587582942815	0.021606552841732	2.33625170083931	983.810714382144	27.0956473593183	24.0719864508712	24.0719864508712	16.9052684029146	13.4568400479731	13.4568400479731	11.2231203926972	11.2231203926972	7.41850051322699	7.41850051322699	4.80825740994841	4.80825740994841	-2.31	49000859.0697636	29.9172900834563	12.7765858219113	6.9169954869281	218.585468456661	24.6271883312889	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	46.7514201353764	88.4910342976019	24.1984312760704	6.1039663877483	14.6379275327126	5.90717972935151	0	14.7837979826482	5.41499046939678	85.79233852967	33.7917387416924	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	60.3764216322748	11.9597468753094	12.3387276690874	88.1141842240845	30.331835342308	0	0	0	66.73	6.1039663877483	9.90106457891253	0	23.344042632658	6.54475640591258	49.3588690004325	11.2573794865455	0	46.9992897013495	60.6778479867955	4.73686295380005	8.17084672452816	0	15.1620532612879	13.4775598422865	3.71959769597838	0.784368513102453	10.4795396828	2.21669241620996	17.2372724082722	4.08540278886781	0.633333333333333	36	2	6	0	0	0	1	1	2	5	2	6	13	0	0	0	2	5.38982000000001	149.108	5.50863830616573
CHEMBL4074357	CCn1c(C(=O)NCCCN(C)C)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	13.0558246586068	-0.65741062434577	13.0558246586068	0.007399600208111	0.273350694142291	513.767000000001	462.359	513.393042492	208	0	0.26741210662161	-0.493207274084327	0.493207274084327	0.26741210662161	1.02702702702703	1.7027027027027	2.24324324324324	16.4784181613171	9.72435354785615	2.34811875961216	-2.34483215418017	2.40933665566699	-2.32352958272191	5.92587952013521	0.011599728339579	2.29554802240758	987.579596109081	27.6396174336883	24.6159565252412	24.6159565252412	17.6058684428192	14.2001982650701	14.2001982650701	10.5602031217492	10.5602031217492	8.16333617771082	8.16333617771082	5.3440658966219	5.3440658966219	-2.31	101844041.95247	30.9110121543339	14.0115528644147	7.38408115490742	224.950410571058	24.6271883312889	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	39.8276829356857	95.9176870740571	30.6192528989964	12.2079327754966	14.6379275327126	5.90717972935151	0	14.7837979826482	0	97.6281506219928	33.7917387416924	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	59.8735060555102	11.9597468753094	6.92373719969062	100.452911893172	30.331835342308	0	0	0	66.73	5.60105081098369	9.90106457891253	0	11.3221701987483	19.5724599933515	62.2005122462846	11.2573794865455	0	34.0091854331972	66.7442150552571	4.73686295380005	8.28246939058265	0	15.1851529222805	13.6805144735884	3.3847641155718	0.856560937080591	10.6022224235709	4.8653971616924	15.5513839285294	4.0915346471034	0.645161290322581	37	2	6	0	0	0	1	1	2	5	2	6	16	0	0	0	2	5.92402000000001	153.795	5.66756154008439
CHEMBL3747293	CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1	13.2155367677821	-0.424881470948493	13.2155367677821	0.018863355865243	0.346699751427407	539.761	490.369	539.372307048	216	0	0.267412106633528	-0.485543656316834	0.485543656316834	0.267412106633528	1.02564102564103	1.71794871794872	2.30769230769231	16.4830754279949	9.72434603434032	2.34897833938503	-2.34446224433767	2.40908939091787	-2.37966335744503	5.9262323639246	-0.127878815191727	1.76690007881613	1105.10277441198	28.631181265251	25.1923462918555	25.1923462918555	18.5670644454631	14.6247738792158	14.6247738792158	11.6428817457249	11.6428817457249	8.1901259361083	8.1901259361083	5.48149797396334	5.48149797396334	-2.64	348280822.231051	30.8952127531177	13.6215460757125	7.31216015431288	234.79035510928	19.3576141593978	18.0503217926453	5.78324494636494	0	5.90717972935151	0	14.4889840989941	0	0	0	46.7514201353764	68.9806998628507	42.7029345572923	13.2137639290258	19.0628002757437	11.6904246757164	0	14.7837979826482	5.41499046939678	79.6883721419217	45.999671517189	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	67.1571055715473	21.4911470131812	12.3387276690874	88.1141842240845	30.331835342308	0	0	0	72.8	5.41499046939678	9.58907436814364	0	23.7122971096261	12.238684400761	75.6621457412835	5.563451491697	0	39.8276829356857	53.7541107871049	9.4737259076001	13.5051561191104	0	27.9739036754499	3.14229171362004	3.40855797463595	0.796497998301062	10.3879856241428	2.72310007446467	20.2291734869419	0	0.625	39	1	7	0	1	1	1	1	2	6	1	7	13	0	1	1	3	5.36862000000001	156.8132	7.95860731484178
CHEMBL3746013	CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	13.2226111951862	-0.542854280290803	13.2226111951862	0.010631381287114	0.342758320888841	541.777	490.369	541.387957112	218	0	0.267412106633528	-0.490601251522218	0.490601251522218	0.267412106633528	1.1025641025641	1.7948717948718	2.38461538461538	16.4905609695136	9.7243401189326	2.34920179227824	-2.34545862451056	2.40961535872517	-2.37967018905901	5.92589893757339	0.021606545632579	1.76203770429482	1061.85178789553	28.631181265251	25.3086618660812	25.3086618660812	18.5670644454631	14.7722186581965	14.7722186581965	11.8738576896092	11.8738576896092	8.39121953620741	8.39121953620741	5.54040704554322	5.54040704554322	-2.35	348280822.231051	31.1812880211672	13.8208793164827	7.44190580943519	235.423066761432	24.4641415542385	18.0503217926453	0	0	5.90717972935151	0	9.6944469149223	0	0	0	46.7514201353764	74.3956903322475	37.2879440878955	19.3177303167741	19.3747904865126	5.90717972935151	0	14.7837979826482	5.41499046939678	85.79233852967	45.999671517189	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	72.5843544077714	16.6966098291094	12.3387276690874	88.1141842240845	30.331835342308	0	0	0	75.96	6.1039663877483	9.90106457891253	0	23.344042632658	6.54475640591258	75.6621457412835	11.2573794865455	0	32.9039457359951	60.6778479867955	9.4737259076001	13.6193918593201	0	15.6158418415349	13.5614679639377	3.70790975534415	0.786754078666733	10.5097286418274	2.21386397833024	20.8183752143721	0	0.65625	39	2	7	0	1	1	1	1	2	6	2	7	13	0	1	1	3	5.16042000000001	157.813	8.10237290870956
CHEMBL4101362	CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	13.2422521277426	-0.660992582059604	13.2422521277426	0.004416848465439	0.260212119345376	555.804	502.38	555.403607176	224	0	0.267412106633528	-0.493207274084327	0.493207274084327	0.267412106633528	1.025	1.725	2.325	16.4807531710382	9.72435354633729	2.34866172818304	-2.34489859232407	2.40955024030583	-2.37966109351402	5.92590265388284	0.01159874022638	1.73851159848367	1065.64299422089	29.1751513396211	25.8526319404513	25.8526319404513	19.2676644853677	15.5155768752935	15.5155768752935	11.2109404186613	11.2109404186613	9.13605520069124	9.13605520069124	6.07621553221671	6.07621553221671	-2.35	721488808.325988	32.168184810662	15.0405151000711	7.4790794607126	241.788008875828	24.4641415542385	11.4434398281324	0	0	5.90717972935151	0	9.6944469149223	0	0	0	39.8276829356857	81.8223431087027	43.7087657108216	25.4216967045224	19.3747904865126	5.90717972935151	0	14.7837979826482	0	97.6281506219928	45.999671517189	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	72.0814388310068	16.6966098291094	6.92373719969062	100.452911893172	30.331835342308	0	0	0	75.96	5.60105081098369	9.90106457891253	0	11.3221701987483	19.5724599933515	88.5037889871355	11.2573794865455	0	19.9138414678429	66.7442150552571	9.4737259076001	13.7357395233456	0	15.6389415025274	13.7615570304183	3.37307617493757	0.858946502644871	10.6324113825983	4.86064428870359	19.1386835948244	0	0.666666666666667	40	2	7	0	1	1	1	1	2	6	2	7	16	0	1	1	3	5.69462000000001	162.5	5.80410034759077
CHEMBL3747383	CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1	12.9610112260839	-0.421189307201963	12.9610112260839	0.037499924690304	0.450238985851518	483.697	438.337	483.3460923	194	0	0.267456350098913	-0.485543656316834	0.485543656316834	0.267456350098913	1.02857142857143	1.68571428571429	2.2	16.481673193823	9.72434617842058	2.34842827433583	-2.34442372910001	2.40879310028044	-2.3399143291526	5.92637076771821	-0.127878147529469	2.38660736368648	1010.66470965113	26.3885405781318	23.2485640954589	23.2485640954589	16.4052684029146	12.8093952689924	12.8093952689924	10.6385910582196	10.6385910582196	6.99431973369782	6.99431973369782	4.54518378038663	4.54518378038663	-2.6	29931334.4771495	28.6359353149987	11.891124260355	6.54413988657845	211.587814690112	19.5206609364482	18.0503217926453	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	46.7514201353764	70.1104657993665	36.1581781513797	0	14.3259373219437	11.6904246757164	0	14.7837979826482	5.41499046939678	73.2675505189957	33.7917387416924	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	54.9491727960507	16.7542840593812	12.3387276690874	81.6933626011585	30.331835342308	0	0	0	63.57	5.41499046939678	9.58907436814364	0	23.7122971096261	12.238684400761	42.9380473775065	5.563451491697	0	53.9230269010401	53.7541107871049	4.73686295380005	8.04190470597373	0	27.3322571311548	3.05029483153387	3.39837553345736	0.776286956640912	10.3280433984506	1.80030886928795	16.4459358142735	3.99325942589396	0.586206896551724	35	1	6	0	0	0	1	1	2	5	1	6	12	0	0	0	2	5.20792000000001	143.4912	5.63827216398241
CHEMBL3746520	CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	12.968085653488	-0.53974537608058	12.968085653488	0.029267950112175	0.444006189849943	485.713	438.337	485.361742364	196	0	0.267456350098913	-0.490601251522218	0.490601251522218	0.267456350098913	1.11428571428571	1.77142857142857	2.28571428571429	16.4898660093837	9.72434026321718	2.34864615942818	-2.3454222261255	2.40931384732436	-2.34046969582517	5.92604004270233	0.021606552625729	2.37809156178029	968.036992370065	26.3885405781318	23.3648796696846	23.3648796696846	16.4052684029146	12.9568400479731	12.9568400479731	10.8695670021039	10.8695670021039	7.19541333379692	7.19541333379692	4.60409285196652	4.60409285196652	-2.31	29931334.4771495	28.923935007618	12.0886560911906	6.67526224491559	212.220526342264	24.6271883312889	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	46.7514201353764	75.5254562687633	30.743187681983	6.1039663877483	14.6379275327126	5.90717972935151	0	14.7837979826482	5.41499046939678	79.371516906744	33.7917387416924	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	60.3764216322748	11.9597468753094	12.3387276690874	81.6933626011585	30.331835342308	0	0	0	66.73	6.1039663877483	9.90106457891253	0	23.344042632658	12.238684400761	37.2441193826581	11.2573794865455	0	46.9992897013495	60.6778479867955	4.73686295380005	8.15303953915402	0	15.0269231929997	13.4269869748949	3.69772731416556	0.767018398829262	10.4497864161352	1.28879394588226	17.0213184807974	4.0017390704751	0.620689655172414	35	2	6	0	0	0	1	1	2	5	2	6	12	0	0	0	2	4.99972	144.491	5.78781239559604
CHEMBL4085890	CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	12.9877265860445	-0.657300418313074	12.9877265860445	0.0230534172905	0.337933979014246	499.74	450.348	499.377392428	202	0	0.267456350098913	-0.493207274084327	0.493207274084327	0.267456350098913	1.02777777777778	1.69444444444444	2.22222222222222	16.4784170580273	9.72435368814464	2.34811043268757	-2.34486082634813	2.40924769789637	-2.33985681166942	5.92604373521541	0.011599773989916	2.33114964881745	971.813892823685	26.9325106525018	23.9088497440546	23.9088497440546	17.1058684428192	13.7001982650701	13.7001982650701	10.2066497311559	10.2066497311559	7.94024899828075	7.94024899828075	5.13990133864	5.13990133864	-2.31	62276244.0073028	29.9172900834563	13.2960122163734	6.71111346049126	218.585468456661	24.6271883312889	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	39.8276829356857	82.9521090452185	37.164009304909	12.2079327754966	14.6379275327126	5.90717972935151	0	14.7837979826482	0	91.2073289990668	33.7917387416924	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	59.8735060555102	11.9597468753094	6.92373719969062	94.0320902702459	30.331835342308	0	0	0	66.73	5.60105081098369	9.90106457891253	0	11.3221701987483	25.2663879882	50.0857626285101	11.2573794865455	0	34.0091854331972	66.7442150552571	4.73686295380005	8.2646622052085	0	15.0504946550801	13.631023818344	3.36289373375898	0.8392108228074	10.5724691569061	3.9328197415247	15.3377693390229	4.00865652734735	0.633333333333333	36	2	6	0	0	0	1	1	2	5	2	6	15	0	0	0	2	5.53392000000001	149.178	6.06048074738138
CHEMBL3747314	CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1	12.7013740378753	-0.423480092797247	12.7013740378753	0.065815392770209	0.518207541904843	455.643	414.315	455.314792172	182	0	0.267456087168	-0.485543656316834	0.485543656316834	0.267456087168	1.06060606060606	1.72727272727273	2.24242424242424	16.4816687838188	9.7243461827645	2.34810817165862	-2.34433830764242	2.40867807808146	-2.33113141228416	5.92631636273064	-0.127877849133599	2.43429262757832	965.476579016106	24.8111903089421	21.3787007691486	21.3787007691486	15.549426355258	12.0069886024395	12.0069886024395	9.62399026753082	9.62399026753082	6.57964030662028	6.57964030662028	4.33784406684787	4.33784406684787	-2.6	13385628.7686805	26.6507201103493	11.0140755053508	5.66864521696252	198.437987488128	20.3544186827599	18.0503217926453	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	46.7514201353764	56.0151218340121	36.1581781513797	0	14.3259373219437	11.6904246757164	0	9.88388825179769	11.148657946559	73.2675505189957	19.6963947763381	52.846594315399	0	5.74951183328391	15.7873190349686	0	5.74951183328391	0	35.9539190998459	16.7542840593812	12.3387276690874	81.6933626011585	30.331835342308	0	0	0	86.35	5.41499046939678	9.58907436814364	0	23.7122971096261	25.3281972125862	29.8485345656814	5.563451491697	0	39.8276829356857	48.8542010562544	10.4705304309622	7.97755096447713	0	24.9807600816245	2.88529483153387	8.85099014510362	0.700866821251992	10.2090303317914	1.77683779490778	15.7853356959763	0	0.555555555555556	33	3	6	0	0	0	1	1	2	5	2	6	11	0	0	0	2	4.60502000000001	133.9916	6.31875876262441
CHEMBL3747184	CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	12.7084484652794	-0.542944265930638	12.7084484652794	0.090749431593657	0.466601111237453	457.659	414.315	457.330442236	184	0	0.267456087168	-0.490601251522218	0.490601251522218	0.267456087168	1.15151515151515	1.81818181818182	2.33333333333333	16.4898609382337	9.72434026751694	2.34832451872356	-2.34534041941159	2.40919708480289	-2.33252518597424	5.92598792033362	0.021606555621015	2.42441715898572	923.178177431908	24.8111903089421	21.4950163433743	21.4950163433743	15.549426355258	12.1544333814202	12.1544333814202	9.85496621141508	9.85496621141508	6.78073390671938	6.78073390671938	4.39675313842775	4.39675313842775	-2.31	13385628.7686805	26.9384625186743	11.2104629120742	5.79241366485158	199.07069914028	25.4609460776006	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	46.7514201353764	61.4301123034089	30.743187681983	6.1039663877483	14.6379275327126	5.90717972935151	0	9.88388825179769	11.148657946559	79.371516906744	19.6963947763381	52.846594315399	0	5.74951183328391	15.7873190349686	0	5.74951183328391	0	41.3811679360699	11.9597468753094	12.3387276690874	81.6933626011585	30.331835342308	0	0	0	89.51	6.1039663877483	9.90106457891253	0	23.344042632658	25.3281972125862	29.8485345656814	5.563451491697	0	39.8276829356857	48.8542010562544	10.4705304309622	8.08868579765742	0	12.7084484652794	13.2303752016453	9.15510421675761	0.697103958365371	10.330773349476	1.26212398165204	16.3607183625002	0	0.592592592592593	33	4	6	0	0	0	1	1	2	5	3	6	11	0	0	0	2	4.39682	134.9914	6.0268721464003
CHEMBL4083376	CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	12.7280893978359	-0.659591203908358	12.7280893978359	0.084534898771981	0.364356037483321	471.686	426.326	471.3460923	190	0	0.267456087168	-0.493207274084327	0.493207274084327	0.267456087168	1.05882352941176	1.73529411764706	2.26470588235294	16.4784127713034	9.72435369295111	2.34778910691269	-2.34477718437475	2.40913056255249	-2.33104896790658	5.9259915826053	0.011600070881744	2.36659629992483	926.972707840718	25.3551603833121	22.0389864177443	22.0389864177443	16.2500263951626	12.8977915985172	12.8977915985172	9.19204894046714	9.19204894046714	7.52556957120321	7.52556957120321	4.93256162510124	4.93256162510124	-2.31	27862957.8635978	27.9309800679577	12.4099358280655	5.83978679606397	205.435641254677	25.4609460776006	11.4434398281324	0	0	5.90717972935151	0	4.79453718407182	0	0	0	39.8276829356857	68.8567650798641	37.164009304909	12.2079327754966	14.6379275327126	5.90717972935151	0	9.88388825179769	5.73366747716219	91.2073289990668	19.6963947763381	52.846594315399	0	5.74951183328391	15.7873190349686	0	5.74951183328391	0	40.8782523593053	11.9597468753094	6.92373719969062	94.0320902702459	30.331835342308	0	0	0	89.51	5.60105081098369	9.90106457891253	0	11.3221701987483	38.3559008000251	42.6901778115334	5.563451491697	0	19.9138414678429	61.8443053244066	10.4705304309622	8.2003084637119	0	12.7280893978359	13.4376903140179	8.82836108305999	0.76929638234351	10.4534560902469	3.89819086194963	14.6846074068343	0	0.607142857142857	34	4	6	0	0	0	1	1	2	5	3	6	14	0	0	0	2	4.93102000000001	139.6784	5.61618463401957
CHEMBL2434990	CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	12.8633095763905	-0.552869388757547	12.8633095763905	0.097455140664185	0.437838222341399	472.67	428.318	472.330107888	190	0	0.267696705580444	-0.490601251522218	0.490601251522218	0.267696705580444	1.11764705882353	1.76470588235294	2.26470588235294	16.4898863801319	9.72433951601684	2.34974822041341	-2.3457066653079	2.40946624658494	-2.36755932575306	5.92826379904762	0.02160654978679	2.43501807851858	953.801095649907	25.6814337969452	22.2351231576877	22.2351231576877	15.9432732053754	12.4831331606282	12.4831331606282	10.3674737049467	10.3674737049467	7.00219447553849	7.00219447553849	4.46387093747703	4.46387093747703	-2.31	19541045.2005581	27.9309800679577	11.4113686193805	5.83978679606397	204.88998430986	24.8338059952791	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	46.7514201353764	68.3538495030995	23.6955156993058	12.7108483522612	19.7444549275533	5.90717972935151	0	9.88388825179769	5.41499046939678	92.3370949355826	13.2137639290258	52.846594315399	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	46.0469053127464	11.9597468753094	12.3387276690874	88.6170998008491	30.331835342308	0	0	0	83.72	6.1039663877483	15.0075919737532	0	35.9927654263189	12.238684400761	29.8485345656814	5.563451491697	6.92373719969062	39.8276829356857	48.8542010562544	4.73686295380005	8.05436520321319	0	12.8633095763905	22.5392500899019	3.42583951002641	0.602017419677434	9.92815244711279	1.20506151314612	17.0486709071983	0	0.607142857142857	34	3	6	0	0	0	1	1	2	5	3	6	11	0	0	0	2	4.81892000000001	137.6178	4.75696195131371
CHEMBL4089867	CCn1c(C(=O)N[C@H](C(=O)O)C(C)C)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1	13.1674639612442	-1.03739038107178	13.1674639612442	0.230030727898306	0.341437648928589	508.703	464.351	508.330107888	202	0	0.325976158247705	-0.479709702677422	0.479709702677422	0.325976158247705	1	1.62162162162162	2.08108108108108	16.3684714689563	9.72189735792558	2.35347049789314	-2.34421320842984	2.40185330386115	-2.44623186668438	5.95282865681149	-0.139891963698173	2.55504956212272	1157.60116808487	27.9658908473214	23.7351231576877	23.7351231576877	17.4272356478651	13.5327523309242	13.5327523309242	10.1890657407632	10.1890657407632	7.8248808883518	7.8248808883518	5.03353544354095	5.03353544354095	-3.04	84381363.3073544	30.1855601694516	12.4698853206796	6.27425106988201	222.032012915446	20.0969430414791	17.3368196349801	0	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	65.5160259727783	74.7746711260255	23.2171263618548	0	19.8021291578251	11.8764850173034	0	9.88388825179769	5.91790604616139	104.67582260467	0	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	38.2995310949078	16.7542840593812	24.6825118835633	107.022194538398	30.331835342308	0	0	0	91.56	17.6121969280835	19.8021291578251	0	17.2400762449097	25.080327646613	35.2259257157915	0	19.9138414678429	44.3947825834771	43.1378657780221	0	2.00717459783883	0	24.8219623419012	22.8123243010262	3.27278300960698	4.58693598853875	9.14794383970982	2.81530280042143	16.3689064542901	0	0.548387096774194	37	3	6	0	0	0	1	1	2	4	3	6	11	0	0	0	2	5.66412000000001	148.7848	5.30102999566398
CHEMBL4094053	CCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1	13.2738891899749	-4.49350100175416	13.2738891899749	0.092593386044348	0.2158206470696	572.712	529.368	572.322577896	224	0	0.415985517712005	-0.493207274084327	0.493207274084327	0.415985517712005	0.902439024390244	1.58536585365854	2.14634146341463	19.4131929969984	9.72435330563635	2.35356105630465	-2.34481912408593	2.41240681767533	-2.30559760728734	6.03008333770528	-0.137105470950494	1.90596758272479	1321.49762990403	30.4240744840645	24.9907170819678	24.9907170819678	19.3728362008902	14.5243038320199	14.5243038320199	10.6801607725019	10.6801607725019	8.54344139165865	8.54344139165865	5.62470974482057	5.62470974482057	-3.26	733629483.121625	32.2570371379746	13.1497595551037	6.9734279410341	241.28450885811	19.7272786004384	11.4434398281324	0	0	5.90717972935151	6.17629851744348	4.79453718407182	0	13.1712451430245	0	45.8940500041473	87.0558662852489	29.7618827677674	17.7713842671936	27.809172675737	11.5945660040351	0	4.56709964779136	0	97.3836275165103	11.9236705685193	82.6755140809424	0	5.74951183328391	10.0536515578064	18.858631417708	5.74951183328391	0	27.7887395474802	18.1360453927528	6.92373719969062	99.5955417619429	54.5973036161545	0	0	0	63.49	28.6629710188724	23.072309721937	0	5.68738627468356	38.108031234052	47.5447201943016	12.1327341369232	6.06636706846161	44.3947825834771	31.2969971403108	4.73686295380005	47.5367817240137	0	13.2738891899749	13.2250188845779	1.62640856745815	0.31390484091051	14.5227356216439	-1.01848296025116	13.1030774650054	0	0.484848484848485	41	2	5	0	0	0	2	1	3	4	2	8	13	0	0	0	3	8.51362000000001	157.688	4.62397081827182
CHEMBL3746817	CCn1c(C(=O)Oc2ccc(CCO)cc2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1	13.2340474039289	-0.563484770695273	13.2340474039289	0.081484258125341	0.205429277076262	535.725	490.365	535.32977354	212	0	0.359848760802178	-0.490601251522218	0.490601251522218	0.359848760802178	0.974358974358974	1.64102564102564	2.17948717948718	16.5369289978812	9.72434589693058	2.35210332336875	-2.34478070688587	2.41115120978332	-2.31945611351021	5.89491780067968	0.021606480781319	1.90169334934455	1231.97054647568	28.7943179720676	24.582529036907	24.582529036907	18.4989160980412	14.0420283524829	14.0420283524829	11.3174671360823	11.3174671360823	7.86171707324849	7.86171707324849	5.11304899897033	5.11304899897033	-3.09	310975282.652186	30.45141891961	12.8418160260948	6.73792262208443	233.145819447427	24.2538803450729	23.7998336259292	0	0	0	5.96930528795185	0	4.79453718407182	0	0	58.8841542722996	85.5471195549551	24.2605568346707	6.1039663877483	24.4813178813533	5.96930528795185	0	4.56709964779136	5.41499046939678	85.79233852967	13.2137639290258	82.6755140809424	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	40.0671900421987	18.3805684982354	12.3387276690874	87.2568140928555	54.5973036161545	0	0	0	80.92	12.0732716757002	9.90106457891253	0	24.0437448678194	24.4090178569709	35.4119860573784	5.563451491697	12.1327341369232	58.8841542722996	36.6136752525574	14.5802533024408	13.7799619741209	0	13.2340474039289	19.53101998985	4.22415274861455	0.853596966630214	17.4387266397119	1.71949578178818	15.3856651620221	0	0.484848484848485	39	2	6	0	0	0	2	1	3	6	2	6	12	0	0	0	3	6.46232000000001	155.7941	5.20065945054642
CHEMBL539712	CCn1c2ccccc2c2cc(/C=C(\C(=O)/C=C/C3=C(C)CCCC3(C)C)C(=O)/C=C/c3ccc(O)c(OC)c3)ccc21	13.7426499875152	-0.396869383555891	13.7426499875152	0.015678906332246	0.123372147518277	573.733	534.421	573.287908728	220	0	0.189300584539365	-0.504254343566304	0.504254343566304	0.189300584539365	0.930232558139535	1.62790697674419	2.34883720930233	16.4740640234879	9.72375971998804	2.26747982014804	-2.32407643561861	2.4048550247318	-2.19106844452245	6.30357304482613	-0.116181567861654	1.56751563408075	1844.59794543848	30.7250393923857	25.6078532249821	25.6078532249821	20.6225606831331	14.8740179346499	14.8740179346499	11.8539036589762	11.8539036589762	8.52935024482989	8.52935024482989	6.25083619759787	6.25083619759787	-4.64	3928407411.85687	29.8387365991934	12.3033755165289	6.12077097505669	253.036380484097	14.4104899964321	0	23.0655135592977	0	0	0	9.58907436814364	0	0	0	61.9044544854263	103.784832913829	28.3506062700747	12.6829020713468	19.4324647167844	45.5243799705598	0	4.56709964779136	5.41499046939678	53.5021700734531	7.10979754127753	106.73794757872	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	28.3499144766395	16.1338307740562	5.41499046939678	58.0843166509345	95.6110445953256	0	33.9578900778299	0	68.53	5.78324494636494	14.6956017629844	0	22.5208517791149	11.3129633249809	53.1765226305497	30.3983937767116	30.3607944574249	24.2751213122187	56.5275167204003	4.73686295380005	7.47067724192289	0	27.3890595096892	12.1523847930027	6.23785385446807	-0.41049209444838	19.2005856092261	11.3981658144741	9.50716170926874	1.47127022906318	0.263157894736842	43	1	5	1	0	1	3	1	4	5	1	5	9	0	0	0	5	8.8464	176.2738	5.15490195998574
CHEMBL4176342	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(Br)cc3)ccc21	12.3494714946483	0.007947530864198	12.3494714946483	0.007947530864198	0.282157166885259	404.307	386.163	403.057176296	128	0	0.185351487744961	-0.340755210735765	0.340755210735765	0.185351487744961	0.961538461538462	1.69230769230769	2.46153846153846	79.9187312157031	10.0691619960168	2.08823012871475	-2.02396568170848	2.29548351564108	-1.9325579070587	9.10299822772142	0.104292614927633	1.72245072098357	1136.26976705256	18.0956473593183	14.4460866396247	16.0320831787394	12.669035095596	8.66108947291098	9.45408774246833	6.24247156388934	7.15814709268103	4.66854765212163	5.19721316515986	3.39794185792635	3.66227461444547	-2.65	1420436.786979	16.7988944258612	6.92695792374156	2.99314398905185	160.435135542125	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	46.2714322786297	61.0277782774528	38.3867772776041	0	4.79453718407182	49.5950588153103	0	4.56709964779136	0	13.4684936056032	0	88.405680359138	0	0	0	0	0	15.9299438979493	10.3503445941563	6.54475640591258	0	22.8451773671564	77.278777375744	0	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	5.563451491697	16.580927413442	21.8058498641621	6.07602010683388	30.3414883806803	69.8853502246626	0	3.29287529170847	3.38952167650867	12.3494714946483	2.47178405585783	4.19188530615208	0.007947530864198	22.251758060652	3.53302307728647	3.09506683965534	0	0.086956521739131	26	0	2	0	0	0	3	1	4	2	0	3	4	0	0	0	4	6.473	112.6245	4.59998036493484
CHEMBL4169659	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(C(F)(F)F)cc3)ccc21	12.655570767108	-4.41220528951057	12.655570767108	0.220290517696723	0.278300745925308	393.408	375.264	393.134048856	146	0	0.415910250587827	-0.340755210735765	0.415910250587827	0.340755210735765	0.931034482758621	1.62068965517241	2.31034482758621	19.413181150805	10.0540623957119	2.29608670730351	-2.05824622415865	2.30509561624295	-2.04886353463423	6.09562204367285	-0.13714201531911	1.64346313089378	1230.9392367006	20.5956473593183	15.7020155856432	15.7020155856432	13.8803599610012	9.2890539459202	9.2890539459202	6.8106878772908	6.8106878772908	5.03655299647254	5.03655299647254	3.60726334892943	3.60726334892943	-3.34	4505736.34925829	18.9972362841973	7.24194279747577	3.55751209474091	165.429136259659	4.56709964779136	0	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	42.4742225176035	48.8950441405296	33.9140577617717	5.563451491697	17.9657823270963	33.6651149173609	0	4.56709964779136	0	19.6447921230467	0	89.4964123350026	0	0	0	13.1712451430245	0	0	10.3503445941563	12.7210549233561	0	28.4086288588534	72.8060578599116	0	27.881869970996	0	22	11.7397500091405	17.9657823270963	0	11.3466964380619	0	46.0467918986949	18.2087542437571	6.07602010683388	30.331835342308	23.6235709844052	0	40.2082974899505	0	12.3332087395462	2.25022693679197	2.5947716391132	-0.338140904509951	18.4111667211099	-1.32860468954836	2.95240740087983	0	0.125	29	0	2	0	0	0	3	1	4	2	0	5	4	0	0	0	4	6.7293	109.9265	5.12609840213554
CHEMBL4172953	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(C)c(C)c3)ccc21	12.5169998393195	0.036280864197531	12.5169998393195	0.036280864197531	0.310375879538557	353.465	330.281	353.177964356	134	0	0.185360475217352	-0.340755210735765	0.340755210735765	0.185360475217352	0.888888888888889	1.66666666666667	2.44444444444444	16.1377359157542	10.0245592322625	2.09060949434792	-2.02993251823908	2.29560703372648	-1.95413945152397	6.09609821740105	0.104285051277598	1.71650246438252	1193.87576983461	18.9658908473214	15.9907718974259	15.9907718974259	13.079718698119	9.38877390307303	9.38877390307303	7.03461664473519	7.03461664473519	5.3312346290467	5.3312346290467	3.67847567391464	3.67847567391464	-3.13	2080477.6293282	17.2921667710762	6.8813121595524	3.07995666652207	159.297472165277	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	42.4742225176035	67.8030544548432	33.9140577617717	0	4.79453718407182	33.6651149173609	0	4.56709964779136	0	27.3159680049844	0	88.993496758238	0	0	0	0	0	0	10.3503445941563	6.54475640591258	13.8474743993812	33.9720803505504	66.73969079145	0	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	0	23.2351108810036	27.3693013558591	6.07602010683388	31.1988585119093	60.8791435264039	0	2.33173887443458	0	12.5169998393195	2.48455114169941	6.6034409192653	0.036280864197531	20.7488744117132	3.58264054232804	7.1954734070425	0	0.16	27	0	2	0	0	0	3	1	4	2	0	2	4	0	0	0	4	6.32734000000001	114.3985	5.28149831113273
CHEMBL4170057	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(C)cc3)ccc21	12.3647776170972	0.028780864197531	12.3647776170972	0.028780864197531	0.329079074780292	339.438	318.27	339.162314292	128	0	0.185350510738759	-0.340755210735765	0.340755210735765	0.185350510738759	0.923076923076923	1.65384615384615	2.42307692307692	16.1377315106637	10.0593570434787	2.0879629258503	-2.02419867176401	2.2951489630219	-1.93565605196618	6.09551453234881	0.10429386728889	1.72245072098357	1130.27259202456	18.0956473593183	15.0681221666155	15.0681221666155	12.669035095596	8.97210723640636	8.97210723640636	6.60160394284297	6.60160394284297	4.87589282778522	4.87589282778522	3.50161444575815	3.50161444575815	-3.13	1420436.786979	16.344471163465	6.64206422901468	2.83938466326179	152.93253005088	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	60.1704081462238	43.686047203297	33.9140577617717	0	4.79453718407182	33.6651149173609	0	4.56709964779136	0	20.3922308052938	0	89.4964123350026	0	0	0	0	0	0	10.3503445941563	6.54475640591258	6.92373719969062	28.4086288588534	72.8060578599116	0	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	0	23.2351108810036	21.8058498641621	6.07602010683388	37.265225580371	53.9554063267132	0	2.32898405349794	0	12.3647776170972	2.4831907362986	5.39661987660018	0.028780864197531	22.5487973388064	3.56004794973545	5.12213489709997	0	0.125	26	0	2	0	0	0	3	1	4	2	0	2	4	0	0	0	4	6.01892000000001	109.6615	6.20760831050175
CHEMBL4171433	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(C)cc3F)ccc21	13.9937120697667	-0.480446006915163	13.9937120697667	0.09769792510413	0.31667878448631	357.428	337.268	357.15289248	134	0	0.188296779516646	-0.340755210735765	0.340755210735765	0.188296779516646	1	1.77777777777778	2.55555555555556	19.1421943565971	10.0528798777846	2.10395152784712	-2.02658336935913	2.29578118985165	-1.98389359564287	6.09625497943686	0.103931170001291	1.72988975169421	1199.93307456167	18.9658908473214	15.3687363704351	15.3687363704351	13.079718698119	9.07775613957764	9.07775613957764	6.71887914080809	6.71887914080809	4.9298549202205	4.9298549202205	3.5973080742521	3.5973080742521	-3.2	2013176.00672706	17.2257072844732	6.84040302012575	3.05748859353303	157.098065453806	4.56709964779136	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	36.4078554491419	61.3822328319172	28.3506062700747	5.563451491697	9.18495223174664	33.6651149173609	0	4.56709964779136	0	20.3922308052938	0	89.2472661075869	0	0	0	4.39041504767482	0	0	10.3503445941563	6.54475640591258	12.7409580407365	28.4086288588534	66.73969079145	0	27.881869970996	0	22	5.8172208410459	9.18495223174664	0	11.3466964380619	0	23.0578836037714	34.6283798934544	19.0661243749861	18.1991012053848	35.7563051213284	0	16.2764426797385	0	12.3456109504306	2.35099166222453	4.1892343970538	-0.810461439013928	19.1332377811151	3.18754794973545	4.82739601871598	0	0.125	27	0	2	0	0	0	3	1	4	2	0	3	4	0	0	0	4	6.15802000000001	109.6195	5.08144546944973
CHEMBL3742096	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(Cl)cc3)ccc21	12.3216937168705	-0.029861111111111	12.3216937168705	0.029861111111111	0.306530541139382	359.856	341.712	359.107691876	128	0	0.185351912138093	-0.340755210735765	0.340755210735765	0.185351912138093	0.961538461538462	1.69230769230769	2.46153846153846	35.4956916378757	10.0689280596075	2.08831081377665	-2.02391529434914	2.29543535015356	-1.93226244649312	6.3028261336377	0.104294691302114	1.72245072098357	1136.26976705256	18.0956473593183	14.4460866396247	15.2020155856432	12.669035095596	8.66108947291098	9.0390539459202	6.24247156388934	6.67890734436133	4.66854765212163	4.92052396746111	3.39794185792635	3.5239300155961	-2.84	1420436.786979	16.6189119883287	6.81372106412809	2.9318342064325	156.870854163365	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	41.9424282709128	61.0277782774528	38.936691075513	0	4.79453718407182	45.2660548075935	0	4.56709964779136	0	13.4684936056032	0	88.9555941570469	0	0	0	0	0	11.6009398902325	10.3503445941563	6.54475640591258	0	22.8451773671564	72.8060578599116	5.02263331374133	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	10.5860848054383	12.1082078976096	21.8058498641621	30.3414883806803	6.07602010683388	53.9554063267132	11.6009398902325	2.31649227177539	5.87511651604464	12.3216937168705	3.0791343734613	4.10313094843583	-0.029861111111111	21.7126867780755	3.48397793839758	3.08207301249485	0	0.086956521739131	26	0	2	0	0	0	3	1	4	2	0	3	4	0	0	0	4	6.3639	109.9345	5.14752000636314
CHEMBL4159435	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(F)cc3)ccc21	12.976816057576	-0.344170891966985	12.976816057576	0.137885802469136	0.336431084027483	343.401	325.257	343.137242416	128	0	0.185353628862639	-0.340755210735765	0.340755210735765	0.185353628862639	0.961538461538462	1.69230769230769	2.46153846153846	19.142143340556	10.0681672761575	2.08865250120762	-2.02376220961836	2.29513467502653	-1.9371407561783	6.09535358969003	0.10428971332469	1.72245072098357	1136.26976705256	18.0956473593183	14.4460866396247	14.4460866396247	12.669035095596	8.66108947291098	8.66108947291098	6.24247156388934	6.24247156388934	4.66854765212163	4.66854765212163	3.39794185792635	3.39794185792635	-3.2	1420436.786979	16.2782765458807	6.60084544105708	2.81727449869405	150.73312333941	4.56709964779136	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	30.3414883806803	61.0277782774528	33.9140577617717	0	9.18495223174664	33.6651149173609	0	4.56709964779136	0	13.4684936056032	0	89.7501816843515	0	0	0	4.39041504767482	0	0	10.3503445941563	6.54475640591258	5.8172208410459	22.8451773671564	72.8060578599116	0	27.881869970996	0	22	0	9.18495223174664	0	11.6004657874108	5.563451491697	12.1082078976096	52.1473382448424	0	18.2087542437571	41.82267218979	0	15.2702971524941	0	12.2423286375054	2.39193729277243	3.84954706924654	-0.48205669443612	20.1724831135711	3.34384897014361	3.04494779203629	0	0.086956521739131	26	0	2	0	0	0	3	1	4	2	0	3	4	0	0	0	4	5.8496	104.8825	4.49133563694706
CHEMBL4166248	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)ccc21	12.707455086233	0.018158173763333	12.707455086233	0.018158173763333	0.319674242463666	410.517	384.309	410.199428072	156	0	0.185352744493539	-0.377777819976532	0.377777819976532	0.185352744493539	0.935483870967742	1.67741935483871	2.45161290322581	16.4774943803842	10.0628333335563	2.11954659816933	-2.28379934807649	2.2965149780199	-2.35644554871628	6.09629824453508	0.104277784772452	1.3807441113754	1261.88410034077	21.2085315344407	17.7520111773255	17.7520111773255	15.2415147406675	10.9055198353796	10.9055198353796	7.88187315836308	7.88187315836308	6.06786294881866	6.06786294881866	4.44185223292217	4.44185223292217	-3.37	24710735.5223669	19.585056734578	8.40170524580292	3.75055191737537	181.894904140251	14.2038723324419	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	30.3414883806803	61.0277782774528	52.6909568482804	13.2137639290258	9.53140013787187	39.3525011920445	0	4.56709964779136	0	13.4684936056032	31.2031864717015	83.9329608433056	0	0	4.89990973085048	5.68738627468356	0	0	36.6536213350073	11.2816193597126	0	22.8451773671564	72.8060578599116	0	27.881869970996	0	34.47	0	4.79453718407182	0	5.78324494636494	5.563451491697	44.0988709131441	21.8058498641621	6.07602010683388	30.3414883806803	58.8553160575637	4.73686295380005	7.7416596025136	0	14.9947243908432	2.47364911491632	5.35347535557205	0.018158173763333	22.7754146537299	3.58296761354527	6.39328442844966	0	0.222222222222222	31	0	4	0	1	1	3	1	4	4	0	4	5	0	1	1	5	5.54710000000001	127.9565	4.61261017366127
CHEMBL4163534	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(OC)c(F)c3)ccc21	13.8291435650458	-0.545791863608492	13.8291435650458	0.123421700625608	0.32411564960513	373.427	353.267	373.1478071	140	0	0.185460286360482	-0.493686926946403	0.493686926946403	0.185460286360482	1.03571428571429	1.82142857142857	2.57142857142857	19.1422586950488	10.065180856415	2.10014545273545	-2.03165859783956	2.29650165479823	-1.96613192337379	6.09587597725202	0.104243085495305	1.68757511438	1220.21610646717	19.6729976285079	15.776984660899	15.776984660899	13.6177235005798	9.19012857527344	9.19012857527344	6.58490378696153	6.58490378696153	4.97612019275291	4.97612019275291	3.60343567948641	3.60343567948641	-3.4	3533098.05274062	17.9862633900441	7.31268412240045	3.07058206851565	162.211610683313	9.3039626015914	0	17.3499776206947	0	0	0	4.79453718407182	4.39041504767482	0	0	30.3414883806803	54.9614112089912	33.9140577617717	7.10979754127753	13.9218151855467	33.6651149173609	0	4.56709964779136	0	13.4684936056032	7.10979754127753	83.6838146158899	0	5.74951183328391	4.73686295380005	4.39041504767482	5.74951183328391	0	17.4601421354338	6.54475640591258	5.8172208410459	22.8451773671564	66.73969079145	0	27.881869970996	0	31.23	5.8172208410459	9.18495223174664	0	11.5327567796488	5.563451491697	17.4944321120744	41.738177434732	12.1423871752955	18.1991012053848	35.7563051213284	4.73686295380005	21.0002622297241	0	12.3978459277548	2.34786380255578	3.58552735073569	-0.674558686540455	18.6883628785318	3.23947515117158	3.02089817153063	1.39432317453609	0.125	28	0	3	0	0	0	3	1	4	3	0	4	5	0	0	0	4	5.8582	111.4345	4.63488656837242
CHEMBL3740352	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(OC)c(OC)c3)ccc21	12.6248867440814	-0.08144778281683	12.6248867440814	0.08144778281683	0.314404464890441	385.463	362.279	385.167793596	146	0	0.185492392220208	-0.492869525173057	0.492869525173057	0.185492392220208	0.896551724137931	1.6551724137931	2.41379310344828	16.5078130802864	10.0634494200579	2.10350466258637	-2.07556547374096	2.30330970873894	-1.97037208988387	6.09696977227847	0.104253463849588	1.67956258891191	1233.76834419277	20.3801044096945	16.8072684783536	16.8072684783536	14.1557283030406	9.61351877446462	9.61351877446462	6.80534107163688	6.80534107163688	5.20786640982254	5.20786640982254	3.77327715470603	3.77327715470603	-3.53	6095915.7984431	18.8157679927071	7.83776211158191	3.37878203972416	169.524562624291	14.0408255553915	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	30.3414883806803	54.9614112089912	33.9140577617717	14.2195950825551	14.2682630916719	33.6651149173609	0	4.56709964779136	0	13.4684936056032	14.2195950825551	77.866593774844	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	24.5699396767114	6.54475640591258	0	22.8451773671564	66.73969079145	0	27.881869970996	0	40.46	0	4.79453718407182	0	5.78324494636494	17.0624751582648	12.1082078976096	21.8058498641621	38.4947163947738	12.1423871752955	47.8890392582516	9.4737259076001	12.8318216944781	0	12.6248867440814	2.42498424944895	3.98379417230694	1.06331168382992	19.9131876111862	3.45631188586546	3.06793355373085	3.13376840507217	0.16	29	0	4	0	0	0	3	1	4	4	0	4	6	0	0	0	4	5.72770000000001	118.0285	5.01682492796219
CHEMBL4161731	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)ccc21	12.556965825714	-0.060756172839506	12.556965825714	0.060756172839506	0.355226152797241	369.42	350.268	369.136493468	138	0	0.230800688434937	-0.45359503770152	0.45359503770152	0.230800688434937	0.964285714285714	1.78571428571429	2.67857142857143	16.696722933501	10.0641562251484	2.1491296893177	-2.02529612619394	2.32823254997517	-1.94340403602684	6.0970378466702	0.104245379157505	1.49389106682541	1249.66861316168	19.087211190881	15.5143752595402	15.5143752595402	13.7415147406675	9.37437246272652	9.37437246272652	6.80361904596558	6.80361904596558	5.19689536835692	5.19689536835692	3.83359356125572	3.83359356125572	-3.53	6018016.8944044	16.6297306193926	6.56983878147424	2.65414196906399	162.153789356365	14.0408255553915	0	17.2822686129328	6.79294230609983	0	0	4.79453718407182	0	0	0	30.3414883806803	54.9614112089912	33.9140577617717	0	14.2682630916719	33.6651149173609	0	4.56709964779136	0	13.4684936056032	6.79294230609983	77.866593774844	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	17.1432869002561	6.54475640591258	0	22.8451773671564	66.73969079145	0	27.881869970996	0	40.46	0	4.79453718407182	0	12.5761872524648	17.0624751582648	12.1082078976096	21.8058498641621	24.2751213122187	6.07602010683388	53.9554063267132	9.4737259076001	12.9647802743598	0	12.556965825714	2.43687590447872	4.03266347336947	1.23678107158502	20.0201026855114	3.47432846749811	3.2775022974835	0	0.125	28	0	4	0	1	1	3	1	4	4	0	4	4	0	0	0	5	5.4392	111.0475	4.65443024394361
CHEMBL4161235	CCn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(Cl)c3)ccc21	12.347057788425	-0.052237654320988	12.347057788425	0.052237654320988	0.306530541139382	359.856	341.712	359.107691876	128	0	0.185403339515103	-0.340755210735765	0.340755210735765	0.185403339515103	0.961538461538462	1.76923076923077	2.57692307692308	35.4956916428171	10.0687783785084	2.08903960405278	-2.02412296040995	2.29558139658036	-1.93394062068919	6.30671231941543	0.104293179173388	1.7365565967804	1153.51976705256	18.0956473593183	14.4460866396247	15.2020155856432	12.669035095596	8.66108947291098	9.0390539459202	6.24592588758329	6.68236166805527	4.64894349616112	4.88404059894886	3.42553379483853	3.61582164297773	-2.84	1400812.26005889	16.6189119883287	6.81372106412809	2.9318342064325	156.870854163365	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	54.0751624078361	48.8950441405296	38.936691075513	0	4.79453718407182	45.2660548075935	0	4.56709964779136	0	13.4684936056032	0	88.9555941570469	0	0	0	0	0	11.6009398902325	10.3503445941563	6.54475640591258	0	22.8451773671564	72.8060578599116	5.02263331374133	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	10.5860848054383	12.1082078976096	21.8058498641621	30.3414883806803	6.07602010683388	53.9554063267132	11.6009398902325	2.31476356579261	5.96433384322833	12.347057788425	3.01260837512183	4.05319358855163	-0.052237654320988	21.7607017293102	3.46485268644495	3.07917052189089	0	0.086956521739131	26	0	2	0	0	0	3	1	4	2	0	3	4	0	0	0	4	6.3639	109.9345	5.11463877996849
CHEMBL4168585	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccccc3)ccc21	12.2534775415115	0.024706790123457	12.2534775415115	0.024706790123457	0.347771049501551	325.411	306.259	325.146664228	122	0	0.185350178477949	-0.340755210735765	0.340755210735765	0.185350178477949	0.88	1.6	2.4	16.137729574812	10.0692897318766	2.08701304326617	-2.02349296915943	2.29492073239792	-1.92988603535917	6.09528416847216	0.104293906525359	1.75533650912048	1087.19519730258	17.2254038713152	14.1454724358051	14.1454724358051	12.2751882454787	8.56142363388341	8.56142363388341	6.10160394284297	6.10160394284297	4.59811505000744	4.59811505000744	3.38620609746984	3.38620609746984	-3.13	1005323.21250202	15.4007584966555	6.40406055647003	2.76206410161632	146.567587936484	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	60.6733237229884	36.7623100036063	33.9140577617717	0	4.79453718407182	33.6651149173609	0	4.56709964779136	0	13.4684936056032	0	89.9993279117672	0	0	0	0	0	0	10.3503445941563	6.54475640591258	0	22.8451773671564	78.8724249283732	0	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	5.563451491697	12.1082078976096	21.8058498641621	6.07602010683388	36.4078554491419	53.9554063267132	0	2.32666923868313	0	12.2534775415115	2.48217221778008	4.23141522722241	0.024706790123457	24.2031350248092	3.54398596938775	3.1011046571492	0	0.086956521739131	25	0	2	0	0	0	3	1	4	2	0	2	4	0	0	0	4	5.71050000000001	104.9245	4.57137932732806
CHEMBL4161647	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccccc3Cl)ccc21	12.3898664304003	-0.091033950617284	12.3898664304003	0.091033950617284	0.306530541139382	359.856	341.712	359.107691876	128	0	0.186850315381787	-0.340755210735765	0.340755210735765	0.186850315381787	0.961538461538462	1.69230769230769	2.5	35.4956918802432	10.0680596229474	2.09463631089618	-2.02541415738605	2.29638043240539	-1.9446740988608	6.34262555047543	0.104307433448646	1.7516510354279	1153.51976705256	18.0956473593183	14.4460866396247	15.2020155856432	12.6858718480016	8.66707253705469	9.04503701006391	6.21542481711414	6.62262494385475	4.67912433152632	5.00871255256636	3.43837585781799	3.66723954344772	-2.84	1436409.22137723	16.6189119883287	6.81372106412809	2.82649488520704	156.870854163365	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	54.0751624078361	48.8950441405296	33.9140577617717	5.02263331374133	4.79453718407182	45.2660548075935	0	4.56709964779136	0	13.4684936056032	0	88.9555941570469	0	0	0	0	0	11.6009398902325	10.3503445941563	6.54475640591258	0	22.8451773671564	72.8060578599116	5.02263331374133	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	10.5860848054383	12.1082078976096	21.8058498641621	18.2087542437571	24.2751213122187	47.8890392582516	11.6009398902325	2.31255537275108	6.10555988195673	12.3898664304003	2.91244551813515	3.96531835525252	-0.091033950617284	21.8391168251358	3.43506621630133	3.07554979512872	0	0.086956521739131	26	0	2	0	0	0	3	1	4	2	0	3	4	0	0	0	4	6.3639	109.9345	4.67080558491155
CHEMBL4169571	CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccccc3F)ccc21	13.7328787364334	-0.496649710618866	13.7328787364334	0.09019792510413	0.336431084027483	343.401	325.257	343.137242416	128	0	0.188296432190234	-0.340755210735765	0.340755210735765	0.188296432190234	0.961538461538462	1.69230769230769	2.5	19.1421927697399	10.0653645862718	2.09827238819361	-2.02456553397077	2.29543330839792	-1.97247970639209	6.09600259757088	0.103931697409415	1.7516510354279	1153.51976705256	18.0956473593183	14.4460866396247	14.4460866396247	12.6858718480016	8.66707253705469	8.66707253705469	6.21542481711414	6.21542481711414	4.67912433152632	4.67912433152632	3.43837585781799	3.43837585781799	-3.2	1436409.22137723	16.2782765458807	6.60084544105708	2.7153924023656	150.73312333941	4.56709964779136	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	42.4742225176035	48.8950441405296	28.3506062700747	5.563451491697	9.18495223174664	33.6651149173609	0	4.56709964779136	0	13.4684936056032	0	89.7501816843515	0	0	0	4.39041504767482	0	0	10.3503445941563	6.54475640591258	5.8172208410459	22.8451773671564	72.8060578599116	0	27.881869970996	0	22	5.8172208410459	9.18495223174664	0	11.3466964380619	0	17.4944321120744	34.6283798934544	18.2087542437571	18.1991012053848	35.7563051213284	0	16.0132945315903	0	12.2343108748448	2.34997314370601	3.38282604397233	-0.830739216791705	20.4866495411919	3.17148596938775	3.02553244543189	0	0.086956521739131	26	0	2	0	0	0	3	1	4	2	0	3	4	0	0	0	4	5.8496	104.8825	5.01233373507372
CHEMBL4168485	CCn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21	12.1250053192892	0.056558641975309	12.1250053192892	0.056558641975309	0.343456094048111	331.44	314.304	331.103085164	118	0	0.195270467547712	-0.340755210735765	0.340755210735765	0.195270467547712	1.04166666666667	1.875	2.66666666666667	32.1334739555961	10.0861623206665	2.0884837471114	-2.02250020678205	2.29548451873312	-1.92153530310312	7.11767978414455	0.104654492410638	1.78294526953677	1054.28010857036	16.5182970901287	13.3990201878897	14.2155167688175	11.7751882454787	8.04590823824937	8.92556104950427	5.71287995925192	6.66057415225079	4.30383482365305	5.18825354810944	3.1884569157745	3.83353068409809	-2.65	695005.160224052	14.9117555414072	6.09743972679749	2.47099695751231	144.207951206895	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	36.4078554491419	48.2087398425339	28.3506062700747	4.8771471937013	4.79453718407182	45.0019007952957	0	4.56709964779136	0	13.4684936056032	0	76.4939851788526	0	0	0	0	0	11.3367858779347	10.3503445941563	6.54475640591258	0	22.1588730691607	66.0533864934543	0	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	0	16.9853550913109	33.1426357420968	6.07602010683388	23.588817014223	53.9554063267132	0	2.32833590534979	1.47277546821198	12.8980736147637	4.41627084617389	3.53947881029771	0.056558641975309	18.6208393555999	3.56106930272109	3.10659805490659	0	0.095238095238095	24	0	2	0	0	0	2	2	4	3	0	3	4	0	0	0	4	5.772	102.8015	4.73002032335468
CHEMBL3398536	CCn1c2ccccc2c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc21	10.7446549006043	-0.428250583900802	10.7446549006043	0.043697588758639	0.27221497871387	390.468	372.324	390.115046816	140	0	0.269075456590125	-0.340753704784379	0.340753704784379	0.269075456590125	0.964285714285714	1.60714285714286	2.32142857142857	32.092047261252	10.1333610557986	2.10228066941385	-2.1077290454188	2.30612593319532	-2.18466929056532	7.8039016781269	-0.384428644950839	1.58183156790156	1198.46237146198	19.6729976285079	15.1771318046639	15.9936283855917	13.5628819457134	8.9001788033035	9.30842709376736	6.3764441915345	6.78469248199837	4.68245421461936	4.88657835985129	3.43204023423512	3.66774249463064	-3.45	3248228.56810027	17.9386647277183	7.28286545510939	3.27473285223674	166.477264976752	15.200676855804	0	5.11243688472476	0	5.68738627468356	0	10.1143182687656	0	0	0	18.1991012053848	55.539813053507	51.858112956365	4.92331104881767	4.92331104881767	56.1983190159843	0	4.56709964779136	0	13.4684936056032	10.6335772080127	76.8443560218433	0	0	10.6335772080127	17.0621588240507	0	12.2178734430467	14.6028475813338	6.54475640591258	10.1143182687656	6.92373719969062	66.7300377530777	0	21.8058498641621	0	72.13	4.92331104881767	10.1143182687656	0	5.68738627468356	10.7998231594083	12.2321426805961	33.9385840010853	12.1327341369232	12.1327341369232	52.4562493978027	12.2178734430467	2.29354337259595	5.38779105778114	10.3164043167035	19.7809494779444	4.00657667178629	0	20.674867533426	0	3.03986756976271	0	0.095238095238095	28	2	6	0	0	0	3	1	4	4	2	7	4	0	0	0	4	5.5315	118.0578	4.70796556400526
CHEMBL4066359	CCn1cc(-c2cc(-c3ccc(OC)cc3)c3c(cnc4ccccc43)n2)c2ccccc21	5.39401663570706	0.842477850899568	5.39401663570706	0.842477850899568	0.280624013342937	429.523	406.339	429.184112356	160	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.818181818181818	1.57575757575758	2.36363636363636	16.4652762528785	9.95942959027381	2.16141903466043	-2.12505052442564	2.3800238839864	-1.92878680733531	6.12516283786882	0.414623814400067	1.69743409670214	1630.94407050151	22.3632320728199	18.6172498959947	18.6172498959947	16.2626827907226	11.1773002351978	11.1773002351978	8.16508532889862	8.16508532889862	6.35299638458019	6.35299638458019	4.71833427112524	4.71833427112524	-4.18	86125611.5581612	19.5011858515584	7.74828079937665	3.14283076557682	191.65738456903	9.3039626015914	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	0	48.5309365476929	48.3824755253927	39.9804248302333	30.0339705429716	4.73686295380005	32.7087747962432	0	14.5350566896858	0	13.4684936056032	7.10979754127753	91.2564590332271	0	28.1337943032234	4.73686295380005	0	5.74951183328391	0	21.6448542309633	6.54475640591258	0	6.92373719969062	91.2564590332271	0	55.0930572661826	0	39.94	0	0	0	0	0	56.484400573298	10.9029249320811	7.10979754127753	24.3959447769979	78.3513511037112	14.7048199956945	7.67401653593243	0	9.81501637345072	3.4353984187543	7.44209336003303	0.842477850899568	27.2449334540407	4.10943056080457	3.07788333019779	1.69208344922027	0.103448275862069	33	0	4	0	0	0	3	3	6	4	0	4	4	0	0	0	6	7.1002	135.638	5.21105427297625
CHEMBL4071947	CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCC(=O)O	12.6526028501331	-1.07442741810882	12.6526028501331	0.29906710600907	0.445001842963474	466.622	428.318	466.283157696	184	0	0.322481553763274	-0.47993031762113	0.47993031762113	0.322481553763274	1	1.64705882352941	2.14705882352941	16.3668116955837	9.70633595207312	2.33150386756971	-2.3230904347865	2.40044296983601	-2.30340115056536	5.94425048786224	-0.135335260723515	2.51348190830448	1079.55621503664	25.5182970901287	21.287529400495	21.287529400495	16.0890316904136	12.1644088644672	12.1644088644672	8.78405602068489	8.78405602068489	7.00838434591061	7.00838434591061	4.41587850992919	4.41587850992919	-3.04	23568084.7882758	27.2063968571478	11.3941713851217	5.71141151720542	202.937186572256	20.0969430414791	17.8397352117447	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	51.668551573397	68.3538495030995	23.7200419386194	0	19.8021291578251	11.8764850173034	0	9.88388825179769	0	84.7865073761408	6.54475640591258	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	38.8024466716724	16.7542840593812	18.7646058374019	93.0442436358655	30.4623118454595	0	0	0	91.56	24.0222922341996	14.6956017629844	0	5.41499046939678	25.0803276466131	35.09544921264	0	0	50.5916261550902	43.1378657780221	5.10652739484071	1.87065475930195	0	23.5344160456049	21.8938079943847	3.30498349087266	4.73708968026299	8.14876097217277	4.84657661293523	12.3303771111315	0	0.5	34	3	6	0	0	0	1	1	2	4	3	6	10	0	0	0	2	4.63952	135.0258	5.20065945054642
CHEMBL4081057	CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCC(=O)OC	12.8240881109041	-0.96268617151624	12.8240881109041	0.16751992175501	0.380633762985315	480.649	440.329	480.29880776	190	0	0.324641754883996	-0.467697998525435	0.467697998525435	0.324641754883996	1.02857142857143	1.68571428571429	2.2	16.5240205803794	9.70633590339103	2.33176808746314	-2.32309287871098	2.40050320367465	-2.31090084250016	5.94585885563606	-0.138884122809607	2.48808526862518	1095.61554461073	26.2254038713152	22.2485640954589	22.2485640954589	16.6270364928744	12.553174502413	12.553174502413	8.96645009062161	8.96645009062161	7.22916708868584	7.22916708868584	4.48460321465014	4.48460321465014	-3.04	41113946.2401785	28.1990364313319	12.0816491919524	6.15327088742751	209.621440163964	19.7272786004384	17.8397352117447	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	0	0	51.668551573397	68.3538495030995	23.7200419386194	7.10979754127753	19.4324647167844	11.8764850173034	0	9.88388825179769	0	84.7865073761408	13.6545539471901	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	40.8057168181092	21.4911470131812	18.7646058374019	93.0442436358655	30.4623118454595	0	0	0	80.56	11.5703560989355	14.6956017629844	0	17.8669266046609	25.0803276466131	29.531997720943	12.6732490329745	0	50.5916261550902	47.8747287318221	0	6.55231023325187	0	24.2961790841537	13.18179982766	3.48383327743562	5.44383494434084	8.25846480549673	4.94158926843451	12.7122060591573	1.29644916673612	0.517241379310345	35	2	6	0	0	0	1	1	2	5	2	6	10	0	0	0	2	4.72792	139.406	4.7582045687048
CHEMBL4093248	CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCCCN(C)C	13.0425603331263	-0.936301622905129	13.0425603331263	0.010092308510834	0.302916887707553	493.736	446.36	493.366827744	198	0	0.267414710635948	-0.377625461330555	0.377625461330555	0.267414710635948	1.02777777777778	1.69444444444444	2.22222222222222	16.2823625937658	9.70633449728035	2.33097832148802	-2.32310371670345	2.40058405165197	-2.28431872117398	5.92725241624243	0.09287817744532	2.41219229824673	1063.22028541163	26.9325106525018	23.7934946724042	23.7934946724042	17.0890316904136	13.5937794879088	13.5937794879088	10.1203700980418	10.1203700980418	7.67587444691439	7.67587444691439	4.85719117318157	4.85719117318157	-2.55	62151160.1426867	29.6788502088595	13.1257282585692	6.80731648031113	218.83609073341	19.8903253774889	11.2949788058321	0	0	5.90717972935151	0	4.79453718407182	0	0	0	51.668551573397	95.4147714972925	30.264798344532	0	9.90106457891253	5.90717972935151	0	14.7837979826482	0	91.2073289990668	27.1848567771795	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	53.2666240909972	11.9597468753094	18.7646058374019	99.4650652587914	30.4623118454595	0	0	0	57.5	5.60105081098369	9.90106457891253	0	11.3221701987483	19.3863996517646	49.1728086588456	11.126902983394	0	27.9428183647356	84.7819272645815	0	2.06916193995198	0	15.1700280183809	13.6675384532803	4.06862628385666	6.29169910254723	8.57497591223511	6.16757422103522	14.9022017502262	4.08819431848633	0.580645161290323	36	2	5	0	0	0	1	1	2	4	2	5	12	0	0	0	2	5.50662000000001	150.561	4.82217502813532
CHEMBL4076143	CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCCN(C)C	12.9744622605639	-0.936220273984842	12.9744622605639	0.025746125593223	0.440132873061389	479.709	434.349	479.35117768	192	0	0.26745895411223	-0.377625461330555	0.377625461330555	0.26745895411223	1.02857142857143	1.68571428571429	2.2	16.2823618066061	9.70633572270282	2.3309737375013	-2.3231069445461	2.40049624238585	-2.32021304464966	5.92741533484243	0.092856003683073	2.46033046905594	1047.28440158256	26.2254038713152	23.0863878912177	23.0863878912177	16.5890316904136	13.0937794879088	13.0937794879088	9.76681670744851	9.76681670744851	7.45278726748433	7.45278726748433	4.65302661519968	4.65302661519968	-2.55	37996817.132896	28.6855879980606	12.4224621150399	6.56667321688983	212.471148619013	19.8903253774889	11.2949788058321	0	0	5.90717972935151	0	4.79453718407182	0	0	0	51.668551573397	82.4491934684539	36.8095547504446	0	9.90106457891253	5.90717972935151	0	14.7837979826482	0	84.7865073761408	27.1848567771795	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	53.2666240909972	11.9597468753094	18.7646058374019	93.0442436358655	30.4623118454595	0	0	0	57.5	5.60105081098369	9.90106457891253	0	11.3221701987483	25.0803276466131	37.0580590410712	11.126902983394	0	27.9428183647356	84.7819272645815	0	2.05895785831933	0	15.035147969184	13.6169655858887	4.04503074774062	6.26808093244423	8.55303514557032	5.2290624626609	14.6887839276827	4.00493537050928	0.566666666666667	35	2	5	0	0	0	1	1	2	4	2	5	11	0	0	0	2	5.11652000000001	145.944	4.99697052944638
CHEMBL4101394	CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)N[C@@H](C)CO	12.8696861834664	-0.949137955763435	12.8696861834664	0.0955161100406	0.434501131350469	466.666	424.33	466.319543204	186	0	0.267699309588484	-0.394253993007231	0.394253993007231	0.267699309588484	1.05882352941176	1.70588235294118	2.20588235294118	16.2825070610017	9.70632475945495	2.33222470616777	-2.32313639358698	2.40066335439875	-2.35610127314657	5.92962398772035	0.091124016208527	2.5251624805664	1033.37564102359	25.5182970901287	21.9566313792208	21.9566313792208	16.1270364928744	12.6200726005639	12.6200726005639	9.26472341029133	9.26472341029133	7.25956840922589	7.25956840922589	4.51280470071019	4.51280470071019	-2.55	24806751.191928	27.6927344664424	11.7296610263591	5.7385741438116	205.140606586609	20.0969430414791	11.2949788058321	0	0	5.90717972935151	0	4.79453718407182	0	0	0	51.668551573397	75.2775867027901	29.7618827677674	6.60688196451292	15.0075919737532	5.90717972935151	0	9.88388825179769	0	97.7520854049794	6.60688196451292	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	38.9371077714688	11.9597468753094	18.7646058374019	99.9679808355561	30.4623118454595	0	0	0	74.49	5.60105081098369	15.0075919737532	0	23.9708929924092	25.0803276466131	29.531997720943	5.563451491697	6.92373719969062	31.4046783153248	62.3248136177874	0	1.98399187192477	0	12.8696861834664	22.7325720214416	3.7504207265468	6.08540120165151	8.09147631648228	5.07665008231935	14.7431349295006	0	0.551724137931034	34	3	5	0	0	0	1	1	2	4	3	5	10	0	0	0	2	4.93572	139.0708	5.21824462534753
CHEMBL4063320	CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)N[C@H](C(=O)O)C(C)C	13.1674639612442	-1.03739038107178	13.1674639612442	0.230030727898306	0.341437648928589	508.703	464.351	508.330107888	202	0	0.325976158248969	-0.479709702677421	0.479709702677421	0.325976158248969	1	1.62162162162162	2.08108108108108	16.3684704642565	9.70631087830067	2.33953720032211	-2.32317204481857	2.40114465589087	-2.44370667968696	5.95390323210777	-0.139891890146116	2.53444442680448	1157.60116808487	27.9658908473214	23.7351231576877	23.7351231576877	17.4103988954595	13.5226862241829	13.5226862241829	10.2410271586416	10.2410271586416	7.82752854273828	7.82752854273828	4.89816190686408	4.89816190686408	-3.04	83322022.417699	30.1855601694516	12.4698853206796	6.45489980552475	222.032012915446	20.0969430414791	17.3368196349801	0	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	65.5160259727783	74.2717555492609	23.7200419386194	0	19.8021291578251	11.8764850173034	0	9.88388825179769	5.91790604616139	104.67582260467	0	58.410045807096	0	11.8408686377113	5.31678860400633	0	0	0	38.2995310949078	16.7542840593812	24.6825118835633	106.891718035247	30.4623118454595	0	0	0	91.56	17.6121969280835	19.8021291578251	0	17.2400762449097	25.0803276466131	35.09544921264	0	13.8474743993812	50.5916261550902	43.1378657780221	0	1.89583994448713	0	24.8219623419012	22.8044410441732	3.28902404628231	4.58132699455855	7.24731199235043	4.84999839400241	16.3434285755781	0	0.548387096774194	37	3	6	0	0	0	1	1	2	4	3	6	11	0	0	0	2	5.66412000000001	148.7848	5.42596873227228
CHEMBL4082437	CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)OCCO	12.5481584056887	-0.95257212232947	12.5481584056887	0.01126992175501	0.393367487221955	453.623	414.311	453.287908728	180	0	0.354535666188881	-0.45857714403107	0.45857714403107	0.354535666188881	1.03030303030303	1.6969696969697	2.21212121212121	16.5400717642673	9.70641681042057	2.33316650729431	-2.32300744501648	2.40126524823836	-2.25641176950986	5.87901050975826	0.042140489583281	2.51856773080403	1000.63520854014	24.6480536021256	20.9946361816816	20.9946361816816	15.733189642757	12.0885981861423	12.0885981861423	8.56716593048091	8.56716593048091	6.90915528456488	6.90915528456488	4.36191258577033	4.36191258577033	-2.55	16997323.2783247	26.7003279488223	11.5393691129289	5.68990625647035	198.339347518112	19.5170173912728	17.9018607703451	0	0	0	5.96930528795185	0	4.79453718407182	0	0	51.668551573397	68.3538495030995	23.7200419386194	6.60688196451292	19.7444549275533	5.96930528795185	0	4.56709964779136	0	84.7865073761408	13.2137639290258	58.410045807096	0	11.8408686377113	0	0	0	0	39.5642744654341	16.6966098291094	18.7646058374019	93.0442436358655	30.4623118454595	0	0	0	71.69	11.5703560989355	9.90106457891253	0	18.6287543984226	25.0803276466131	29.531997720943	5.563451491697	0	43.6678889553995	44.7448143737064	9.84339034864076	7.09573770266356	0	12.5481584056887	19.5120768168034	3.54228759468273	5.81485390822085	8.27141333323963	4.99056215872399	12.7249100799772	0	0.535714285714286	33	2	5	0	0	0	1	1	2	5	2	5	10	0	0	0	2	4.97422000000001	132.4251	4.94309514866353
CHEMBL3931135	CCn1ccc2c3c(ccc21)C(c1cc(OC)c(OC)c(OC)c1)=CCCC3	5.58198768937225	0.623768230994061	5.58198768937225	0.623768230994061	0.592183853607935	377.484	350.268	377.199093724	146	0	0.202799033645344	-0.492692014476148	0.492692014476148	0.202799033645344	0.964285714285714	1.71428571428571	2.35714285714286	16.5299503089395	9.91186567431346	2.20223760595614	-2.17302124279258	2.42748318156015	-1.99278626551016	5.92908812230921	0.324014883617716	1.91592927180238	1020.42514696862	19.6729976285079	17.0418374759651	17.0418374759651	13.7105698579069	9.83012696627022	9.83012696627022	7.05027341108387	7.05027341108387	5.65059069813901	5.65059069813901	4.27612006723138	4.27612006723138	-2.88	3491896.81540263	18.4817720438114	7.62512119789853	2.93153565643051	165.883916411679	18.7776885091915	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.1423871752955	72.7151293474754	23.6445249096067	21.3293926238326	14.2105888614001	16.4760294621503	0	4.56709964779136	0	32.7309584743812	21.3293926238326	59.295053495846	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	25.896492271624	12.9655780288386	0	36.4557349206336	42.604699020755	0	16.4760294621503	0	32.62	0	0	0	0	17.2485354998517	31.3706727663876	27.6029324455443	21.3293926238326	12.1327341369232	41.9628017313138	14.2105888614001	18.9681213323826	0	0	1.36073302469136	6.36809767129482	1.98814027636358	10.8632662246998	7.8260476032572	3.17084576001718	4.95474810729348	0.333333333333333	28	0	4	1	0	1	2	1	3	4	0	4	5	0	0	0	4	5.455	113.727	7.07058107428571
CHEMBL4083639	CN(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1	13.5614853166231	-0.007361996693099	13.5614853166231	0.007361996693099	0.629768418689493	409.57	374.29	409.26169398	162	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.966666666666667	1.7	2.46666666666667	16.5458981266525	9.47365146625122	2.61774063264326	-2.59027379120502	2.65731678082145	-2.56635494389202	5.94823872615745	-0.191673749055548	1.37797770038998	837.940280046338	21.0956473593183	18.6023154082802	18.6023154082802	14.34300769844	11.8651294533541	11.8651294533541	10.8457448811942	10.8457448811942	9.69557024120117	9.69557024120117	7.96839691978677	7.96839691978677	-1.84	9106853.7261271	20.084457315413	7.10140322928695	2.85499362244898	179.90334389311	9.63677268465053	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	32.0465756047661	80.2471941052863	30.4887763958449	0	14.3259373219437	17.5638712919869	0	0	34.5016051234391	71.3180137705376	11.9475817135277	30.331835342308	0	0	4.89990973085048	5.68738627468356	0	0	25.0281233877289	14.3259373219437	34.5016051234391	65.2140473827893	30.331835342308	0	0	0	46.61	0	9.58907436814364	0	34.7283383900066	24.1745397614102	44.2123160122396	6.42082162292601	0	42.2794170558357	13.8474743993812	4.73686295380005	5.81882581824397	0	27.3278356373833	0	1.20552705731177	2.3065762274972	10.0424588182175	8.25257596076229	4.77972810111699	1.93313904613366	0.692307692307692	30	0	4	3	1	4	1	0	1	3	0	4	2	3	1	4	5	5.2138	116.842	4.20627944318648
CHEMBL2203744	CN(C(=S)NN=C(c1ccccn1)c1ccccn1)C1CCCCC1	5.54273767531704	0.497315339716134	5.54273767531704	0.497315339716134	0.518808935506632	353.495	330.311	353.167416736	130	0	0.189110084603004	-0.347954348635533	0.347954348635533	0.189110084603004	1.04	1.64	2.16	32.0920475093047	9.94680090824787	2.19737799434932	-2.32009116068008	2.21165340451445	-2.42500783901411	7.79745418521154	0.275982475307308	1.77691144706222	669.609015438054	17.4849168953091	14.4287890011031	15.2452855820308	12.2540201954235	8.68781524884062	9.09606353930448	6.21006104060546	6.59675937167244	4.52113653805314	4.90040707214467	3.06818826456825	3.262903009527	-2.34	720141.954202599	17.4819818731833	8.66735781337832	4.60027481878432	153.740375770606	4.89990973085048	5.7116850027707	5.11243688472476	0	0	0	15.3937484390048	0	5.10140752573972	0	31.3951990057012	49.3249849627451	25.4831999550513	11.3878559896969	0	23.0419953305422	0	20.2936581698553	5.10140752573972	38.145948943778	7.04767198267719	60.1797455436927	0	0	5.42579139711039	0	0	12.2178734430467	38.7815014720655	0	0	43.491964104327	53.8932970797355	0	0	0	53.41	0	0	0	0	16.8659627166434	11.3878559896969	32.1041081146301	12.3936871432262	43.4458743934469	25.395065695595	12.2178734430467	0	5.54273767531704	10.9322877194955	5.17425666099773	5.24510618753674	0	11.9790937402108	9.74948664833936	0	2.04369803476946	0.368421052631579	25	1	5	1	0	1	0	2	2	4	1	6	4	1	0	1	3	3.368	104.4827	6.92081875395238
CHEMBL514879	CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	12.0776386878213	-0.986549198957208	12.0776386878213	0.023165942302848	0.251193184876756	430.334	412.19	430.119674156	164	0	0.321273723071681	-0.568869852201244	0.568869852201244	0.321273723071681	1.1	1.66666666666667	2.16666666666667	16.7219566029427	10.2184343603559	2.31943807522143	-2.1710562303623	2.39061741945182	-2.37308241764721	5.60857421934605	-0.710549148035901	2.40067406774071	874.411114725404	22.4219207729514	15.8513866155256	15.8513866155256	14.1499734631394	8.372334104732	8.372334104732	6.14214684611909	6.14214684611909	3.97071902483947	3.97071902483947	2.47932817681876	2.47932817681876	-4.02	3553022.51249292	22.2710208313986	9.45381549154544	5.06940190722147	167.485501968303	15.5210334443953	12.1082078976096	0	22.0541399060563	0	11.3747725493671	29.9038137050044	0	5.00891252395453	5.00891252395453	0	12.841643245852	6.06636706846161	47.0329685128002	34.5676907393342	11.3747725493671	0	10.0178250479091	10.5551162394885	18.883484075	27.2469823357799	42.775876724009	0	11.4990236665678	9.67517716747327	11.3747725493671	11.4990236665678	0	68.1991617846979	0	30.6431425870857	12.841643245852	22.6878503764118	0	0	0	208.31	38.7622591427182	35.7496699819264	0	23.0910024498104	24.9743773827752	10.0178250479091	14.0953439653544	0	0	10.5551162394885	9.67517716747327	0	0	30.0040037219616	63.5753916705034	-1.74838660452703	-1.32957994771983	0.726235537286084	1.16044691859141	-0.023755331213671	2.63564403511803	0.538461538461538	30	1	17	0	1	1	1	0	1	11	1	17	9	0	1	1	2	0.8639	93.6184	5.48148606012211
CHEMBL4086671	CN(C)C(=O)c1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccccc12	12.4751345306961	-0.57317019973152	12.4751345306961	0.020745295561729	0.415790562331232	363.417	342.249	363.158291532	138	0	0.266863337968828	-0.344702462107837	0.344702462107837	0.266863337968828	1.11111111111111	1.81481481481482	2.48148148148148	16.466803380488	10.1158931774488	2.15829230793829	-2.08233950239475	2.23198407695241	-2.20876589214802	6.06373778347008	-0.123631336721727	1.87550335948081	1001.18866867769	19.3885405781318	15.2160971097	15.2160971097	12.9904023006419	8.49955213242431	8.49955213242431	6.43837391615279	6.43837391615279	4.29516468632532	4.29516468632532	2.92894842643143	2.92894842643143	-3.38	1517642.96956338	18.4122491759402	7.88437550278727	4.06855333405192	156.835297839071	9.46700937864183	0	0	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	42.4645694792313	23.2692901586895	43.815888981795	5.563451491697	14.7963273929209	28.793304497618	0	14.947105976763	0	6.54475640591258	14.0953439653544	77.4941547012308	0	0	5.4800965981212	0	0	0	40.5839658274765	11.3392935899844	0	21.4848916591628	60.8038002261398	0	16.9789450389149	0	74.57	5.90717972935151	9.58907436814364	0	5.90717972935151	12.1082078976096	22.029827915475	6.07602010683388	30.5513704011599	54.727780119306	4.56709964779136	5.20725302477729	2.06559441213482	0	25.09498092134	9.43817785858953	5.1694258565565	-0.593915495293249	15.5974899777834	4.77206655427705	0.627323711892164	3.49552286938651	0.142857142857143	27	2	6	0	0	0	2	1	3	4	2	6	5	0	0	0	3	2.91	104.4627	5.72353819582676
CHEMBL4104572	CN(C)C(=O)c1cn(S(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc12	13.2001610887442	-3.9541075234106	13.2001610887442	0.033208170613925	0.378274851028473	413.455	394.303	413.104541708	150	0	0.267674804653365	-0.344701900912203	0.344701900912203	0.267674804653365	1.06896551724138	1.72413793103448	2.3448275862069	32.233325476842	10.1447830521855	2.23675932971977	-2.0858285639433	2.26576678724238	-2.21162014321292	7.89726416430206	-0.12363305257112	2.06163970786508	1208.64745797366	21.1814337969452	15.7337351999051	16.5502317808328	13.7512559889038	8.54980264021451	9.98986596901516	6.43878862231718	8.25371851927748	4.28885805864885	5.97674801927905	2.83375387839769	4.20323685285157	-3.43	3226354.46256672	20.3080165553465	7.89885738261335	3.91107295533427	167.231131617089	4.89990973085048	0	0	0	21.8376506121106	0	14.7963273929209	17.8702994906873	0	0	30.331835342308	29.8385728039157	31.7544318582661	15.975635684831	23.2141243772499	38.8165956510255	0	14.3524122372088	0	4.89548347551778	14.0953439653544	71.9307032095338	0	0	5.4800965981212	0	0	0	48.4070690722512	14.8178283374794	0	15.9214401674658	65.6992837016576	0	16.9789450389149	0	108.71	15.9304708827591	18.0068713524726	0	10.8026632048693	22.029827915475	10.048426015071	46.9183382812651	38.3608122392008	0	0	5.20725302477729	27.5006388118455	0	24.9637165127988	9.0372739329697	2.74904433203312	-0.989451117721232	12.6897277895747	3.87965820204727	0	-0.747275130214568	0.1	29	2	8	0	0	0	2	1	3	6	2	9	5	0	0	0	3	2.0987	107.9445	5.50863830616573
CHEMBL3415204	CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1cnc2ccccc2c1	13.1728982426304	-0.195590513983372	13.1728982426304	0.079967876039305	0.491736724423092	437.681	414.497	437.072396356	144	0	0.168691380203796	-0.363648176665292	0.363648176665292	0.168691380203796	1.03703703703704	1.59259259259259	2.14814814814815	32.1832263441047	10.0082277382677	2.2277672338801	-2.1958325551733	2.2331758372235	-2.25293707471138	8.2323556299933	0.094405527793715	2.18595513346357	814.56949922735	19.9743270157587	15.8385476855197	19.1045340092306	12.7906014556327	8.36439204884282	11.1520857490775	6.42054606684115	9.72819307937099	3.79207074384069	7.59174334930806	2.24293578835921	4.54275435698188	-1.22	814710.446811943	22.0731529052312	10.3586116825319	6.41269468261388	179.627106761736	9.79981946170096	8.64106817111794	5.78324494636494	0	0	0	9.77851570501903	0	0	0	66.1586179902605	12.1327341369232	62.7608204681386	5.51670071761626	4.79453718407182	73.2867548344396	0	14.7837979826482	5.91790604616139	0	39.6963951442023	42.0921304056181	0	0	0	0	0	47.9595167848756	68.9045062443334	0	5.91790604616139	10.3579886757688	36.5286789139211	0	10.9029249320811	0	36.44	0	4.79453718407182	0	11.7011509925263	17.0691587051906	19.543993103199	23.5237698987822	6.19684357161308	68.3223427347178	4.98397852094721	24.4357468860934	1.53633811574829	13.7795525159865	21.3732481418493	0.967621147224322	1.51700367543712	1.11793965734442	9.72529501536356	1.6681887755102	0	7.6481462888696	0.368421052631579	27	0	4	0	0	0	1	1	2	6	0	8	6	0	0	0	2	4.1931	127.0495	6.36552272983927
CHEMBL1770268	CN(C)C(=S)SCC1=CCOC1=O	10.9959476568405	-0.213836923658352	10.9959476568405	0.213836923658352	0.50931071173341	217.315	206.227	217.023120592	72	0	0.334486680254338	-0.458055989551453	0.458055989551453	0.334486680254338	1.76923076923077	2.46153846153846	2.92307692307692	32.1811249888357	10.3164307498992	2.16552602276648	-2.11418829662973	2.15522185591439	-2.16774306109188	8.22553394415706	-0.135326080779385	2.34428637620805	260.869641452662	9.84493498269124	7.57177058891813	9.20476375077358	6.10906090528062	3.8123576545192	5.20620450463655	2.77683411035036	4.38599941787676	1.52264391265931	3.30878642292562	0.780416569609042	1.73007181956606	-0.55	951.853379283826	10.5303212851406	4.62068393677072	3.00383700178465	87.1152029152165	9.63677268465053	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	6.07602010683388	25.4213021021704	0	9.53140013787187	34.2695977659486	0	4.89990973085048	0	0	26.4550795366141	11.6491246369032	0	0	0	0	0	23.9797583924378	41.6448286409754	9.53140013787187	0	0	11.6491246369032	0	0	0	29.54	0	4.79453718407182	0	5.96930528795185	17.932840101329	4.32053408555897	11.7618849493911	6.07602010683388	18.9952536962049	0	16.9547363968467	5.53482662509448	6.5345455404384	12.8440079365079	0	0.716851851851852	0.393153817082389	0	1.79921296296296	0.406203231292517	3.77119803476946	0.5	13	0	3	0	1	1	0	0	0	4	0	5	2	0	0	0	1	1.0493	57.785	3.83395491214877
CHEMBL4166566	CN(C)C/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.7313577609393	-0.207926332442476	12.7313577609393	0.053088701989316	0.520867016254021	473.577	442.329	473.242689852	182	0	0.247689198033753	-0.485667738542631	0.485667738542631	0.247689198033753	1.28571428571429	2.17142857142857	3	16.5455673886619	10.0108200607429	2.23653956738815	-2.30779781240029	2.38731223437228	-2.25275331114176	6.03448055736338	-0.111488747803443	1.53930515247901	1236.71387041136	24.2000953660034	20.2368494135935	20.2368494135935	17.0805200359184	12.0913660510587	12.0913660510587	9.20400871156998	9.20400871156998	6.26075290532005	6.26075290532005	4.56454698153606	4.56454698153606	-3.49	144084022.914602	23.2611656395789	10.414199418946	5.28358510544984	205.110582050175	24.5903339733074	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	44.6331728398266	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	25.3664312565263	50.6153190410622	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	67.2776335960501	15.9522217607979	0	18.405094737549	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	31.1954184429059	42.5280089846067	11.2508377663806	12.4033401815984	37.204007939962	44.4501236505977	9.4737259076001	11.7382278352272	0	26.1820867051678	3.88292330666835	3.85093182139889	1.21115000976924	12.2768740770847	7.84331504470768	2.76157910910186	3.91957875754093	0.37037037037037	35	1	8	0	2	2	2	1	3	7	1	8	7	0	1	1	5	3.9381	137.4827	5.37986394502624
CHEMBL4168254	CN(C)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.6859032154847	-0.209592999109143	12.6859032154847	0.051711291520996	0.541463293964044	459.55	430.318	459.227039788	176	0	0.247689198033753	-0.485667738542631	0.485667738542631	0.247689198033753	1.29411764705882	2.17647058823529	3	16.5455654158741	10.1326416951526	2.24637768667151	-2.21409778725843	2.39228923461181	-2.18598323573175	6.03499489711923	-0.111488574573297	1.52570183972834	1220.28168877011	23.4929885848168	19.529742632407	19.529742632407	16.5805200359184	11.5913660510587	11.5913660510587	8.8504553209767	8.8504553209767	6.03766572588998	6.03766572588998	4.36918055750842	4.36918055750842	-3.49	93333345.030869	22.3095447462051	9.78538216268574	4.73415182938055	198.745639935778	24.5903339733074	23.9986610736318	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	38.2123512169006	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	18.9456096336003	50.6153190410622	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	67.2776335960501	15.9522217607979	0	11.984273114623	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	31.1954184429059	41.7945736363643	5.563451491697	12.4033401815984	43.2703750084236	38.3837565821361	9.4737259076001	11.7063935157006	0	26.0377269726384	3.86594799802637	3.82409296085467	1.20075906326718	12.1910797176742	6.68941597926977	2.7361161461389	3.91513431309649	0.346153846153846	34	1	8	0	2	2	2	1	3	7	1	8	7	0	1	1	5	3.548	132.8657	5.9100948885606
CHEMBL1173655	CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.5524482057452	-0.509476623281187	13.5524482057452	0.004357248108982	0.457293353412371	485.947	460.747	485.16299556	178	0	0.247689198031108	-0.485667738550483	0.485667738550483	0.247689198031108	1.32352941176471	2.17647058823529	2.91176470588235	35.4956924493795	10.143621019834	2.20467138392301	-2.17465635188067	2.34663142562543	-2.17915206022295	6.30585385374208	-0.11148896599078	1.68026077900266	1214.67784504622	24.0787750224437	18.8468941513627	19.6028230973812	16.3850504885587	10.7630193744808	11.1409838474901	8.0989929898975	8.50619311663811	5.09820890484783	5.3878553665124	3.41966597285048	3.60020860307922	-3.27	52867959.2986757	23.8736980278592	10.771676263257	5.99002731626076	201.280417003727	25.0072128464632	29.8158819146777	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	17.6769599970664	38.3608122392008	36.1815756932824	29.440484235067	18.6586781393467	45.6036798788672	0	14.8678667727449	0	12.5247880106743	44.4874415083054	59.6510497855276	0	5.74951183328391	15.3704401618127	21.583050374877	5.74951183328391	11.6009398902325	60.7328771901375	9.53140013787187	5.8172208410459	6.42082162292601	48.8111956307404	5.02263331374133	10.9029249320811	0	88.61	5.8172208410459	9.18495223174664	0	17.0337794308411	53.6035924275055	6.42082162292601	24.5360743185216	24.2751213122187	18.9952536962049	20.6015342499071	21.0746657978326	25.1011912283746	5.91226687552657	23.2043174510266	6.67318082458872	1.65435150089559	0.170436911589961	7.82331586237237	5.31823357118527	1.74582932863198	3.84132089025278	0.291666666666667	34	2	8	0	1	1	2	1	3	7	2	10	8	0	1	1	4	4.3899	130.4064	5.39476047867738
CHEMBL4159287	CN(C)CC(=O)Nc1ccc(C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1	13.2917837112016	-0.397817958973712	13.2917837112016	0.047472095908104	0.54702877217095	492.616	456.328	492.262422252	192	0	0.337918613475861	-0.507956032043722	0.507956032043722	0.337918613475861	1.11111111111111	1.86111111111111	2.58333333333333	16.544282595677	9.54014283852102	2.58259034500488	-2.52586477303291	2.61232032827431	-2.50822014035781	5.93602365967898	-0.116307897677292	1.38441041273537	1146.85357247784	25.6121552172633	21.2372295752863	21.2372295752863	17.151722793734	12.9096151547834	12.9096151547834	11.3280836281355	11.3280836281355	8.73433672420562	8.73433672420562	7.08652487242194	7.08652487242194	-2.9	123315743.074765	24.7793687927289	9.52255728574014	4.50339885660584	212.009772597513	25.1666160783383	11.8534782210322	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	12.9901042681522	105.560369566471	17.0202827902417	18.2121742853579	24.5389921116251	17.5638712919869	0	4.89990973085048	17.2508025617196	57.1536841359787	25.9568889752733	59.1549239543223	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	0	59.8374826845988	15.9522217607979	17.2508025617196	60.0098213967189	42.4645694792313	0	0	0	99.1	12.0732716757002	19.8021291578251	0	35.6383108718545	29.5074714816293	36.810189475098	0	35.2317450731585	26.2280781022776	12.240525803697	4.73686295380005	6.22273225842219	0	27.1060650253029	23.79124001852	3.05779851712518	0.500053355470373	12.3272922351267	3.48777373131136	2.43335622840539	3.65702196364927	0.517241379310345	36	3	7	3	0	3	2	0	2	6	3	7	5	2	0	2	5	3.9448	136.9428	4.6298571529489
CHEMBL2315082	CN(C)CCCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCCCN(C)C)cc3)C2=O)cc1	12.9567864600465	0.150404960417517	12.9567864600465	0.150404960417517	0.241511770855218	490.688	448.352	490.319543204	194	0	0.184551498336312	-0.493600206925641	0.493600206925641	0.184551498336312	0.638888888888889	1.02777777777778	1.38888888888889	16.479256983809	10.0643259935126	2.22442188891784	-2.0967047426389	2.29852928806839	-2.13279044276509	6.15123369306401	-0.111038559371912	1.47497177375364	923.621087470092	25.7525016088107	22.4637425661532	22.4637425661532	17.4018872409643	13.1155743485766	13.1155743485766	10.0240361209354	10.0240361209354	6.22576010941202	6.22576010941202	4.14121095937124	4.14121095937124	-2.89	105277259.10563	27.6935182440409	14.6167252406377	9.63310855307817	216.945640180663	19.2735453693011	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	127.349541950998	11.1462090601385	13.2137639290258	14.2682630916719	17.9352851600327	0	9.79981946170096	0	38.5249297375561	54.4939646715597	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	70.0770290796256	4.79453718407182	0	49.6518327209501	59.6771456078314	0	12.1520402136678	0	42.01	0	4.79453718407182	0	5.78324494636494	0	98.6003421885074	0	0	60.6829767613606	37.9905073924097	9.4737259076001	11.6815895646091	0	17.3342219508466	0	3.81096768956413	1.90286129400499	16.0427524679135	9.92653971139561	3.61580362479874	8.351930363534	0.451612903225806	36	0	5	1	0	1	2	0	2	5	0	5	14	1	0	1	3	5.95770000000001	149.645	5.53760200210104
CHEMBL1927615	CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(C)c23)C1=O	12.9763430650038	-0.249991496598639	12.9763430650038	0.225616969009826	0.677371073475269	337.383	318.231	337.153874848	128	0	0.260968901911928	-0.309331983274106	0.309331983274106	0.260968901911928	1.12	1.88	2.64	16.1774752352211	9.92609069275009	2.33243749809983	-2.27324725639953	2.34095419646132	-2.41164817713356	6.28265639028243	0.060562835443512	1.88160525012013	1021.14646506644	17.7148139917648	14.4832859787457	14.4832859787457	11.9860710029924	8.24813900504325	8.24813900504325	6.65181552712664	6.65181552712664	4.66098789775681	4.66098789775681	3.50941229655183	3.50941229655183	-2.8	663242.369924254	15.7117157974301	5.62945647646814	2.30723775108938	144.346484491417	4.89990973085048	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	39.1936561311162	29.9283283092164	11.0801522093133	9.58907436814364	33.6202093228651	0	24.793689300802	7.04767198267719	6.42082162292601	27.1848567771795	35.3923712572404	0	0	0	0	0	0	63.7929055366846	7.04767198267719	0	27.1367989744636	24.2654682738464	0	21.8058498641621	0	71.33	0	9.58907436814364	0	11.814359458703	28.5745843213876	23.8685029609196	4.89990973085048	16.8145370720684	38.1756598158053	10.3120669039559	0	1.67721852166793	0	29.2667757971212	9.74759155862376	2.60042074571386	-0.475608465608465	7.29855331947594	0.739262487402368	1.22370346923332	5.75541589970342	0.333333333333333	25	0	7	0	1	1	2	1	3	6	0	7	4	0	0	0	4	1.6692	94.5530000000001	5.49349496759513
CHEMBL1927619	CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCCN(C)C)c23)C1=O	13.2178235580657	-0.243968610337207	13.2178235580657	0.219594082748394	0.531531579495292	408.506	380.282	408.227374136	158	0	0.26096890192614	-0.309331983274106	0.309331983274106	0.26096890192614	0.9	1.56666666666667	2.26666666666667	16.1774936605592	9.92548195631856	2.33437510135374	-2.27407652712548	2.34513205080932	-2.41171003261845	6.28281723320411	0.060561148230457	1.76649639020133	1117.70661135756	21.4134846045141	18.0518199178053	18.0518199178053	14.3799178531097	10.3278081325769	10.3278081325769	8.40818008224925	8.40818008224925	5.54454257751042	5.54454257751042	4.12071429420475	4.12071429420475	-2.84	6823432.77859772	20.4334909835431	8.11990871155094	3.56759696768055	175.566086619207	9.79981946170096	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	66.2545781253092	29.4254127324517	11.0801522093133	9.58907436814364	33.6202093228651	0	29.6935990316525	0	19.3863996517646	47.8249571484465	35.3923712572404	0	0	0	0	0	0	89.332915638802	6.54475640591258	0	33.5576205973897	24.2654682738464	0	21.8058498641621	0	74.57	0	9.58907436814364	0	11.814359458703	23.1883601069228	48.7650616101356	4.89990973085048	6.06636706846161	55.9715018020893	15.2119766348064	0	1.88902407722348	0	31.9106309082997	10.2499851611265	2.69374688789913	-0.4635626930856	7.44283415217939	1.67261978279149	2.89163908372356	8.04641597317574	0.454545454545454	30	0	8	0	1	1	2	1	3	7	0	8	8	0	0	0	4	2.0839	116.743	5.92081875395238
CHEMBL1927618	CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCN(C)C)c23)C1=O	13.1847014276709	-0.247965141303435	13.1847014276709	0.223590613714622	0.56801446979296	394.479	368.271	394.211724072	152	0	0.260968901926262	-0.309331983274106	0.309331983274106	0.260968901926262	0.931034482758621	1.6551724137931	2.37931034482759	16.177492216413	9.92560029664644	2.33440626485307	-2.27420641839414	2.34430206651741	-2.41175341398162	6.28281685269621	0.06056160616849	1.81626064851208	1101.43366458182	20.7063778233275	17.3447131366187	17.3447131366187	13.8799178531097	9.82780813257688	9.82780813257688	8.05462669165598	8.05462669165598	5.32831481149358	5.32831481149358	3.87872958999639	3.87872958999639	-2.84	4228579.75678779	19.4752918197881	7.53089109430792	3.38301173452546	169.201144504811	9.79981946170096	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	53.2890000964706	29.4254127324517	17.6249086152258	9.58907436814364	33.6202093228651	0	29.6935990316525	0	12.9655780288386	47.8249571484465	35.3923712572404	0	0	0	0	0	0	89.332915638802	6.54475640591258	0	27.1367989744636	24.2654682738464	0	21.8058498641621	0	74.57	0	9.58907436814364	0	11.814359458703	35.1193407273002	30.4132593668322	4.89990973085048	12.1327341369232	49.9051347336276	15.2119766348064	0	1.85777407722348	0	31.7845511676339	10.1747589811483	2.65729600816452	-0.471555755018056	7.40844064940791	0.734873105416833	2.7145110305331	7.97268406882334	0.428571428571429	29	0	8	0	1	1	2	1	3	7	0	8	7	0	0	0	4	1.6938	112.126	5.48412615628832
CHEMBL1927617	CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCO)c23)C1=O	13.0620567995717	-0.290681190686151	13.0620567995717	0.070526528357344	0.656799729948546	367.409	346.241	367.164439532	140	0	0.260968901926356	-0.394448984517118	0.394448984517118	0.260968901926356	1.11111111111111	1.88888888888889	2.62962962962963	16.2515658605442	9.92565728352294	2.33401848171298	-2.27381007717966	2.34379693105614	-2.41171578898346	6.28279126037761	0.060559436706714	1.86736177485713	1056.35648191573	19.1290275541379	15.3447131366187	15.3447131366187	13.0240758054532	8.93338094157697	8.93338094157697	6.97495756412234	6.97495756412234	4.88110121599362	4.88110121599362	3.67872958999639	3.67872958999639	-2.84	1845519.84051992	17.5676839153134	6.71316520610743	2.77226618918909	155.50566035801	10.0064371256912	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	39.1936561311162	22.8806563265392	24.2317905797387	14.6956017629844	33.6202093228651	0	24.793689300802	0	12.9655780288386	33.7917387416924	35.3923712572404	0	0	0	0	0	0	75.5063148960382	6.54475640591258	0	27.1367989744636	24.2654682738464	0	21.8058498641621	0	91.56	0	14.6956017629844	0	18.4212414232159	41.5401623502262	17.4476813379936	4.89990973085048	16.8145370720684	31.1279878331281	10.3120669039559	0	1.60777407722348	0	29.3982112446018	18.9079887081919	2.30976976309859	-0.556987853783488	7.13329262723608	0.713012487402368	1.39899769216761	3.92127458719506	0.368421052631579	27	1	8	0	1	1	2	1	3	7	1	8	6	0	0	0	4	1.1245	100.6578	4.60240756596188
CHEMBL4291599	CN(C)CCCn1cccc1/C=N/NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.1757094735405	-0.422409959685843	12.1757094735405	0.422409959685843	0.26468261737748	445.527	418.311	445.222623104	170	0	0.339120048183992	-0.456543499470171	0.456543499470171	0.339120048183992	1.21212121212121	2.06060606060606	2.87878787878788	16.4810063793388	10.2593549585626	2.06133696961573	-2.10489316623658	2.28345308801674	-2.23882384413831	5.89900483636553	0.252315997663967	1.27867239066362	1225.09012609155	23.0453948276241	18.6548745367627	18.6548745367627	16.0805200359184	10.6827484325741	10.6827484325741	7.78288395324155	7.78288395324155	4.99207047996303	4.99207047996303	3.37932471335008	3.37932471335008	-4.11	44221227.6782054	22.0971127615005	10.4688495140584	5.98472771019909	191.629875046772	24.5046394573954	17.1462008873355	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	0	75.5918585418859	30.8226733954354	17.2947527888486	9.53140013787187	28.9665028017895	0	24.8607578176466	5.10140752573972	12.9655780288386	25.9568889752733	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	52.3207818836766	6.54475640591258	0	12.1147496177745	72.2228747882719	0	11.0334014352325	0	99.57	6.03111451233807	4.79453718407182	0	0	17.1864099412514	36.2376638648321	0	36.6769124249948	36.6591554170726	49.3742979127471	4.73686295380005	8.05798864710134	0	21.6385408766964	7.71593745258533	4.8280788302956	1.3640858576705	14.3471970167354	8.19497263773264	1.90328280178167	4.1165825460678	0.208333333333333	33	3	9	0	0	0	1	3	4	6	3	9	9	0	0	0	4	4.264	129.9611	5.28819277095881
CHEMBL1927614	CN(C)CCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCN(C)C)C3=O	13.1497254855034	-0.259622427419595	13.1497254855034	0.235247899830782	0.56801446979296	394.479	368.271	394.211724072	152	0	0.261013926044525	-0.309330865313596	0.309330865313596	0.261013926044525	0.931034482758621	1.6551724137931	2.37931034482759	16.1775638801151	9.92650112531116	2.33551113411585	-2.27882578929473	2.34384891797265	-2.4322045777716	6.28289949828737	0.060102597156433	1.82421182628944	1101.43366458182	20.7063778233275	17.3447131366187	17.3447131366187	13.8799178531097	9.82780813257688	9.82780813257688	8.05462669165598	8.05462669165598	5.32831481149358	5.32831481149358	3.87566196706084	3.87566196706084	-2.84	4193434.87097143	19.4752918197881	7.53089109430792	3.38301173452546	169.201144504811	9.79981946170096	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	53.2890000964706	35.9701691383643	11.0801522093133	9.58907436814364	33.6202093228651	0	29.6935990316525	0	12.9655780288386	47.8249571484465	35.3923712572404	0	0	0	0	0	0	89.332915638802	6.54475640591258	0	27.1367989744636	24.2654682738464	0	21.8058498641621	0	74.57	0	9.58907436814364	0	11.814359458703	35.1193407273002	30.4132593668322	4.89990973085048	12.1327341369232	49.9051347336276	15.2119766348064	0	1.88402407722348	0	31.6508113116772	10.2142159479596	2.6639394106408	-0.494870327250377	7.40844064940791	0.935089154799548	2.64631144205573	7.92537166681939	0.428571428571429	29	0	8	0	1	1	2	1	3	7	0	8	7	0	0	0	4	1.6938	112.126	6.14874165128092
CHEMBL1927610	CN(C)CCN1C(=O)c2cccc3c2c(cc2nnn(C)c23)C1=O	12.9082449924414	-0.265645313681028	12.9082449924414	0.241270786092214	0.679100689539359	323.356	306.22	323.138224784	122	0	0.261013926030314	-0.307623450634009	0.307623450634009	0.261013926030314	1.125	1.875	2.625	16.1775453593866	9.92711928816841	2.33360314119477	-2.27807657459523	2.33962034128271	-2.43215949819067	6.28273876494998	0.06010431387565	1.98730783790098	1005.04730038998	17.0077072105783	13.7761791975591	13.7761791975591	11.4860710029924	7.74813900504325	7.74813900504325	6.29826213653336	6.29826213653336	4.44476013173998	4.44476013173998	3.26435996940792	3.26435996940792	-2.8	406779.206244868	14.7709309473397	5.10301800937474	1.94380165289256	137.981542377021	4.89990973085048	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	26.2280781022776	36.4730847151289	11.0801522093133	9.58907436814364	33.6202093228651	0	24.793689300802	7.04767198267719	0	27.1848567771795	35.3923712572404	0	0	0	0	0	0	63.7929055366846	7.04767198267719	0	20.7159773515376	24.2654682738464	0	21.8058498641621	0	71.33	0	9.58907436814364	0	11.814359458703	35.1193407273002	10.9029249320811	4.89990973085048	23.8622090547456	31.1279878331281	10.3120669039559	0	1.67221852166793	0	29.0079260099101	9.7118223454569	2.57061326845553	-0.506916099773242	7.26415981670446	0	0.981325664525069	5.63218380638655	0.294117647058824	24	0	7	0	1	1	2	1	3	6	0	7	3	0	0	0	4	1.2791	89.936	5.80134291304558
CHEMBL1927613	CN(C)CCN1C(=O)c2cccc3c2c(cc2nnn(CCN(C)C)c23)C1=O	13.1166033551085	-0.263618958385823	13.1166033551085	0.23924443079701	0.600415798325094	380.452	356.26	380.196074008	146	0	0.261013926044647	-0.307623450634009	0.307623450634009	0.261013926044647	0.928571428571429	1.60714285714286	2.32142857142857	16.1775624277911	9.92662228412198	2.33554171741176	-2.27893604828218	2.34300857436219	-2.43223294620785	6.28289911515204	0.060103061902283	1.88507510157847	1085.17458589673	19.999271042141	16.6376063554322	16.6376063554322	13.3799178531097	9.32780813257688	9.32780813257688	7.70107330106271	7.70107330106271	5.11208704547674	5.11208704547674	3.63367726285248	3.63367726285248	-2.84	2597949.3886292	18.5199238119835	6.95682643026659	2.94344588383198	162.836202390414	9.79981946170096	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	40.323422067632	35.9701691383643	17.6249086152258	9.58907436814364	33.6202093228651	0	29.6935990316525	0	6.54475640591258	47.8249571484465	35.3923712572404	0	0	0	0	0	0	89.332915638802	6.54475640591258	0	20.7159773515376	24.2654682738464	0	21.8058498641621	0	74.57	0	9.58907436814364	0	11.814359458703	41.6640971332128	17.4476813379936	4.89990973085048	12.1327341369232	49.9051347336276	15.2119766348064	0	1.85277407722348	0	31.5239164520644	10.1389897679815	2.62748853090619	-0.502863389182833	7.37404714663643	0	2.46865617798092	7.85032456972323	0.4	28	0	8	0	1	1	2	1	3	7	0	8	6	0	0	0	4	1.3037	107.509	6.13667713987954
CHEMBL1927612	CN(C)CCN1C(=O)c2cccc3c2c(cc2nnn(CCO)c23)C1=O	12.9939587270093	-0.306335007768539	12.9939587270093	0.071855289644896	0.680291075654313	353.382	334.23	353.148789468	134	0	0.261013926044741	-0.394448984517118	0.394448984517118	0.261013926044741	1.11538461538462	1.88461538461538	2.61538461538462	16.2515656977706	9.9266799531957	2.33516027337501	-2.27858804153999	2.34249995039604	-2.43220904565863	6.28287353575936	0.060100868246719	1.95548477829112	1040.15506418049	18.4219207729514	14.6376063554322	14.6376063554322	12.5240758054532	8.43338094157697	8.43338094157697	6.62140417352907	6.62140417352907	4.66487344997678	4.66487344997678	3.43367726285248	3.43367726285248	-2.84	1133209.95067124	16.6189119883287	6.15196242916779	2.37618945224083	149.140718243613	10.0064371256912	5.51670071761626	0	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	26.2280781022776	29.4254127324517	24.2317905797387	14.6956017629844	33.6202093228651	0	24.793689300802	0	6.54475640591258	33.7917387416924	35.3923712572404	0	0	0	0	0	0	75.5063148960382	6.54475640591258	0	20.7159773515376	24.2654682738464	0	21.8058498641621	0	91.56	0	14.6956017629844	0	18.4212414232159	41.6640971332128	10.9029249320811	4.89990973085048	22.88090414053	25.0616207646665	10.3120669039559	0	1.60277407722348	0	29.137274633126	18.8541135228531	2.27996228584026	-0.588295487948265	7.0988991244646	0	1.14984881983789	3.79875635793621	0.333333333333333	26	1	8	0	1	1	2	1	3	7	1	8	5	0	0	0	4	0.7344	96.0408000000001	5.36754270781528
CHEMBL428676	CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O	12.6094094860166	-0.265879629629629	12.6094094860166	0.231739417989418	0.68579221773046	283.331	266.195	283.132076784	108	0	0.261008349887916	-0.398690810882565	0.398690810882565	0.261008349887916	1.0952380952381	1.80952380952381	2.52380952380952	16.1775117811131	9.93240907728531	2.32143336882209	-2.27905098763395	2.3130434444557	-2.43223556680034	6.25430533643808	0.06009807829998	2.15424814093442	752.515653796998	15.1458998910125	12.0892389494385	12.0892389494385	9.98607100299237	6.81973721782777	6.81973721782777	5.53736964485151	5.53736964485151	3.72113868088396	3.72113868088396	2.68410964732734	2.68410964732734	-2.4	58973.6286266316	13.5770006598171	4.85684986380388	2.15323855295703	122.47949142159	10.6335772080127	0	0	0	11.814359458703	0	14.4889840989941	0	0	0	12.1327341369232	37.680669385204	29.7265747926705	5.563451491697	9.58907436814364	28.2741941623162	0	9.79981946170096	0	0	32.9185242543417	41.458738325702	0	0	5.73366747716219	5.68738627468356	0	0	48.7990356975835	0	0	20.7159773515376	30.331835342308	0	10.7724484289296	0	66.64	0	9.58907436814364	0	11.814359458703	35.2900262843675	5.3862242144648	4.89990973085048	18.1991012053848	31.1279878331281	0	5.73366747716219	0	0	28.418450648778	1.54098392752163	7.49052057088267	-0.497619047619047	8.8973615835223	0	1.00039564436886	3.81657333921223	0.25	21	2	5	0	1	1	2	0	2	4	1	5	3	0	0	0	3	1.5796	82.2814000000001	5.09420411963213
CHEMBL1927621	CN(C)CCN1C(=O)c2cccc3cc(Nc4ccc([N+](=O)[O-])cc4)cc(c23)C1=O	13.1342821276046	-0.454930056803045	13.1342821276046	0.003722618329817	0.382756641192931	404.426	384.266	404.14845512	152	0	0.269075439510042	-0.355482208166296	0.355482208166296	0.269075439510042	0.966666666666667	1.66666666666667	2.33333333333333	16.6282647701764	9.93013426838336	2.32464768753393	-2.28253749724016	2.33473174566307	-2.43216278672304	6.25555834283777	-0.384429210467711	1.7335867750688	1171.72113156381	21.4134846045141	16.5849999334351	16.5849999334351	14.3462443482985	9.44118445769897	9.44118445769897	7.42169525554002	7.42169525554002	5.06560793808048	5.06560793808048	3.56623200799765	3.56623200799765	-3.78	5793193.42992701	19.5327066915716	7.56581788643232	3.48427094253927	172.399532836749	10.2166983348568	0	0	0	17.5017457333866	0	24.6033023677597	0	0	0	12.1327341369232	49.8134035221272	47.5466952042773	10.4867625405147	14.5123854169613	39.6489667116833	0	9.79981946170096	0	0	32.5016453811859	75.8385248683141	0	0	5.31678860400633	17.0621588240507	0	0	53.7223467464012	0	10.1143182687656	20.7159773515376	54.5973036161545	0	10.7724484289296	0	95.79	4.92331104881767	19.7033926369092	0	17.5017457333866	40.9774125590511	5.3862242144648	17.0326438677737	30.331835342308	31.1279878331281	5.31678860400633	0	0	0	39.6287065302469	15.4671462904734	2.30879183003909	-0.602844819835468	15.0418441861929	0	0.878996641253516	3.77735934162972	0.181818181818182	30	1	8	0	1	1	3	0	3	6	1	8	6	0	0	0	4	3.6492	114.2481	6.38721614328026
CHEMBL43482	CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	12.6649650415722	-0.531268660241874	12.6649650415722	0.15286244436046	0.488885538402345	313.313	298.193	313.10625596	118	0	0.270370669116549	-0.30762345063383	0.30762345063383	0.270370669116549	1.1304347826087	1.82608695652174	2.47826086956522	16.6282763049991	9.93182861378278	2.33468489584422	-2.27552616177446	2.3280017183535	-2.43215684885895	6.25341322672566	-0.384335125946442	2.18818113557371	844.579388963735	16.7232501602021	12.7755988566766	12.7755988566766	10.8967546055153	7.11981725265305	7.11981725265305	5.71934498635039	5.71934498635039	3.89438996976877	3.89438996976877	2.750498763514	2.750498763514	-2.8	147896.08098084	15.10942293645	5.4374063814507	2.44491658201477	131.792576447077	4.89990973085048	0	0	0	17.5017457333866	0	24.6033023677597	0	0	0	12.1327341369232	25.5479352482808	36.1719226549102	10.4867625405147	14.5123854169613	28.2741941623162	0	9.79981946170096	0	0	27.1848567771795	51.5730565944676	0	0	0	5.68738627468356	0	0	53.7223467464012	0	10.1143182687656	20.7159773515376	30.331835342308	0	10.7724484289296	0	83.76	10.8304907781692	19.7033926369092	0	23.7027739016446	22.8806563265392	4.89990973085048	12.1327341369232	18.1991012053848	18.9952536962049	0	0	0	0	38.8404641355318	12.1133322750715	0.466498855715126	-0.839765684051398	7.63006849962207	0	0.764784501763669	3.69128408301388	0.25	23	0	7	0	1	1	2	0	2	5	0	7	4	0	0	0	3	1.9056	84.5234000000001	6.82390874094432
CHEMBL1914687	CN(C)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c1=O.Cl	13.4871280659209	-0.56520938313597	13.4871280659209	0	0.658875957728751	406.845	386.685	406.1207964	148	0	0.260749203116672	-0.350578427917051	0.350578427917051	0.260749203116672	1.21428571428571	1.96428571428571	2.64285714285714	35.4530013232286	10.054705550592	2.24269573480024	-2.0973635037999	2.32640416205366	-2.34018230513274	6.34359376963667	-0.110331048767224	2.80332997078759E-06	1000.91352612914	19.5516772849483	15.3364864078755	16.1529829888032	12.8462443482985	8.34163076323561	8.34163076323561	6.41769375408092	6.41769375408092	4.08570306502948	4.08570306502948	2.69922983739648	2.69922983739648	-2.97	1117508.84012099	21.3314341589073	8.81229436619124	4.64942392177778	166.595001028993	20.5174654598103	11.3806723327429	0	0	17.373626353755	0	14.3836115522155	4.39041504767482	0	12.40703316118	0	50.5031994144963	30.0342785730542	5.57310453006927	13.9794894158185	41.5579035314697	0	15.200676855804	0	0	32.5016453811859	63.3236912407202	0	0	16.1928441030647	10.0778013223584	0	12.40703316118	48.8831044876802	4.79453718407182	5.8172208410459	21.6153681623143	35.1263725263799	0	11.6491246369032	0	94.3	17.2836674654494	18.7740265998903	0	29.4507689122978	30.0342785730542	0	36.4078554491419	0	18.9952536962049	15.6175557289599	0	13.4871280659209	0	40.9020921306155	5.30561195669764	0.927292900495359	-1.31975014660017	6.91674553147778	1.4541015526581	1.0679576548756	3.75882035385927	0.210526315789474	28	3	7	0	1	1	1	1	2	4	3	9	5	0	0	0	3	1.7199	108.0986	4.59859945921846
CHEMBL1914690	CN(C)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3ncccc32)[nH]c1=O.Cl	12.2104142258755	-0.507853416057781	12.2104142258755	0	0.660545060147698	389.843	369.683	389.12546718	142	0	0.260749203144081	-0.350578427917051	0.350578427917051	0.260749203144081	1.25925925925926	2.03703703703704	2.74074074074074	35.4530012610356	10.0810553463374	2.24382309780887	-2.09724686524479	2.29883170939143	-2.34018109666461	6.33881908290344	-0.110344215169003	2.61333037078132E-06	952.00843606819	18.6814337969452	14.9057355303662	15.7222321112939	12.4523974981812	8.10176214377703	8.10176214377703	6.12735735947279	6.12735735947279	3.89553384105854	3.89553384105854	2.55839686031096	2.55839686031096	-2.97	793670.039875903	20.3432317926439	8.6098266609324	4.60492462432198	161.649113607014	20.5174654598103	11.381314269532	0	0	17.373626353755	0	14.3836115522155	4.98397852094721	0	12.40703316118	0	44.4368323460347	30.5437358699837	5.57310453006927	9.58907436814364	41.6883800346212	0	20.1846553767512	0	0	32.5016453811859	57.6369469028258	0	0	16.1928441030647	5.81786277783503	0	12.40703316118	53.8670830086274	4.79453718407182	0	21.6153681623143	35.2568490295313	0	11.6491246369032	0	107.19	11.4664466244035	14.3836115522155	0	23.8776643822285	35.7378596062749	0	6.06636706846161	30.4719648838318	18.9952536962049	20.6015342499071	0	0	0	45.0374875200932	5.36112045072886	1.03504427621169	-0.228241527782125	6.55330366736058	3.15834179168081	1.12243365303291	3.79384350200742	0.222222222222222	27	3	8	0	1	1	0	2	2	5	3	9	5	0	0	0	3	0.9758	105.9356	4.58502665202918
CHEMBL4295029	CN(C)CCn1cccc1/C=N/NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.5678394100188	-0.615260419202103	14.5678394100188	0.033486230600922	0.279525147947895	449.49	425.298	449.197551228	170	0	0.339121650956164	-0.453453113183101	0.453453113183101	0.339121650956164	1.27272727272727	2.15151515151515	2.96969696969697	19.1422622636936	10.2469883337179	2.10686237836195	-2.1124816882267	2.3050219958946	-2.24208762880178	5.89950080229407	0.252309013096405	1.3436049846471	1278.80456736556	23.2085315344407	18.2483819593958	18.2483819593958	15.9912036384414	10.2883973357454	10.2883973357454	7.55015427032901	7.55015427032901	4.84551291715465	4.84551291715465	3.17632732298014	3.17632732298014	-4.18	39445132.592366	22.0296641976928	9.9616428767278	5.54770586228734	189.430468335302	24.5046394573954	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	50.493546376124	43.4337968698095	17.2947527888486	13.9218151855467	28.9665028017895	0	24.8607578176466	5.10140752573972	6.54475640591258	25.9568889752733	72.5662490299649	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	52.3207818836766	6.54475640591258	5.8172208410459	5.69392799484846	66.1565077198102	0	11.0334014352325	0	99.57	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	24.1696650211384	12.1327341369232	36.8073889281463	36.992021321682	30.7118542996013	4.73686295380005	22.2973681805714	0	21.3668133216361	7.25486107339541	4.15649069201799	-0.106522181493717	10.8574094346366	6.81515152405315	1.68281675202602	4.00894453649036	0.173913043478261	33	3	9	0	0	0	1	3	4	6	3	10	8	0	0	0	4	4.013	125.3021	5.79588001734408
CHEMBL4284801	CN(C)CCn1cccc1/C=N/NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.1425873431456	-0.426406490652071	12.1425873431456	0.426406490652071	0.291225920256298	431.5	406.3	431.20697304	164	0	0.339120048184031	-0.456543499470171	0.456543499470171	0.339120048184031	1.21875	2.0625	2.875	16.4810053239441	10.2593569927942	2.06111914780392	-2.11136296041831	2.28336409562208	-2.24084976115361	5.89900375573602	0.252316855160795	1.30012668182332	1208.55574394309	22.3382880464376	17.9477677555762	17.9477677555762	15.5805200359184	10.1827484325741	10.1827484325741	7.42933056264828	7.42933056264828	4.77584271394619	4.77584271394619	3.12977726171181	3.12977726171181	-4.11	27382117.5817725	21.1346131130199	9.79812127582578	5.32347700054044	185.264932932375	24.5046394573954	17.1462008873355	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	0	62.6262805130473	37.3674298013479	17.2947527888486	9.53140013787187	28.9665028017895	0	24.8607578176466	5.10140752573972	6.54475640591258	25.9568889752733	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	52.3207818836766	6.54475640591258	0	5.69392799484846	72.2228747882719	0	11.0334014352325	0	99.57	6.03111451233807	4.79453718407182	0	0	17.1864099412514	29.8168422419061	0	36.6769124249948	50.754499382427	35.2789539473927	4.73686295380005	8.01999517704175	0	21.5570591417754	7.68794261156624	4.79748317543111	1.36160860807876	14.2992877901008	7.12306610976806	1.76134754362499	4.05887650927948	0.173913043478261	32	3	9	0	0	0	1	3	4	6	3	9	8	0	0	0	4	3.8739	125.3441	5.40560744962457
CHEMBL4102147	CN(C)Cc1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccccc12	11.0416927748255	-0.540454606919773	11.0416927748255	0.540454606919773	0.407913178070652	349.434	326.25	349.179026976	134	0	0.266863337968828	-0.342715628644254	0.342715628644254	0.266863337968828	1.15384615384615	1.88461538461538	2.57692307692308	16.4667867737772	10.1160964928801	2.08772439267613	-2.07484362590123	2.23091313500205	-2.1427066619674	5.90347162902212	-0.123628915476872	1.82521154585037	924.08411522182	18.5182970901287	15.0149556004227	15.0149556004227	12.5628819457134	8.49160234605251	8.49160234605251	6.58814044451761	6.58814044451761	4.22766648699403	4.22766648699403	3.0603646840164	3.0603646840164	-2.89	947045.067793172	17.9177719682144	7.99288473845596	4.19533572531216	152.673775739027	9.46700937864183	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	42.4645694792313	42.9280856157409	36.2653014223532	0	10.0017902088491	22.8861247682664	0	14.947105976763	0	13.0895128118252	14.0953439653544	77.4941547012308	0	0	5.4800965981212	0	0	0	34.676786098125	17.884049995897	0	16.690354475091	60.8038002261398	0	16.9789450389149	0	57.5	5.90717972935151	4.79453718407182	0	0	0	18.6529643035221	28.1058480223089	11.5561167049551	12.1327341369232	66.157399326379	5.20725302477729	2.27601107880148	0	13.21805480616	9.79532449502188	6.22024460632977	-0.540454606919773	16.4974060460625	5.18217368620237	1.69367998191817	4.15755990642354	0.190476190476191	26	2	5	0	0	0	2	1	3	4	2	5	6	0	0	0	3	3.2698	103.8362	5.59345981956604
CHEMBL4066920	CN(C)Cc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12	11.3928978707921	-0.498858144854718	11.3928978707921	0.436954612346929	0.560607388813305	323.396	302.228	323.163376912	124	0	0.274133686162291	-0.342715628436746	0.342715628436746	0.274133686162291	1.125	1.83333333333333	2.5	16.4670001044247	10.1197749143959	2.09572353981415	-2.07589079862956	2.23011309644766	-2.17914152128472	5.92852659440062	0.070609066051696	1.90793187305604	850.679333328232	17.1040835277556	13.8602550620435	13.8602550620435	11.579718698119	7.83091874352955	7.83091874352955	6.17502228756655	6.17502228756655	4.02826560028617	4.02826560028617	2.94310609685919	2.94310609685919	-2.63	363057.600087273	16.2356303710527	6.86337703354	3.32023693083481	140.633494542418	9.46700937864183	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	30.331835342308	43.4213481541332	35.7527328072163	0	10.0017902088491	16.8101046614326	0	14.947105976763	0	13.0895128118252	14.0953439653544	71.418134594397	0	0	5.4800965981212	0	0	0	34.676786098125	13.0895128118252	0	21.4848916591628	54.727780119306	0	10.9029249320811	0	57.5	5.90717972935151	4.79453718407182	0	0	5.563451491697	18.6529643035221	16.4663764237781	17.6128307350444	18.1991012053848	47.9582981209941	5.20725302477729	2.23143620874276	0	13.5540182552454	9.94432705385305	5.68153794471897	-0.498858144854718	15.6379515022693	2.19346167170572	1.62310352784875	4.13302198047078	0.210526315789474	24	2	5	0	0	0	2	1	3	4	2	5	5	0	0	0	3	2.8702	94.1257	5.40560744962457
CHEMBL4077893	CN(C)Cc1cn(S(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc12	13.2047907183739	-3.77845937526245	13.2047907183739	0.146681337658521	0.377431996443447	399.472	378.304	399.125277152	146	0	0.267661724572147	-0.305064950939448	0.305064950939448	0.267661724572147	1.14285714285714	1.82142857142857	2.46428571428571	32.2333253809401	10.1539644330571	2.20753949631793	-2.08222009257752	2.2650180113292	-2.14386645912957	7.89723362485646	-0.123630628959673	2.01336118812805	1129.97212198979	20.3111903089421	15.5325936906278	16.3490902715555	13.3237356339753	8.54185285384271	9.98191618264336	6.588555150682	8.40348504764229	4.22135985931756	5.90924981994776	2.95717944579489	4.34849339182928	-2.94	2017590.72426724	19.8114712317049	7.97245981751287	3.98598654042412	163.069609517045	4.89990973085048	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	30.331835342308	49.4973682609671	24.2038442988243	10.412184193134	18.419587193178	32.909415921674	0	14.3524122372088	0	11.4402398814304	14.0953439653544	71.9307032095338	0	0	5.4800965981212	0	0	0	42.4998893428997	21.362584743392	0	11.126902983394	65.6992837016576	0	16.9789450389149	0	91.64	15.9304708827591	13.2123341684008	0	4.89548347551778	17.6249086152258	17.0256958129957	27.6612567501154	24.3959447769979	37.1943549015897	0	5.20725302477729	27.7203147377714	0	13.1840598609597	9.39442056940205	3.68638991476179	-0.663027266384794	13.5896438578539	4.28976533397259	0.624689603359336	0.090410054970618	0.15	28	2	7	0	0	0	2	1	3	6	2	8	6	0	0	0	3	2.4585	107.318	6.10237290870956
CHEMBL4094410	CN(C)Cc1cn(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)c2ccccc12	13.2994094860166	-3.83283656672545	13.2994094860166	0.107604402872261	0.377431996443447	399.472	378.304	399.125277152	146	0	0.267682918200341	-0.305064950939448	0.305064950939448	0.267682918200341	1.17857142857143	1.92857142857143	2.64285714285714	32.2333253908513	10.1539624461226	2.21061340499736	-2.08546291060599	2.26738794974208	-2.14517656510013	7.8972629957885	-0.123630472855936	2.08965431014196	1147.22212198979	20.3111903089421	15.5325936906278	16.3490902715555	13.3237356339753	8.54185285384271	9.98191618264336	6.59200947437595	8.40693937133624	4.19935233114086	5.86901065848086	2.98494340559995	4.43178527124446	-2.94	2004534.93509846	19.8114712317049	7.97245981751287	3.98598654042412	163.069609517045	4.89990973085048	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	30.331835342308	49.4973682609671	24.2038442988243	10.412184193134	18.419587193178	32.909415921674	0	14.3524122372088	0	11.4402398814304	14.0953439653544	71.9307032095338	0	0	5.4800965981212	0	0	0	42.4998893428997	21.362584743392	0	11.126902983394	65.6992837016576	0	16.9789450389149	0	91.64	15.9304708827591	13.2123341684008	0	4.89548347551778	17.6249086152258	17.0256958129957	27.6612567501154	30.4623118454595	31.1279878331281	0	5.20725302477729	27.8948760707987	0	13.2415299309699	9.44180406568186	3.54263671728712	-0.696304570298146	13.6548264273523	4.19792712608459	0.613176713504303	0.026194185286068	0.15	28	2	7	0	0	0	2	1	3	6	2	8	6	0	0	0	3	2.4585	107.318	5.98716277529483
CHEMBL2336676	CN(C)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	12.8885489103049	-0.124210128495843	12.8885489103049	0.11031520324179	0.617382567396876	305.337	290.217	305.11642672	114	0	0.196191990099411	-0.340259004891085	0.340259004891085	0.196191990099411	0.956521739130435	1.65217391304348	2.34782608695652	16.1442721575615	9.8332229617622	2.3123886740362	-2.16915226184169	2.31162135725646	-2.20689003744399	6.31092187090543	0.097998490982239	1.96808249823296	969.55719302988	16.1374637225752	12.8821321682519	12.8821321682519	11.0585506480638	7.40770410528643	7.40770410528643	6.00736133801778	6.00736133801778	4.06204662418236	4.06204662418236	3.0873721834605	3.0873721834605	-2.79	274788.465086372	13.8442923694102	4.85836575376034	2.00956745020784	132.500727548002	9.88388825179769	5.82440449799993	11.5664898927299	0	0	0	9.58907436814364	4.98397852094721	0	0	24.2654682738464	26.2280781022776	16.690354475091	23.1416093328421	9.58907436814364	22.5998913279624	0	14.8678667727449	0	6.54475640591258	14.0953439653544	64.4764128755576	0	0	0	0	0	0	40.5297006308292	6.54475640591258	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	39.8319638079331	5.82440449799993	0	36.3982024107697	18.9952536962049	9.96795704189442	0	0	0	35.2947684135382	0	3.16382708175863	0.540944664902999	10.4554866360124	0	0.641048831569665	3.90392437221802	0.166666666666667	23	1	5	1	0	1	2	1	3	4	1	5	2	0	0	0	4	2.3999	86.7917	5.05551732784983
CHEMBL1254152	CN(C)c1ccc(-c2nnc(-c3c[nH]c4ccc(Br)cc34)s2)cc1	4.3951670760897	0.922255658436214	4.3951670760897	0.922255658436214	0.516288209586597	399.317	384.197	398.02007958	120	0	0.14977923727741	-0.377660887364474	0.377660887364474	0.14977923727741	1	1.75	2.5	79.9187311919244	10.1664912640479	2.12836189440622	-2.11341763326166	2.34976361245117	-2.07362853611705	9.10302529346107	1.09853230730812	1.72286819924212	1001.47097892096	16.6814337969452	13.24665570349	15.6491488235324	11.6141935407296	7.49922945716646	9.10872430765154	5.74592441268748	7.63912074884507	3.92985467884532	5.42871942802413	2.62066317169494	3.86096336820818	-2.18	574866.042254876	15.3536855658891	6.03282124438782	2.71815092305164	151.841794789722	9.88388825179769	10.0152473937055	0	0	0	0	0	0	0	10.1973636166021	27.2667297758841	42.4645694792313	52.4821212429585	0	0	43.8570409826487	0	15.1813421375493	0	0	18.9952536962049	53.1341325666768	0	21.1421503770995	4.89990973085048	5.68738627468356	0	27.2667297758841	29.2766861029037	0	0	0	53.1341325666768	0	32.0450753091806	0	44.81	0	0	0	0	0	36.517794825013	5.68738627468356	11.3367858779347	26.3585546054291	72.4093981771188	0	1.05542870461063	5.14115410821306	5.37781026387136	11.7713086425393	4.44035833494708	0	14.564189014015	1.99656893004115	0	4.06984866842919	0.111111111111111	24	1	4	0	0	0	2	2	4	4	1	6	3	0	0	0	4	5.1819	104.6647	4.57511836336893
CHEMBL1253966	CN(C)c1ccc(-c2nnc(-c3c[nH]c4ccccc34)s2)cc1	4.38080577601411	0.939014917695473	4.38080577601411	0.939014917695473	0.607568422086596	320.421	304.293	320.109567512	114	0	0.149778565162338	-0.377660887364474	0.377660887364474	0.149778565162338	0.91304347826087	1.65217391304348	2.43478260869565	32.1335747399196	10.1673591143301	2.12125684576304	-2.1134096851299	2.33894165733686	-2.07362851457062	7.17567152254904	1.09854060819091	1.71268986341585	950.493929002751	15.8111903089421	12.9460414996704	13.7625380805981	11.2203466906123	7.39956361813889	8.21606019906661	5.60160246794716	6.57912327531306	3.87530471613009	4.88091782659186	2.59933741024413	3.47855234629988	-2.66	409404.772223344	13.9656831503889	5.51638476993062	2.48852130877529	137.97424718408	9.88388825179769	10.0152473937055	0	0	0	0	0	0	0	10.1973636166021	29.5358870833196	30.331835342308	48.0094017271261	0	0	27.9270970846994	0	15.1813421375493	0	0	18.9952536962049	54.727780119306	0	21.1421503770995	4.89990973085048	5.68738627468356	0	11.3367858779347	29.2766861029037	0	0	0	54.727780119306	0	32.0450753091806	0	44.81	0	0	0	0	0	26.6588510947158	11.0736104891484	11.3367858779347	32.4249216738907	56.4794542791694	0	0	1.61697042705971	5.37354442999014	11.8037932891757	4.49829281442196	0	16.6297731528332	2.00406893004115	0	4.07355695647813	0.111111111111111	23	1	4	0	0	0	2	2	4	4	1	5	3	0	0	0	4	4.4194	96.9647	3.15187248943212
CHEMBL2041751	CN(C)c1ccc(/C=C/C(=O)c2ccco2)cc1	11.6654859536407	-0.12806841563786	11.6654859536407	0.12806841563786	0.608304887614228	241.29	226.17	241.11027872	92	0	0.220503773286255	-0.460888894892717	0.460888894892717	0.220503773286255	1.16666666666667	1.88888888888889	2.44444444444444	16.3387705551299	10.1402211842278	2.02863297715215	-2.11184832484782	2.13248798152954	-2.07399924874094	6.04329972567575	0.101795064514406	2.07216876311693	536.382395330979	12.9578191578136	10.4598625991343	10.4598625991343	8.66470379794645	5.69937714843963	5.69937714843963	4.16084493771826	4.16084493771826	2.6006706908498	2.6006706908498	1.55638289780179	1.55638289780179	-2.29	18364.9250925428	12.1744298253625	5.36109266397813	2.88440011585685	106.339289899684	9.31706066790382	0	5.76024741887444	5.78324494636494	0	0	4.79453718407182	0	0	0	18.2087542437571	35.9049398723773	19.7827302400379	6.26316299563906	9.21168812112517	17.5466513278824	0	0	0	0	18.9952536962049	60.061084423814	0	0	4.89990973085048	5.68738627468356	0	0	19.8785889117193	0	0	16.1182360946433	53.154536450296	0	6.07602010683388	0	33.45	0	4.79453718407182	0	5.78324494636494	5.76024741887444	11.2508377663806	12.3391831024729	18.2087542437571	43.2607219700513	0	4.41715093705335	5.02682291937793	0	13.6947477849164	0	2.11575669774083	0.229488693625599	11.3247496745612	4.79240457294029	0	3.98269632350441	0.133333333333333	18	0	3	0	0	0	1	1	2	3	0	3	4	0	0	0	2	3.2417	72.8415	4.88605664769316
CHEMBL472346	CN(C)c1ccc(/C=C/c2ccc(C(=O)NO)o2)cc1	11.1187000427731	-0.66667971805598	11.1187000427731	0.064912693727629	0.663029407371617	272.304	256.176	272.116092372	104	0	0.309821111004281	-0.451488194286578	0.451488194286578	0.309821111004281	1.15	1.85	2.45	16.4722144793392	10.1545496522992	2.07584581523702	-2.11186973270685	2.15379945595558	-2.17020902034765	5.90401817281968	0.067550259886544	2.08658805256192	612.303792968866	14.5351694270032	11.3297259254447	11.3297259254447	9.59655545052458	6.09674763228751	6.09674763228751	4.46223539464328	4.46223539464328	2.80165526776539	2.80165526776539	1.68147160056764	1.68147160056764	-2.53	44238.614973952	13.8914094528097	6.0759800139012	3.27064863223094	116.637424334966	9.31706066790382	5.76024741887444	5.76024741887444	0	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	18.2087542437571	35.9049398723773	19.7827302400379	0	14.4189411459025	23.7466062177028	0	5.4800965981212	0	0	18.9952536962049	53.4821487402155	0	0	10.3800063289717	5.68738627468356	0	0	25.2097767194832	0	0	21.8784835135177	40.815353347823	0	12.1520402136678	0	65.71	5.90717972935151	4.79453718407182	0	5.76024741887444	5.76024741887444	11.2508377663806	11.5464636665828	12.1423871752955	49.3367420768852	0	9.62440396183064	5.25292587868481	0	13.1462815950268	8.49462015240015	3.67857059817929	-0.059835439966211	11.1951927190374	3.65052059712774	0	3.97505723284334	0.133333333333333	20	2	5	0	0	0	1	1	2	4	2	5	4	0	0	0	2	2.635	77.6577	5.49485002168009
CHEMBL484992	CN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1	12.891527462837	0.126965020576132	12.891527462837	0.126965020576132	0.846282400082954	361.489	334.273	361.215412484	140	0	0.187125881958378	-0.377660909881213	0.377660909881213	0.187125881958378	0.703703703703704	1.07407407407407	1.40740740740741	16.1389104964726	9.95307539953014	2.19630699692673	-2.18428558920106	2.20224808108188	-2.32330562048778	6.14196777060969	-0.112153658304343	1.80046336681159	788.00140331496	19.3885405781318	16.4903917357331	16.4903917357331	12.9355607457755	9.15184063357591	9.15184063357591	7.24374831423279	7.24374831423279	4.71497067418165	4.71497067418165	3.07152735994445	3.07152735994445	-2.85	1210039.84397205	18.926736653152	8.22963966966701	4.65809503299976	161.348874990084	15.1166080657073	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	47.5444114709082	63.8011823520396	0	4.79453718407182	29.3100577093998	0	5.31678860400633	0	0	51.0800202042349	70.8040485912254	0	0	15.1166080657073	11.3747725493671	0	0	47.0634456888989	4.79453718407182	0	11.126902983394	59.6771456078314	0	12.1520402136678	0	35.58	0	4.79453718407182	0	5.78324494636494	13.0895128118252	33.6478845928996	0	0	64.608196418223	39.3820763395537	0	0	0	17.0158468909704	3.34119441295037	5.98028193143904	0.126965020576132	16.459351882218	3.96610082304527	1.20470747943601	8.07221822603136	0.260869565217391	27	1	4	0	1	1	2	0	2	4	1	4	4	0	1	1	3	3.4579	115.3687	4.82390874094432
CHEMBL2403615	CN(C)c1ccc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1	13.4966355506774	-3.37207743960585	13.4966355506774	0.171507258825913	0.50867589562821	463.53	441.354	463.125357404	168	0	0.34443972395178	-0.422186655033388	0.422186655033388	0.34443972395178	0.818181818181818	1.36363636363636	1.90909090909091	32.2277468630532	9.9414313277985	2.3181464482079	-2.11945198668268	2.40600753473905	-2.07439153588806	7.90305263797605	-0.130583688585965	1.87376035754292	1369.71423790178	23.7503478976975	18.3719730202936	19.1884696012214	15.6300488587751	10.1565463143068	12.0479578523651	7.93750324946723	9.95323882421007	5.31446558485055	6.44293581207724	3.58302432862257	4.21349484130865	-3.71	23832835.0897768	22.4827368121107	8.67206216651374	4.73072026348759	191.905926013367	9.63677268465053	11.5763857127021	9.8372531364175	0	0	5.96930528795185	0	17.6027492160756	0	0	36.3982024107697	59.1645769926945	31.6116039536186	10.468588005587	22.3396121698756	38.7161738660253	0	0	0	4.89548347551778	25.2510228797163	101.063145009332	0	0	4.89990973085048	10.0778013223584	0	0	34.7382154211466	19.3686532742894	5.8172208410459	16.690354475091	83.4510531687133	0	17.2222291669724	0	63.68	21.6237792654152	17.6027492160756	0	4.89548347551778	28.0322769151887	17.506606949892	36.3982024107697	18.2087542437571	43.2607219700513	0	4.73686295380005	42.8770378728806	0	15.0478994150747	0	3.78611480855371	-0.633786870129121	19.5922211307745	2.89267839384731	0	0.521168582331621	0.115384615384615	33	0	5	0	1	1	3	0	3	5	0	7	5	0	0	0	4	4.8039	127.6038	4.3263341237543
CHEMBL2403598	CN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc1	12.9988106438882	-3.35347166383467	12.9988106438882	0.195545530147433	0.463379627193287	479.985	457.809	479.095806864	168	0	0.344494590755731	-0.422186011090578	0.422186011090578	0.344494590755731	0.878787878787879	1.51515151515152	2.09090909090909	35.4956926529866	9.94096681686054	2.32766341007684	-2.11986028145965	2.42245247383298	-2.07439231022493	7.90305494929528	-0.130582843295906	1.8988628176584	1386.96423790178	23.7503478976975	18.3719730202936	19.9443985472398	15.6468856111807	10.1625293784505	12.431905389518	7.91045650269203	10.3333922041755	5.32476377543336	6.7828222237001	3.61286049034552	4.47355549686412	-3.35	24141202.5755001	22.8300876623148	8.88538789654469	4.72116949318694	198.043656837322	9.63677268465053	5.75916487165618	9.8372531364175	0	0	5.96930528795185	0	13.2123341684008	0	0	54.0655093694638	47.5347584325359	42.1976887590569	10.468588005587	17.9491971222008	50.3171137562578	0	0	0	4.89548347551778	25.2510228797163	100.268557482028	0	0	4.89990973085048	5.68738627468356	0	11.6009398902325	34.7382154211466	19.3686532742894	0	16.690354475091	83.4510531687133	5.02263331374133	17.2222291669724	0	63.68	15.8065584243694	13.2123341684008	0	4.89548347551778	33.05491022893	17.506606949892	12.1327341369232	42.4742225176035	43.2607219700513	0	16.3378028440326	29.5018917119381	6.41702520052642	15.191074397641	0.422492617544927	4.00394899057821	-0.137889201205172	21.2797545588909	2.94679377145357	0	0.569352397076445	0.115384615384615	33	0	5	0	1	1	3	0	3	5	0	7	5	0	0	0	4	5.3182	132.6558	4.52128924448724
CHEMBL3113285	CN(C)c1cccc2c(S(=O)(=O)Nc3cc(Sc4ncnc5nc[nH]c45)c(O)c4ccccc34)cccc12	13.8071503706064	-4.00323808998908	13.8071503706064	0.028343711196345	0.189234936297494	542.646	520.47	542.119480564	190	0	0.262032327001278	-0.506110783153947	0.506110783153947	0.262032327001278	0.894736842105263	1.63157894736842	2.44736842105263	32.2332992425864	10.0854855082228	2.22030677714312	-2.18015404758604	2.43390130882027	-2.14376198592139	7.99227956149835	0.468947564236948	1.48189514569596	1954.12520167749	26.4405823420095	20.3746146388204	22.0076078006758	18.3313370230482	11.618297307939	13.9179571364611	8.82681523492243	11.5082882430947	6.25071787057737	8.70838180283501	4.50965975629413	6.74707884494107	-4.35	619681167.703839	24.013332993043	9.19199370595026	4.05303111162911	222.176389243265	14.9904156466384	22.6194926043339	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	60.292821497084	18.1991012053848	41.3276270978971	21.8056733004836	13.5243243791696	65.868723448409	0	19.9359140837888	0	14.8169269297048	23.7173485606569	79.3846779026068	0	5.74951183328391	9.62200459530257	11.3747725493671	5.74951183328391	11.7618849493911	47.5555824283129	10.0232911534076	0	0	94.2016048323116	0	32.7087747962432	0	124.1	10.0232911534076	13.5243243791696	0	10.6449953088017	42.931380310649	11.0736104891484	24.4165250989202	48.5309365476929	37.1943549015897	24.6580089482409	0	30.3995286008751	1.19416432326425	18.1891223654478	14.2109933099075	2.38543038265911	0.028343711196345	19.5816159974565	2.92146164615012	0	-0.160660336956644	0.074074074074074	38	3	9	0	0	0	4	2	6	8	3	11	6	0	0	0	6	5.3829	150.503	4.25461287867999
CHEMBL121	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	11.5909137302927	-0.341397799578404	11.5909137302927	0.214921149399137	0.820854752782777	357.435	338.283	357.114712468	130	0	0.285945686661207	-0.491753563628824	0.491753563628824	0.285945686661207	1.2	2	2.64	32.1667287113446	10.0977563852002	2.3083811134928	-2.17739597822397	2.23442010767487	-2.25011061585479	8.14927487314099	-0.118470083362785	1.46180970166057	736.991326865001	17.6480536021256	13.8448931191216	14.6613897000494	12.1141935407296	7.97024697797465	8.84989978922954	5.68922935336352	6.86475801938648	3.84724502958382	4.82864391585627	2.45799649528131	3.31767417044782	-2.54	630076.079432197	17.2884588986374	8.02396643144574	4.72777493647798	150.126304262526	9.63677268465053	18.1742565756319	0	5.90717972935151	5.23921171317229	0	14.90586297215	4.98397852094721	0	0	29.9609861547759	36.2497413884695	13.2445155542903	11.7946944358948	14.3259373219437	28.7261391697499	0	10.3007671249535	0	11.6707596529082	25.0992200839532	54.2248645425413	0	5.74951183328391	14.9535612886569	10.6123999619068	5.74951183328391	11.7618849493911	41.5796183465559	11.2153588069978	0	5.563451491697	48.6614130508444	0	0	0	71.53	0	9.58907436814364	0	16.396329472506	13.0277035874389	35.4374674581196	0	6.19684357161308	54.4121511927589	10.3007671249535	4.73686295380005	5.75325339086252	1.04541469053089	29.0944845303301	1.68837522654495	1.00028112196312	1.46666132385455	13.4150456982785	2.29842362646657	1.26544364507613	1.97261674609271	0.277777777777778	25	1	6	0	1	1	1	1	2	6	1	7	7	0	1	1	3	2.4909	98.0657	4.69250396208679
CHEMBL4458882	CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)N3CCCCC3)cc12	13.066299489142	0.174728941395905	13.066299489142	0.174728941395905	0.327667389846699	465.641	430.361	465.27801274	180	0	0.253373513596639	-0.350212491871707	0.350212491871707	0.253373513596639	0.885714285714286	1.6	2.34285714285714	16.1529065961451	10.0264901686705	2.19321190582888	-2.26393764112148	2.25017005970615	-2.35063503733254	5.98631641655414	0.072425262019622	1.24794075081823	1284.31980589247	24.2000953660034	20.9122968259212	20.9122968259212	17.0805200359184	12.7847414806091	12.7847414806091	9.90076396744353	9.90076396744353	7.24572549073796	7.24572549073796	5.19652390162025	5.19652390162025	-3.37	149462927.304713	23.375533998547	10.4904578947568	5.33042325635915	208.336109516254	14.3669191094923	0	0	0	5.90717972935151	0	4.79453718407182	0	0	0	54.5973036161545	73.1838656465541	55.8899176017186	0	4.79453718407182	16.8101046614326	0	14.3669191094923	7.04767198267719	32.2280428976166	26.6819412004149	95.6836028682434	0	11.126902983394	0	0	0	0	46.9560400392587	20.0132500115158	0	40.7473565279408	78.9932483931524	0	22.029827915475	0	28.48	0	4.79453718407182	0	5.90717972935151	0	51.0049419841253	39.577552521795	0	10.9662767993121	96.489234668687	0	2.17655080229214	0	17.4566597085282	1.18928098163255	7.13269892058002	0.174728941395905	25.6424545323258	6.68437784340402	3.6065807249	4.27000087827472	0.32258064516129	35	0	4	0	1	1	3	1	4	3	0	4	7	0	1	1	5	6.14590000000001	144.5895	4.28241270314454
CHEMBL4446681	CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12	13.1849427598354	-0.331791944792135	13.1849427598354	0.212393129654738	0.256049798284123	491.61	461.37	491.2372908	186	0	0.255182331879117	-0.350212491867276	0.350212491867276	0.255182331879117	0.891891891891892	1.59459459459459	2.32432432432432	19.1421467410689	10.0268269620338	2.13264631816593	-2.16320210585603	2.24474806279814	-2.20251368236848	6.06168313432528	0.102216090192875	1.24675397214448	1506.28405628548	25.777445635193	21.1169148742563	21.1169148742563	17.9575301336302	12.439028592376	12.439028592376	9.50892024205118	9.50892024205118	6.71977822956435	6.71977822956435	4.66164512769911	4.66164512769911	-4.22	332162615.380167	24.473342334135	10.8081746059666	5.78817095303661	216.529888220195	14.7837979826482	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	54.5973036161545	78.1868690516225	48.487791064577	0	9.18495223174664	22.4974909361161	0	9.46700937864183	7.04767198267719	12.9655780288386	18.9092169925961	125.766291983136	0	11.126902983394	5.31678860400633	10.0778013223584	0	0	28.9666174965831	20.0132500115158	5.8172208410459	21.4848916591628	103.258716666999	0	22.029827915475	0	37.27	0	9.18495223174664	0	11.7244005703974	11.2508377663806	30.4132593668322	34.3865401037112	12.1327341369232	31.3131402565236	76.5592500846313	0	15.2846152890858	0	15.1454510142692	3.91038852146834	7.16723341026319	-0.544185074446873	30.7507063476684	3.09636870500857	1.70266695243538	4.15342150091463	0.15625	37	1	4	0	0	0	4	1	5	3	1	5	8	0	0	0	5	6.9112	149.1882	4.77314242971128
CHEMBL4593837	CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12	13.1727191203796	-0.21831877774754	13.1727191203796	0.21831877774754	0.240859100122497	477.627	445.371	477.258026244	182	0	0.122859075898644	-0.38096366227482	0.38096366227482	0.122859075898644	0.805555555555556	1.5	2.25	19.1421461378471	10.0268995856779	2.10403574038679	-2.16392474857352	2.24406490152392	-2.20184597014696	5.84369728920292	0.331934636812439	1.21525512020914	1420.80226942367	24.9072021471899	20.915773364979	20.915773364979	17.5468465311072	12.4420112283306	12.4420112283306	9.52792264328158	9.52792264328158	6.76076865240767	6.76076865240767	4.71289819429307	4.71289819429307	-3.89	224055082.092471	23.8333642764067	10.7971655470431	5.66527099282396	212.368366120151	14.7837979826482	5.8172208410459	0	0	0	0	0	4.39041504767482	0	0	60.6636706846161	77.6839534748578	49.4690959787926	0	4.39041504767482	16.5903112067646	0	9.46700937864183	7.04767198267719	19.5103344347512	18.9092169925961	125.766291983136	0	11.126902983394	5.31678860400633	10.0778013223584	0	0	23.0594377672316	26.5580064174283	5.8172208410459	16.690354475091	103.258716666999	0	22.029827915475	0	20.2	0	4.39041504767482	0	5.8172208410459	6.54475640591258	25.1977207094347	50.8529165274893	12.1327341369232	0	107.872390341155	0	15.3790620955862	0	2.39218157047866	4.67580518813501	8.5614690741442	-0.21831877774754	32.5612471146192	3.26009676413346	2.58917654746362	4.29928042318725	0.1875	36	1	3	0	0	0	4	1	5	3	1	4	9	0	0	0	5	7.27100000000001	148.5617	4.138585081364
CHEMBL4468102	CN(CCc1ccc(Oc2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12	13.1892686639	-0.33652258877028	13.1892686639	0.220966117310221	0.232846880883606	507.609	477.369	507.23220542	192	0	0.255182331879117	-0.457384246929729	0.457384246929729	0.255182331879117	0.921052631578947	1.63157894736842	2.36842105263158	19.1421475376077	10.0779364162251	2.13289331077351	-2.16329080133904	2.24758455394561	-2.20245984303603	6.06162937709961	0.102215348746232	1.21600990524748	1527.60007517798	26.4845524163796	21.5251631647202	21.5251631647202	18.4406933812246	12.5972768828399	12.5972768828399	9.50503656626855	9.50503656626855	6.56097935026911	6.56097935026911	4.51596089889281	4.51596089889281	-4.42	518400112.901147	25.2388347555019	11.3180058160459	6.0998371273095	221.643433449702	19.5206609364482	17.3162445076137	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	30.331835342308	91.3254343420749	48.487791064577	0	13.9218151855467	22.4974909361161	0	9.46700937864183	7.04767198267719	12.9655780288386	18.9092169925961	125.766291983136	0	11.4990236665678	10.0536515578064	10.0778013223584	11.4990236665678	0	28.9666174965831	20.0132500115158	5.8172208410459	21.4848916591628	103.258716666999	0	10.9029249320811	0	46.5	0	9.18495223174664	0	11.7244005703974	11.2508377663806	47.475734525097	17.6961856286202	12.1327341369232	67.7113426672933	40.1610476738617	4.73686295380005	21.1674395043178	0	15.1238256067364	3.89081353580584	4.59965372008215	1.09019124774924	29.4829199918321	3.03844004196086	1.64840937475085	4.12497364343137	0.15625	38	1	5	0	0	0	4	1	5	4	1	6	9	0	0	0	5	7.03650000000001	150.2682	4.51173138450454
CHEMBL4470347	CN(CCc1ccccc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12	13.1048396376749	-0.328953663678241	13.1048396376749	0.207644984075394	0.447955703811746	415.512	389.304	415.205990672	158	0	0.255182331879117	-0.350212491867276	0.350212491867276	0.255182331879117	1.03225806451613	1.7741935483871	2.51612903225806	19.142145121736	10.0785287916935	2.13047598588315	-2.16008493071077	2.23892097374611	-2.2022315388576	6.06153304174732	0.102217003153978	1.49550138088589	1182.73912462793	21.7943179720676	17.8075137974978	17.8075137974978	14.9912036384414	10.3676613873301	10.3676613873301	7.93156997286157	7.93156997286157	5.50154471677127	5.50154471677127	3.8118570024903	3.8118570024903	-3.44	13589596.3771599	20.8175039061429	9.14479612048358	5.00801930182915	181.472794014131	14.7837979826482	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	30.331835342308	67.0599660682285	48.487791064577	0	9.18495223174664	22.4974909361161	0	9.46700937864183	7.04767198267719	12.9655780288386	18.9092169925961	101.500823709289	0	0	5.31678860400633	10.0778013223584	0	0	28.9666174965831	20.0132500115158	5.8172208410459	21.4848916591628	78.9932483931524	0	10.9029249320811	0	37.27	0	9.18495223174664	0	11.7244005703974	11.2508377663806	30.4132593668322	23.2596371203172	12.1327341369232	31.3131402565236	52.2937818107849	0	15.1994425311739	0	15.0189389009816	3.90301621974747	4.74809880172894	-0.536598647753635	21.9884762402072	3.12378284980637	1.74836569760021	4.13981073984126	0.192307692307692	31	1	4	0	0	0	3	1	4	3	1	5	7	0	0	0	4	5.2442	123.7522	4.32148162095989
CHEMBL2336681	CN(CCc1ccccn1)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	13.140980686512	-0.134716136227715	13.140980686512	0.119695224590676	0.492538819408614	396.45	376.29	396.15862588	148	0	0.196191990099419	-0.340258862471235	0.340258862471235	0.196191990099419	0.9	1.66666666666667	2.43333333333333	16.1442879663753	9.83322248946006	2.31332872919024	-2.17043171562166	2.31263684005752	-2.21645319624357	6.3109847152987	0.097998407879531	1.42887976469786	1277.11546080285	20.6645614600706	16.5529604028835	16.5529604028835	14.6141935407296	9.90075248848854	9.90075248848854	7.5784363006317	7.5784363006317	5.49154865927841	5.49154865927841	3.97398088099922	3.97398088099922	-3.64	12730444.0861241	18.3924832792611	7.31404663923182	3.1117082678516	173.142411849409	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	19.4729626199413	4.98397852094721	0	0	30.331835342308	31.3131402565236	41.5467040703911	23.1416093328421	9.58907436814364	22.5998913279624	0	19.8518452936921	0	12.9655780288386	13.5924283885898	94.566285647404	0	0	0	0	0	0	45.0107635750117	12.9655780288386	0	43.36121282778	60.7941471877676	0	11.0334014352325	0	78.95	0	9.58907436814364	0	11.5664898927299	39.8319638079331	24.483910521687	0	42.5950459823827	25.246773188062	19.8518452936921	0	0	0	40.4989274571729	0	4.14551316415775	0.510429804042615	16.4072284723135	2.64376794712535	1.43647652463444	2.02432329722012	0.166666666666667	30	1	6	1	0	1	2	2	4	5	1	6	5	0	0	0	5	3.4078	113.6757	4.84771165561694
CHEMBL4531438	CN(Cc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12	13.1670519018137	-0.22022743470704	13.1670519018137	0.22022743470704	0.261941313296706	463.6	433.36	463.24237618	176	0	0.122859075898644	-0.38096366227482	0.38096366227482	0.122859075898644	0.771428571428571	1.45714285714286	2.2	19.1421458683513	10.0371106219037	2.1069552624954	-2.16699255183159	2.24953338824022	-2.16608941540801	5.84373983034854	0.31984582949092	1.26941702373637	1404.1361468459	24.2000953660034	20.2086665837924	20.2086665837924	17.0468465311072	11.9420112283306	11.9420112283306	9.21242972854002	9.21242972854002	6.43106090589793	6.43106090589793	4.62019938635449	4.62019938635449	-3.89	134720500.29655	22.8802024665776	10.1612318518895	5.44374949928866	206.003424005755	9.88388825179769	5.8172208410459	0	0	0	0	4.89990973085048	4.39041504767482	0	0	60.6636706846161	71.2631318519318	49.4690959787926	0	4.39041504767482	16.5903112067646	0	9.46700937864183	7.04767198267719	19.6342692177377	12.3644605866835	125.766291983136	0	11.126902983394	5.31678860400633	10.0778013223584	0	0	16.514681361319	26.6819412004149	5.8172208410459	16.690354475091	103.258716666999	0	22.029827915475	0	20.2	0	4.39041504767482	0	5.8172208410459	6.54475640591258	18.7768990865087	50.8529165274893	12.1327341369232	6.06636706846161	101.806023272693	0	15.3658037016613	0	2.35688064455273	4.66015597155574	8.44836157841802	-0.22022743470704	32.4359417016621	2.23298541008588	2.44781746748836	4.27228095928299	0.161290322580645	35	1	3	0	0	0	4	1	5	3	1	4	8	0	0	0	5	7.22850000000001	143.6947	4.07417242537526
CHEMBL4443590	CN(Cc1ccc(Oc2ccccc2)cc1)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12	13.1715455986834	-0.225483711985578	13.1715455986834	0.225483711985578	0.239580762695444	479.599	449.359	479.2372908	182	0	0.126949423473559	-0.457384233232436	0.457384233232436	0.126949423473559	0.805555555555556	1.5	2.25	19.1421466638911	10.0843740742881	2.10745713601581	-2.16713534803646	2.25285572338686	-2.16599925412979	5.8435317728858	0.319664144652682	1.23630936434031	1427.22218380167	24.9072021471899	20.6169148742563	20.6169148742563	17.5300097787016	12.1002595187945	12.1002595187945	9.20854605275739	9.20854605275739	6.27226202660269	6.27226202660269	4.4745151575482	4.4745151575482	-4.09	210594626.93563	23.642533009556	10.6690472145896	5.75453151830399	211.116969235261	14.6207512055977	17.3162445076137	0	0	0	0	4.89990973085048	4.39041504767482	0	0	36.3982024107697	84.4016971423843	49.4690959787926	0	9.12727800147487	16.5903112067646	0	9.46700937864183	7.04767198267719	19.6342692177377	12.3644605866835	125.766291983136	0	11.4990236665678	10.0536515578064	10.0778013223584	11.4990236665678	0	16.514681361319	26.6819412004149	5.8172208410459	16.690354475091	103.258716666999	0	10.9029249320811	0	29.43	0	4.39041504767482	0	5.8172208410459	6.54475640591258	30.2759227530765	39.7260135440953	12.1327341369232	42.4645694792313	65.4078208619237	4.73686295380005	21.2687121451261	0	2.32467401189967	4.63683804468124	5.84442565609077	1.44950829220036	31.1549600656175	2.21740689768918	2.36648362930176	4.23699125739339	0.161290322580645	36	1	4	0	0	0	4	1	5	4	1	5	9	0	0	0	5	7.35380000000001	144.7747	4.25157937753243
CHEMBL4469949	CN(Cc1cccc2ccccc12)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12	13.1557459242091	-0.218965720788667	13.1557459242091	0.218965720788667	0.305142403102055	437.562	409.338	437.226726116	166	0	0.122859075898644	-0.38096366227482	0.38096366227482	0.122859075898644	0.818181818181818	1.57575757575758	2.42424242424242	19.1421453438352	10.0385785429609	2.11323227897617	-2.17682535392667	2.25404216860524	-2.16883422779648	5.85844562800439	0.321024047772133	1.34501656391778	1396.88386935802	22.7858818036303	19.0539660454132	19.0539660454132	16.0636832835128	11.2813276258077	11.2813276258077	8.78775317923547	8.78775317923547	6.2377085279896	6.2377085279896	4.59648030485833	4.59648030485833	-3.63	49412366.1232048	21.2280550306859	9.08357394325638	4.61660402047918	193.627994331426	9.88388825179769	5.8172208410459	0	0	0	0	4.89990973085048	4.39041504767482	0	0	48.5309365476929	70.9086772974674	49.4690959787926	0	4.39041504767482	27.3627596356942	0	9.46700937864183	7.04767198267719	19.6342692177377	12.3644605866835	113.633557846213	0	0	5.31678860400633	10.0778013223584	0	0	16.514681361319	26.6819412004149	5.8172208410459	16.690354475091	91.1259825300757	0	21.6753733610106	0	20.2	0	4.39041504767482	0	5.8172208410459	6.54475640591258	18.7768990865087	50.4984619730249	12.1327341369232	0	95.7396562042317	0	15.3577331294575	0	2.3749853308717	7.26667130558756	6.01719446020073	-0.218965720788667	28.2205546367108	2.23754790483687	2.45903753175031	4.28524142137314	0.172413793103448	33	1	3	0	0	0	4	1	5	3	1	4	7	0	0	0	5	6.71470000000001	135.7647	5.02641037657274
CHEMBL1255024	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	12.5015631711467	-3.72323969868885	12.5015631711467	0.043600863943043	0.265083283452318	507.58	482.38	507.18010666	186	0	0.250791403012403	-0.381663855289582	0.381663855289582	0.250791403012403	1	1.69444444444444	2.36111111111111	32.2331173499525	10.1274432898245	2.11363980019031	-2.1892630262391	2.18544676220531	-2.25477548946973	7.88760992819872	0.095385993771808	1.32838831739957	1508.8979900166	25.8716682412572	19.4185847131904	20.2350812941181	17.0963753539639	10.8571985031126	12.4035179810342	8.09839646963101	9.6598195270986	5.42169489406717	6.35092612747874	3.52875581881415	4.04419564478801	-4.36	87517502.4039652	24.7547320642811	10.0942182937227	5.81864057445349	207.182224496438	21.6840332891812	0	16.981740716219	15.9716304343941	5.90717972935151	0	4.79453718407182	23.5247277638313	9.96795704189442	0	12.1327341369232	48.3824755253927	24.8432661549703	23.3310114478919	13.2123341684008	44.5479371546482	0	25.2527026877952	5.13897373760794	17.8610615043564	29.9596730737646	71.5486110975484	0	0	26.8230070267891	17.4535883335051	0	0	47.853319186059	22.9888691822462	0	21.6153681623143	59.6232635948237	0	11.163877938384	0	196.1	10.0232911534076	13.2123341684008	0	22.5688652636908	41.9315918596806	11.2508377663806	12.1327341369232	30.4623118454595	24.0803158504509	25.2527026877952	16.6063086919323	22.6610145376099	0	31.2163249217049	7.96278721938204	15.1634029151835	0.007388673437346	13.4035134645244	2.15419000949495	0.844130578886032	-1.82941898688969	0.173913043478261	36	7	12	0	0	0	2	2	4	10	4	13	8	0	0	0	4	0.840500000000002	136.3542	3.30102999566398
CHEMBL2336682	CN(Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)CC1OCCO1	13.085628545036	-0.224223280175731	13.085628545036	0.1287972458905	0.586618550204277	377.4	358.248	377.137556088	142	0	0.196191990099419	-0.348895814360675	0.348895814360675	0.196191990099419	1.03571428571429	1.75	2.5	16.7182185923539	9.83322258819145	2.31486166107513	-2.18285301962323	2.31296383868313	-2.2927863623965	6.31095624585364	-0.059440444947617	1.49410331269454	1098.22380527374	19.2503478976975	15.3972993619289	15.3972993619289	13.6141935407296	9.23372135624783	9.23372135624783	7.13746872809833	7.13746872809833	5.16730158686987	5.16730158686987	3.87517497371881	3.87517497371881	-2.87	5111577.81746572	17.2435294521793	6.62888878156944	2.75433005291543	160.816813196676	14.4577044285473	5.82440449799993	17.8565166220651	0	0	0	14.4889840989941	4.98397852094721	0	0	24.2654682738464	19.1804061196004	23.2351108810036	36.3553732618679	19.0628002757437	22.5998913279624	0	14.8678667727449	0	12.8347831352478	26.8061923176156	64.4764128755576	0	0	0	0	0	0	59.5305757124256	16.0184823135127	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	84.52	0	9.58907436814364	0	17.8565166220651	59.5904841428715	5.82440449799993	0	36.3982024107697	11.9475817135277	9.96795704189442	9.4737259076001	10.9542688444363	0	35.8445581606817	0	3.01613376216239	0.450012705431627	10.427751393578	-0.224223280175731	2.40786956111007	1.95696218610901	0.285714285714286	28	1	7	1	1	2	2	1	3	6	1	7	4	0	1	1	5	2.143	101.4267	4.67778070526608
CHEMBL3734957	CN1C(=O)C(O)(Cc2nnn[nH]2)c2cc(F)ccc21	13.3491651706979	-1.85377314814815	13.3491651706979	0.139259259259259	0.778382729039604	263.232	253.152	263.08185278	98	0	0.263400688146169	-0.374835472130352	0.374835472130352	0.263400688146169	1.52631578947368	2.31578947368421	3	19.1421446726753	9.91296862207639	2.48910910917978	-2.19605283575954	2.4075762484692	-2.40170397548148	6.06074074875057	-0.135401699754556	2.11056229475407	644.540031482194	13.6209558646301	9.96143832972831	9.96143832972831	9.02069250059882	5.55349461888553	5.55349461888553	4.41063142376096	4.41063142376096	3.23645220279482	3.23645220279482	2.30087977138367	2.30087977138367	-2.35	31531.8331332708	11.7242548282529	3.82067587281636	1.60302971788419	106.597024624056	10.0064371256912	5.8172208410459	11.4254553089836	0	5.90717972935151	0	4.79453718407182	9.48909685597586	0	5.09868180830104	0	28.6258713966946	12.6111234743742	12.1082078976096	14.2914796265873	11.5945660040351	0	20.6241338079118	0	12.0218724339097	11.9475817135277	35.4041780361276	0	0	4.89990973085048	10.0778013223584	0	0	38.6855129147812	16.8164096179815	5.8172208410459	11.3878559896969	18.1991012053848	0	0	0	95	17.3254513813811	14.2914796265873	0	17.8086776126229	5.68738627468356	6.06636706846161	24.0803158504509	0	0	20.6241338079118	0	13.3491651706979	0	13.4827815570673	23.4811556752331	-1.16138936130007	-0.8038600718065	3.8512499212648	-0.139259259259259	0	1.52348970143613	0.272727272727273	19	2	7	0	1	1	1	1	2	5	2	8	2	0	0	0	3	-0.254500000000001	61.5885	4.41839163396794
CHEMBL3734857	CN1C(=O)C(O)(Cc2nnn[nH]2)c2ccccc21	12.2036819727891	-1.60460648148148	12.2036819727891	0.027962962962963	0.750716693099545	245.242	234.154	245.091274592	92	0	0.263398769201199	-0.374836747174024	0.374836747174024	0.263398769201199	1.44444444444444	2.22222222222222	2.94444444444444	16.3053899246528	9.9147961484842	2.48434213027507	-2.19542300000572	2.40133175296391	-2.40127316598396	6.06045609556546	-0.135392458822438	2.08362822501076	597.240857505703	12.7507123766271	9.66082412590871	9.66082412590871	8.62684565048147	5.45382877985796	5.45382877985796	4.26630947902064	4.26630947902064	3.18190224007959	3.18190224007959	2.28472577782924	2.28472577782924	-2.28	22412.5228829534	10.8477764472685	3.60603203754719	1.33879103446413	102.431489221129	10.0064371256912	0	11.4254553089836	0	5.90717972935151	0	4.79453718407182	5.09868180830104	0	5.09868180830104	18.1991012053848	16.4931372597713	12.6111234743742	12.1082078976096	9.90106457891253	11.5945660040351	0	20.6241338079118	0	12.0218724339097	11.9475817135277	35.6533242635434	0	0	4.89990973085048	5.68738627468356	0	0	38.6855129147812	16.8164096179815	0	11.3878559896969	24.2654682738464	0	0	0	95	5.60105081098369	9.90106457891253	0	12.3280013522775	17.0752422643805	0	4.89990973085048	25.246773188062	6.06636706846161	20.6241338079118	0	0	0	13.6472637944067	23.7868750787352	-0.320926398337112	-0.003654572940287	7.14246638007055	0.027962962962963	0	1.63667942176871	0.272727272727273	18	2	7	0	1	1	1	1	2	5	2	7	2	0	0	0	3	-0.3936	61.6305	4.34910992214369
CHEMBL4476162	CN1C(=O)C2(C(C#N)=C(N)Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c32)c2cc(Br)ccc21	13.9418823910965	-1.81637420217169	13.9418823910965	0.013367766859831	0.367448221972131	542.345	526.217	541.027332712	176	0	0.247223437770326	-0.506534787603049	0.506534787603049	0.247223437770326	1.11111111111111	1.86111111111111	2.58333333333333	79.9187313775818	9.67841309416925	2.59761670758642	-2.34439674049335	2.58274187563385	-2.44627203533361	9.10301184182225	-0.120249706423178	1.74499070600094	1770.70227327374	25.3526421932695	18.7034513824504	20.2894479215651	17.2829666249948	10.8474610416057	11.640459311163	8.54112929274942	9.45680482154111	6.692914285266	7.18616592398304	5.14585736178664	5.50694262224412	-4.55	178289959.506663	21.9482641534996	7.47229789329012	2.67205821729603	212.111135070623	24.8941184937068	45.2858317538076	5.42879039190054	11.7902793839942	0	0	9.58907436814364	0	5.26189155473849	0	46.2617792402574	18.1991012053848	40.4674148935104	5.563451491697	19.0550784697659	38.4937542580915	5.26189155473849	0	5.73366747716219	5.41499046939678	11.9475817135277	97.9428249445269	0	28.8919438899315	20.7992305537133	5.68738627468356	11.4990236665678	15.9299438979493	18.0613791068694	10.2095276534686	11.3311128675308	11.126902983394	85.8042825062857	0	22.2929432666785	0	129.79	22.5004724239327	19.9574933177228	0	33.7384118658	27.0472561927844	0	17.0326438677737	37.3795073249852	24.2683225181771	15.9299438979493	14.8876813680156	12.3952684391155	3.43294853269954	28.6152112627686	21.5555891273425	5.31928845251601	-0.990965565085332	18.9338352333094	0	0	1.57215785066705	0.074074074074074	36	3	8	0	2	2	3	1	4	7	2	9	1	0	0	0	6	4.27688	135.3712	4.6929320493387
CHEMBL4552748	CN1C(=O)C2(C(C#N)=C(N)Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c32)c2cc(Cl)ccc21	13.9141046133187	-1.87081864661613	13.9141046133187	0.014410010917947	0.403381997745672	497.894	481.766	497.077848292	176	0	0.247223669223263	-0.506534787595715	0.506534787595715	0.247223669223263	1.11111111111111	1.86111111111111	2.58333333333333	35.4956922112984	9.67830645897238	2.59780199614908	-2.34425059062428	2.5826942329514	-2.44624829936574	6.30839849220398	-0.120248861741675	1.74499070600094	1770.70227327374	25.3526421932695	18.7034513824504	19.4593803284689	17.2829666249948	10.8474610416057	11.2254255146149	8.54112929274942	8.9775650732214	6.692914285266	6.92801138805374	5.14585736178664	5.31796038573951	-4.74	178289959.506663	21.7706412625127	7.37724612554729	2.63004855267802	208.546853691863	24.8941184937068	45.2858317538076	5.42879039190054	11.7902793839942	0	0	9.58907436814364	0	5.26189155473849	0	41.9327752325406	18.1991012053848	41.0173286914193	5.563451491697	19.0550784697659	34.1647502503746	5.26189155473849	0	5.73366747716219	5.41499046939678	11.9475817135277	98.4927387424358	0	28.8919438899315	20.7992305537133	5.68738627468356	11.4990236665678	11.6009398902325	18.0613791068694	10.2095276534686	11.3311128675308	11.126902983394	81.3315629904533	5.02263331374133	22.2929432666785	0	129.79	22.5004724239327	19.9574933177228	0	39.4986592846744	21.8369225718189	0	17.0326438677737	49.5122414619085	12.1355883812539	0	26.4886212582481	11.707682718149	6.29252785954925	28.5360137319044	21.8042165149758	4.98538563187129	-1.12335639255192	18.4475943076574	0	0	1.54438007288927	0.074074074074074	36	3	8	0	2	2	3	1	4	7	2	9	1	0	0	0	6	4.16778	132.6812	4.66897782895817
CHEMBL4521083	CN1C(=O)NS(=O)(=O)c2ccccc21	11.4703703703704	-3.66537037037037	11.4703703703704	0.126944444444445	0.681947801903441	212.23	204.166	212.025563116	74	0	0.335051432737753	-0.295343112912513	0.335051432737753	0.295343112912513	1.28571428571429	1.92857142857143	2.64285714285714	32.2332721068098	10.2800740678793	2.30394869745183	-2.25158403961913	2.26730825314573	-2.45150663423938	7.8997423348422	0.25126333130223	2.74055828864463	495.062785255716	10.3449349826912	7.38960783411391	8.20610441504164	6.52167393495893	3.91748322921867	5.40064647681306	2.93739311304286	4.58821723928879	2.0424365815129	3.4100366928599	1.30928799162977	2.5240841163121	-1.56	1480.05637849381	9.01309382086168	2.71254817331254	1.15023162242518	81.3874500410312	0	4.89548347551778	0	0	10.0232911534076	6.03111451233807	4.89990973085048	17.9344290328528	0	0	12.1327341369232	12.1327341369232	7.04767198267719	5.68738627468356	13.2123341684008	21.7417919404292	0	4.72209486445209	0	4.89548347551778	11.9475817135277	24.2654682738464	0	0	9.62200459530257	10.4819234587554	0	0	21.4965834793442	10.0232911534076	0	0	29.1609517493642	0	0	0	66.48	16.0544056657457	13.2123341684008	0	4.89548347551778	5.68738627468356	0	18.0139487819893	18.1991012053848	4.72209486445209	0	0	24.8615277777778	0	12.5953278533636	0	0.399305555555556	0	5.70916288737717	0	0	-2.14865740740741	0.125	14	1	5	0	1	1	1	0	1	3	1	6	0	0	0	0	2	0.5347	50.5625	4.69774830279095
CHEMBL4438725	CN1C(=O)[C@]23O[C@]4(O)[C@@H](O)C(=O)N5C(C)(C)[C@H](Cc6cccc1c62)[C@H]3[C@@]54O	13.4553240740741	-2.57308390022676	13.4553240740741	0.327615740740741	0.541644129621935	372.377	352.217	372.13213636	142	0	0.26387637758591	-0.378128066403901	0.378128066403901	0.26387637758591	1.22222222222222	1.92592592592593	2.62962962962963	16.6910435411264	9.61691031086704	2.91264863313086	-2.41756917487763	2.73019486672684	-2.59319964714442	6.08540162271533	-0.309998050618667	1.75837315776167	976.946603901383	19.309036597829	15.1320212452157	15.1320212452157	12.5422354298923	9.11968427364552	9.11968427364552	8.95386399430918	8.95386399430918	7.69104394054669	7.69104394054669	6.6833014000704	6.6833014000704	-2	1733788.96396592	16	3.90766389658356	1.18518518518519	154.485452865596	29.8562646000231	0	11.705017198732	5.72498559397025	17.6014706112736	0	9.58907436814364	0	0	0	12.1327341369232	37.8160206286273	18.1500487267575	11.605292320845	29.6455195064658	17.5017457333866	0	4.89990973085048	11.8358120923228	49.0243352199634	11.9475817135277	29.3260041887788	0	0	4.89990973085048	5.68738627468356	0	0	62.2365117434253	26.3478097558534	11.8358120923228	24.9743773827752	18.1991012053848	0	0	0	110.54	46.4883047025206	24.9086565526658	0	5.91790604616139	17.6716593893066	10.4633612225475	4.89990973085048	26.9615134505201	12.1327341369232	0	4.73686295380005	5.95652777777778	0	28.8813071617536	33.5461476442429	-2.48412792894936	-4.95372826908541	5.58206648400101	-1.42802343159486	3.60318121693122	1.62998267825649	0.578947368421053	27	3	8	1	4	5	1	0	1	6	3	8	0	0	3	3	6	-0.9505	90.1304	5.92081875395238
CHEMBL37777	CN1CCN(C(=O)CCC(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)CC1	12.8050239355001	-0.127576635592509	12.8050239355001	0.057975511574899	0.48486609999776	425.532	398.316	425.210327104	162	0	0.224406625456096	-0.340122162905661	0.340122162905661	0.224406625456096	0.75	1.40625	2.1875	16.1559687088793	9.95605672093008	2.19618518545749	-2.31979806672732	2.35467943093825	-2.46741873793567	6.21226398195088	-0.133817029556155	1.40885212532406	1322.79971773539	22.0787750224437	18.3044174201328	18.3044174201328	15.597356788324	11.1938209390595	11.1938209390595	8.58376949803102	8.58376949803102	6.4627709094102	6.4627709094102	4.61145635626091	4.61145635626091	-3.44	28648746.3941847	20.4619885420377	8.59511442498202	3.91672556860207	187.147618314845	15.1166080657073	0	0	11.814359458703	0	0	9.58907436814364	0	0	0	60.6636706846161	40.0451601234628	50.0942793586507	0	9.58907436814364	49.8190910201754	0	9.79981946170096	0	12.841643245852	38.5434862103338	66.7300377530777	0	0	5.31678860400633	5.68738627468356	0	0	54.8408765267315	9.58907436814364	0	12.841643245852	66.7300377530777	0	32.3173452867888	0	52.65	0	9.58907436814364	0	24.656002704555	0	53.411308756193	10.7724484289296	0	35.2317450731585	53.6625727283037	0	0	0	29.4069495488319	9.82863116135067	0.793054944327491	-0.06960112401761	22.8127504665479	0.42764495323433	3.23871143675867	2.06185861296664	0.259259259259259	32	1	5	0	1	1	4	0	4	3	1	5	4	0	1	1	5	4.6389	130.9007	4.73518217699046
CHEMBL2385331	CN1CCN(C(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)CC1	13.4739815164749	-0.016654139021864	13.4739815164749	0.016654139021864	0.589567603396017	446.403	425.235	445.078238652	150	0	0.257084556147501	-0.389892808526933	0.389892808526933	0.257084556147501	0.896551724137931	1.41379310344828	1.96551724137931	35.4967853093698	9.96912022570383	2.2880600288865	-2.32273735501079	2.45316636387918	-2.46803614082766	7.19985630004681	0.066614312839095	1.84737091905077	1023.46098347201	20.543241116511	15.9914322653989	18.3197867383636	13.9355607457755	9.35747791070896	10.9299034376551	7.15469968657951	9.07977008884672	5.17914228422436	6.75108281380837	3.52524255759269	4.86447560321866	-2.05	4839708.21253814	20.2320477088971	8.3629731660629	4.14161784111169	183.997388926114	15.5334869388631	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	42.4400432399176	46.6648909365312	10.5645334683849	4.79453718407182	45.4469273644391	0	9.79981946170096	0	0	38.9603650834897	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	48.93369679738	0	0	10.3579886757688	48.5309365476929	10.0452666274827	21.5675016687923	0	49.57	0	4.79453718407182	0	5.90717972935151	33.6993129076927	34.6570144806174	11.3367858779347	0	53.4308462785434	11.9475817135277	28.9355472576272	0	13.6082569085831	18.5459162176665	1.84798533499694	9.75382591822737	-0.016654139021864	15.1429486156603	0	3.10527327186869	2.06800342757455	0.227272727272727	29	2	4	0	1	1	2	1	3	4	1	7	3	0	1	1	4	5.3587	123.0239	4.88140463477624
CHEMBL4460798	CN1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1	12.6015180146133	-0.349418986730494	12.6015180146133	0.031317134878643	0.677305335482344	324.336	308.208	324.111006992	122	0	0.289199062839057	-0.446604352698012	0.446604352698012	0.289199062839057	0.958333333333333	1.58333333333333	2.25	16.3572390866217	9.88496452293976	2.35035001475697	-2.31268969232457	2.29623171136864	-2.4657969298092	6.27364576292049	0.063012393689457	1.68702215810896	807.153756842669	16.8445705037617	13.2425988235497	13.2425988235497	11.5585506480638	7.8610527218562	7.8610527218562	6.15275841125669	6.15275841125669	4.60052105820448	4.60052105820448	3.14564968552859	3.14564968552859	-2.73	507297.22355648	14.8366357515854	5.41874098747427	2.18393227340357	138.19493483829	14.2169703987543	0	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	0	0	24.2654682738464	7.04767198267719	43.3722956755059	5.563451491697	18.8007624892688	17.4736696220814	0	9.79981946170096	0	0	33.2266976063275	58.5426846551479	0	0	0	0	0	0	60.5001866901098	0	0	42.5944608650553	34.7489862793614	0	0	0	70.83	0	14.3836115522155	0	34.5576159515273	24.2164157952191	13.0895128118252	6.06636706846161	29.1653780046969	7.04767198267719	4.89990973085048	4.41715093705335	5.51230087868481	0	41.5240282679749	0	0.855111158916174	-0.878335380448475	8.04389917001389	0	2.77437232994412	2.00195690824794	0.277777777777778	24	0	6	1	1	2	1	1	2	5	0	6	1	0	1	1	4	1.4426	85.4155	5.33913452199613
CHEMBL1770274	CN1CCN(C(=S)SCC2=CCOC2=O)CC1	11.2386974400259	-0.195668986730494	11.2386974400259	0.195668986730494	0.54443135464578	272.395	256.267	272.065319752	94	0	0.334486680264936	-0.45805598955144	0.45805598955144	0.334486680264936	1.47058823529412	2.17647058823529	2.76470588235294	32.1811255070877	10.3161686227111	2.20031277574448	-2.33248529032692	2.17832175889496	-2.45403010926106	8.22561071202186	-0.135326660646401	1.7553353133909	349.380593701269	12.2507123766271	9.84741130916428	11.4804044710197	8.16470379794645	5.63005512308659	7.02390197320394	4.17273100390083	5.78189631142724	2.91897035601997	4.49121390244038	1.73162791371264	2.97080683142766	-0.59	10142.0638253215	12.8563094189829	5.8388561115753	3.4333472233218	110.96403177508	14.536682415501	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	13.1236920895111	37.5049837604664	0	9.53140013787187	34.2695977659486	0	9.79981946170096	0	0	45.5864331775872	11.6491246369032	0	0	0	0	0	23.9797583924378	65.676092012799	9.53140013787187	0	0	11.6491246369032	0	0	0	32.78	0	4.79453718407182	0	5.96930528795185	12.3597355712597	36.0726642392785	0	11.7618849493911	6.07602010683388	16.8474914443781	16.9547363968467	5.73658288721059	6.93182445200302	15.7401742498856	0	0.742108791047283	0.433305172377593	0	1.83524612622827	4.4628259129639	2.11793240828369	0.636363636363636	17	0	4	0	2	2	0	0	0	5	0	6	2	0	1	1	2	0.7351	73.168	4.39254497678533
CHEMBL4165367	CN1CCN(C/C=C/C(=O)Nc2cc3c(N4CCCc5ccccc54)ncnc3cc2O[C@@H]2CCOC2)CC1	13.0353693192663	-0.182669393247045	13.0353693192663	0.054485187713973	0.465917384033387	528.657	492.369	528.284889012	204	0	0.247689201315613	-0.485667738542631	0.485667738542631	0.247689201315613	1.15384615384615	2.02564102564102	2.87179487179487	16.5455832663191	10.010818924737	2.23868756602778	-2.31000135890713	2.38768544474425	-2.43863590136663	6.03456002456953	-0.111494282801887	1.288685378185	1347.77708023172	26.6058727599392	22.5124901338397	22.5124901338397	19.1361629285842	13.9090635196261	13.9090635196261	10.5456494980698	10.5456494980698	7.74970031694757	7.74970031694757	5.53324472165511	5.53324472165511	-3.53	1455594856.66618	25.7322253751921	11.6915021498874	5.90199117037128	228.959410910039	24.5903339733074	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	37.5855008571494	68.9053577228453	24.4178509213257	14.2682630916719	34.0027399886347	0	19.7677765035954	0	25.3664312565263	69.7466726820353	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	91.3088969678737	15.9522217607979	0	18.405094737549	54.877562699202	0	10.9029249320811	0	83.06	0	4.79453718407182	0	12.0111461170998	24.6506620369933	75.2517910141696	11.2508377663806	12.4033401815984	18.2087542437571	56.3136365740286	14.4577044285473	11.8394294574738	0	29.2519923860323	3.95422192897388	3.88045241587881	1.25392253632375	12.351098550669	8.02797668192627	6.96665724915953	2.14091546022928	0.433333333333333	39	1	9	0	3	3	2	1	3	8	1	9	7	0	2	2	6	3.6239	152.8657	5.02456819149074
CHEMBL4161667	CN1CCN(C/C=C/C(=O)Nc2cc3c(N4CCc5ccccc54)ncnc3cc2O[C@@H]2CCOC2)CC1	12.9899147738118	-0.184336059913711	12.9899147738118	0.053107777245654	0.481542670880161	514.63	480.358	514.269238948	198	0	0.247689201315613	-0.485667738542631	0.485667738542631	0.247689201315613	1.15789473684211	2.02631578947368	2.86842105263158	16.545581281016	10.1325505251889	2.24817034124789	-2.30934742420537	2.39263856696636	-2.43863576298046	6.03507462584083	-0.111494110093421	1.27579715931128	1331.13803225384	25.8987659787526	21.8053833526531	21.8053833526531	18.6361629285842	13.4090635196261	13.4090635196261	10.1920961074766	10.1920961074766	7.5266131375175	7.5266131375175	5.33787829762747	5.33787829762747	-3.53	944091789.572969	24.7866854411014	11.0658483482299	5.35807344720306	222.594468795642	24.5903339733074	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	31.1646792342234	68.9053577228453	24.4178509213257	14.2682630916719	34.0027399886347	0	19.7677765035954	0	18.9456096336003	69.7466726820353	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	91.3088969678737	15.9522217607979	0	11.984273114623	54.877562699202	0	10.9029249320811	0	83.06	0	4.79453718407182	0	12.0111461170998	24.6506620369933	74.5183556659271	5.563451491697	12.4033401815984	18.2087542437571	61.2976150949758	9.4737259076001	11.8075951379472	0	29.1059025496967	3.9372466203319	3.8536135553346	1.24353158982169	12.2653041912586	6.87290648572669	6.94119428619656	2.13937225035274	0.413793103448276	38	1	9	0	3	3	2	1	3	8	1	9	7	0	2	2	6	3.2338	148.2487	5.37571790416433
CHEMBL4452611	CN1CCN(C2CCN(c3ccc(Nc4ncc5c(n4)n(C4CCCC4)c(=O)c4nncn45)cc3)CC2)CC1	13.3207572339224	-0.141392221832697	13.3207572339224	0.128820449918775	0.419111299923218	528.665	492.377	528.307355772	204	0	0.297572913054048	-0.371414755428997	0.371414755428997	0.297572913054048	0.871794871794872	1.61538461538462	2.35897435897436	16.1415274859212	10.0132472338304	2.26993665210744	-2.42233267872828	2.30940419175795	-2.51913619276621	5.74981514757976	0.098185644275909	1.07519891386794	1507.42445391246	26.3463597359453	22.5372541777191	22.5372541777191	19.1361629285842	14.2951954668147	14.2951954668147	11.2697815481548	11.2697815481548	8.89276893520149	8.89276893520149	6.59713263506149	6.59713263506149	-3.57	2146720369.9846	24.4689498666692	10.1964441611875	4.63054031879758	227.012510761865	15.1166080657073	11.8440207923808	5.64717722076773	11.5955165017542	5.55926689505201	0	18.6622411689755	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	56.9964267482277	62.7269926431385	6.19684357161308	0	34.1341669895053	0	38.9329343742506	0	50.608611395852	56.5329087530094	47.1434359993479	0	0	15.7759652299088	17.3231118303536	0	0	91.2909856215512	0	0	44.566770566704	41.5841691042959	0	16.8110551591517	0	99.72	0	4.79453718407182	0	11.6011077242	23.2845345516699	49.976886295829	44.7080551441859	16.9248582526394	4.56709964779136	66.5110001906307	4.98397852094721	3.50264509311516	0	30.3169092837465	11.387736008559	3.71344146484733	0.473900157823804	9.36114140302764	9.93004532975971	6.92941006670335	2.21810452575089	0.535714285714286	39	1	11	1	2	3	1	3	4	11	1	11	5	1	2	3	7	2.9091	151.8777	4.87289520163519
CHEMBL3785339	CN1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)CC1	13.3149867813797	-0.428121884428702	13.3149867813797	0.052237916771647	0.595602708175758	430.508	404.3	430.200490692	164	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.03125	1.75	2.53125	16.3926904297859	9.98422912897816	2.34630133548181	-2.32714113221396	2.32417987457613	-2.4779972708975	6.0412846892167	-0.134200027005356	1.4675980806521	1212.58905060894	22.0787750224437	18.1070929015966	18.1070929015966	15.5805200359184	10.9696758389064	10.9696758389064	8.48038967709144	8.48038967709144	6.25732393098019	6.25732393098019	4.37065627377573	4.37065627377573	-3.29	34292230.7250976	20.6036970632391	8.68491292783582	4.08898113534146	186.080741235006	9.31706066790382	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	48.5309365476929	24.7438576112974	37.9860714610411	23.8617337295282	9.21168812112517	22.5881090882292	0	14.8087319856555	5.10140752573972	12.462662452074	39.7714540122401	82.2106971711599	0	0	5.62558631907799	0	0	0	66.1990507300178	4.79453718407182	0	23.589565435468	74.976766331481	0	10.969244356107	0	69.36	5.62558631907799	9.58907436814364	0	11.9490205584995	29.8237346649485	37.1287013298121	0	11.0752795924161	54.5973036161545	21.9488989701179	4.41715093705335	5.52071028211669	0	30.4703892609679	7.07092533873284	2.12300938415338	-0.052237916771647	18.8706114466367	0.473800941672966	3.92878093692366	2.09401032556745	0.32	32	0	7	0	2	2	2	1	3	6	0	7	4	0	1	1	5	2.7181	123.604	4.5888855814491
CHEMBL4283513	CN1CCN(CC(=O)Nc2ccc(-c3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2)CC1	12.4635724128824	-0.3472379457032	12.4635724128824	0.00532706866711	0.131398644600052	561.687	522.375	561.306352728	218	0	0.242828618211543	-0.493599150316417	0.493599150316417	0.242828618211543	0.878048780487805	1.58536585365854	2.31707317073171	16.4774542455524	10.1243387669666	2.16251996972602	-2.31233105166785	2.22681727009886	-2.4660309603107	5.92068108177211	-0.128866679678046	1.21011245637197	1246.45439660924	28.865385783933	23.5124901338397	23.5124901338397	19.9786981836853	14.0538757358284	14.0538757358284	10.1674707231305	10.1674707231305	6.88517440415505	6.88517440415505	4.4643002227277	4.4643002227277	-4.06	1585613371.27681	29.9114120504743	15.6551055524862	10.1264327960732	240.442361514041	20.2703498926632	5.74951183328391	0	17.7626987396895	0	0	19.6962371237714	15.4480536400156	0	0	24.9743773827752	62.3538847077605	55.7349148592535	18.845566365274	19.533190346721	29.1374712890566	0	25.2478731017166	0	32.1041081146301	57.0119131847657	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	83.1677249638287	9.58907436814364	0	32.1041081146301	60.7941471877676	0	11.2573794865455	0	131.95	0	9.58907436814364	0	11.814359458703	25.520799274338	80.2439759845509	0	11.6769401697343	54.5973036161545	37.4490256942852	9.94411597857734	5.80381242592837	0	36.8921660793984	14.7101357402848	4.94435150893472	0.907800277243425	17.1363024470256	5.56078522361975	4.77759383996837	2.10038579092987	0.4	41	4	11	0	1	1	2	1	3	9	4	11	14	0	1	1	4	3.9078	158.2686	5.38827669199266
CHEMBL4294092	CN1CCN(CC(=O)Nc2ccc(-c3ccnc(Nc4cccc(OCCCCCCC(=O)NO)c4)n3)cc2)CC1	12.4775636264158	-0.351331261979278	12.4775636264158	0.007650384117212	0.131398644600052	561.687	522.375	561.306352728	218	0	0.242828618211543	-0.493520986540265	0.493520986540265	0.242828618211543	0.926829268292683	1.70731707317073	2.48780487804878	16.4775023371756	10.1243195893459	2.1626679005237	-2.31233105386667	2.23384589659245	-2.46603095826345	5.92068945571397	-0.128866663373243	1.24064443274152	1263.70439660924	28.865385783933	23.5124901338397	23.5124901338397	19.9786981836853	14.0538757358284	14.0538757358284	10.1709250468244	10.1709250468244	6.86489403782532	6.86489403782532	4.49344374962876	4.49344374962876	-4.06	1560836299.27087	29.9114120504743	15.6551055524862	10.1264327960732	240.442361514041	20.2703498926632	5.74951183328391	0	17.7626987396895	0	0	19.6962371237714	15.4480536400156	0	0	31.0407444512369	50.2211505708373	61.8012819277151	18.845566365274	19.533190346721	29.1374712890566	0	25.2478731017166	0	32.1041081146301	57.0119131847657	60.7941471877676	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	83.1677249638287	9.58907436814364	0	32.1041081146301	60.7941471877676	0	11.2573794865455	0	131.95	0	9.58907436814364	0	11.814359458703	25.520799274338	80.2439759845509	0	11.6769401697343	54.5973036161545	37.4490256942852	9.94411597857734	5.8770255396303	0	36.9658484099014	14.7448948498291	4.90061153452196	0.856012419661555	17.141071528905	5.5027968552942	4.74525229403508	2.09981990155469	0.4	41	4	11	0	1	1	2	1	3	9	4	11	14	0	1	1	4	3.9078	158.2686	5.93930215964639
CHEMBL4165547	CN1CCN(CC(=O)Nc2ccc(C(=O)O[C@@H]3C[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]4CCc5cc(O)ccc5[C@H]43)cc2)CC1	13.4315330657986	-0.393881997452088	13.4315330657986	0.046121445769679	0.491582205460297	547.696	506.368000000001	547.304621412	214	0	0.337918613475861	-0.507956032043722	0.507956032043722	0.337918613475861	1.05	1.8	2.55	16.54429555314	9.54014282118125	2.58281749182419	-2.52586504582209	2.61247048242658	-2.50822635209836	5.93661819495894	-0.117235952009381	1.15903077929231	1257.69726319706	28.0179326111992	23.5128702955324	23.5128702955324	19.2073656863999	14.7273126233508	14.7273126233508	12.6697244146353	12.6697244146353	10.2376126494892	10.2376126494892	8.00838678580278	8.00838678580278	-2.94	1258667166.4825	27.2407037429716	10.8012912632933	5.12785595935773	235.858601457377	25.1666160783383	11.8534782210322	0	5.90717972935151	0	5.96930528795185	9.6944469149223	4.79453718407182	0	0	12.9901042681522	98.5126975837937	43.199308413892	18.2121742853579	24.5389921116251	17.5638712919869	0	9.79981946170096	17.2508025617196	57.1536841359787	45.0882426162464	59.1549239543223	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	0	83.8687460564224	15.9522217607979	17.2508025617196	60.0098213967189	42.4645694792313	0	0	0	102.34	6.1039663877483	19.8021291578251	0	35.0628597538937	36.0522278875419	62.9892150987483	0	30.331835342308	12.1327341369232	29.0880172480751	4.73686295380005	6.27530329987935	0	30.3887156773021	24.0103737481027	3.09871216338252	0.567161528141584	12.4783835293513	3.49100634754766	6.18497196456146	2.08870507506465	0.5625	40	3	8	3	1	4	2	0	2	7	3	8	5	2	1	3	6	3.6306	152.3258	4.71309464702763
CHEMBL1253473	CN1CCN(CCCCNc2cc3c4ccccc4c(NCCCCN4CCN(C)CC4)cc3c3ccccc23)CC1	3.83263562712894	1.00887348021997	3.83263562712894	1.00887348021997	0.161269474194464	566.838	516.438	566.4096956	224	0	0.042603769546618	-0.384525839662353	0.384525839662353	0.042603769546618	0.476190476190476	0.857142857142857	1.26190476190476	15.2478373395129	9.94291575117327	2.15085285949284	-2.31831549657447	2.38802661508785	-2.44210465176672	6.2270817990954	0.152261708118046	1.1405909626966	1341.0539455996	28.7271931034988	25.8760655728808	25.8760655728808	20.6529996809898	16.3232127091133	16.3232127091133	12.5921436134728	12.5921436134728	9.50726695822674	9.50726695822674	6.75345257905619	6.75345257905619	-2.9	5196961333.97299	29.1843167198852	14.047219684936	7.00142217704157	252.172751514813	30.2332161314146	0	0	0	0	0	0	0	0	0	48.5309365476929	86.545774263666	87.5947850374224	0	0	43.6921178361559	0	19.5996389234019	0	25.683286491704	103.265998044318	60.6636706846161	0	0	10.6335772080127	11.3747725493671	0	0	112.232059759707	0	0	25.683286491704	60.6636706846161	0	32.3173452867888	0	37.02	0	0	0	0	0	13.0895128118252	134.822968386986	0	0	104.992230781385	0	0	0	10.1087474560199	15.6395942150345	2.51382592792548	0	22.6719306052001	4.87436600497305	14.0666748038327	4.45819432034768	0.5	42	2	6	0	2	2	4	0	4	6	2	6	12	0	2	2	6	6.02520000000001	182.281399999999	5.92081875395238
CHEMBL1254723	CN1CCN(CCCCNc2cc3c4ccccc4ccc3c3ccccc23)CC1	3.76254354056437	1.02183515998992	3.76254354056437	1.02183515998992	0.338119488712749	397.566	366.318	397.251797992	154	0	0.042603738793484	-0.384525839756101	0.384525839756101	0.042603738793484	0.7	1.4	2.23333333333333	15.2402635467511	9.95638840744973	2.12726007153422	-2.31814523850901	2.35341132665402	-2.44209769687058	6.19992661779705	0.152263392565973	1.34603099692697	1158.76057083837	20.3382880464376	17.9021344015782	17.9021344015782	14.7928263356837	11.2746402262693	11.2746402262693	8.63033072331394	8.63033072331394	6.57923868792775	6.57923868792775	4.76210715913822	4.76210715913822	-2.62	13212548.0661478	19.3498297275812	8.62746946614728	3.87675431975273	178.824574114758	15.1166080657073	0	0	0	0	0	0	0	0	0	60.6636706846161	59.4315597752274	43.7973925187112	0	0	38.0047315614723	0	9.79981946170096	0	12.841643245852	51.632999022159	66.7300377530777	0	0	5.31678860400633	5.68738627468356	0	0	56.1160298798536	0	0	12.841643245852	66.7300377530777	0	32.3173452867888	0	18.51	0	0	0	0	0	6.54475640591258	83.5701568368872	0	0	88.8943178014622	0	0	0	5.03189775195148	11.7291811169466	1.25837996322394	0	24.3896811557234	2.45773754582692	7.07920246090274	2.22058667209152	0.333333333333333	30	1	3	0	1	1	4	0	4	3	1	3	6	0	1	1	5	5.5857	130.6207	4.99913227846877
CHEMBL2204675	CN1CCN(CCCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.6456834420903	0.499050324257565	2.6456834420903	0.499050324257565	0.502506494482108	442.691	400.355	442.334799344	176	0	0.014605171994884	-0.303826098366017	0.303826098366017	0.014605171994884	0.757575757575758	1.33333333333333	1.93939393939394	15.2400828863467	9.44953342522701	2.54162887986801	-2.59500663351683	2.6528641051986	-2.48643568616274	5.37568866865166	-0.061846183917485	1.18362337886595	874.41502182052	22.2525016088107	20.5923688458902	20.5923688458902	16.166566341972	13.7148768134853	13.7148768134853	12.1136758945206	12.1136758945206	9.67962536065545	9.67962536065545	8.53125251939615	8.53125251939615	-1.64	60529463.5955324	21.8641117973183	9.19141188026677	4.53727993825582	200.918740225386	9.79981946170096	0	0	0	0	0	0	0	0	0	54.5973036161545	104.81806445497	32.0969316698117	0	0	0	0	9.79981946170096	23.168708607881	57.2844790295695	39.7714540122401	71.2876580912455	0	0	0	0	0	0	49.571273473941	6.42082162292601	23.168708607881	67.5540118817345	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	17.7537181384842	89.653806504668	11.126902983394	0	71.4447950605326	0	0	0	5.09229188914619	0	5.15037943573816	3.56520401505548	21.4342056603866	11.4396379023478	6.16052634572896	2.24108808493016	0.612903225806452	33	0	2	4	1	5	2	0	2	2	0	2	7	4	1	5	7	6.21490000000001	137.59	8.46470587995723
CHEMBL2348307	CN1CCN(CCCn2c(=O)c3sc4ncccc4c3n3nnc(-c4ccccc4)c23)CC1	13.7751452228427	0.012369089611154	13.7751452228427	0.012369089611154	0.402484890073748	459.579	434.379	459.18412942	168	0	0.271395615481987	-0.303826098296101	0.303826098296101	0.271395615481987	1	1.81818181818182	2.63636363636364	32.1335115498223	10.1418846098995	2.21990862368568	-2.31851907542443	2.32128366961247	-2.44451801943521	7.24868669787712	0.151089955752892	1.48592717760305	1495.90755943536	22.3632320728199	18.5155413712503	19.332037952178	16.2035099382067	11.3228177073283	12.139314288256	8.63065386105771	9.62972462782049	6.49273254087107	7.58349790157352	4.67752464114144	5.74971210390676	-3.14	86358941.0951581	20.4657512568099	8.32901273400798	3.5245817095389	194.23071580394	9.79981946170096	20.7409450485544	5.64717722076773	0	5.55926689505201	0	9.36163683186318	4.98397852094721	4.51539789361562	16.4354676862358	35.5452204379629	32.145984148439	49.8703013073377	0	0	37.4172043668732	0	34.178362428011	0	12.9655780288386	39.7714540122401	59.0152171299682	0	11.2573794865455	5.55926689505201	0	0	11.3367858779347	73.9498164402511	6.54475640591258	0	6.42082162292601	53.4559502349162	0	37.3377979754839	0	71.56	0	4.79453718407182	0	5.55926689505201	11.2446763223817	71.7824817115037	11.3367858779347	6.19684357161308	51.5470670206383	32.1435368692813	0	4.3946834506683	1.43512939750178	23.95118758724	9.99372163858632	3.25116061277587	0	13.8807368682132	2.66028520482084	5.93265045022995	2.16711145663037	0.333333333333333	33	0	8	0	1	1	1	4	5	9	0	9	5	0	1	1	6	2.9584	131.921	5.20000023710935
CHEMBL4288586	CN1CCN(CCCn2cccc2/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)CC1	14.6746267298557	-0.60999980335537	14.6746267298557	0.038022050742859	0.228854189842917	518.597	487.349	518.255400452	198	0	0.339121650956125	-0.453453113183101	0.453453113183101	0.339121650956125	1.15789473684211	2.02631578947368	2.86842105263158	19.1422639544247	10.2469826540867	2.13331152214027	-2.3185371963283	2.30545343040795	-2.44326362431226	5.89954564026356	0.151081098956035	1.09935091108283	1407.10553350743	26.321415709563	21.2311294608285	21.2311294608285	18.5468465311072	12.6060948043128	12.6060948043128	9.24534844742215	9.24534844742215	6.52665174723883	6.52665174723883	4.40473147056343	4.40473147056343	-4.22	644933877.714874	25.4304260687309	11.8844192247888	6.36453649156009	219.644239309562	29.4045491882459	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	56.4114524222854	63.0680660875473	17.2947527888486	13.9218151855467	28.9665028017895	0	29.7606675484971	5.10140752573972	12.9655780288386	45.0882426162464	72.5662490299649	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	76.3520452555002	6.54475640591258	5.8172208410459	12.1147496177745	66.1565077198102	0	11.0334014352325	0	102.81	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	56.7695122677147	12.1327341369232	30.7410218596847	24.3959447769979	47.2265356609204	4.73686295380005	22.5140459227895	0	24.3050772892331	7.36612136058562	4.24498531969646	-0.093256241581083	11.0026889719437	7.96242346322188	6.37268985245071	2.15855739499341	0.296296296296296	38	3	10	0	1	1	1	3	4	7	3	11	9	0	1	1	5	4.0889	145.3021	5.65955588515988
CHEMBL4290519	CN1CCN(CCCn2cccc2/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)CC1	12.2954751016852	-0.415503748920991	12.2954751016852	0.415503748920991	0.238583828751422	500.607	468.351	500.264822264	192	0	0.339120048183992	-0.456543499470171	0.456543499470171	0.339120048183992	1.10810810810811	1.94594594594595	2.78378378378378	16.4810155633134	10.2593433494491	2.12745384810309	-2.31853718764356	2.28381024290189	-2.44326360584403	5.89904778057191	0.151081100079824	1.07066772770263	1335.96673920952	25.4511722215599	20.9305152570089	20.9305152570089	18.1361629285842	12.5004459011415	12.5004459011415	9.12452473974142	9.12452473974142	6.45698154403038	6.45698154403038	4.35818140929511	4.35818140929511	-4.15	447809013.468451	24.5402658288672	11.7229755416523	6.54465185423488	215.478703906636	29.4045491882459	17.1462008873355	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	0	68.5441865592087	57.0016990190857	17.2947527888486	9.53140013787187	28.9665028017895	0	29.7606675484971	5.10140752573972	12.9655780288386	45.0882426162464	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	76.3520452555002	6.54475640591258	0	12.1147496177745	72.2228747882719	0	11.0334014352325	0	102.81	6.03111451233807	4.79453718407182	0	0	17.1864099412514	62.4166894884824	0	36.6769124249948	36.6591554170726	47.2265356609204	4.73686295380005	8.12988559942297	0	24.5090143534379	7.79920289875644	4.88597780310958	1.36961393214466	14.455876601734	8.30648477258352	6.53646161845362	2.174149087024	0.296296296296296	37	3	10	0	1	1	1	3	4	7	3	10	9	0	1	1	5	3.9498	145.3441	5.42712839779952
CHEMBL2204672	CN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.63503946563831	0.497467904252526	2.63503946563831	0.497467904252526	0.57149479497314	428.664	388.344	428.31914928	170	0	0.01460517204507	-0.303826094793544	0.303826094793544	0.01460517204507	0.75	1.3125	1.90625	15.2401656979799	9.4495365757513	2.54162585096962	-2.59500914908074	2.65281982309885	-2.486484724015	5.37603864906318	-0.061846297363435	1.2333892631658	858.904440749898	21.5453948276241	19.8852620647036	19.8852620647036	15.6665663419721	13.2148768134853	13.2148768134853	11.7601225039273	11.7601225039273	9.45653818122538	9.45653818122538	8.31167796279203	8.31167796279203	-1.64	37342348.7136565	20.9309700866076	8.61329315002618	4.05453726392911	194.55379811099	9.79981946170096	0	0	0	0	0	0	0	0	0	54.5973036161545	91.8524864261312	38.6416880757243	0	0	0	0	9.79981946170096	23.168708607881	50.8636574066435	39.7714540122401	71.2876580912455	0	0	0	0	0	0	49.571273473941	6.42082162292601	23.168708607881	61.1331902588085	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	17.7537181384842	83.232984881742	11.126902983394	0	71.4447950605326	0	0	0	5.0789547980258	0	5.1281490775455	3.55995490304508	21.3949738503065	10.1234974376352	6.05869481971937	2.23910844705589	0.6	32	0	2	4	1	5	2	0	2	2	0	2	6	4	1	5	7	5.82480000000001	132.973	8.34008379993015
CHEMBL2336651	CN1CCN(CCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1	13.099850127191	-0.106418789610528	13.099850127191	0.096586524036955	0.594949229033694	374.444	352.268	374.174275944	142	0	0.196191984809596	-0.341309905208631	0.341309905208631	0.196191984809596	0.928571428571429	1.64285714285714	2.39285714285714	16.1442898449007	9.83321587052246	2.31356611940485	-2.3155652214024	2.31222238246854	-2.44604868366416	6.31096575365791	0.097998563942266	1.46569263685462	1093.10986304424	19.2503478976976	15.8648796696846	15.8648796696846	13.6141935407296	9.72540157385383	9.72540157385383	7.66449503925922	7.66449503925922	5.85678269585994	5.85678269585994	4.16684808049863	4.16684808049863	-2.83	4768158.3185908	17.2807926075895	6.65080048020776	2.76562531240977	162.714498522262	14.7837979826482	5.82440449799993	11.5664898927299	0	0	0	9.58907436814364	4.98397852094721	0	0	24.2654682738464	19.1804061196004	55.8349581275799	16.5968529269295	9.58907436814364	22.5998913279624	0	19.7677765035954	0	6.42082162292601	39.7714540122401	64.4764128755576	0	0	0	0	0	0	71.1057204085653	6.42082162292601	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	69.3	0	9.58907436814364	0	11.5664898927299	27.7705066844042	50.4857088681051	0	30.331835342308	6.06636706846161	26.8154484862726	0	0	0	38.7533312146471	0	3.29782036497848	0.659435110052861	10.6021523517193	0.797511416603678	5.24075507776866	2.14899446422985	0.318181818181818	28	1	6	1	1	2	2	1	3	5	1	6	3	0	1	1	5	2.1282	107.0417	4.76195389687121
CHEMBL2425980	CN1CCN(CN2C(=O)[C@@]3(c4ccccc42)N(C)C[C@@H](c2ccc(F)cc2)[C@@]32CCC/C(=C\c3ccc(F)cc3)C2=O)CC1	15.2612038251685	-1.22756561266482	15.2612038251685	0.045045962701987	0.384765466230293	596.722	558.418	596.296282896	228	0	0.253901898397669	-0.303823792582454	0.303823792582454	0.253901898397669	0.863636363636364	1.52272727272727	2.22727272727273	19.1435296982871	9.53088206834676	2.74585043458724	-2.48696182976332	2.66936057242411	-2.61847675765829	6.15917738953087	-0.146024569536182	1.40385611842196	1615.78433395742	30.6392529547588	25.3081447082797	25.3081447082797	21.2509114451129	15.5551949991519	15.5551949991519	12.8832913735088	12.8832913735088	10.5434535847611	10.5434535847611	8.45580478320178	8.45580478320178	-3.72	12893235676.1634	29.016546323943	11.0173982811112	4.29624957813943	257.095071631216	4.89990973085048	17.1733669344751	5.78324494636494	0	5.90717972935151	0	24.2888035606951	8.78083009534964	0	0	42.4645694792313	86.4656717967376	44.2051395674213	17.7710679329795	18.3699044634933	23.4538310572339	0	14.6997291925514	5.41499046939678	30.7192961673228	58.3877269146669	106.694305508791	0	0	4.89990973085048	14.4682163700332	0	0	79.8779710520843	15.127999620527	17.0494321514886	41.8707253900304	78.3695093516086	0	6.07602010683388	0	47.1	10.9539157217801	8.78083009534964	9.58907436814364	29.2427724039696	31.628195370733	54.9775879963508	24.2654682738464	24.2654682738464	42.289070094208	21.7474011752286	0	27.8964454867591	0	39.106842103139	0	1.62233468391541	-1.11862110162634	20.5374719624637	3.69429852203318	4.51940136066602	4.07516031598326	0.388888888888889	44	0	6	1	3	4	3	0	3	5	0	8	4	1	2	3	7	5.26380000000001	166.982	4.74112337062787
CHEMBL2425991	CN1CCN(CN2C(=O)[C@@]3(c4ccccc42)N(C)C[C@@H](c2ccccc2)[C@@]32CCC/C(=C\c3ccccc3)C2=O)CC1	15.2712782223388	-1.0655148100907	15.2712782223388	0.053583606282019	0.421297306769986	560.742	520.422000000001	560.31512652	216	0	0.25390189839745	-0.303823792582454	0.303823792582454	0.25390189839745	0.833333333333333	1.5	2.23809523809524	16.1606325126417	9.53092352695671	2.74561168999491	-2.48694919429581	2.66901010373177	-2.61846087750139	6.15913716652711	-0.146024031006969	1.40744547200088	1513.61761002681	28.8987659787526	24.7069163006405	24.7069163006405	20.4632177448782	15.3558633210968	15.3558633210968	12.601556131416	12.601556131416	10.4025883805327	10.4025883805327	8.43632197171788	8.43632197171788	-3.58	6400356794.80842	27.2651454243103	10.6027257082034	3.95974080584267	248.764000825364	4.89990973085048	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	0	78.8627718900009	62.2002035228912	44.2051395674213	17.7710679329795	9.58907436814364	23.4538310572339	0	14.6997291925514	5.41499046939678	30.7192961673228	58.3877269146669	107.192597963623	0	0	4.89990973085048	5.68738627468356	0	0	79.8779710520843	15.127999620527	5.41499046939678	41.8707253900304	90.5022434885318	0	6.07602010683388	0	47.1	10.9539157217801	0	9.58907436814364	17.6083307218778	19.6342692177377	66.9715141493461	0	0	41.2981121416201	83.4020298124326	0	0	0	39.4711653862739	0	2.96943026577763	0.092169000698943	28.8635102704839	4.36488289467113	5.01658314514098	4.22225903695358	0.388888888888889	42	0	6	1	3	4	3	0	3	5	0	6	4	1	2	3	7	4.98560000000001	167.066	4.2373964504332
CHEMBL2425907	CN1CCN(CN2C(=O)[C@@]3(c4ccccc42)N(C)C[C@@H](c2cccs2)[C@@]32CCC/C(=C\c3cccs3)C2=O)CC1	15.1736864869405	-1.03088140117158	15.1736864869405	0.043862868966585	0.407015775855161	572.8	536.512	572.227968392	208	0	0.253902461557361	-0.303823792582454	0.303823792582454	0.253902461557361	0.95	1.725	2.475	32.134654812026	9.53899985740631	2.74758434994157	-2.48445734726026	2.67266549054897	-2.61814750135043	7.1052148616377	-0.145981715549534	1.40158678626209	1443.12963570602	27.4845524163795	23.2140118048097	24.8470049666652	19.4632177448782	14.3248325298287	16.0841381523385	11.811028080659	13.7695726969839	9.80647613805096	11.6117768535441	7.97808096632928	9.57117677747753	-2.62	2712500766.28079	26.2896976317238	10.0303557967151	3.69529914309682	244.044727366187	4.89990973085048	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	22.6735717558695	30.331835342308	73.9661602173522	53.9594339548239	17.7710679329795	9.58907436814364	46.1274028131034	0	14.6997291925514	5.41499046939678	30.7192961673228	58.3877269146669	80.1819124977936	0	0	4.89990973085048	5.68738627468356	0	22.6735717558695	79.8779710520843	15.127999620527	5.41499046939678	40.498116794039	64.864166618694	0	6.07602010683388	0	47.1	10.9539157217801	0	9.58907436814364	17.6083307218778	19.6342692177377	60.7217583596534	4.8771471937013	22.6735717558695	23.0990109362353	75.9630541479796	0	0	3.37890215008343	41.5528334608063	4.16225519363134	0.940077454720538	0.19170023757641	16.6516286583097	4.46457692969254	5.09401936805984	4.23067321378656	0.4375	40	0	6	1	3	4	1	2	3	7	0	8	4	1	2	3	7	5.1086	162.82	4.52885503483937
CHEMBL2204668	CN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.61385514565101	0.495113578125618	2.61385514565101	0.495113578125618	0.611580280292376	414.637	376.333	414.303499216	164	0	0.023432465182684	-0.303825661166669	0.303825661166669	0.023432465182684	0.741935483870968	1.29032258064516	1.87096774193548	15.2407184154922	9.44954590187844	2.54165673160831	-2.59502144943742	2.65283610851091	-2.48655341486568	5.37558874957559	-0.061847388311052	1.28730328453928	843.428571087558	20.8382880464376	19.1781552835171	19.1781552835171	15.1665663419721	12.7148768134853	12.7148768134853	11.4446295891858	11.4446295891858	9.14601286532377	9.14601286532377	8.15591319858792	8.15591319858792	-1.64	22546167.1043564	20.0014828407291	8.04800768626081	3.86978962225261	188.188855996593	4.89990973085048	0	0	0	0	0	4.89990973085048	0	0	0	54.5973036161545	85.4316648032052	38.6416880757243	0	0	0	0	9.79981946170096	23.168708607881	50.98759218963	33.2266976063275	71.2876580912455	0	0	0	0	0	0	43.0265170680285	6.54475640591258	23.168708607881	61.1331902588085	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	24.2984745443968	70.2674068529034	11.126902983394	0	71.4447950605326	0	0	0	5.05386462448735	0	5.08971729628363	3.55249164297755	21.3421332897466	8.93550210002778	5.87320904742296	2.23641533238748	0.586206896551724	31	0	2	4	1	5	2	0	2	2	0	2	5	4	1	5	7	5.78230000000001	128.106	8.44977164694491
CHEMBL4555290	CN1CCN(Cc2cn(C)c3ccc(C(=O)Nc4ccc(F)cc4)cc23)CC1	13.0605586823119	-0.321988530149345	13.0605586823119	0.191751367085963	0.754943053096764	380.467	355.267	380.20123964	146	0	0.255182331879129	-0.350212490116708	0.350212490116708	0.255182331879129	1.03571428571429	1.75	2.46428571428571	19.1421446265921	10.0789027966794	2.17143978241543	-2.31718195357281	2.24297984185454	-2.4336789209512	6.06150200067727	0.102216660828018	1.56500748880793	987.689441849726	19.6729976285079	16.2821896094227	16.2821896094227	13.4912036384414	9.55210769226438	9.55210769226438	7.53761219970795	7.53761219970795	5.42610724988263	5.42610724988263	3.72425517481383	3.72425517481383	-2.7	3050212.89593616	18.6534942376606	7.73424655124905	3.92975963967997	163.899586553534	14.7837979826482	5.8172208410459	0	0	5.90717972935151	0	9.6944469149223	4.39041504767482	0	0	0	55.0756929536055	68.1220602823148	0	9.18495223174664	22.4974909361161	0	14.3669191094923	7.04767198267719	6.54475640591258	38.5434862103338	65.6055368752842	0	0	5.31678860400633	10.0778013223584	0	0	53.5007964451713	13.5924283885898	5.8172208410459	15.9214401674658	48.6614130508444	0	10.9029249320811	0	40.51	0	9.18495223174664	0	11.7244005703974	11.2508377663806	43.6267069616439	17.6961856286202	12.1327341369232	25.246773188062	32.9282232677889	0	15.1740462129991	0	17.4624093531411	3.93909286380607	3.52853338988617	-0.513739897235308	11.5806450961585	2.15738492297746	5.14847308021346	4.1898216447202	0.318181818181818	28	1	5	0	1	1	2	1	3	4	1	6	4	0	1	1	4	3.3171	110.0462	4.049489107014
CHEMBL2336666	CN1CCN(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1	13.086939125589	-0.110558056428366	13.086939125589	0.099705826647565	0.592759253401745	360.417	340.257	360.15862588	136	0	0.196191990099427	-0.340258708356696	0.340258708356696	0.196191990099427	0.925925925925926	1.62962962962963	2.37037037037037	16.1442896150522	9.83322201130454	2.31479570345568	-2.31127812088088	2.31314400907609	-2.43547089204199	6.3109569754804	0.09799754624222	1.55286002714918	1076.97517677558	18.543241116511	15.1577728884981	15.1577728884981	13.1141935407296	9.22540157385383	9.22540157385383	7.34900212451766	7.34900212451766	5.56532254946596	5.56532254946596	4.00562509256008	4.00562509256008	-2.83	2860856.64538393	16.3514030616135	6.11073320355567	2.6022318975191	156.349556407866	9.88388825179769	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	24.2654682738464	19.1804061196004	42.8693800987413	23.1416093328421	9.58907436814364	22.5998913279624	0	19.7677765035954	0	6.54475640591258	33.2266976063275	64.4764128755576	0	0	0	0	0	0	64.5609640026527	6.54475640591258	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	69.3	0	9.58907436814364	0	11.5664898927299	27.7705066844042	44.0648872451791	0	30.331835342308	6.06636706846161	26.8154484862726	0	0	0	38.6051620912277	0	3.2652379652731	0.624977466550339	10.5810343598165	0	4.7933554729838	2.13023264414855	0.285714285714286	27	1	6	1	1	2	2	1	3	5	1	6	2	0	1	1	5	2.0857	102.1747	5.18708664335714
CHEMBL3898521	CN1CCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c2ccccc2C1	13.4305305058331	-3.658943872302	13.4305305058331	0.28012760351054	0.654615467466336	409.511	386.327	409.146012596	150	0	0.263870836181796	-0.440440998236226	0.440440998236226	0.263870836181796	1.03448275862069	1.79310344827586	2.55172413793103	32.2334275732102	10.1549222544709	2.30005995193388	-2.24033675653608	2.40304894054603	-2.34683813647896	7.92437498008353	0.343838374790024	1.46208649724389	1134.11900135963	20.0098609216914	16.2836705461843	17.1001671271121	14.0200065191344	9.87570704860794	11.3157703774086	7.80506939028651	9.66737966631607	5.56237404006889	7.38980503824295	3.74784107650411	5.24141307146543	-2.64	8653432.52466837	18.3924832792611	7.00191706724058	3.44718498112437	170.382944503188	9.31706066790382	0	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	18.1991012053848	55.7846020625343	31.1156267555961	16.7797133218144	12.8349479213823	15.7106774280911	0	9.88388825179769	0	30.1997891734438	24.4424007857986	66.1819555330289	0	11.3236989105714	4.30521599129623	5.68738627468356	0	0	38.438870030629	16.5680475593202	0	30.2137247057363	64.0404145318771	0	11.3236989105714	0	66.65	10.0232911534076	8.41779698432894	0	4.89548347551778	24.767666276861	42.0914128318681	4.30521599129623	30.4623118454595	31.3131402565236	9.88388825179769	4.41715093705335	34.2230749795072	0	6.76177870230139	0	2.60328393473779	1.90668463692154	14.5999395424185	3.97748594115644	1.827782157037	-1.65002989407983	0.318181818181818	29	0	6	1	1	2	2	1	3	5	0	7	4	1	0	1	5	3.8597	111.2218	6.45967052520913
CHEMBL2023823	CN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1	2.5615339978584	0.491524079826298	2.5615339978584	0.491524079826298	0.641104050570304	400.61	364.322	400.287849152	158	0	0.036678315202563	-0.368966491807383	0.368966491807383	0.036678315202563	0.7	1.23333333333333	1.8	15.2448593342396	9.4495946567331	2.54178724948467	-2.59507092200314	2.65320871867587	-2.4868058345539	5.49976571836154	-0.061843029767181	1.34553431607839	827.987708285682	20.131181265251	18.4710485023305	18.4710485023305	14.6834030943777	12.2687024546252	12.2687024546252	11.0054804759775	11.0054804759775	8.92572822324646	8.92572822324646	8.01847168373337	8.01847168373337	-1.8	14305675.4481179	18.9282624473799	7.40907604641196	3.28202878424441	181.823913882197	9.79981946170096	0	0	0	0	0	0	0	0	0	42.4645694792313	92.0009474484314	37.7843179444953	0	0	5.68738627468356	0	4.89990973085048	23.168708607881	44.4428357837175	38.126607337178	65.7242065995485	0	0	4.89990973085048	5.68738627468356	0	0	38.126607337178	0	23.168708607881	55.5697387671115	54.5973036161545	0	0	0	6.48	0	0	0	0	11.3328965155582	30.8432309503093	57.3018288240648	11.126902983394	0	71.4447950605326	0	0	0	4.99541188439315	0	5.0026338448475	3.54154100938261	21.2608004640995	8.92224978521297	4.62818686656124	2.23250947883635	0.571428571428571	30	0	2	4	1	5	2	0	2	2	0	2	4	4	1	5	7	5.78670000000001	125.042	5.16749108729376
CHEMBL4446053	CN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)CC1	13.219430954426	-0.145296900629207	13.219430954426	0.131778910482429	0.511740259589477	445.531	418.315	445.233856484	170	0	0.297572913054048	-0.368964715456725	0.368964715456725	0.297572913054048	1	1.75757575757576	2.51515151515152	16.1415144565789	10.2019822339048	2.23800946699557	-2.33642798363907	2.30599695567806	-2.43980917277912	5.74970910731234	0.312621102898699	1.33353931359914	1346.37799835232	22.3632320728199	18.6842631882833	18.6842631882833	16.1698364333955	11.5880444641062	11.5880444641062	9.00263900778015	9.00263900778015	6.87729842998498	6.87729842998498	4.98550700132933	4.98550700132933	-3.53	88467689.0232383	20.1035383778682	8.10954427985103	3.59693543302441	190.433797673207	15.1166080657073	11.8440207923808	5.64717722076773	11.5955165017542	5.55926689505201	0	13.762331438125	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	44.1547835023757	43.5956390021654	6.19684357161308	0	34.1341669895053	0	34.0330246434001	0	31.725127320852	43.4433959411843	47.1434359993479	0	0	15.7759652299088	17.3231118303536	0	0	67.2597222497276	0	0	31.725127320852	41.5841691042959	0	16.8110551591517	0	96.48	0	4.79453718407182	0	11.6011077242	17.242693722522	63.0663991076542	5.68738627468356	21.4919579004308	12.1327341369232	49.478356322857	4.98397852094721	3.4795818073385	0	27.2672699630534	11.2936956432265	3.65279909300089	0.466128451508141	8.48911724781716	7.46668222783075	4.22353965044393	2.16118591578077	0.434782608695652	33	1	10	1	1	2	1	3	4	10	1	10	4	1	1	2	6	2.4447	127.2827	4.57659027226691
CHEMBL4576500	CN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC1	13.179430954426	-0.207796900629207	13.179430954426	0.104001132704652	0.502036780868794	446.519	420.311	446.229105452	170	0	0.299140007091933	-0.368964715456725	0.368964715456725	0.299140007091933	1	1.75757575757576	2.51515151515152	16.1418524237944	10.2020624292981	2.24299314468622	-2.33642524897439	2.30477470255527	-2.4398092394324	5.74454168414413	0.31262110251161	1.33353931359914	1347.62247179572	22.3632320728199	18.5541265145936	18.5541265145936	16.1698364333955	11.4716466846118	11.4716466846118	8.89238544855713	8.89238544855713	6.76770396535507	6.76770396535507	4.89057987734535	4.89057987734535	-3.6	88467689.0232383	20.0385884261763	8.07036594043816	3.57585848074922	189.590352790963	15.1166080657073	5.51670071761626	5.64717722076773	11.5955165017542	5.55926689505201	0	9.36163683186318	4.98397852094721	9.49937641456283	5.09868180830104	12.841643245852	54.5815536936854	43.5956390021654	6.19684357161308	0	34.1341669895053	0	39.4758163137626	0	31.725127320852	43.4433959411843	40.8161159245834	0	0	15.7759652299088	17.3231118303536	0	0	72.7025139200901	0	0	31.725127320852	35.2568490295313	0	16.8110551591517	0	109.37	0	4.79453718407182	0	17.2482849449677	17.1122172193705	57.5496983900379	10.2027841682992	10.7639432194044	12.1327341369232	54.8064447058657	4.98397852094721	3.1895818073385	0	27.1358810741645	14.8941729523073	3.28168740796875	0.438350673730364	8.41664811201469	5.78489705741047	4.20150124928465	2.15727966578077	0.454545454545454	33	1	11	1	1	2	1	3	4	11	1	11	4	1	1	2	6	1.8397	125.0777	5.42021640338319
CHEMBL4292408	CN1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2)CC1	12.2550703776492	-0.3776792392922	12.2550703776492	0.038874970922242	0.15388222596521	531.661	494.365	531.295788044	206	0	0.242828618149209	-0.368964715456725	0.368964715456725	0.242828618149209	0.82051282051282	1.46153846153846	2.12820512820513	16.4669499820945	10.0991255434481	2.13871357915238	-2.33642000544387	2.23545417548373	-2.43980780314309	5.9048217544245	-0.12888948138029	1.24633964874001	1210.31064861868	27.4511722215599	22.3971350621892	22.3971350621892	18.9955349360909	13.4684554877348	13.4684554877348	9.80240592746126	9.80240592746126	6.79424924221192	6.79424924221192	4.45740773883808	4.45740773883808	-4.02	621120370.32852	27.9999098719123	14.2208322958672	8.76142970276621	228.963874170137	20.4333966697136	0	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	24.9743773827752	62.3538847077605	67.8431227568631	5.69392799484846	14.7963273929209	34.8248575637402	0	20.3479633708661	0	38.5249297375561	48.7601845451906	60.7941471877676	0	11.2573794865455	21.0135835369843	23.0104981050372	0	0	65.1161768625527	9.58907436814364	0	38.5249297375561	60.7941471877676	0	11.2573794865455	0	122.72	0	9.58907436814364	0	11.814359458703	25.2108041497645	68.0736425283409	5.68738627468356	11.6769401697343	30.331835342308	61.7144939681317	5.20725302477729	0	0	37.025685345512	14.7019779848885	6.22211274767957	0.105868411381927	17.817613485856	5.58846243906942	4.21517821558445	2.1564347033615	0.379310344827586	39	4	10	0	1	1	2	1	3	8	4	10	12	0	1	1	4	4.4235	153.1636	5.99139982823808
CHEMBL3627833	CN1CCN(c2nc3ccccc3c3c(=O)c4ccc(Cl)cc4sc23)CC1	13.4093687011842	0.059624223146049	13.4093687011842	0.059624223146049	0.354021545781501	395.915	377.771	395.085910876	136	0	0.196194490967929	-0.352840377590636	0.352840377590636	0.196194490967929	1.03703703703704	1.81481481481482	2.62962962962963	35.4956920551736	10.0873435117397	2.21291292868351	-2.33404917357363	2.36055082350663	-2.44469712932759	7.24825518807408	0.312176520629616	1.89991276655844	1245.07059254731	18.543241116511	14.9059808495104	16.4784063764566	13.1141935407296	8.99968386591987	10.1941449198568	7.0186750649284	8.50730968672363	5.26007088491729	6.64366799982915	3.7490184047775	5.23306341447574	-2.21	2352961.80888079	16.9270813381832	6.44366868309643	2.77589924156659	165.150230611779	9.79981946170096	5.81786277783503	5.42879039190054	0	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	29.8000410956173	31.3131402565236	46.6740272827903	15.6028448485502	0	59.8308017399511	0	9.88388825179769	0	0	38.126607337178	57.710530368945	0	0	10.328700122751	5.81786277783503	0	22.9377257681672	43.1105858581252	0	0	0	47.2591066633031	5.02263331374133	31.0752131939488	0	36.44	0	4.79453718407182	0	5.42879039190054	5.02263331374133	63.0721015954342	0	17.4031529463964	36.3982024107697	16.8474914443781	16.5849184111797	1.86618365247334	7.80812053826649	23.0012145123328	3.05815205107142	0.931421992665379	0.917384731670446	13.4288005261622	0	3.7971073388203	2.13605910098199	0.238095238095238	27	0	4	0	1	1	2	2	4	5	0	6	1	0	1	1	5	4.3681	115.622	5.1438755557577
CHEMBL4079206	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1	12.7870845581031	-0.760347134160266	12.7870845581031	0.035320382268134	0.532331317777166	462.329	441.161	461.079678132	162	0	0.196567323854636	-0.507373232421433	0.507373232421433	0.196567323854636	1.12903225806452	1.83870967741935	2.51612903225806	35.4968368467531	9.85100310098438	2.32398097546622	-2.33874962688258	2.4151544774166	-2.40105041508193	6.36816033960826	0.063032938692554	1.87062106866563	1216.5944255029	22.2837280925172	16.6787526752123	18.1906105672492	14.7569279508215	9.77332464710015	10.5292535931186	7.73906332361774	8.55346357709895	5.58667106987607	6.24584751195616	4.04185703959228	4.56528987872783	-2.51	7930472.46736927	21.711838887695	8.5533120621065	4.16451499264352	188.109670891363	24.6366428524259	28.2285154415493	5.42879039190054	0	0	0	4.79453718407182	0	0	0	29.2682468489266	44.2980243621068	45.7675661998738	6.1039663877483	19.7367331215755	46.3231643502398	0	4.89990973085048	0	18.4426940568357	20.1371847945023	67.4875799480315	0	11.4990236665678	5.42879039190054	0	11.4990236665678	23.201879780465	46.4606430976232	0	0	29.2258780713558	39.5435234634332	10.0452666274827	23.1212845697748	0	94.14	17.4506628258102	20.1141193685939	0	28.2285154415493	40.6825040456278	6.06636706846161	6.06636706846161	30.3511414190526	11.9475817135277	0	27.6190307175184	5.94761101662887	12.3846547860817	14.7717053053905	32.3476224327033	0.477459408788174	-0.850952253848177	7.48157194828791	2.97131223464286	1.12467738077711	1.89989329610323	0.260869565217391	31	3	6	0	1	1	2	1	3	6	3	8	3	0	1	1	4	4.4614	122.0654	5.52287874528034
CHEMBL4103469	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(F)c(F)c(F)c(F)c4F)oc23)[C@H](O)C1	13.9626685860287	-2.30864459098132	13.9626685860287	0.052761282862293	0.297819807622468	483.389	465.245	483.110513776	180	0	0.200064761287058	-0.507373232421433	0.507373232421433	0.200064761287058	0.970588235294117	1.58823529411765	2.20588235294118	19.1782027595828	9.85099873298356	2.32632383428799	-2.33874692643029	2.41507822937301	-2.4010507758301	5.89021978839054	0.063032355539246	1.88217307718258	1357.88931364491	24.8944585565264	17.5805952866711	17.5805952866711	16.005815510796	10.0962544207577	10.0962544207577	8.08731582174218	8.08731582174218	5.83072110500949	5.83072110500949	4.1401314270039	4.1401314270039	-3.44	27280940.6562919	23.7092766944018	8.72790725798044	3.90215782663155	188.330815452231	24.6366428524259	28.2285154415493	28.6976737560841	5.8172208410459	0	0	4.79453718407182	21.9520752383741	0	0	0	32.1652902251835	30.1588480806942	11.6674178794453	41.6888083599496	23.1212845697748	0	4.89990973085048	0	18.4426940568357	20.1371847945023	68.3293163203935	0	11.4990236665678	5.42879039190054	21.9520752383741	11.4990236665678	0	46.4606430976232	0	29.0861042052295	29.2258780713558	21.3444222580484	0	23.1212845697748	0	94.14	63.5992421893045	42.066194606968	0	28.8376996725911	19.0415981356725	18.2087542437571	0	7.04767198267719	4.89990973085048	0	4.41715093705335	73.7188096860556	0	14.5307146239855	30.9268286468576	-2.25371277885708	-12.7683205743335	1.79212900594963	0.788877921167091	0.809684037395492	1.78832276511306	0.260869565217391	34	3	6	0	1	1	2	1	3	6	3	11	3	0	1	1	4	3.8501	111.8354	5.69897000433602
CHEMBL4105395	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1	12.7325457497048	-0.735221858632892	12.7325457497048	0.002249082854242	0.588125124719298	427.884	405.708	427.118650484	156	0	0.196567323799974	-0.507373232421433	0.507373232421433	0.196567323799974	1.13333333333333	1.86666666666667	2.56666666666667	35.4956918881998	9.85100426460968	2.32367159553897	-2.33874531099955	2.41378114302498	-2.4010501946911	6.30126295513013	0.063032961424233	1.8356545166573	1168.91239920359	21.4134846045141	16.3781384713927	17.1340674174111	14.3294075958929	9.66169267978516	10.0396571527944	7.65528072819363	8.09171650866561	5.48275037506465	5.73472669040414	3.95870753875217	4.08469569642191	-2.8	5415893.61448079	20.4718740406123	8.14377006813376	3.9402921953095	177.806404664481	24.6366428524259	28.2285154415493	5.42879039190054	0	0	0	4.79453718407182	0	0	0	29.8096941339896	43.7854557469699	35.1814813944355	6.1039663877483	19.7367331215755	34.7222244600073	0	4.89990973085048	0	18.4426940568357	20.1371847945023	68.5313137027518	0	11.4990236665678	5.42879039190054	0	11.4990236665678	11.6009398902325	46.4606430976232	0	0	29.2258780713558	45.6098905318948	5.02263331374133	23.1212845697748	0	94.14	17.4506628258102	20.1141193685939	0	28.2285154415493	23.5516628342769	18.1745749660712	6.06636706846161	24.284774350591	24.0803158504509	0	16.0180908272859	5.95169956048263	5.90187227845486	14.7298383950305	32.0497667470131	0.895037930844209	-0.689542477357232	9.60719226094189	3.25769791214908	1.16348974347393	1.91072542674477	0.260869565217391	30	3	6	0	1	1	2	1	3	6	3	7	3	0	1	1	4	3.808	117.0554	4.50863830616573
CHEMBL4065874	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1	12.7383414168136	-0.737635421069765	12.7383414168136	0.005709614092551	0.588125124719298	427.884	405.708	427.118650484	156	0	0.196567323800023	-0.507373232421433	0.507373232421433	0.196567323800023	1.16666666666667	1.96666666666667	2.7	35.4956918929243	9.85100420740498	2.32368620591326	-2.33874537139427	2.41383825947312	-2.4010501640158	6.30258488030633	0.06303296273076	1.84845542158642	1186.16239920359	21.4134846045141	16.3781384713927	17.1340674174111	14.3294075958929	9.66169267978516	10.0396571527944	7.65873505188757	8.09517083235956	5.46141905725718	5.69651616004491	3.99507718712484	4.19380464153991	-2.8	5304726.89421356	20.4718740406123	8.14377006813376	3.9402921953095	177.806404664481	24.6366428524259	28.2285154415493	5.42879039190054	0	0	0	4.79453718407182	0	0	0	29.8096941339896	43.7854557469699	35.1814813944355	6.1039663877483	19.7367331215755	34.7222244600073	0	4.89990973085048	0	18.4426940568357	20.1371847945023	68.5313137027518	0	11.4990236665678	5.42879039190054	0	11.4990236665678	11.6009398902325	46.4606430976232	0	0	29.2258780713558	45.6098905318948	5.02263331374133	23.1212845697748	0	94.14	17.4506628258102	20.1141193685939	0	28.2285154415493	23.5516628342769	18.1745749660712	6.06636706846161	24.284774350591	24.0803158504509	0	16.0180908272859	5.95128991874528	6.00547631155635	14.7345175094477	32.0194633122224	0.843499553241016	-0.707162719669033	9.63771205607574	3.22325553124525	1.1599178676493	1.90980843726379	0.260869565217391	30	3	6	0	1	1	2	1	3	6	3	7	3	0	1	1	4	3.808	117.0554	5
CHEMBL4066369	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(F)c4)oc23)[C@H](O)C1	13.3872216868057	-0.764641593909271	13.3872216868057	0.04459850298144	0.612394280038693	411.429	389.253	411.148201024	156	0	0.196567323800072	-0.507373232421433	0.507373232421433	0.196567323800072	1.16666666666667	1.96666666666667	2.7	19.142147250479	9.85100389222381	2.32370018869382	-2.33874503231798	2.41368227741101	-2.40105017850239	5.88991490151195	0.063032846900566	1.84845542158642	1186.16239920359	21.4134846045141	16.3781384713927	16.3781384713927	14.3294075958929	9.66169267978516	9.66169267978516	7.65873505188757	7.65873505188757	5.46141905725718	5.46141905725718	3.99507718712484	3.99507718712484	-3.16	5304726.89421356	20.1265757678126	7.92984109224512	3.81404385934199	171.668673840526	24.6366428524259	34.0457362825952	5.42879039190054	0	0	0	4.79453718407182	4.39041504767482	0	0	18.2087542437571	43.7854557469699	30.1588480806942	6.1039663877483	24.1271481692503	23.1212845697748	0	4.89990973085048	0	18.4426940568357	20.1371847945023	69.3259012300563	0	11.4990236665678	5.42879039190054	4.39041504767482	11.4990236665678	0	46.4606430976232	0	5.8172208410459	29.2258780713558	45.6098905318948	0	23.1212845697748	0	94.14	17.4506628258102	24.5045344162688	0	34.0457362825952	30.6372374181451	6.06636706846161	24.2751213122187	18.2087542437571	11.9475817135277	0	4.41715093705335	19.2777477166621	0	14.6757873507175	31.315125802608	0.465533160922772	-1.26674365584948	8.28713335237204	2.90566293865266	1.11389551393464	1.89252448664651	0.260869565217391	30	3	6	0	1	1	2	1	3	6	3	7	3	0	1	1	4	3.2937	112.0034	5.15490195998574
CHEMBL4100359	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1	12.7053373015873	-0.721100118549614	12.7053373015873	0.014619604014445	0.632898710300397	393.439	370.255	393.157622836	150	0	0.196567323799974	-0.507373232421433	0.507373232421433	0.196567323799974	1.10344827586207	1.86206896551724	2.58620689655172	16.3413792683891	9.85100436829329	2.32358728458966	-2.33874498972964	2.41353872259054	-2.40105016823332	5.88987692231983	0.063032978642002	1.85977077036453	1119.55662940172	20.543241116511	16.0775242675731	16.0775242675731	13.9355607457755	9.56202684075759	9.56202684075759	7.51441310714726	7.51441310714726	5.41231777295047	5.41231777295047	3.94896613301022	3.94896613301022	-3.09	3812193.21790268	19.2361734643027	7.7342080553071	3.76743580091229	167.5031384376	24.6366428524259	28.2285154415493	5.42879039190054	0	0	0	4.79453718407182	0	0	0	36.4078554491419	31.6527216100466	30.1588480806942	6.1039663877483	19.7367331215755	23.1212845697748	0	4.89990973085048	0	18.4426940568357	20.1371847945023	69.5750474574721	0	11.4990236665678	5.42879039190054	0	11.4990236665678	0	46.4606430976232	0	0	29.2258780713558	51.6762576003564	0	23.1212845697748	0	94.14	17.4506628258102	20.1141193685939	0	22.4682680226749	24.28927693941	18.1745749660712	6.06636706846161	6.07602010683388	48.3554371626696	0	4.41715093705335	5.95403580876795	0	14.7103119826902	31.4061315502202	1.02950949837133	-0.613174476070399	12.045417719787	3.36408848196456	1.18618896122809	1.91749047304107	0.260869565217391	29	3	6	0	1	1	2	1	3	6	3	6	3	0	1	1	4	3.1546	112.0454	4.23657200643706
CHEMBL4074270	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1	12.7462109298452	-0.74072362635494	12.7462109298452	0.010350389126844	0.588125124719298	427.884	405.708	427.118650484	156	0	0.19656732382725	-0.507373232421433	0.507373232421433	0.19656732382725	1.16666666666667	1.93333333333333	2.66666666666667	35.4956921237047	9.85100374183054	2.32375750129632	-2.33874717033717	2.41413053355816	-2.4010502884493	6.31693404118021	0.063032958791424	1.86209094136636	1186.16239920359	21.4134846045141	16.3781384713927	17.1340674174111	14.3462443482985	9.66767574392887	10.0456402169381	7.62524244934657	8.03244257608718	5.50507617299914	5.84928222090487	3.98863133135903	4.18735878577411	-2.8	5501967.71682225	20.4718740406123	8.14377006813376	3.81461316570342	177.806404664481	24.6366428524259	28.2285154415493	5.42879039190054	0	0	0	4.79453718407182	0	0	0	29.8000410956173	43.7951087853421	35.1814813944355	6.1039663877483	19.7367331215755	34.7222244600073	0	4.89990973085048	0	18.4426940568357	20.1371847945023	68.5313137027518	0	11.4990236665678	5.42879039190054	0	11.4990236665678	11.6009398902325	46.4606430976232	0	0	29.2258780713558	45.6098905318948	5.02263331374133	23.1212845697748	0	94.14	17.4506628258102	20.1141193685939	0	28.2285154415493	23.5516628342769	18.1745749660712	6.06636706846161	18.2184072821294	30.1466829189125	0	16.0180908272859	5.95082341269841	6.17149405970751	14.7410086440404	31.9926177322025	0.753484453579753	-0.732063364959288	9.66858742663004	3.16770035830371	1.1554331710026	1.90869188457215	0.260869565217391	30	3	6	0	1	1	2	1	3	6	3	7	3	0	1	1	4	3.808	117.0554	4.76955107862173
CHEMBL4094775	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1	13.8706315489917	-0.772863203949063	13.8706315489917	0.029432109263459	0.612394280038693	411.429	389.253	411.148201024	156	0	0.196567323854408	-0.507373232421433	0.507373232421433	0.196567323854408	1.16666666666667	1.93333333333333	2.66666666666667	19.1421924599312	9.85100250366401	2.3237894452314	-2.33874569634053	2.41379579388616	-2.40105038188891	5.88998500834004	0.063032819904026	1.86209094136636	1186.16239920359	21.4134846045141	16.3781384713927	16.3781384713927	14.3462443482985	9.66767574392887	9.66767574392887	7.62524244934657	7.62524244934657	5.50507617299914	5.50507617299914	3.98863133135903	3.98863133135903	-3.16	5501967.71682225	20.1265757678126	7.92984109224512	3.69168920671633	171.668673840526	24.6366428524259	34.0457362825952	5.42879039190054	0	0	0	4.79453718407182	4.39041504767482	0	0	18.1991012053848	38.2316572936451	35.7222995723912	6.1039663877483	24.1271481692503	23.1212845697748	0	4.89990973085048	0	18.4426940568357	20.1371847945023	69.3259012300563	0	11.4990236665678	5.42879039190054	4.39041504767482	11.4990236665678	0	46.4606430976232	0	5.8172208410459	29.2258780713558	45.6098905318948	0	23.1212845697748	0	94.14	29.01739550014	24.5045344162688	0	22.4790036082654	30.6372374181451	6.06636706846161	24.284774350591	18.1991012053848	11.9475817135277	0	4.41715093705335	19.742089882325	0	14.6699864932462	31.2956253306167	0.151846936432977	-1.37128084558508	8.48331733757208	2.70481009200436	1.10142082532359	1.88885061473088	0.260869565217391	30	3	6	0	1	1	2	1	3	6	3	7	3	0	1	1	4	3.2937	112.0034	4.69897000433602
CHEMBL4084222	CN1CCc2c(c3ccccc3n2Cc2ccc(/C=C/C(=O)NO)cc2)C1	11.0929641966826	-0.532885775438604	11.0929641966826	0.532885775438604	0.426237937417014	361.445	338.261	361.179026976	138	0	0.266863337968828	-0.339788936547311	0.339788936547311	0.266863337968828	1.18518518518519	1.96296296296296	2.74074074074074	16.4667894868365	10.0504866183667	2.21475124496329	-2.23964655762454	2.3073755399065	-2.26974324216588	5.90390725194576	-0.123628983472685	1.64216504254399	1002.31983894602	18.8027541405048	15.3518188936062	15.3518188936062	13.1521983431904	9.14090268057067	9.14090268057067	7.06729361076614	7.06729361076614	5.2102482845988	5.2102482845988	3.84248323866515	3.84248323866515	-2.89	2238527.52306049	17.5201599274293	7.38587237146426	3.51739663869444	158.032886699894	9.46700937864183	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	42.4645694792313	35.8804136330637	48.7279638744271	0	10.0017902088491	22.8861247682664	0	14.947105976763	0	19.5103344347512	13.5924283885898	76.9912391244662	0	0	5.4800965981212	0	0	0	34.1738705213604	24.304871618823	0	22.3842824699395	54.6069566545268	0	16.9789450389149	0	57.5	5.90717972935151	4.79453718407182	0	0	0	31.6185423323607	33.7997760171574	11.5561167049551	12.1327341369232	52.9128837720887	5.20725302477729	2.44614996769037	0	13.470715116906	9.89905441614878	7.92416760633603	-0.532885775438604	16.8111073877103	4.05261619416086	2.91682291105226	2.17891884210066	0.227272727272727	27	2	5	0	1	1	2	1	3	4	2	5	4	0	0	0	4	3.1961	106.4832	5.77211329538633
CHEMBL2018302	CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1	11.4678818437676	-0.487610716871179	11.4678818437676	0.451173934207394	0.571539263426634	335.407	314.239	335.163376912	128	0	0.274133686162309	-0.339788936339781	0.339788936339781	0.274133686162309	1.16	1.92	2.68	16.467002863635	10.0505217517484	2.21590608614651	-2.23966240772242	2.3070275614747	-2.26995925880277	5.92885646476868	0.070608928396486	1.73304973847553	928.014303772963	17.3885405781318	14.1971183552269	14.1971183552269	12.169035095596	8.48021907804771	8.48021907804771	6.65417545381509	6.65417545381509	5.01084739789094	5.01084739789094	3.72522465150794	3.72522465150794	-2.63	859894.792042417	15.8720891437393	6.34951252863464	2.81494139761769	145.992605503285	9.46700937864183	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	30.331835342308	36.373676171456	48.2153952592902	0	10.0017902088491	16.8101046614326	0	14.947105976763	0	19.5103344347512	13.5924283885898	70.9152190176323	0	0	5.4800965981212	0	0	0	34.1738705213604	19.5103344347512	0	27.1788196540113	48.5309365476929	0	10.9029249320811	0	57.5	5.90717972935151	4.79453718407182	0	0	5.563451491697	31.6185423323607	22.1603044186265	17.6128307350444	12.1327341369232	40.7801496351655	5.20725302477729	2.40157509763165	0	13.8303911171097	10.0631460102694	7.36240317008383	-0.487610716871179	15.951652843917	1.04713812240282	2.83132114299908	2.16664987912428	0.25	25	2	5	0	1	1	2	1	3	4	2	5	3	0	0	0	4	2.7965	96.7727	5.06550154875643
CHEMBL4062520	CN1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)C1	13.6148955971277	-3.83348235281767	13.6148955971277	0.144942365835224	0.390771248665769	411.483	390.315	411.125277152	150	0	0.267930972212454	-0.30163550489234	0.30163550489234	0.267930972212454	1.17241379310345	1.96551724137931	2.75862068965517	32.233326011411	10.0539615803499	2.28778831780732	-2.23728201138453	2.33308259848231	-2.2830419134506	7.8977437273027	-0.123630558630434	1.86496427265852	1227.95210696532	20.5956473593183	15.8694569838112	16.685953564739	13.9130520314523	9.19115318836087	10.6312165171615	7.0815007810297	8.86818635314716	5.13348789538025	6.88093994808621	3.77175388892861	5.42789622014828	-2.94	4647315.99964509	19.3796230216904	7.47279944877709	3.46000024925719	168.428720477913	4.89990973085048	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	30.331835342308	42.4496962782899	36.6665067508983	10.412184193134	18.419587193178	32.909415921674	0	14.3524122372088	0	17.8610615043564	13.5924283885898	71.4277876327692	0	0	5.4800965981212	0	0	0	41.9969737661351	27.783406366318	0	16.8208309782425	59.5024401300445	0	16.9789450389149	0	91.64	15.9304708827591	13.2123341684008	0	4.89548347551778	24.0457302381518	29.2643802137567	21.5948896816538	18.1991012053848	31.3131402565236	4.89990973085048	5.20725302477729	28.6959871819098	0	13.5417289019724	9.55211203147933	4.59769220217621	-0.68717288023794	13.9620399887028	3.22943058336231	1.49534341189145	-1.80382808792302	0.190476190476191	29	2	7	0	1	1	2	1	3	6	2	8	4	0	0	0	4	2.3848	109.965	5.73518217699046
CHEMBL2425909	CN1C[C@@H](c2ccc(Cl)cc2Cl)[C@@]2(CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)[C@@]12C(=O)Nc1ccccc12	14.9429708014893	-1.19681652599311	14.9429708014893	0.053716301335349	0.309920946547663	586.346	562.154	584.059188728	194	0	0.250192129520714	-0.323793367209658	0.323793367209658	0.250192129520714	0.947368421052632	1.65789473684211	2.39473684210526	35.4990237033272	9.53102375325505	2.73503985513711	-2.48234865663105	2.66491280345079	-2.59579585293061	6.35794371035097	-0.14441798068054	1.61459417598214	1536.38247431778	26.8192619984499	20.5321984234863	23.5559142075601	18.1952685524471	12.4746990183936	13.9865569104305	10.2985025745049	11.9857743889301	8.5073678594461	9.63221573572955	7.06475019088235	8.06799866864555	-2.34	468706764.570604	25.9121653900993	9.39259034456472	3.54350149494165	241.063605373038	5.31678860400633	5.53892525238334	5.78324494636494	0	5.90717972935151	0	14.4889840989941	0	0	0	76.7355949032381	79.4179998140604	43.8040334734198	5.41499046939678	9.58907436814364	69.857590618164	0	4.89990973085048	5.41499046939678	30.7192961673228	18.9092169925961	103.017662944742	0	0	5.31678860400633	5.68738627468356	0	46.4037595609301	30.1827627951567	15.127999620527	5.41499046939678	41.8707253900304	66.2367752146854	20.0905332549653	6.07602010683388	0	49.41	10.9539157217801	9.58907436814364	0	17.6083307218778	50.6134889284962	23.2351108810036	0	24.2654682738464	54.4218042311312	5.31678860400633	46.4037595609301	0	25.6496442723221	31.1273568715569	5.08893918686597	1.4300166954408	-0.582444223667769	18.2884033622534	3.70798741461605	0.476019600711761	1.92518793101194	0.266666666666667	38	1	4	1	2	3	3	0	3	3	1	8	2	1	1	2	6	7.99980000000001	154.3127	4.59209945985737
CHEMBL2425994	CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@@]12C(=O)N(CN1CCCCC1)c1ccccc12	15.2072879301067	-1.21049385340556	15.2072879301067	0.037291141765348	0.330103566305762	581.707	544.411	581.285383864	222	0	0.25390188678256	-0.296621379478786	0.296621379478786	0.25390188678256	0.86046511627907	1.53488372093023	2.25581395348837	19.1435287440377	9.53088130691128	2.74575211827768	-2.48666488723418	2.6694571076438	-2.61570346545901	6.15915728710972	-0.146009210387119	1.42152488575324	1580.73355370416	29.7690094667557	24.5680378939663	24.5680378939663	20.8570645949955	15.4755258716183	15.4755258716183	12.640675620005	12.640675620005	10.3962399892612	10.3962399892612	8.56733440416143	8.56733440416143	-3.68	9061379115.01752	28.1115445251926	10.7932204219036	4.22978150664675	251.335237961013	0	17.1733669344751	5.78324494636494	0	5.90717972935151	0	24.2888035606951	8.78083009534964	0	0	48.8853911021573	105.349155871738	18.026113943771	17.7710679329795	18.3699044634933	23.4538310572339	0	9.79981946170096	5.41499046939678	49.9817610361008	38.2505421201645	106.694305508791	0	0	4.89990973085048	14.4682163700332	0	0	54.8408765267315	15.127999620527	17.0494321514886	61.1331902588084	78.3695093516086	0	6.07602010683388	0	43.86	10.9539157217801	8.78083009534964	9.58907436814364	29.2427724039696	31.628195370733	54.7297184303777	30.6862898967724	24.2654682738464	42.289070094208	9.79981946170096	0	27.858441794269	0	36.7815310304718	0	1.69797277657759	-1.07780519442331	20.5850382309446	7.14801521949892	2.87228859811676	1.96785087787793	0.388888888888889	43	0	5	1	3	4	3	0	3	4	0	7	4	1	2	3	7	6.50230000000001	163.336	4.6976690713156
CHEMBL2425995	CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12	15.189503378716	-1.24174385340556	15.189503378716	0.057291141765348	0.38806005383305	583.679	548.399	583.26464842	222	0	0.253901907371727	-0.378790367093928	0.378790367093928	0.253901907371727	0.930232558139535	1.6046511627907	2.32558139534884	19.143529760572	9.53088232653428	2.74578470763648	-2.48660911532353	2.66930878461815	-2.61683179631611	6.1591548496198	-0.146081552001867	1.42152488575324	1584.57106066084	29.7690094667557	24.2691794032436	24.2691794032436	20.8570645949955	15.0528761408079	15.0528761408079	12.192387883921	12.192387883921	10.0512615436742	10.0512615436742	8.20909772285157	8.20909772285157	-3.72	9061379115.01752	28.0738839915594	10.7711042876223	4.2191514322953	250.083841076123	4.73686295380005	17.1733669344751	5.78324494636494	0	5.90717972935151	0	24.2888035606951	8.78083009534964	0	0	42.4645694792313	79.4179998140604	31.1156267555961	30.9848318620053	23.1067674172933	23.4538310572339	0	9.79981946170096	5.41499046939678	30.7192961673228	51.4643060491904	106.694305508791	0	0	4.89990973085048	14.4682163700332	0	0	68.0546404557573	19.864862574327	17.0494321514886	41.8707253900304	78.3695093516086	0	6.07602010683388	0	53.09	10.9539157217801	8.78083009534964	9.58907436814364	29.2427724039696	51.2627809226848	35.4672535615997	24.2654682738464	24.2654682738464	42.289070094208	9.79981946170096	4.73686295380005	33.4044375017617	0	36.5285051912717	0	1.52507292125599	-1.17663810258657	20.3947731570211	3.65663152799381	3.55270025873764	1.94785087787793	0.371428571428571	43	0	6	1	3	4	3	0	3	5	0	8	4	1	2	3	7	5.34860000000001	160.304	4.70996538863748
CHEMBL2425989	CN1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)N(CN1CCCCC1)c1ccccc12	15.2203069956939	-1.04844305083144	15.2203069956939	0.068996021248005	0.365090223455863	545.727000000001	506.415	545.304227488	210	0	0.253901886782341	-0.296621379478786	0.296621379478786	0.253901886782341	0.829268292682927	1.51219512195122	2.26829268292683	16.1606076322347	9.53092276371526	2.74551391887344	-2.48665221213426	2.66910636157751	-2.61568646514422	6.15911711657648	-0.14600867262033	1.42779340474711	1478.93011505879	28.0285224907496	23.9668094863271	23.9668094863271	20.0693708947608	15.2761941935632	15.2761941935632	12.3589403779123	12.3589403779123	10.2553747850328	10.2553747850328	8.54785159267754	8.54785159267754	-3.54	4498133356.89248	26.3646285956439	10.3794287726801	3.89288591581609	243.00416715516	0	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	0	85.283593512927	81.0836875978911	18.026113943771	17.7710679329795	9.58907436814364	23.4538310572339	0	9.79981946170096	5.41499046939678	49.9817610361008	38.2505421201645	107.192597963623	0	0	4.89990973085048	5.68738627468356	0	0	54.8408765267315	15.127999620527	5.41499046939678	61.1331902588084	90.5022434885318	0	6.07602010683388	0	43.86	10.9539157217801	0	9.58907436814364	17.6083307218778	19.6342692177377	53.882001337521	19.262464868778	0	41.2981121416201	71.4544480989049	0	0	0	37.1014291648707	0	3.04506835843982	0.125845878474846	28.9155806843729	7.97717711137502	3.25927033811798	2.0756284643487	0.388888888888889	41	0	5	1	3	4	3	0	3	4	0	5	4	1	2	3	7	6.22410000000001	163.42	4.50017550416042
CHEMBL2425990	CN1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12	15.2037780700741	-1.07969305083144	15.2037780700741	0.028179694717393	0.427198114564373	547.699	510.403	547.283492044	210	0	0.253901907371508	-0.378790367093928	0.378790367093928	0.253901907371508	0.902439024390244	1.58536585365854	2.34146341463415	16.4776204467726	9.53092378506494	2.74554650599365	-2.48659645063015	2.66895888757606	-2.61681523556298	6.15911469121233	-0.14608102067245	1.42779340474711	1482.76762201548	28.0285224907496	23.6679509956044	23.6679509956044	20.0693708947608	14.8535444627528	14.8535444627528	11.9106526418282	11.9106526418282	9.91039633944581	9.91039633944581	8.18961491136767	8.18961491136767	-3.58	4498133356.89248	26.3271609111437	10.3571272624701	3.88253741572183	241.752770270271	4.73686295380005	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	0	78.8627718900009	55.152531540214	31.1156267555961	30.9848318620053	14.3259373219437	23.4538310572339	0	9.79981946170096	5.41499046939678	30.7192961673228	51.4643060491904	107.192597963623	0	0	4.89990973085048	5.68738627468356	0	0	68.0546404557573	19.864862574327	5.41499046939678	41.8707253900304	90.5022434885318	0	6.07602010683388	0	53.09	10.9539157217801	0	9.58907436814364	17.6083307218778	32.8480331467636	53.882001337521	0	0	53.4308462785434	59.3217139619817	4.73686295380005	5.5943731822571	0	36.8484033256706	0	2.87216850311821	0.045029551944234	28.7072990288167	4.32721590063176	4.0498820432126	2.0556284643487	0.371428571428571	41	0	6	1	3	4	3	0	3	5	0	6	4	1	2	3	7	5.07040000000001	160.388	4.57332611197863
CHEMBL2425905	CN1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@@]12C(=O)N(CN1CCCCC1)c1ccccc12	15.1197705918787	-1.01380964191232	15.1197705918787	0.033353227093307	0.350977212944069	557.785	522.505	557.21706936	202	0	0.253902449942252	-0.296621375635615	0.296621375635615	0.253902449942252	0.948717948717949	1.74358974358974	2.51282051282051	32.134654663363	9.53899905320369	2.74748784474653	-2.48413994313477	2.6727586788727	-2.61535150320669	7.10521284543392	-0.14596632850562	1.42425359459396	1408.78487443587	26.6143089283765	22.4739049904963	24.1068981523518	19.0693708947608	14.2451634022951	16.0044690248049	11.5684123271552	13.5269569434801	9.659262542551	11.4645632580442	8.08961058728893	9.68270639843719	-2.58	1906764149.22658	25.391930856452	9.8050363771341	3.62822381993424	238.284893695983	0	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	22.6735717558695	36.7526569652341	92.8496442923522	27.7804083311736	17.7710679329795	9.58907436814364	46.1274028131034	0	9.79981946170096	5.41499046939678	49.9817610361008	38.2505421201645	80.1819124977936	0	0	4.89990973085048	5.68738627468356	0	22.6735717558695	54.8408765267315	15.127999620527	5.41499046939678	59.7605816628171	64.864166618694	0	6.07602010683388	0	43.86	10.9539157217801	0	9.58907436814364	17.6083307218778	13.2134475948117	54.0530671707543	24.1396120624793	22.6735717558695	23.0990109362353	64.0154724344519	0	0	3.38665232674845	39.1921957982332	4.16743599573522	1.00460924100918	0.225377115352313	16.6879908820563	8.09847185108023	3.32161774930468	2.08231570714706	0.4375	39	0	5	1	3	4	1	2	3	6	0	7	4	1	2	3	7	6.34710000000001	159.174	4.66374044798581
CHEMBL2425906	CN1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12	15.0885205918787	-1.04505964191232	15.0885205918787	0.043955157680356	0.411925730751351	559.757	526.493	559.196333916	202	0	0.253902470531419	-0.378790367093928	0.378790367093928	0.253902470531419	1.02564102564103	1.82051282051282	2.58974358974359	32.1346546992053	9.53900014314834	2.74751990307784	-2.48408173893038	2.67261463097456	-2.61648830823823	7.10521244125583	-0.146038799760595	1.42425359459396	1412.44990131171	26.6143089283765	22.1750464997736	23.8080396616291	19.0693708947608	13.8225136714847	15.5818192939945	11.1201245910712	13.0786692073961	9.31428409696403	11.1195848124572	7.73137390597907	9.32446971712733	-2.62	1906764149.22658	25.3545815350496	9.78317316624434	3.61822781741996	237.033496811094	4.73686295380005	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	22.6735717558695	30.331835342308	66.918488234675	40.8699211429987	30.9848318620053	14.3259373219437	46.1274028131034	0	9.79981946170096	5.41499046939678	30.7192961673228	51.4643060491904	80.1819124977936	0	0	4.89990973085048	5.68738627468356	0	22.6735717558695	68.0546404557573	19.864862574327	5.41499046939678	40.498116794039	64.864166618694	0	6.07602010683388	0	53.09	10.9539157217801	0	9.58907436814364	17.6083307218778	32.8480331467636	47.6322455478283	4.8771471937013	22.6735717558695	23.0990109362353	64.0154724344519	4.73686295380005	5.58286849357607	3.3625593562269	38.9108067138867	4.1467127873197	0.860072630834041	0.144560788821701	16.5425419870699	4.42690993565317	4.12731826613147	2.06231570714706	0.419354838709678	39	0	6	1	3	4	1	2	3	7	0	8	4	1	2	3	7	5.19340000000001	156.142	4.52186657189948
CHEMBL3781474	CN1c2c(c3cc(-c4cnc5ccccc5c4)ccc3oc2=O)N(c2ccc(C(C)(C)C#N)cc2)C1(C)OC(C)(C)C	13.5549248863698	-1.05920711823016	13.5549248863698	0.420803445734227	0.207477826313683	558.682	524.41	558.263090948	212	0	0.361882758035731	-0.421081024905736	0.421081024905736	0.361882758035731	0.928571428571429	1.64285714285714	2.33333333333333	16.5583330224561	9.86141241577898	2.50889178701251	-2.4442489411952	2.5182020048876	-2.56730829382424	6.03812025124502	-0.11310717511595	1.60415339241438	1946.97072208622	30.0263687796364	25.0191527528566	25.0191527528566	19.8204655425519	14.0440575453892	14.0440575453892	12.5408167857815	12.5408167857815	8.00129149900067	8.00129149900067	5.82649101848645	5.82649101848645	-4.67	2122081577.9557	27.4974390897479	9.43431281968608	4.39539386368954	245.129231856311	14.0539236217039	5.58302014164224	5.68738627468356	5.84892037695682	0	5.62558631907799	9.88388825179769	4.79453718407182	5.26189155473849	0	36.3982024107697	82.1437913926168	42.191538949291	28.2893495854726	9.1540138908534	38.9343281122388	5.26189155473849	4.98397852094721	0	58.407384855481	16.8474914443781	94.9768233879992	0	17.1961242961863	15.4254057807789	17.0621588240507	0	0	23.4816216915649	10.1518534231968	11.3311128675308	47.1058746898407	88.2049365142776	0	32.9990722715821	0	82.6	22.4905479764153	10.0564287388103	0	0	16.9577926910094	38.6668898963204	0	0	120.350519167901	28.0858437015132	9.1540138908534	12.6334921592219	0	22.1423636430733	11.5255915370287	4.5801433621702	-1.05920711823016	26.2772772022339	1.8702679829925	11.7546826518353	1.85872191300763	0.285714285714286	42	0	7	0	1	1	3	2	5	7	0	7	4	0	0	0	6	7.88608000000001	168.087	4.74472749489669
CHEMBL4212901	CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2C1C[N+](=O)[O-])OCO3	11.522291687923	-0.485950963718821	11.522291687923	0.119780161350327	0.485303169576502	392.367	376.239	392.100836232	146	0	0.230818806787449	-0.453581780250744	0.453581780250744	0.230818806787449	1	1.72413793103448	2.55172413793103	16.7015205749007	9.85192635649223	2.38182247683566	-2.36527347414276	2.53851660577251	-2.33305633220831	6.05343469876132	-0.482847086374592	1.66347452113842	1207.73096940931	19.6979416548903	15.5066891616701	15.5066891616701	14.1141935407296	9.25458370847487	9.25458370847487	7.29093150694616	7.29093150694616	5.82781089523862	5.82781089523862	4.55920342221547	4.55920342221547	-3.68	10353344.9924684	16.2904262710507	5.66456822069208	2.19351469976513	164.844369279422	23.8473615460507	6.04184082914796	22.9980473331356	20.1306410181122	0	0	10.1143182687656	0	0	0	12.1327341369232	35.2151439800082	28.4841102293536	5.68738627468356	23.8707628640179	16.4598347036132	0	0	0	6.04184082914796	32.0782227316399	52.0759721712322	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	32.1016240496071	0	10.1143182687656	11.605292320845	36.3982024107697	0	21.8993514123236	0	83.3	6.04184082914796	10.1143182687656	0	25.0539520669299	22.9980473331356	33.1501891787041	0	0	48.3457841242973	0	18.9474518152002	22.3036694165856	0	13.2007497902998	13.4758205732426	3.64475809922735	2.61006629785625	11.3130120412362	0	0.067831283441854	1.88409249811036	0.238095238095238	29	0	8	0	3	3	3	0	3	7	0	8	2	0	0	0	6	3.7318	104.6354	5.79588001734408
CHEMBL4204711	CN1c2c(ccc3ccccc23)-c2ccccc2C1C[N+](=O)[O-]	11.1773474111867	-0.250457294028723	11.1773474111867	0.101017337490552	0.524326821868488	304.349	288.221	304.121177752	114	0	0.227608726275905	-0.360314868955083	0.360314868955083	0.227608726275905	1	1.73913043478261	2.56521739130435	16.6277729054941	9.86268473665661	2.32282393987397	-2.36087726282842	2.46543430665852	-2.32963101329302	6.0346588107029	-0.482830531311818	2.03843025182505	920.141605258039	15.9743270157587	12.7688835142001	12.7688835142001	11.1647037979465	7.62270298664493	7.62270298664493	5.91212774612038	5.91212774612038	4.65277381191229	4.65277381191229	3.61180937265877	3.61180937265877	-2.88	267742.934206101	13.7603060308186	5.08973604329575	2.06293998912716	133.67196643966	4.89990973085048	6.04184082914796	0	6.54475640591258	0	0	10.1143182687656	0	0	0	60.6636706846161	16.5131271978588	22.9206587376567	5.68738627468356	4.92331104881767	16.4598347036132	0	0	0	6.04184082914796	18.4923381194402	76.3414404450787	0	11.126902983394	4.89990973085048	5.68738627468356	0	0	18.5157394374074	0	10.1143182687656	11.605292320845	60.6636706846161	0	21.8993514123236	0	46.38	0	10.1143182687656	0	17.5099082838782	0	33.1501891787041	0	0	37.3795073249852	35.2317450731585	0	0	0	13.0075760582011	13.4622411186697	4.3358630952381	0	20.174920398715	0	-0.101017337490552	1.95375	0.157894736842105	23	0	4	0	1	1	3	0	3	3	0	4	2	0	0	0	4	4.2744	92.3894	5.02227639471115
CHEMBL2171759	CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21	13.616368296736	-0.404874293725755	13.616368296736	0.14837653271185	0.662398836142215	337.354	321.226	337.122654972	126	0	0.257527747121496	-0.50794138790894	0.50794138790894	0.257527747121496	1.24	2.08	2.92	19.142145936484	9.95731761270606	2.41125127396816	-2.45600133467924	2.42879291925719	-2.50623318184912	6.02281228576133	0.063376639289375	1.72450283065438	1042.57039595312	17.2921642609544	13.5835189966734	13.5835189966734	12.0417138956582	8.21206218461086	8.21206218461086	6.64170720642779	6.64170720642779	5.2755665281669	5.2755665281669	4.14555064020749	4.14555064020749	-3.02	921356.772335855	14.3337677173357	4.75238463562017	1.84633043441893	142.833329138808	19.8903253774889	17.7325082864643	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	0	48.3824755253927	24.4953533206708	16.944765761229	14.2914796265873	22.4974909361161	0	9.88388825179769	0	12.5865972350605	18.4923381194402	59.036254230058	0	5.74951183328391	4.89990973085048	10.0778013223584	5.74951183328391	0	34.4900237645797	6.42082162292601	5.8172208410459	27.7811437744488	36.3982024107697	0	10.9029249320811	0	59.57	5.8172208410459	14.2914796265873	0	17.8224671747699	18.5290295205356	27.8476906933101	12.1327341369232	23.0990109362353	18.0139487819893	4.98397852094721	0	13.616368296736	0	20.1019385917947	10.7949589255747	4.1420348324515	-0.32581974598073	9.59973930602493	0.4335511148904	0.554963151927438	1.91559885991434	0.210526315789474	25	2	5	0	2	2	2	1	3	3	2	6	0	0	0	0	5	3.1595	92.248	4.03479829897409
CHEMBL2171781	CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21	13.6022191623946	-0.377536522069801	13.6022191623946	0.100086923658352	0.688658427068061	321.355	305.227	321.127740352	120	0	0.257527747121242	-0.35489202760072	0.35489202760072	0.257527747121242	1.20833333333333	2.04166666666667	2.91666666666667	19.1421452921639	9.95825671598086	2.41025531789036	-2.45601545029593	2.42392734477934	-2.50623200398789	6.02238395307033	0.06337887684279	1.73170386064155	993.440625715982	16.4219207729514	13.2136556703631	13.2136556703631	11.6478670455408	8.07777178433792	8.07777178433792	6.45740426217631	6.45740426217631	5.19947979515876	5.19947979515876	4.10990754169642	4.10990754169642	-2.82	655801.594711738	13.6036931740397	4.59831271473491	1.6395887327808	138.039095386612	14.7837979826482	11.9829964531804	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	18.1991012053848	36.2497413884695	24.4953533206708	16.944765761229	9.18495223174664	22.4974909361161	0	9.88388825179769	0	12.5865972350605	18.4923381194402	65.1026212985196	0	0	4.89990973085048	10.0778013223584	0	0	29.383496369739	6.42082162292601	5.8172208410459	27.7811437744488	42.4645694792313	0	10.9029249320811	0	39.34	0	9.18495223174664	0	17.8901761825319	12.1082078976096	23.3188366100743	23.082409843085	6.06636706846161	24.0803158504509	22.0166223887209	0	13.6022191623946	0	20.2831068121693	1.22027966742252	4.64157958553792	-0.477623445728153	12.6685943973421	0.631196617535903	0.637540627362056	1.95977324263039	0.210526315789474	24	1	4	0	2	2	2	1	3	2	1	5	0	0	0	0	5	3.4539	90.5832	4.46597389394387
CHEMBL81925	CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21	12.9068846056941	-0.047638888888889	12.9068846056941	0.047638888888889	0.691812251410859	303.365	286.229	303.137162164	114	0	0.257420808167199	-0.354892027600925	0.354892027600925	0.257420808167199	1.08695652173913	1.8695652173913	2.78260869565217	16.1546557807265	9.95936006513883	2.40653409795097	-2.45589839886754	2.42106965257401	-2.50549625840435	6.02180021626159	0.063446993835478	1.74731498558935	942.692650662389	15.5516772849483	12.9130414665435	12.9130414665435	11.2540201954235	7.97810594531035	7.97810594531035	6.313082317436	6.313082317436	5.14492983244354	5.14492983244354	4.08483465283131	4.08483465283131	-2.75	466455.397087259	12.7603624189606	4.38221410568585	1.57795578588523	133.873559983686	14.7837979826482	6.16577561213453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	30.331835342308	30.1833743200078	24.4953533206708	16.944765761229	4.79453718407182	22.4974909361161	0	9.88388825179769	0	12.5865972350605	18.4923381194402	65.3517675259353	0	0	4.89990973085048	5.68738627468356	0	0	29.383496369739	6.42082162292601	0	27.7811437744488	48.5309365476929	0	10.9029249320811	0	39.34	0	4.79453718407182	0	12.072955341486	0	35.4270445076839	10.9496757061618	0	35.2317450731585	35.1306614398597	0	0	0	20.666910824515	1.27949777441841	5.45723056815319	0.132413076341648	16.2772988053246	0.852751558956916	0.760934429327287	2.07296296296296	0.210526315789474	23	1	4	0	2	2	2	1	3	2	1	4	0	0	0	0	5	3.3148	90.6252	4.85480359388582
CHEMBL4084559	CN1c2ccccc2C(=O)N2CCc3c(n(CCCCCCO)c4ccccc34)C21	13.3314232767724	-0.068526103342572	13.3314232767724	0.068526103342572	0.623044393278853	403.526	374.294	403.225977168	156	0	0.257420906108567	-0.396376569305939	0.396376569305939	0.257420906108567	1	1.76666666666667	2.63333333333333	16.2499934541674	9.95684943311368	2.41996314803291	-2.46426398572303	2.43943520023336	-2.51166109581395	6.02261315538309	0.062913338801651	1.59798704184118	1087.18730571725	20.6645614600706	17.5501093446627	17.5501093446627	14.7195453528128	11.057775072844	11.057775072844	8.4206711931032	8.4206711931032	6.69444354790496	6.69444354790496	5.28476568132542	5.28476568132542	-2.79	13307498.3707675	19.1900031640628	7.80082931102944	2.91393897955183	177.067417908857	19.473446504333	6.16577561213453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	43.1734785881601	43.0250175658599	37.6469916910963	16.944765761229	9.90106457891253	22.4974909361161	0	9.46700937864183	0	44.8146401326772	25.0992200839532	65.3517675259353	0	0	4.89990973085048	5.68738627468356	0	0	40.6800268559367	12.9655780288386	0	53.4644302661529	48.5309365476929	0	10.9029249320811	0	48.71	0	4.79453718407182	0	18.679837305999	0	56.4444586928358	22.1603044186265	0	23.0990109362353	46.8465167036271	5.10652739484071	2.45650037792895	0	17.6525290091633	10.3858108903675	5.74086376905055	0.13805733089328	16.6241806751506	4.93115785221051	1.95850436861745	2.11239572661786	0.4	30	1	5	0	2	2	2	1	3	4	1	5	6	0	0	0	5	4.3409	119.8183	4.66796572297248
CHEMBL4092295	CN1c2ccccc2C(=O)N2CCc3c(n(CCCO)c4ccccc34)C21	13.1968571271101	-0.109034391534392	13.1968571271101	0.109034391534392	0.779519505871871	361.445	338.261	361.179026976	138	0	0.257420906108647	-0.39630627032695	0.39630627032695	0.257420906108647	1.11111111111111	1.88888888888889	2.74074074074074	16.2500959126634	9.95710052064275	2.41977881928077	-2.46414270118465	2.43837113098081	-2.51173974357252	6.02259089456764	0.062872899740015	1.74750269891397	1039.21396841474	18.543241116511	15.4287890011031	15.4287890011031	13.2195453528128	9.55777507284398	9.55777507284398	7.36001102132338	7.36001102132338	5.94444354790496	5.94444354790496	4.77831617110082	4.77831617110082	-2.79	3074372.38591809	16.3884883993435	6.13202229109775	2.2441939044416	157.972591565667	19.473446504333	6.16577561213453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	30.331835342308	36.6041959429338	37.6469916910963	16.944765761229	9.90106457891253	22.4974909361161	0	9.46700937864183	0	25.5521752638991	25.0992200839532	65.3517675259353	0	0	4.89990973085048	5.68738627468356	0	0	40.6800268559367	12.9655780288386	0	34.2019653973748	48.5309365476929	0	10.9029249320811	0	48.71	0	9.90106457891253	0	18.679837305999	6.42082162292601	30.7611722011317	22.1603044186265	0	29.1653780046969	40.7801496351655	0	2.31490740740741	0	17.421107882968	10.6779193421451	5.48228258587386	0.109550290795331	16.3302505351824	1.45277171516755	1.63572452302521	2.07548571743512	0.318181818181818	27	1	5	0	2	2	2	1	3	4	1	5	3	0	0	0	5	3.1706	105.9673	4.56447414850135
CHEMBL4071502	CN1c2ccccc2C(=O)N2CCc3c(n(CCCOCCCO)c4ccccc34)C21	13.3431525365236	-0.102909922986131	13.3431525365236	0.102909922986131	0.595024646841242	419.525	390.293	419.220891788	162	0	0.257420906108647	-0.396286308100741	0.396286308100741	0.257420906108647	1.06451612903226	1.83870967741935	2.70967741935484	16.4737213237608	9.95709443531541	2.42010278083125	-2.46420694952838	2.43876135223063	-2.51176310567942	6.022617920645	0.062742661400564	1.54183501880815	1106.58532670994	21.3716682412572	17.9583576351266	17.9583576351266	15.2195453528128	11.1351253420336	11.1351253420336	8.32593684761245	8.32593684761245	6.52179381709459	6.52179381709459	5.14289115570364	5.14289115570364	-2.83	21696461.1647626	20.0938891461848	8.36306228393064	3.30478080070095	182.180963138363	24.2103094581331	6.16577561213453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	30.331835342308	43.0250175658599	50.8607556201221	16.944765761229	14.6379275327126	22.4974909361161	0	9.46700937864183	0	31.9729968868251	38.312984012979	65.3517675259353	0	0	4.89990973085048	5.68738627468356	0	0	53.8937907849626	17.7024409826386	0	40.6227870203008	48.5309365476929	0	10.9029249320811	0	57.94	0	4.79453718407182	0	18.679837305999	19.6345855519518	37.1819938240577	22.1603044186265	0	29.1653780046969	40.7801496351655	9.84339034864076	8.06892559532486	0	17.6205828786483	10.218769588368	5.58800409540874	0.118974947227563	16.4885312373685	2.3244730989445	2.9764528291697	2.09528572953991	0.4	31	1	6	0	2	2	2	1	3	5	1	6	7	0	0	0	5	3.5773	121.4033	4.70202075584064
CHEMBL4093276	CN1c2ccccc2C(=O)N2CCc3c(n(CCO)c4ccccc34)C21	13.1313015715545	-0.138796296296296	13.1313015715545	0.075478158856135	0.775461062835087	347.418	326.25	347.163376912	132	0	0.257420906151687	-0.394519750453281	0.394519750453281	0.257420906151687	1.11538461538462	1.88461538461538	2.73076923076923	16.2512350070425	9.95733858535044	2.41971846707331	-2.4638188640031	2.43704266050316	-2.51204942010131	6.02258279328794	0.062837483680013	1.77980525551889	1023.26813879094	17.8361343353245	14.7216822199165	14.7216822199165	12.7195453528128	9.05777507284398	9.05777507284398	7.00645763073011	7.00645763073011	5.72821578188812	5.72821578188812	4.64949160997375	4.64949160997375	-2.79	1869190.53728136	15.463762607814	5.60788619093587	1.91780967284464	151.60764945127	19.473446504333	6.16577561213453	0	0	5.90717972935151	0	4.79453718407182	0	0	0	30.331835342308	30.1833743200078	31.0401097265834	23.5516477257419	9.90106457891253	22.4974909361161	0	9.46700937864183	0	19.1313536409731	25.0992200839532	65.3517675259353	0	0	4.89990973085048	5.68738627468356	0	0	40.6800268559367	12.9655780288386	0	27.7811437744488	48.5309365476929	0	10.9029249320811	0	48.71	0	9.90106457891253	0	18.679837305999	13.0895128118252	28.8822881017713	10.9496757061618	0	35.2317450731585	34.7137825667039	0	2.19365740740741	0	17.2968788580247	10.8876037853541	5.29742192092887	0.092735733182162	16.1584277769622	0.701007416855631	1.31771116780045	2.0545559334845	0.285714285714286	26	1	5	0	2	2	2	1	3	4	1	5	2	0	0	0	5	2.7805	101.3503	4.90974194706868
CHEMBL3936214	CNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)ccn1	12.1837457281929	-0.27650355249408	12.1837457281929	0.06357196789733	0.440515698323021	437.293	420.157	436.042254504	140	0	0.269257548138884	-0.45723884370188	0.45723884370188	0.269257548138884	1	1.71428571428571	2.39285714285714	79.91873124909	10.096743709806	2.06553397503526	-2.06764909155796	2.22109542776285	-2.18457691699582	9.10299839996327	0.095683666975312	1.65595488760823	1012.71167588331	19.9325106525018	15.0554764393659	16.6414729784806	13.5460451933078	8.49006125466205	9.2830595242194	5.83148315529782	6.74715868408951	3.86280158378073	4.39146709681897	2.39224448815232	2.65657724467144	-3.25	2326400.55113396	19.5098916935977	9.10147392290249	5.14183015318463	170.754346271214	10.0536515578064	17.1929516614163	5.78324494636494	0	5.90717972935151	0	14.5730528890909	0	0	0	34.1386981417064	54.1040410777621	29.3470536302813	0	14.3259373219437	33.6963886804997	0	10.3007671249535	0	0	7.04767198267719	94.2300848571379	0	11.4990236665678	10.0536515578064	0	11.4990236665678	15.9299438979493	23.7220751793408	0	0	26.4099053463861	77.4092538788955	0	6.07602010683388	0	68.29	0	9.58907436814364	0	17.3843526705649	17.0624751582648	10.0361710075294	12.272863678447	49.5218945002807	24.2654682738464	26.2307110229029	4.73686295380005	6.69010842111811	3.35079328817719	27.8266543255393	2.52297171839044	1.78574844447856	0.792101335173795	17.7559251359448	4.81213894172064	0	1.5468917227905	0.045454545454546	28	1	5	0	0	0	2	1	3	4	1	6	6	0	0	0	3	4.89210000000001	111.6497	5.44855000202713
CHEMBL3957826	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)ccn1	12.6048256288318	-0.305294704629827	12.6048256288318	0.179522257160695	0.387924165988844	448.475	424.283	448.163436488	170	0	0.269257548138884	-0.492692398883869	0.492692398883869	0.269257548138884	0.878787878787879	1.54545454545455	2.12121212121212	16.5303467324102	10.0833978473887	2.12412845041249	-2.12339285112042	2.38096081057899	-2.1846011136663	6.06485181988013	0.095679237805477	1.72050704437942	1146.76470121215	23.7943179720676	18.747556299369	18.747556299369	15.981426805736	9.97152965857815	9.97152965857815	6.73860518747329	6.73860518747329	4.67985317538704	4.67985317538704	3.01594510771125	3.01594510771125	-4.33	24552787.2515871	23.3355724574812	10.8096070002514	5.67746507328735	191.322260697283	24.2642404192065	17.1929516614163	17.2822686129328	5.74951183328391	5.90717972935151	0	14.5730528890909	0	0	0	6.07602010683388	54.1040410777621	24.8743341144489	21.3293926238326	28.5365261833438	17.7664447825503	0	10.3007671249535	0	0	28.3770646065098	77.6246312043823	0	28.7475591664195	24.2642404192065	0	28.7475591664195	0	45.0514678031735	0	0	26.4099053463861	60.8038002261398	0	6.07602010683388	0	95.98	0	9.58907436814364	0	17.3843526705649	34.3110106581165	5.563451491697	46.7162953534183	48.5405895860652	0	10.3007671249535	18.9474518152002	21.7429460140105	0	28.3158397772731	2.51330373434404	1.46570257285104	1.98478369735413	13.3834210844999	4.63423434024714	0	6.12643544608679	0.16	33	1	8	0	0	0	2	1	3	7	1	8	9	0	0	0	3	4.1554	123.6057	5.5016894462104
CHEMBL3974240	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(Br)cc3)cc2)ccn1	12.3176476557908	-0.288003983557448	12.3176476557908	0.096960200702309	0.440515698323021	437.293	420.157	436.042254504	140	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	1	1.71428571428571	2.39285714285714	79.91873124909	10.0933541572634	2.07355033094363	-2.06968852307831	2.22042762510363	-2.18460105416276	9.10299806358852	0.095680582898425	1.66697323971435	1012.71167588331	19.9325106525018	15.0554764393659	16.6414729784806	13.5460451933078	8.49006125466205	9.2830595242194	5.83148315529782	6.74715868408951	3.86280158378073	4.39146709681897	2.39224448815232	2.65657724467144	-3.25	2329431.7718194	19.5098916935977	9.10147392290249	5.14183015318463	170.754346271214	10.0536515578064	17.1929516614163	5.78324494636494	0	5.90717972935151	0	14.5730528890909	0	0	0	34.1386981417064	54.1040410777621	29.3470536302813	0	14.3259373219437	33.6963886804997	0	10.3007671249535	0	0	7.04767198267719	94.2300848571379	0	11.4990236665678	10.0536515578064	0	11.4990236665678	15.9299438979493	23.7220751793408	0	0	26.4099053463861	77.4092538788955	0	6.07602010683388	0	68.29	0	9.58907436814364	0	17.3843526705649	17.0624751582648	10.0361710075294	12.272863678447	49.5218945002807	24.2654682738464	26.2307110229029	4.73686295380005	6.72422485472859	3.38100792032635	27.9529679938181	2.51546333641277	1.77081255358308	0.661615963486517	17.7188629739205	4.81823545631857	0	1.54014228073886	0.045454545454546	28	1	5	0	0	0	2	1	3	4	1	6	6	0	0	0	3	4.89210000000001	111.6497	4.73376830331011
CHEMBL3926023	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(C#N)cc3)cc2)ccn1	12.3307340755438	-0.300513417251041	12.3307340755438	0.146551893089141	0.512992257399423	383.407	366.271	383.126991404	142	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	1.03448275862069	1.75862068965517	2.41379310344828	16.4806681795609	10.0826368454945	2.07387542019158	-2.06967654437102	2.21950389652327	-2.1846010604049	6.06402842257412	0.095680208096972	1.66147563320119	1095.46202176261	20.6396174336883	15.6247255618566	15.6247255618566	14.0840499957685	8.77468581590741	8.77468581590741	6.01374379853163	6.01374379853163	4.03257953765124	4.03257953765124	2.48711934190078	2.48711934190078	-4.24	4037879.33685709	19.5196171248165	9.10835494416626	5.1453534529377	167.644320461438	10.0536515578064	17.1929516614163	5.78324494636494	0	5.90717972935151	0	14.5730528890909	0	5.26189155473849	0	18.2087542437571	54.1040410777621	24.8743341144489	11.6326728044893	14.3259373219437	17.7664447825503	5.26189155473849	10.3007671249535	0	0	7.04767198267719	95.3208168330025	0	17.5682449793601	10.0536515578064	0	11.4990236665678	0	23.7220751793408	0	11.3311128675308	31.9733568380831	72.9365343630631	0	6.07602010683388	0	92.08	0	9.58907436814364	0	17.3843526705649	22.6259266499618	5.563451491697	25.3869027295858	60.6733237229884	0	16.3699884377458	9.99875450853854	5.72386890567186	0	27.9612018942558	11.3133260921509	2.17627625462041	0.557626173820999	18.8969141907306	4.67328502056829	0	1.53083480151449	0.043478260869565	29	1	6	0	0	0	2	1	3	5	1	6	6	0	0	0	3	4.00128	108.6647	5.41228903498109
CHEMBL3945646	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)ccn1	12.3527854248902	-0.300780840215144	12.3527854248902	0.158854923869354	0.420510669615666	427.287	411.159	426.053797732	146	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	0.96551724137931	1.72413793103448	2.41379310344828	35.4982625399209	10.0926273039189	2.07570738138336	-2.06989937036916	2.23978576966009	-2.18460106843886	6.41598232789672	0.095680498516253	1.67763324524788	1079.67041676667	20.8027541405048	15.3560906431855	16.8679485352224	13.9567287958307	8.59571015783333	9.35163910385178	5.95347809369465	6.76787834717586	3.93645381252609	4.67548309126411	2.43440328083422	2.74093406873271	-3.15	3403370.86263765	20.5808323314499	9.36528748826046	5.43712935908705	177.493331119336	10.0536515578064	17.1929516614163	5.78324494636494	0	5.90717972935151	0	14.5730528890909	0	0	0	35.3442669557605	54.1040410777621	24.8743341144489	10.0452666274827	14.3259373219437	40.9683245630154	0	10.3007671249535	0	0	7.04767198267719	93.7362649003266	0	11.4990236665678	10.0536515578064	0	11.4990236665678	23.201879780465	23.7220751793408	0	0	26.4099053463861	66.8701672946014	10.0452666274827	6.07602010683388	0	68.29	0	9.58907436814364	0	17.3843526705649	27.1077417857475	5.563451491697	25.3869027295858	54.6069566545268	0	10.3007671249535	27.9387427342651	5.72560179964793	11.8600633471682	27.9876345180318	3.39664518626395	1.53795144662744	0.54152973835931	15.011056261347	4.63073040742401	0	1.53100951735255	0.045454545454546	29	1	5	0	0	0	2	1	3	4	1	7	6	0	0	0	3	5.4364	113.9697	5.08301995267962
CHEMBL3896077	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)ccn1	12.3690599902719	-0.301877227844269	12.3690599902719	0.172795463047988	0.420510669615666	427.287	411.159	426.053797732	146	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	1	1.75862068965517	2.44827586206897	35.4968363139135	10.0920175293989	2.07703026233918	-2.07015330964763	2.23647819085881	-2.18460109263004	6.35168277228036	0.095680470882146	1.68758970892778	1079.67041676667	20.8027541405048	15.3560906431855	16.8679485352224	13.9567287958307	8.59571015783333	9.35163910385178	5.94576682119108	6.78940272840367	3.9424022878392	4.50482622598093	2.44857707753948	2.92006508520643	-3.15	3331004.61837963	20.5808323314499	9.36528748826046	5.43712935908705	177.493331119336	10.0536515578064	17.1929516614163	5.78324494636494	0	5.90717972935151	0	14.5730528890909	0	0	0	29.2682468489266	60.180061184596	34.9196007419315	0	14.3259373219437	40.9683245630154	0	10.3007671249535	0	0	7.04767198267719	93.7362649003266	0	11.4990236665678	10.0536515578064	0	11.4990236665678	23.201879780465	23.7220751793408	0	0	26.4099053463861	66.8701672946014	10.0452666274827	6.07602010683388	0	68.29	0	9.58907436814364	0	17.3843526705649	32.6711932774444	0	25.3869027295858	54.6069566545268	0	10.3007671249535	27.9387427342651	5.72537363415461	11.9729311930132	28.0049982534225	3.51059795866733	1.45484919224771	0.520961146103413	14.9221266648679	4.58001508930027	0	1.53036909044528	0.045454545454546	29	1	5	0	0	0	2	1	3	4	1	7	6	0	0	0	3	5.4364	113.9697	5.03526907894637
CHEMBL3935863	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)ccn1	12.8981124682724	-0.323419863043256	12.8981124682724	0.178991450702309	0.515324368175672	376.387	359.251	376.122320624	140	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	1	1.71428571428571	2.39285714285714	19.1421447243957	10.092397798387	2.07373361125465	-2.0696483975857	2.21938289161383	-2.18460106073302	6.06391405604572	0.095680004435225	1.66697323971435	1012.71167588331	19.9325106525018	15.0554764393659	15.0554764393659	13.5460451933078	8.49006125466205	8.49006125466205	5.83148315529782	5.83148315529782	3.86280158378073	3.86280158378073	2.39224448815232	2.39224448815232	-3.8	2329431.7718194	18.9753044694365	8.72522816763835	4.88368705458533	161.052334068499	10.0536515578064	23.0101725024622	5.78324494636494	0	5.90717972935151	0	14.5730528890909	4.39041504767482	0	0	18.2087542437571	54.1040410777621	24.8743341144489	0	18.7163523696185	17.7664447825503	0	10.3007671249535	0	0	7.04767198267719	95.5745861823514	0	11.4990236665678	10.0536515578064	4.39041504767482	11.4990236665678	0	23.7220751793408	0	5.8172208410459	26.4099053463861	72.9365343630631	0	6.07602010683388	0	68.29	0	13.9794894158185	0	23.2015735116108	17.0624751582648	5.563451491697	37.519636866509	48.5405895860652	0	10.3007671249535	4.73686295380005	18.6021920972868	0	27.8537833853341	2.49925963270907	1.47548992626826	0.174754712858815	15.6575027810831	4.54475145334238	0	1.52559934445077	0.045454545454546	28	1	5	0	0	0	2	1	3	4	1	6	6	0	0	0	3	4.2687	103.9077	5.21183162885883
CHEMBL3939849	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(F)cc3Cl)cc2)ccn1	13.0745013571613	-0.439160603783997	13.0745013571613	0.228030329776553	0.462216763257566	410.832	394.704	410.083348272	146	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	1.06896551724138	1.82758620689655	2.51724137931034	35.4956920779821	10.0912283859899	2.0775559051383	-2.07007773923732	2.22681633189486	-2.18460110187142	6.31756502648703	0.095679908119211	1.68758970892778	1081.67041676667	20.8027541405048	15.3560906431855	16.112019589204	13.9567287958307	8.59571015783333	8.97367463084256	5.94576682119108	6.35296694793168	3.9424022878392	4.26972912319319	2.44857707753948	2.67879861898621	-3.51	3331004.61837963	20.2300951779681	9.12134739373145	5.26821302532182	171.355600295381	10.0536515578064	23.0101725024622	5.78324494636494	0	5.90717972935151	0	14.5730528890909	4.39041504767482	0	0	17.6673069586941	60.180061184596	24.8743341144489	5.02263331374133	18.7163523696185	29.3673846727828	0	10.3007671249535	0	0	7.04767198267719	94.5308524276311	0	11.4990236665678	10.0536515578064	4.39041504767482	11.4990236665678	11.6009398902325	23.7220751793408	0	5.8172208410459	26.4099053463861	66.8701672946014	5.02263331374133	6.07602010683388	0	68.29	5.8172208410459	13.9794894158185	0	22.4069859843062	22.6259266499618	0	49.6620240418045	30.331835342308	0	10.3007671249535	16.3378028440326	18.7768638144585	5.94813690840457	27.931528173064	2.72247804118933	1.23609169053303	-0.039267152187581	13.6382487442475	4.37743434635494	0	1.5195965450467	0.045454545454546	29	1	5	0	0	0	2	1	3	4	1	7	6	0	0	0	3	4.9221	108.9177	5.32239304727951
CHEMBL3935579	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)ccn1	12.32690691505	-0.478578443665939	12.32690691505	0.008605048228441	0.275803148091399	403.394	386.258	403.116820644	150	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	1.03333333333333	1.73333333333333	2.36666666666667	16.6283094936191	10.0902024312444	2.07831840355801	-2.06964671576593	2.22107127611624	-2.18460106400683	6.06408627551342	-0.384441331047022	1.65333583556319	1106.37674218351	21.5098609216914	15.9412221427844	15.9412221427844	14.4567287958307	8.88983418757752	8.88983418757752	6.12857393989403	6.12857393989403	4.09670313528887	4.09670313528887	2.52550213245748	2.52550213245748	-4.33	5705514.80309195	20.405434621133	9.24309296722702	5.13545118858999	171.539774388073	10.0536515578064	17.1929516614163	5.78324494636494	0	11.5945660040351	0	24.6873711578564	0	0	0	6.07602010683388	54.1040410777621	37.0070682513721	4.92331104881767	19.2492483707614	23.4538310572339	0	10.3007671249535	0	0	7.04767198267719	99.8716836100711	0	11.4990236665678	10.0536515578064	5.68738627468356	11.4990236665678	0	28.6453862281585	0	10.1143182687656	26.4099053463861	72.9365343630631	0	6.07602010683388	0	111.43	4.92331104881767	19.7033926369092	0	23.0717389452485	22.6259266499618	0	37.519636866509	48.5405895860652	0	10.3007671249535	4.73686295380005	5.70386830188005	0	38.1327489752048	13.1617289565991	1.36452460795139	0.40983190142741	15.5810398563815	4.46237089082325	0	1.51721984306573	0.045454545454546	30	1	8	0	0	0	2	1	3	6	1	8	7	0	0	0	3	4.0378	110.6041	4.95624487303132
CHEMBL3975807	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cccc(Br)c3)cc2)ccn1	12.3331791577434	-0.288307797995805	12.3331791577434	0.099685422735567	0.440515698323021	437.293	420.157	436.042254504	140	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	1.03571428571429	1.82142857142857	2.53571428571429	79.9187312491536	10.0933079177459	2.07377747231337	-2.06974473046874	2.22094863392908	-2.18460106617855	9.1030054236536	0.095680585427322	1.67728131397097	1029.96167588331	19.9325106525018	15.0554764393659	16.6414729784806	13.5460451933078	8.49006125466205	9.2830595242194	5.83493747899176	6.75061300778345	3.84147026597325	4.33472190469029	2.42861413652499	2.84555948117606	-3.25	2282077.02893414	19.5098916935977	9.10147392290249	5.14183015318463	170.754346271214	10.0536515578064	17.1929516614163	5.78324494636494	0	5.90717972935151	0	14.5730528890909	0	0	0	34.1386981417064	54.1040410777621	29.3470536302813	0	14.3259373219437	33.6963886804997	0	10.3007671249535	0	0	7.04767198267719	94.2300848571379	0	11.4990236665678	10.0536515578064	0	11.4990236665678	15.9299438979493	23.7220751793408	0	0	26.4099053463861	77.4092538788955	0	6.07602010683388	0	68.29	0	9.58907436814364	0	17.3843526705649	17.0624751582648	10.0361710075294	12.272863678447	49.5218945002807	24.2654682738464	26.2307110229029	4.73686295380005	6.69402932154838	3.40675035524789	27.9705276837139	2.51551857024378	1.7603192021144	0.657194802216808	17.7240325682452	4.81493120579891	0	1.54002962420404	0.045454545454546	28	1	5	0	0	0	2	1	3	4	1	6	6	0	0	0	3	4.89210000000001	111.6497	5.46852108295774
CHEMBL3926927	CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)ccn1	12.259970186655	-0.285557508643953	12.259970186655	0.086835838457411	0.531335263105052	358.397	340.253	358.131742436	134	0	0.269257548138884	-0.457238805760405	0.457238805760405	0.269257548138884	0.962962962962963	1.7037037037037	2.40740740740741	16.4806653785589	10.0934767109221	2.07293290821248	-2.06959964747598	2.21892953883215	-2.18460105108097	6.06388981079512	0.095680634376337	1.67489061678993	964.362767533451	19.0622671644987	14.7548622355463	14.7548622355463	13.1521983431904	8.39039541563447	8.39039541563447	5.69061553425145	5.69061553425145	3.79236898166654	3.79236898166654	2.38250308241038	2.38250308241038	-3.73	1639509.28294508	18.0728370762367	8.57880878762848	4.887130364592	156.886798665573	10.0536515578064	17.1929516614163	5.78324494636494	0	5.90717972935151	0	14.5730528890909	0	0	0	36.4078554491419	41.9713069408389	24.8743341144489	0	14.3259373219437	17.7664447825503	0	10.3007671249535	0	0	7.04767198267719	95.8237324097671	0	11.4990236665678	10.0536515578064	0	11.4990236665678	0	23.7220751793408	0	0	26.4099053463861	79.0029014315247	0	6.07602010683388	0	68.29	0	9.58907436814364	0	17.3843526705649	17.0624751582648	5.563451491697	6.19684357161308	55.5979146071146	30.331835342308	10.3007671249535	4.73686295380005	5.72839203313455	0	27.8788527029577	2.51508153881356	1.8042289951983	0.682509952153001	19.6831798824014	4.83323052552681	0	1.54119103648137	0.045454545454546	27	1	5	0	0	0	2	1	3	4	1	5	6	0	0	0	3	4.1296	103.9497	5.49894073778225
CHEMBL4210167	CNC(=O)c1cc(Oc2ccc(C3=NN(C(N)=S)C(c4cccc(Cl)c4Cl)C3)cc2)ccn1	11.7728621009835	-0.28539210161031	11.7728621009835	0.148706610885404	0.482757721911816	500.411	481.259	499.063651208	168	0	0.269257548138884	-0.457238825522137	0.457238825522137	0.269257548138884	1.18181818181818	1.93939393939394	2.63636363636364	35.4982637551936	9.98206420041636	2.31878736920506	-2.22613908887357	2.38523949261595	-2.31357722925954	7.79716028910719	0.095755144041731	1.53983464838484	1249.85409262147	23.5348049480737	17.457624615372	19.7859790883366	15.8674123983537	9.93557405494796	11.0997512914303	7.17481598483395	8.37825703081436	5.09097378277114	6.11155309319318	3.48650258602383	4.08835072015123	-3.2	33968283.8517151	22.9748958953004	9.74151012762381	4.92620027434842	205.70448613286	15.7873190349686	17.1929516614163	5.11243688472476	0	5.90717972935151	0	9.77851570501903	5.00891252395453	5.10140752573972	0	35.3346139173882	59.7429788372103	25.7317042456779	21.7987924594013	9.53140013787187	52.1510548403587	0	15.3096796489081	10.8350750029019	12.462662452074	7.04767198267719	87.6602447934927	0	11.4990236665678	15.7873190349686	0	11.4990236665678	35.4197532235117	33.7718646444259	0	0	34.0780306143882	65.8955547135073	10.0452666274827	0	0	92.84	0	4.79453718407182	0	22.7553854380727	27.9651119169765	16.8385879861647	6.19684357161308	30.2556857120166	36.3982024107697	15.4021746506933	45.890283654474	5.86684383474337	17.8448416161066	15.8051404772388	9.81975960762276	8.70772321408037	0.822863284330274	15.900901316106	2.0738025297863	0	1.54701300887443	0.130434782608696	33	3	7	0	1	1	2	1	3	5	2	10	5	0	0	0	4	4.935	133.1246	4.79860287567955
CHEMBL4212223	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4cc(OC)c(OC)c(OC)c4)C3)cc2)ccn1	11.7739761509085	-0.269262029392606	11.7739761509085	0.028162489858052	0.526137935648884	462.506	436.298	462.190319932	176	0	0.269257548138884	-0.492703237711461	0.492703237711461	0.269257548138884	0.970588235294117	1.67647058823529	2.29411764705882	16.5303574134365	9.98143959670304	2.24267831624283	-2.16785338452436	2.40614631255245	-2.18460881853546	6.01518108193821	0.095754042908954	1.45520816491707	1185.17792114559	24.0787750224437	19.416278116402	19.416278116402	16.5539064508075	10.64308745657	10.64308745657	7.48532790795064	7.48532790795064	5.45658824704802	5.45658824704802	3.69614803783535	3.69614803783535	-4.27	70128778.0512204	22.9073130322448	10.1168148767622	4.72864349957967	197.259831165598	29.6900318163169	17.1929516614163	11.4990236665678	5.74951183328391	5.90717972935151	0	9.77851570501903	0	5.10140752573972	0	0	53.5914724626253	25.7317042456779	33.0829184557513	23.741988999272	11.6188647321222	0	15.7265585220639	5.10140752573972	12.462662452074	28.3770646065098	71.5486110975484	0	28.7475591664195	29.6900318163169	0	28.7475591664195	0	44.9799078595792	0	0	34.0780306143882	59.8291876450457	0	0	0	103.3	0	4.79453718407182	0	11.9490205584995	40.862308784194	16.8385879861647	6.19684357161308	40.509798743433	36.3982024107697	20.8279660478036	18.9474518152002	22.2274273852627	0	15.8181280750482	7.08014701641117	6.38382095159914	2.66400167984862	14.7607215576048	2.23133673874255	0	6.33441659548278	0.24	34	2	9	0	1	1	2	1	3	8	2	9	8	0	0	0	4	3.698	127.2719	4.54852059487514
CHEMBL4217793	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(C#N)cc4)C3)cc2)ccn1	11.7082924207669	-0.264480742013821	11.7082924207669	0.086686338562205	0.685948591496352	397.438	378.286	397.153874848	148	0	0.269257548138884	-0.45723882552218	0.45723882552218	0.269257548138884	1.13333333333333	1.9	2.6	16.4806586285897	9.98258032938142	2.20837018667033	-2.10024261945545	2.2670877710194	-2.18460840295179	6.01473368372149	0.09575529565439	1.41448592747402	1131.50510056706	20.9240744840645	16.2934473788897	16.2934473788897	14.65652964084	9.44624361389924	9.44624361389924	6.76046651900898	6.76046651900898	4.80931460931222	4.80931460931222	3.1835595506005	3.1835595506005	-4.18	11563704.0024047	19.1501349735442	8.45160693293605	4.1275750148308	173.581890929752	15.4794429549168	17.1929516614163	0	0	5.90717972935151	0	9.77851570501903	0	10.3632990804782	0	12.1327341369232	53.5914724626253	25.7317042456779	23.3861986364079	9.53140013787187	11.6188647321222	5.26189155473849	15.7265585220639	5.10140752573972	12.462662452074	7.04767198267719	89.2447967261686	0	17.5682449793601	15.4794429549168	0	11.4990236665678	0	23.6505152357466	0	11.3311128675308	39.6414821060852	71.9619217819689	0	0	0	99.4	0	4.79453718407182	0	11.9490205584995	22.7564031531133	23.2594096090907	6.19684357161308	19.1804061196004	48.5309365476929	26.8971873605959	9.99875450853854	5.8417473070324	0	15.7375817453188	15.9401937821293	7.16728374271595	0.930064268434419	20.6973885583934	2.2940949020569	0	1.55831236058545	0.130434782608696	30	2	7	0	1	1	2	1	3	6	2	7	5	0	0	0	4	3.54388	112.3309	5.00392634551472
CHEMBL4205564	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(Cl)c(Cl)c4)C3)cc2)ccn1	11.7118480111649	-0.264748164977923	11.7118480111649	0.04689356960277	0.585884765476523	441.318	423.174	440.080681176	152	0	0.269257548138884	-0.45723882552218	0.45723882552218	0.269257548138884	1.06666666666667	1.86666666666667	2.6	35.4982626543793	9.99010815650723	2.21532522877737	-2.10963528700512	2.30292812334802	-2.18460845134178	6.41532575666489	0.095755646225913	1.42735953700718	1116.375327434	21.087211190881	16.0248124602185	17.5366703522554	14.5292084409022	9.26726795582516	10.0231969018436	6.700200814172	7.51460106765321	4.71318888418708	5.45221816292509	3.12272485024613	3.42925563814462	-3.09	9766231.61939052	20.1936905903266	8.73168055808929	4.39699233509392	183.43090158765	15.4794429549168	17.1929516614163	0	0	5.90717972935151	0	9.77851570501903	0	5.10140752573972	0	29.2682468489266	53.5914724626253	25.7317042456779	21.7987924594013	9.53140013787187	34.8207445125872	0	15.7265585220639	5.10140752573972	12.462662452074	7.04767198267719	87.6602447934927	0	11.4990236665678	15.4794429549168	0	11.4990236665678	23.201879780465	23.6505152357466	0	0	34.0780306143882	65.8955547135073	10.0452666274827	0	0	75.61	0	4.79453718407182	0	11.9490205584995	27.2382182888989	23.2594096090907	6.19684357161308	25.246773188062	36.3982024107697	20.8279660478036	27.9387427342651	5.84348020100847	12.1278154397748	15.7419630197486	8.07248703535047	6.43351397587524	0.926270863752943	16.5793424991281	2.27219544449337	0	1.55848707642352	0.136363636363636	30	2	6	0	1	1	2	1	3	5	2	8	5	0	0	0	4	4.979	117.6359	4.44105155402196
CHEMBL4207872	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(Cl)cc4Cl)C3)cc2)ccn1	11.7133159762104	-0.265844552607048	11.7133159762104	0.000597273306473	0.585884765476523	441.318	423.174	440.080681176	152	0	0.269257548138884	-0.45723882552218	0.45723882552218	0.269257548138884	1.1	1.9	2.63333333333333	35.496836436855	9.98904298410521	2.22878890761075	-2.12103962829319	2.31737404015929	-2.1846087477518	6.34693790185278	0.095755642331757	1.43531633104232	1116.375327434	21.087211190881	16.0248124602185	17.5366703522554	14.5292084409022	9.26726795582516	10.0231969018436	6.69248954166843	7.53612544888102	4.70507546376537	5.2674994019071	3.16481306987228	3.7050131462444	-3.09	9445314.00794482	20.1936905903266	8.73168055808929	4.39699233509392	183.43090158765	15.4794429549168	17.1929516614163	0	0	5.90717972935151	0	9.77851570501903	0	5.10140752573972	0	29.2682468489266	53.5914724626253	35.7769708731605	11.7535258319187	9.53140013787187	34.8207445125872	0	15.7265585220639	5.10140752573972	12.462662452074	7.04767198267719	87.6602447934927	0	11.4990236665678	15.4794429549168	0	11.4990236665678	23.201879780465	23.6505152357466	0	0	34.0780306143882	65.8955547135073	10.0452666274827	0	0	75.61	0	4.79453718407182	0	11.9490205584995	33.6590399118249	16.8385879861647	6.19684357161308	25.246773188062	36.3982024107697	20.8279660478036	27.9387427342651	5.84325203551515	12.3034922425359	15.7430521897576	8.23024114310281	6.32427982429218	0.91964281067568	16.3870833486052	2.24666531155481	0	1.55784664951625	0.136363636363636	30	2	6	0	1	1	2	1	3	5	2	8	5	0	0	0	4	4.979	117.6359	5.13667713987954
CHEMBL4210436	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(F)cc4)C3)cc2)ccn1	13.1048592873704	-0.270137398285625	13.1048592873704	0.029146656022523	0.694674229969668	390.418	371.266	390.149204068	146	0	0.269257548138884	-0.45723882552218	0.45723882552218	0.269257548138884	1.10344827586207	1.86206896551724	2.58620689655172	19.1421451650766	9.98993665576926	2.20838811194873	-2.09886003300735	2.26631583079736	-2.18460840996808	6.01465939818514	0.095755065730089	1.42047757730786	1049.16723395972	20.2169677028779	15.7241982563989	15.7241982563989	14.1185248383792	9.16161905265388	9.16161905265388	6.57820587577517	6.57820587577517	4.63953665544172	4.63953665544172	3.08868469685205	3.08868469685205	-3.74	6671183.72559068	18.6153250601407	8.09771851568876	4.23778375984215	166.989904536813	15.4794429549168	23.0101725024622	0	0	5.90717972935151	0	9.77851570501903	4.39041504767482	5.10140752573972	0	12.1327341369232	53.5914724626253	25.7317042456779	11.7535258319187	13.9218151855467	11.6188647321222	0	15.7265585220639	5.10140752573972	12.462662452074	7.04767198267719	89.4985660755176	0	11.4990236665678	15.4794429549168	4.39041504767482	11.4990236665678	0	23.6505152357466	0	5.8172208410459	34.0780306143882	71.9619217819689	0	0	0	75.61	0	9.18495223174664	0	17.7662413995454	23.6137732843423	16.8385879861647	18.3295777085363	31.3131402565236	24.2654682738464	20.8279660478036	4.73686295380005	18.9268173177454	0	15.7080644709651	6.95408438051063	6.30297060240445	0.653162221472402	17.3239718104994	2.24451895954754	0	1.55307690352174	0.136363636363636	29	2	6	0	1	1	2	1	3	5	2	7	5	0	0	0	4	3.8113	107.5739	5.16941133131486
CHEMBL4204927	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(F)cc4Cl)C3)cc2)ccn1	13.2812481762593	-0.365630747396998	13.2812481762593	0.107427418051551	0.633484994980734	424.863	406.719	424.110231716	152	0	0.269257548138884	-0.45723882552218	0.45723882552218	0.269257548138884	1.16666666666667	1.96666666666667	2.7	35.4956921439725	9.98822746542707	2.23003138925032	-2.1186587899319	2.30657076117733	-2.18460883908779	6.31045377234236	0.09575497034191	1.43531633104232	1118.375327434	21.087211190881	16.0248124602185	16.780741406237	14.5292084409022	9.26726795582516	9.64523242883439	6.69248954166843	7.09968966840904	4.70507546376537	5.03240229911936	3.16481306987228	3.46374668002418	-3.45	9445314.00794482	19.8486678347806	8.50540050345139	4.25763179928094	177.293170763695	15.4794429549168	23.0101725024622	0	0	5.90717972935151	0	9.77851570501903	4.39041504767482	5.10140752573972	0	17.6673069586941	53.5914724626253	30.7543375594192	11.7535258319187	13.9218151855467	23.2198046223547	0	15.7265585220639	5.10140752573972	12.462662452074	7.04767198267719	88.4548323207973	0	11.4990236665678	15.4794429549168	4.39041504767482	11.4990236665678	11.6009398902325	23.6505152357466	0	5.8172208410459	34.0780306143882	65.8955547135073	5.02263331374133	0	0	75.61	0	9.18495223174664	0	23.4601693943938	22.9424786032351	16.8385879861647	18.3295777085363	25.246773188062	24.2654682738464	20.8279660478036	16.3378028440326	19.1014890349171	6.16406913314632	15.717593083336	7.30782748034891	5.96539335432354	0.493708257660575	14.9951807366268	2.15210925996751	0	1.54707410411767	0.136363636363636	30	2	6	0	1	1	2	1	3	5	2	8	5	0	0	0	4	4.4647	112.5839	4.61528825706172
CHEMBL4208998	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(OC)cc4)C3)cc2)ccn1	11.7162863334238	-0.255595270613932	11.7162863334238	0.140541213845652	0.657041781247348	402.454	380.278	402.169190564	152	0	0.269257548138884	-0.496768196937201	0.496768196937201	0.269257548138884	1.03333333333333	1.76666666666667	2.46666666666667	16.4810447054057	9.98906049811028	2.2089705848246	-2.10712242027593	2.27457214196988	-2.18460837508647	6.01472657014911	0.09575515376929	1.40710965668024	1062.5661438991	20.9240744840645	16.7544820738536	16.7544820738536	14.65652964084	9.58500925184506	9.58500925184506	6.79981439116663	6.79981439116663	4.88533352165545	4.88533352165545	3.22981476324911	3.22981476324911	-3.87	11563704.0024047	19.4465881981515	8.64947431569232	4.24749232204118	174.302856477791	20.2163059087168	22.9424634947002	0	0	5.90717972935151	0	9.77851570501903	0	5.10140752573972	0	12.1327341369232	53.5914724626253	25.7317042456779	18.8633233731962	14.2682630916719	11.6188647321222	0	15.7265585220639	5.10140752573972	12.462662452074	14.1574695239547	83.6813452344716	0	17.2485354998517	20.2163059087168	0	17.2485354998517	0	30.7603127770241	0	0	34.0780306143882	71.9619217819689	0	0	0	84.84	0	4.79453718407182	0	11.9490205584995	17.1929516614163	23.4454699506776	5.563451491697	32.487047232491	48.5309365476929	20.8279660478036	9.4737259076001	11.0719857348127	0	15.7544611293756	7.05201648996311	6.70820479618636	1.80642262771128	19.2022465336118	2.34612131924142	0	3.22520803576437	0.173913043478261	30	2	7	0	1	1	2	1	3	6	2	7	6	0	0	0	4	3.6808	114.1679	5.11125903931711
CHEMBL4217207	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1	11.7064880119243	-0.252275122758584	11.7064880119243	0.165165174541041	0.60192254236764	451.324	432.172	450.069137948	146	0	0.269257548138884	-0.45723882552218	0.45723882552218	0.269257548138884	1.13793103448276	1.96551724137931	2.72413793103448	79.9187312654129	9.99090134706941	2.20959399738013	-2.10346321773075	2.27695634455236	-2.1846084191265	9.10300453144598	0.095755754301404	1.42870556113181	1066.41723395972	20.2169677028779	15.7241982563989	17.3101947955136	14.1185248383792	9.16161905265388	9.95461732221123	6.58166019946912	7.49733572826081	4.61820533763424	5.11145697635128	3.1169357059369	3.53388105058797	-3.19	6585398.79927283	19.1405765996587	8.44524718544067	4.45811585748047	176.691916739529	15.4794429549168	17.1929516614163	0	0	5.90717972935151	0	9.77851570501903	0	5.10140752573972	0	28.0626780348726	53.5914724626253	30.2044237615103	11.7535258319187	9.53140013787187	27.5488086300716	0	15.7265585220639	5.10140752573972	12.462662452074	7.04767198267719	88.1540647503041	0	11.4990236665678	15.4794429549168	0	11.4990236665678	15.9299438979493	23.6505152357466	0	0	34.0780306143882	76.4346412978013	0	0	0	75.61	0	4.79453718407182	0	11.9490205584995	17.1929516614163	22.1686776332261	5.563451491697	25.3772496912135	36.3982024107697	48.8906440826762	4.73686295380005	6.91204755662018	3.51555456443157	15.7444624525774	7.05602689703249	6.77648043380615	0.982766426476654	19.494973914366	2.36684723808118	0	1.56750718327501	0.136363636363636	29	2	6	0	1	1	2	1	3	5	2	7	5	0	0	0	4	4.4347	115.3159	5.45099673797421
CHEMBL4205052	CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccccc4)C3)cc2)ccn1	11.6904800462381	-0.249524833406732	11.6904800462381	0.200998507874375	0.716478214669543	372.428	352.268	372.15862588	140	0	0.269257548138884	-0.45723882552218	0.45723882552218	0.269257548138884	1.07142857142857	1.85714285714286	2.60714285714286	16.4806558391777	9.9911149113622	2.20465530527715	-2.09630740617148	2.26331634361662	-2.18460831420336	6.0146429093897	0.095755816689522	1.42832569328602	1000.56004337586	19.3467242148749	15.4235840525793	15.4235840525793	13.7246779882618	9.06195321362631	9.06195321362631	6.4373382547288	6.4373382547288	4.56910405332753	4.56910405332753	3.0789432911101	3.0789432911101	-3.67	4723614.31164822	17.7293299763873	7.9179826617258	3.85591902842029	162.824369133887	15.4794429549168	17.1929516614163	0	0	5.90717972935151	0	9.77851570501903	0	5.10140752573972	0	30.331835342308	41.458738325702	25.7317042456779	11.7535258319187	9.53140013787187	11.6188647321222	0	15.7265585220639	5.10140752573972	12.462662452074	7.04767198267719	89.7477123029332	0	11.4990236665678	15.4794429549168	0	11.4990236665678	0	23.6505152357466	0	0	34.0780306143882	78.0282888504305	0	0	0	75.61	0	4.79453718407182	0	11.9490205584995	17.1929516614163	17.6959581173937	5.563451491697	25.3772496912135	42.4645694792313	32.9607001847269	4.73686295380005	5.84627043449509	0	15.7259964429097	7.04122856552669	6.82685092227932	0.995231992134691	21.6058842670709	2.38986878003129	0	1.56866859555234	0.136363636363636	28	2	6	0	1	1	2	1	3	5	2	6	5	0	0	0	4	3.6722	107.6159	5.34486156518862
CHEMBL1336	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1	12.9388773807188	-4.64186462510768	12.9388773807188	0.065938923254177	0.461339502005993	464.831	448.703	464.086302712	166	0	0.417418427686806	-0.457236902294498	0.457236902294498	0.417418427686806	0.9375	1.59375	2.25	35.4956923019661	10.1642543585335	2.33022026698529	-2.12436517750035	2.35797030900379	-2.19486717696216	6.31133567887235	-0.136996741742563	1.62443760012082	1137.8789445127	23.3027541405048	16.4573190508247	17.2132479968432	15.1512169088303	9.0629910283196	9.44095550132882	6.35385650971333	6.76105663645394	4.06861881416242	4.39820703520247	2.58298774083395	2.80767914937068	-3.79	9882757.49084646	22.8854111487709	9.56360331448459	5.88337044438286	185.111056386237	20.687228765819	17.1929516614163	0	0	5.90717972935151	12.2074130297815	9.77851570501903	4.79453718407182	13.1712451430245	0	11.6009398902325	48.5309365476929	30.685655172119	10.5860848054383	27.4971824649682	34.9140066812892	0	10.3007671249535	0	6.17629851744348	17.6812491906899	77.0741599880544	0	11.4990236665678	20.687228765819	29.3405548764634	11.4990236665678	11.6009398902325	23.969944745314	6.17629851744348	0	16.0519166706173	60.7941471877676	5.02263331374133	0	0	92.35	22.7934978352199	22.7603195111681	0	17.2884939988835	17.1864099412514	12.1327341369232	25.3772496912135	30.331835342308	0	20.9343443329662	16.3378028440326	44.474804256529	5.56801461543646	27.7044570204301	6.82606968281698	-0.546836956023858	0.460043132229927	11.5970591449952	-3.21018832053703	0	1.48768853523429	0.095238095238095	32	3	7	0	0	0	2	1	3	4	3	11	5	0	0	0	3	5.5497	113.2386	5.39644476577513
CHEMBL3971044	CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(C)cc4)ncn3)cc2F)ccn1	14.6351366056978	-0.695243298092359	14.6351366056978	0.073380537144967	0.444855213340358	457.465	437.305	457.15501772	170	0	0.273902880604391	-0.454146518597937	0.454146518597937	0.273902880604391	0.882352941176471	1.64705882352941	2.38235294117647	19.1422623945696	10.0922653092288	2.13374761861021	-2.10109645617547	2.27031148612944	-2.18491129395806	6.02930065855621	0.09565492443754	1.47511181853142	1359.01976248758	24.0787750224437	18.3725533611762	18.3725533611762	16.4230552910195	10.2870059629897	10.2870059629897	7.31180841795557	7.31180841795557	4.85570962375658	4.85570962375658	3.0740230805701	3.0740230805701	-4.66	49591822.6382513	22.5309638201713	9.86472101554087	5.20978066725853	194.423247337852	15.3704401618127	23.4646878977454	11.5667326743298	0	11.814359458703	0	14.5730528890909	14.3583720895692	0	0	29.8289197655434	31.1892054735371	36.628087457594	5.69392799484846	18.7163523696185	17.5017457333866	0	20.268724166848	0	6.92373719969062	12.3644605866835	95.9563626534336	0	22.7564031531133	15.3704401618127	10.0778013223584	11.4990236665678	0	33.8139670042218	0	12.7409580407365	26.5403818495376	73.1878343309937	0	11.2573794865455	0	106.1	11.7244005703974	13.9794894158185	0	34.4814456602998	5.69392799484846	17.1932700518556	43.8373039029012	6.06636706846161	31.1892054735371	25.5855127708543	4.73686295380005	20.1689895123202	0	36.5595326591785	5.07929336992693	3.07406606276515	-1.42017083304357	16.2102572539303	2.6968159478132	1.98337878740032	1.48117057304237	0.08	34	2	8	0	0	0	2	2	4	6	2	9	6	0	0	0	4	4.39032	124.2594	4.39534202795213
CHEMBL3937662	CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)ncn3)cc2)ccn1	12.7063535434128	-0.365570720472901	12.7063535434128	0.235796602061518	0.433471306452865	455.474	434.306	455.159354152	170	0	0.273901283895935	-0.496767802932088	0.496767802932088	0.273901283895935	0.764705882352941	1.47058823529412	2.17647058823529	16.4810755470169	10.1156064679372	2.11244867603558	-2.09046892012305	2.24092160684064	-2.18465006731023	6.02912378684399	0.095654673691461	1.4237002735086	1307.70708738177	23.9156383156272	18.4801874478205	18.4801874478205	16.5503764909573	10.2937294955142	10.2937294955142	7.05346084671267	7.05346084671267	4.82449111109826	4.82449111109826	3.06554114179414	3.06554114179414	-4.79	59539625.0750562	22.4055845877542	10.21859426635	5.3317829496922	195.371257164432	20.1073031156128	34.9637115643132	0	0	11.814359458703	0	14.5730528890909	9.96795704189442	0	0	0	60.6636706846161	30.5617203891324	12.803725536126	19.0628002757437	17.5017457333866	0	20.268724166848	0	0	19.4742581279611	90.6420573891523	0	28.5059149863972	20.1073031156128	5.68738627468356	17.2485354998517	0	40.9237645454994	0	0	20.9769303578406	79.2542013994553	0	11.2573794865455	0	115.33	0	9.58907436814364	0	23.2022154483999	22.8803379360998	11.3129633249809	19.5718356290548	49.5743670205088	24.2654682738464	25.5855127708543	9.4737259076001	10.9469258521398	0	36.7750975348093	5.32766895608119	2.52741373965984	1.07491360676248	19.029845317323	2.85080427925688	0	3.13399738063415	0.08	34	2	9	0	0	0	2	2	4	7	2	9	7	0	0	0	4	3.9514	126.1164	4.41116827440579
CHEMBL3908923	CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)ncn3)cc2F)ccn1	14.65415021114	-0.705819718009438	14.65415021114	0.082515079850938	0.415376397321098	473.464	453.304	473.14993234	176	0	0.27390288060464	-0.496767802932088	0.496767802932088	0.27390288060464	0.857142857142857	1.62857142857143	2.34285714285714	19.1422631711139	10.1154626384841	2.13493238098705	-2.10144826295405	2.27195560606721	-2.18491127095267	6.02934219445717	0.095654619107803	1.4675316426198	1378.65339663782	24.7858818036303	18.7808016516401	18.7808016516401	16.9610600934803	10.3993783986855	10.3993783986855	7.1742845543934	7.1742845543934	4.89416131430672	4.89416131430672	3.11148055913537	3.11148055913537	-4.86	85889088.0625931	23.3032950897948	10.3838540971216	5.55861680731933	199.536792567359	20.1073031156128	29.2141997310293	11.5667326743298	0	11.814359458703	0	14.5730528890909	14.3583720895692	0	0	0	48.5309365476929	36.628087457594	12.803725536126	23.4532153234186	17.5017457333866	0	20.268724166848	0	0	19.4742581279611	90.3929111617365	0	28.5059149863972	20.1073031156128	10.0778013223584	17.2485354998517	0	40.9237645454994	0	5.8172208410459	20.9769303578406	73.1878343309937	0	11.2573794865455	0	115.33	17.6315802997489	13.9794894158185	0	28.5742659309483	11.4434398281324	11.6298185601586	43.8373039029012	25.3088987466624	12.1327341369232	25.5855127708543	9.4737259076001	25.3358763032311	0	36.5682819536385	5.06580938817996	1.79643348644745	-0.773685216807662	15.6187219798833	2.66874881818357	0	3.05314662057704	0.08	35	2	9	0	0	0	2	2	4	7	2	10	7	0	0	0	4	4.0905	126.0744	4.2500319164906
CHEMBL3932768	CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)ncn3)cc2)ccn1	12.6259160030257	-0.344811975616934	12.6259160030257	0.257968902335145	0.484643454479061	425.448	406.296	425.148789468	158	0	0.273901283895666	-0.457236902346496	0.457236902346496	0.273901283895666	0.78125	1.53125	2.28125	16.480681519696	10.1231657788404	2.10869398931186	-2.08912026379268	2.23534908550602	-2.1846500064211	6.02902903043074	0.095655155475728	1.42979425789956	1243.98415768234	22.3382880464376	17.1492894265462	17.1492894265462	15.6185248383792	9.77067345729542	9.77067345729542	6.69098471027484	6.69098471027484	4.50826164277035	4.50826164277035	2.91267531494057	2.91267531494057	-4.59	24322501.9910633	20.6734518859377	9.48071707282982	4.93132838171364	183.892769820529	15.3704401618127	29.2141997310293	0	0	11.814359458703	0	14.5730528890909	9.96795704189442	0	0	30.331835342308	36.3982024107697	30.5617203891324	5.69392799484846	14.3259373219437	17.5017457333866	0	20.268724166848	0	0	12.3644605866835	96.7084244576139	0	22.7564031531133	15.3704401618127	5.68738627468356	11.4990236665678	0	33.8139670042218	0	0	20.9769303578406	85.320568467917	0	11.2573794865455	0	106.1	0	9.58907436814364	0	23.2022154483999	22.8803379360998	5.563451491697	19.5718356290548	42.4645694792313	30.331835342308	25.5855127708543	4.73686295380005	5.76969852264662	0	36.6477893284205	5.32986435045655	2.67908804252614	0.381041383246752	21.2853810740713	2.87091528526059	0	1.53622201337159	0.041666666666667	32	2	8	0	0	0	2	2	4	6	2	8	6	0	0	0	4	3.9428	119.5644	4.3542830606304
CHEMBL3896862	CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)ncn3)cc2F)ccn1	14.6025519742121	-0.695585726319402	14.6025519742121	0.073652243460629	0.465149250697858	443.438	425.294	443.139367656	164	0	0.273902880604371	-0.454146518597937	0.454146518597937	0.273902880604371	0.878787878787879	1.66666666666667	2.42424242424242	19.1422621132423	10.1229837434812	2.13263529139528	-2.10063137534105	2.2696741132901	-2.18491115062216	6.02924710190819	0.095655100917036	1.47712455829647	1314.50643510542	23.2085315344407	17.4499036303658	17.4499036303658	16.0292084409022	9.8763223604667	9.8763223604667	6.81180841795557	6.81180841795557	4.5779318459788	4.5779318459788	2.95861473228179	2.95861473228179	-4.66	35090264.3138717	21.567454083484	9.64803063789893	5.15797083026938	188.058305223455	15.3704401618127	23.4646878977454	11.5667326743298	0	11.814359458703	0	14.5730528890909	14.3583720895692	0	0	30.331835342308	24.2654682738464	36.628087457594	5.69392799484846	18.7163523696185	17.5017457333866	0	20.268724166848	0	0	12.3644605866835	96.4592782301981	0	22.7564031531133	15.3704401618127	10.0778013223584	11.4990236665678	0	33.8139670042218	0	5.8172208410459	20.9769303578406	79.2542013994553	0	11.2573794865455	0	106.1	11.7244005703974	13.9794894158185	0	34.4814456602998	5.69392799484846	11.6298185601586	43.8373039029012	6.06636706846161	30.331835342308	25.5855127708543	4.73686295380005	20.1280375338957	0	36.4409737472497	5.06800478255531	1.94810778931375	-1.42216291828051	17.8345086680364	2.68885982418727	0	1.48033723970903	0.041666666666667	33	2	8	0	0	0	2	2	4	6	2	9	6	0	0	0	4	4.0819	119.5224	4.35320431122153
CHEMBL3951611	CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc(C)cc4)n3)cc2)ccn1	12.645309007141	-0.414829979732161	12.645309007141	0.075849328398966	0.46520701786696	439.475	418.307	439.164439532	164	0	0.292979768373529	-0.457236902346383	0.457236902346383	0.292979768373529	0.818181818181818	1.54545454545455	2.27272727272727	16.480683331895	10.103522963587	2.1179527172516	-2.08823270569937	2.2348589407766	-2.18468886221721	6.01359522534905	0.095648172411831	1.42954816593276	1288.19913037836	23.2085315344407	18.0719391573566	18.0719391573566	16.0123716884966	10.1914231665597	10.1914231665597	7.16798529501158	7.16798529501158	4.74499061006517	4.74499061006517	3.00947357342305	3.00947357342305	-4.59	34374070.1966498	21.6348272607383	9.693582070633	5.36961653178376	190.257711934925	15.3704401618127	17.1929516614163	0	5.82440449799993	11.814359458703	0	14.5730528890909	9.96795704189442	0	0	29.8289197655434	43.3219396104603	36.7585639607455	5.69392799484846	14.3259373219437	17.5017457333866	0	20.268724166848	0	6.92373719969062	12.3644605866835	96.2055088808493	0	22.7564031531133	15.3704401618127	5.68738627468356	11.4990236665678	0	33.8139670042218	0	6.92373719969062	26.670858352689	79.1237248963039	0	11.2573794865455	0	106.1	5.90717972935151	9.58907436814364	0	17.4255122221999	22.8803379360998	11.126902983394	13.2445155542903	48.6614130508444	31.1892054735371	25.5855127708543	4.73686295380005	5.77398465338296	0	36.8485871253349	5.30523492478961	3.55542327756861	0.377275986670075	19.6935419380787	3.0645290052584	2.0120186457105	1.53607110987293	0.08	33	2	8	0	0	0	2	2	4	6	2	8	6	0	0	0	4	4.25122	124.3014	4.88405682306095
CHEMBL3932845	CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc(C)cc4)n3)cc2F)ccn1	14.6295116056978	-0.703305782345319	14.6295116056978	0.044143113022047	0.444855213340358	457.465	437.305	457.15501772	170	0	0.292981365174895	-0.454146518597819	0.454146518597819	0.292981365174895	0.911764705882353	1.67647058823529	2.41176470588235	19.1422624018052	10.1035043210528	2.13946371749732	-2.09963493719139	2.26922486479954	-2.18498585699305	6.0138354785713	0.095648120744602	1.47511181853142	1359.01976248758	24.0787750224437	18.3725533611762	18.3725533611762	16.4230552910195	10.297072069731	10.297072069731	7.28880900269231	7.28880900269231	4.81466081327362	4.81466081327362	3.05541299076427	3.05541299076427	-4.66	49591822.6382513	22.5309638201713	9.86472101554087	5.20978066725853	194.423247337852	15.3704401618127	11.4434398281324	11.5667326743298	5.82440449799993	11.814359458703	0	14.5730528890909	14.3583720895692	0	0	29.8289197655434	31.1892054735371	42.8249310292071	5.69392799484846	18.7163523696185	17.5017457333866	0	20.268724166848	0	6.92373719969062	12.3644605866835	95.9563626534336	0	22.7564031531133	15.3704401618127	10.0778013223584	11.4990236665678	0	33.8139670042218	0	12.7409580407365	26.670858352689	73.0573578278423	0	11.2573794865455	0	106.1	17.6315802997489	13.9794894158185	0	28.7047424340998	5.69392799484846	17.1932700518556	43.7068273997498	6.06636706846161	31.1892054735371	25.5855127708543	4.73686295380005	20.1592832961178	0	36.6163340389151	5.04337535688838	2.90927493542439	-1.55364081230412	16.312667850496	2.88247354418508	1.98337878740032	1.48018633621038	0.08	34	2	8	0	0	0	2	2	4	6	2	9	6	0	0	0	4	4.39032	124.2594	4.54683460747414
CHEMBL3942860	CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc(OC)cc4)n3)cc2)ccn1	12.6716313211905	-0.436681831584013	12.6716313211905	0.048296602061518	0.433471306452865	455.474	434.306	455.159354152	170	0	0.292979768373763	-0.496767802932085	0.496767802932085	0.292979768373763	0.794117647058823	1.5	2.20588235294118	16.4810763273496	10.1317196552925	2.11969597032048	-2.08888702929522	2.23854033357448	-2.18468882377605	6.01362794520816	0.095647877659535	1.4237002735086	1307.70708738177	23.9156383156272	18.4801874478205	18.4801874478205	16.5503764909573	10.3037956022555	10.3037956022555	7.0304614314494	7.0304614314494	4.78344230061531	4.78344230061531	3.04693105198831	3.04693105198831	-4.79	59539625.0750562	22.4055845877542	10.21859426635	5.3317829496922	195.371257164432	20.1073031156128	22.9424634947002	0	5.82440449799993	11.814359458703	0	14.5730528890909	9.96795704189442	0	0	0	60.6636706846161	36.7585639607455	12.803725536126	19.0628002757437	17.5017457333866	0	20.268724166848	0	0	19.4742581279611	90.6420573891523	0	28.5059149863972	20.1073031156128	5.68738627468356	17.2485354998517	0	40.9237645454994	0	0	21.107406860992	79.1237248963039	0	11.2573794865455	0	115.33	5.90717972935151	9.58907436814364	0	17.4255122221999	22.8803379360998	11.3129633249809	13.2445155542903	55.7712105921219	24.2654682738464	25.5855127708543	9.4737259076001	10.9428446359374	0	36.857336419795	5.29175094304264	2.27018289723551	1.04194582683846	19.0931309243867	3.03646187562877	0	3.13301314380216	0.08	34	2	9	0	0	0	2	2	4	7	2	9	7	0	0	0	4	3.9514	126.1164	4.84832376915295
CHEMBL3960319	CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc(OC)cc4)n3)cc2F)ccn1	14.64852521114	-0.713882202262398	14.64852521114	0.071695839359495	0.415376397321098	473.464	453.304	473.14993234	176	0	0.292981365175129	-0.496767802932085	0.496767802932085	0.292981365175129	0.885714285714286	1.65714285714286	2.37142857142857	19.1422631783569	10.1316749546417	2.14058295957319	-2.10000145911052	2.27065905448434	-2.18498577959399	6.0138683421763	0.095647825985007	1.4675316426198	1378.65339663782	24.7858818036303	18.7808016516401	18.7808016516401	16.9610600934803	10.4094445054268	10.4094445054268	7.15128513913013	7.15128513913013	4.85311250382376	4.85311250382376	3.09287046932954	3.09287046932954	-4.86	85889088.0625931	23.3032950897948	10.3838540971216	5.55861680731933	199.536792567359	20.1073031156128	17.1929516614163	11.5667326743298	5.82440449799993	11.814359458703	0	14.5730528890909	14.3583720895692	0	0	0	48.5309365476929	42.8249310292071	12.803725536126	23.4532153234186	17.5017457333866	0	20.268724166848	0	0	19.4742581279611	90.3929111617366	0	28.5059149863972	20.1073031156128	10.0778013223584	17.2485354998517	0	40.9237645454994	0	5.8172208410459	21.107406860992	73.0573578278423	0	11.2573794865455	0	115.33	17.6315802997489	13.9794894158185	0	28.7047424340998	11.4434398281324	11.6298185601586	43.7068273997498	25.3088987466624	12.1327341369232	25.5855127708543	9.4737259076001	25.3261700870287	0	36.6250833333752	5.02989137514141	1.65919508544413	-0.934707922405654	15.721132576449	2.85440641455545	0	3.05216238374505	0.08	35	2	9	0	0	0	2	2	4	7	2	10	7	0	0	0	4	4.0905	126.0744	4.61493022366807
CHEMBL3944562	CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4cccc(Cl)c4)n3)cc2)ccn1	12.6320674090614	-0.447314810084054	12.6320674090614	0.033627578587931	0.436295406974071	459.893	441.749	459.109817116	164	0	0.292979768399812	-0.457236902346383	0.457236902346383	0.292979768399812	0.878787878787879	1.66666666666667	2.42424242424242	35.4956920386659	10.1388685947092	2.1198536950177	-2.0882046225965	2.23887379125579	-2.18468889390587	6.30396110525789	0.095648271843846	1.43637798368479	1311.50643510542	23.2085315344407	17.4499036303658	18.2058325763843	16.0123716884966	9.88040540306433	10.2583698760736	6.81230723975189	7.24874302022387	4.51804127844107	4.75313838122881	2.93295789241938	3.12324574055858	-4.3	33905651.4873346	21.9140632308014	9.88296473131841	5.4953377446843	194.196036047411	15.3704401618127	17.1929516614163	0	5.82440449799993	11.814359458703	0	14.5730528890909	9.96795704189442	0	0	23.7336740271557	48.5309365476929	41.7811972744868	5.69392799484846	14.3259373219437	29.1026856236191	0	20.268724166848	0	0	12.3644605866835	95.6646907028936	0	22.7564031531133	15.3704401618127	5.68738627468356	11.4990236665678	11.6009398902325	33.8139670042218	0	0	21.107406860992	79.1237248963039	5.02263331374133	11.2573794865455	0	106.1	5.90717972935151	9.58907436814364	0	17.4255122221999	27.9029712498412	5.563451491697	19.4413591259033	54.5973036161545	12.1327341369232	25.5855127708543	16.3378028440326	5.76447177919976	6.04263418269671	36.7495679035806	5.85549847254796	2.17572825628573	0.274308806657705	18.8679395757524	3.0167454412609	0	1.53088335979598	0.041666666666667	33	2	8	0	0	0	2	2	4	6	2	9	6	0	0	0	4	4.5962	124.5744	4.68193666503724
CHEMBL3954130	CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccccc4)n3)cc2)ccn1	12.5911937808035	-0.415923086728045	12.5911937808035	0.074254940643864	0.484643454479061	425.448	406.296	425.148789468	158	0	0.29297976837351	-0.457236902346383	0.457236902346383	0.29297976837351	0.8125	1.5625	2.3125	16.4806821285323	10.1411542614393	2.11632789955931	-2.08748842010556	2.2337468796904	-2.18468862235012	6.01355243363734	0.095648342436902	1.42979425789956	1243.98415768234	22.3382880464376	17.1492894265462	17.1492894265462	15.6185248383792	9.78073956403676	9.78073956403676	6.66798529501157	6.66798529501157	4.46721283228739	4.46721283228739	2.89406522513473	2.89406522513473	-4.59	24322501.9910633	20.6734518859377	9.48071707282982	4.93132838171364	183.892769820529	15.3704401618127	17.1929516614163	0	5.82440449799993	11.814359458703	0	14.5730528890909	9.96795704189442	0	0	30.331835342308	36.3982024107697	36.7585639607455	5.69392799484846	14.3259373219437	17.5017457333866	0	20.268724166848	0	0	12.3644605866835	96.7084244576139	0	22.7564031531133	15.3704401618127	5.68738627468356	11.4990236665678	0	33.8139670042218	0	0	21.107406860992	85.1900919647655	0	11.2573794865455	0	106.1	5.90717972935151	9.58907436814364	0	17.4255122221999	22.8803379360998	5.563451491697	13.2445155542903	48.6614130508444	30.331835342308	25.5855127708543	4.73686295380005	5.76561730644419	0	36.7300282134062	5.293946337418	2.39589886151947	0.374031941905081	21.348666681135	3.05657288163247	0	1.5352377765396	0.041666666666667	32	2	8	0	0	0	2	2	4	6	2	8	6	0	0	0	4	3.9428	119.5644	5.13608262304214
CHEMBL2158010	CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1	13.025097597229	-4.58321557819072	13.025097597229	0.072602937052794	0.405799926624264	480.899	464.771	480.063459092	166	0	0.417418417744053	-0.457158524564253	0.457158524564253	0.417418417744053	1.03125	1.71875	2.40625	35.4956925849531	10.1646613169526	2.32952324811264	-2.14299363697148	2.35840435152191	-2.19268371927773	7.8039026025074	-0.136992498847122	1.68686368689947	1157.88383201486	23.3027541405048	16.4573190508247	18.0297445777709	15.1512169088303	9.0629910283196	9.84920379179269	6.35731083340728	7.17275925061175	4.0483384478327	4.58205081410467	2.61401921517826	3.0744128841105	-3.37	9687090.70233856	23.2964166125469	9.8371534069883	6.0820891952091	191.308314533398	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	17.6673069586941	48.6160758538164	36.7520222405806	10.5860848054383	22.7026452808963	46.2132024967226	0	10.3007671249535	0	6.17629851744348	17.6812491906899	77.0741599880544	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	23.8188133332792	23.0512671177007	6.17629851744348	0	16.0519166706173	60.7941471877676	5.02263331374133	0	0	75.28	16.7623833228818	17.9657823270963	0	22.4009308836083	17.1864099412514	12.1327341369232	25.3772496912135	30.331835342308	0	20.9343443329662	28.5556762870793	44.832495587138	10.8198636845855	15.6747667221331	7.7233622820068	-0.099609828822375	0.493679234974659	13.2220333368434	-3.13641435433138	0	1.4976011132501	0.095238095238095	32	3	6	0	0	0	2	1	3	4	3	11	5	0	0	0	3	5.7146	120.4406	4.79317412396815
CHEMBL2158748	CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1	11.6943637340509	-0.2782500127058	11.6943637340509	0.2782500127058	0.527429669050648	412.902	395.766	412.076074464	142	0	0.269257548139003	-0.457158524564253	0.457158524564253	0.269257548139003	1	1.71428571428571	2.46428571428571	35.4956920573633	10.259114025995	2.07238030268777	-2.12117927130753	2.24335956655594	-2.18719044789645	7.80389883422598	0.095755902637052	1.65818698322603	995.505676504924	19.9325106525018	14.9007759009867	16.4732014279328	13.5292084409022	8.32937765213909	9.11559041561218	5.67181932204071	6.51650339297656	3.62079906659363	4.07689952716504	2.3269746301383	2.68866504820356	-3.16	2139591.0001243	19.5974276887267	9.1634540655309	5.41838873632167	172.446766210223	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	0	9.77851570501903	0	0	0	17.6673069586941	54.682442922278	41.7746555543219	0	9.53140013787187	46.2132024967226	0	10.3007671249535	0	0	17.6812491906899	77.577075564819	0	11.4990236665678	20.687228765819	11.3747725493671	11.4990236665678	23.8188133332792	23.0512671177007	0	0	10.4884651789203	66.8605142562292	5.02263331374133	0	0	75.28	0	4.79453718407182	0	11.6011077242	21.6340938650339	11.3747725493671	6.19684357161308	43.4458743934469	24.2654682738464	20.9343443329662	28.5556762870793	5.82902442079525	11.2152198826203	15.7103202179391	9.80535251529374	1.86109868297741	0.819866049282813	17.7999676057802	1.52100230665932	0	1.54925942976298	0.05	28	3	6	0	0	0	2	1	3	4	3	8	5	0	0	0	3	4.6958	115.4386	4.61798295742513
CHEMBL2158747	CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3Cl)c2)ccn1	11.7089039204958	-0.288749281446827	11.7089039204958	0.268056084339281	0.458226329518289	447.347	431.219	446.037102112	148	0	0.269257548139003	-0.457158524564253	0.457158524564253	0.269257548139003	1.03448275862069	1.82758620689655	2.58620689655172	35.4968369239692	10.2586996678931	2.07946973830235	-2.12981812483359	2.26642218092123	-2.18914938556821	7.80392204551348	0.095755823405415	1.67709377493854	1062.15612063667	20.8027541405048	15.2013901048063	17.5297445777709	13.9398920434251	8.43502655531037	9.59920379179269	5.78909452000583	7.04097871768228	3.69804094694913	4.4499712034571	2.37582149842136	3.05936871798421	-2.87	3082163.08565626	20.8537864826717	9.55624854448293	5.80379455590897	182.750032437104	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	0	9.77851570501903	0	0	0	29.2682468489266	48.6160758538164	36.0872692796384	10.7100195884249	9.53140013787187	57.8141423869551	0	10.3007671249535	0	0	17.6812491906899	76.5333418100987	0	11.4990236665678	20.687228765819	11.3747725493671	11.4990236665678	35.4197532235117	23.0512671177007	0	0	10.4884651789203	60.7941471877676	10.0452666274827	0	0	75.28	0	4.79453718407182	0	11.6011077242	38.0314997281423	0	6.19684357161308	49.5122414619085	12.1327341369232	20.9343443329662	40.1566161773118	5.82702853602159	17.3866831415859	15.7211638567315	9.97355768794953	1.62005036248769	0.76752810053181	15.5395574803626	1.51082533975159	0	1.54249438346669	0.05	29	3	6	0	0	0	2	1	3	4	3	9	5	0	0	0	3	5.3492	120.4486	4.42250820016278
CHEMBL2158751	CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)ccn1	13.2927947191451	-0.97067389882847	13.2927947191451	0.19349295972853	0.54016660060578	414.437	398.309	414.096203192	148	0	0.269257548139003	-0.457158524564253	0.457158524564253	0.269257548139003	0.96551724137931	1.68965517241379	2.41379310344828	32.0920473828274	10.2566316779724	2.07921930222733	-2.12231584607558	2.24357308028006	-2.18883853972706	7.80389735971361	0.095754673102786	1.66729028500657	1062.15612063667	20.8027541405048	15.2013901048063	16.017886685734	13.9398920434251	8.43502655531037	8.84327484577423	5.79381426043755	6.20206255090141	3.69617845718596	3.9003026024179	2.36763795888652	2.60334021928204	-3.59	3120043.27703873	20.1521855294785	9.06738366943597	5.45395539616554	170.474570789193	20.687228765819	17.1929516614163	16.7468785668165	0	5.90717972935151	0	9.77851570501903	8.78083009534964	0	0	6.06636706846161	42.5497087853548	42.8183893090422	0	18.3122302332215	34.6122626064901	0	10.3007671249535	0	0	17.6812491906899	78.1225168647078	0	11.4990236665678	20.687228765819	20.1556026447168	11.4990236665678	12.2178734430467	23.0512671177007	0	11.6344416820918	10.4884651789203	60.7941471877676	0	0	0	75.28	11.6344416820918	13.5753672794215	0	16.7135446089247	22.8737962159349	12.1327341369232	25.3772496912135	30.331835342308	0	20.9343443329662	16.9547363968467	32.0654982594631	5.19430701550714	15.6587265723109	8.40161979471105	1.15895575574418	-1.28325949767302	13.4779427449342	1.47507849773185	0	1.51779752393735	0.05	29	3	6	0	0	0	2	1	3	4	3	9	5	0	0	0	3	4.3206	110.3446	4.48017200622428
CHEMBL2158765	CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c2)ccn1	12.2362871706099	-4.75085459861954	12.2362871706099	0.218805146747492	0.447633066128433	462.453	445.317	462.097346064	166	0	0.572596317337382	-0.457158524564253	0.572596317337382	0.457158524564253	0.9375	1.625	2.3125	32.0920476130766	10.2573377736921	2.3046423251747	-2.13030045920567	2.25624729105094	-2.19174727897647	7.80389917467568	-0.274189888610091	1.60713141779317	1107.94405154409	23.1396174336883	16.564953137469	17.3814497183967	15.2136598527697	9.11559041561218	9.52383870607604	6.23710650404505	6.64535479450892	3.86447231508117	4.0685964603131	2.5336939357476	2.76939619614311	-3.86	10226429.1683469	22.8169338750507	9.96461969514571	6.84172833542797	186.118593536023	25.4240917196191	22.9424634947002	5.11243688472476	0	5.90717972935151	6.36235885903038	9.77851570501903	0	0	13.1712451430245	6.06636706846161	54.682442922278	36.7520222405806	0	27.4395082346964	34.6122626064901	0	10.3007671249535	0	6.36235885903038	17.6812491906899	72.5544422510776	0	17.2485354998517	25.4240917196191	24.5460176923916	17.2485354998517	12.2178734430467	29.413625976731	0	0	10.4884651789203	66.8605142562292	0	0	0	84.51	6.36235885903038	17.9657823270963	0	22.4630564422086	22.8737962159349	0	43.5763508965983	30.331835342308	0	25.6712072867662	16.9547363968467	46.3164407736473	5.24363102134404	15.6840176733339	8.53731172691807	1.30264826326471	0.250817396592885	15.1934002995063	-3.28649029210172	0	1.50822313749452	0.095238095238095	32	3	7	0	0	0	2	1	3	5	3	11	6	0	0	0	3	4.941	117.1116	4.45967052520913
CHEMBL2158755	CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)ccn1	12.8487087083401	-4.44143317078331	12.8487087083401	0.113230299108727	0.475907095011716	446.454	429.318	446.102431444	160	0	0.415985514523674	-0.457158524564253	0.457158524564253	0.415985514523674	0.967741935483871	1.61290322580645	2.29032258064516	32.0920475364022	10.1697982055377	2.29936072823736	-2.13432565769575	2.30504640053302	-2.19147665632783	7.80389936041745	-0.137096945296871	1.66884141954106	1105.73299575947	22.4325106525018	16.1567048470051	16.9732014279328	14.7405333063073	8.95734212514831	9.36559041561218	6.24348995913612	6.65173824959998	3.96647531157528	4.17059945680721	2.56703054024121	2.80273280063672	-3.66	6695423.75215076	22.0348365053676	9.43468238425291	6.15786971359949	181.005048306516	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	12.1327341369232	48.6160758538164	36.7520222405806	5.563451491697	22.7026452808963	34.6122626064901	0	10.3007671249535	0	6.17629851744348	17.6812491906899	78.1178937427746	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	12.2178734430467	23.0512671177007	6.17629851744348	0	16.0519166706173	66.8605142562292	0	0	0	75.28	11.7397500091405	17.9657823270963	0	22.4009308836083	17.1864099412514	12.1327341369232	31.4436167596751	30.331835342308	0	20.9343443329662	16.9547363968467	44.3048179266951	5.18984272979285	15.6663272797712	8.21854844658438	0.199739730960386	0.530764404968483	14.6239459066273	-2.9869499111467	0	1.50296348574691	0.095238095238095	31	3	6	0	0	0	2	1	3	4	3	10	5	0	0	0	3	5.0612	115.4306	4.61083391563547
CHEMBL600839	CNC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1	12.400880977021	-0.193400205761317	12.400880977021	0.150256546645019	0.654952305757163	325.364	306.212	325.131408088	124	0	0.250520304206842	-0.496738587885134	0.496738587885134	0.250520304206842	1	1.70833333333333	2.29166666666667	16.4711194206292	10.0647384156536	2.10800362210792	-2.07461808214828	2.24478137558334	-2.16896726776206	6.08529000759541	0.096196109530593	2.19566121287279	763.436297380533	17.526733258566	13.8291455845621	13.8291455845621	11.5832486579691	7.35307784113692	7.35307784113692	4.96493073946727	4.96493073946727	3.49919635151082	3.49919635151082	2.15825513835953	2.15825513835953	-3.08	259395.916629478	17.2766386062124	7.9654152249135	4.01098907924021	140.453485936862	14.7905145116064	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	18.2087542437571	41.9713069408389	12.6111234743742	19.7830465742521	19.0628002757437	17.7664447825503	0	5.31678860400633	0	0	21.2672670652323	65.2309440611561	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	32.9576917409487	0	0	26.2794288432346	48.5405895860652	0	6.07602010683388	0	64.63	0	9.58907436814364	0	11.6904246757164	22.6259266499618	5.563451491697	13.1858176481114	62.6980591100199	0	5.31678860400633	9.4737259076001	10.3614873917037	0	23.8986539468911	2.55909717385322	1.80869299680131	0.72846892697445	12.0214550361886	3.15384141156463	0	4.63496978268963	0.157894736842105	24	1	5	0	0	0	2	0	2	4	1	5	6	0	0	0	2	2.9595	92.7427000000001	5.67162039656126
CHEMBL1289926	CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1	12.075732222705	-0.09012664826535	12.075732222705	0.09012664826535	0.524190817351297	386.48	368.336	386.120132196	138	0	0.251671945774941	-0.355076705101617	0.355076705101617	0.251671945774941	1.07142857142857	1.92857142857143	2.75	32.1665802751142	10.1655201785954	2.11194691452075	-2.07549597702857	2.32388713899594	-2.17918034830488	7.99087460136928	0.095995735973558	1.60253687299601	1151.64535293021	19.3467242148749	15.2164772713928	16.0329738523205	13.7415147406675	8.80613459671288	9.6226311776406	6.08151932027258	7.19687439192299	4.25008116971661	5.31562649291324	2.85416711429851	3.83826495477011	-3.38	4402971.94566574	18.0053051735014	8.1029014248969	3.81858350593117	166.448825749092	5.31678860400633	0	0	0	5.90717972935151	0	14.8771975133201	0	5.09868180830104	0	29.9609861547759	54.616609692899	28.4217067197906	22.4680081990102	4.79453718407182	40.7240298244914	0	20.4981307415556	0	9.79096695103555	7.04767198267719	83.8118217376231	0	0	5.31678860400633	0	0	11.7618849493911	28.136193849578	0	0	21.7458446654657	76.6514812072647	0	23.0549651457488	0	70.67	0	4.79453718407182	0	5.90717972935151	5.563451491697	32.0817478728135	0	25.0064005036814	72.8157108982839	20.4981307415556	0	0	1.55561207983602	18.3115184562751	11.2143426977948	3.36239224229883	-0.09012664826535	19.5116714153689	5.66192521531134	0	1.63933120804694	0.045454545454546	28	2	5	0	0	0	2	2	4	4	2	6	5	0	0	0	4	4.6391	113.2139	4.78436243656494
CHEMBL3736275	CNC(=O)c1cnc2ccc(-c3ccc(N)nc3)cc2c1Nc1ccc(C(C)(C)C#N)cc1	12.6339421325361	-0.586145344745668	12.6339421325361	0.241955199282039	0.414333379680882	436.519	412.327	436.201159388	164	0	0.254232557944571	-0.383702159606873	0.383702159606873	0.254232557944571	1	1.72727272727273	2.36363636363636	16.1490029967518	9.86233779364385	2.19862421807221	-2.17777808125061	2.33139100816163	-2.19365906741752	6.08264510409145	0.096346045922529	1.83018625521379	1369.3192013361	23.587211190881	18.6780923072393	18.6780923072393	15.8180302304928	10.4774524010421	10.4774524010421	8.26881966592734	8.26881966592734	5.61477696054929	5.61477696054929	3.56882566973727	3.56882566973727	-4.44	27260524.9233028	21.7792359775815	8.59511442498202	4.31990174265143	191.849921557374	16.3672446851748	5.81786277783503	0	0	5.90717972935151	0	9.77851570501903	4.98397852094721	5.26189155473849	0	18.1991012053848	61.3725797935449	36.0784211067487	28.2517502661859	4.79453718407182	34.0027399886347	5.26189155473849	15.2847456459007	0	19.262464868778	18.0981280638457	78.1178937427747	0	17.1961242961863	16.3672446851748	17.1926353272022	0	0	22.9228087539231	5.41499046939678	11.3311128675308	29.7689145668471	66.9909907593806	0	22.029827915475	0	116.72	5.41499046939678	10.0564287388103	0	5.90717972935151	17.0687005442156	33.2806656818556	0	25.5077261943649	62.3784109470741	26.6707555626993	5.73366747716219	0	0	21.2995861799456	16.2779744977612	10.5206590525088	0.210347675871441	19.4750446107375	3.28810314018439	3.75611935987026	1.58883214978751	0.153846153846154	33	4	7	0	0	0	2	2	4	6	3	7	5	0	0	0	4	4.78338	131.1403	5.7594507517174
CHEMBL3735181	CNC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(C(C)(C)C#N)cc1	12.7567946898467	-0.585373620714586	12.7567946898467	0.229714016409543	0.311455807230049	471.564	446.364	471.20591042	176	0	0.254232557944571	-0.35499540159572	0.35499540159572	0.254232557944571	0.888888888888889	1.63888888888889	2.38888888888889	16.1490046877384	9.86233548801634	2.19936834048213	-2.17804195700949	2.33651892548319	-2.19365587891698	6.08387794986288	0.09634568208689	1.62635469661031	1648.81654398954	25.2858818036303	20.3327928456185	20.3327928456185	17.3905098755642	11.6827942023036	11.6827942023036	9.21377406857812	9.21377406857812	6.41889758521645	6.41889758521645	4.22166628387915	4.22166628387915	-4.76	168946687.140994	23.0039703618193	9.12137749702099	4.23088115896254	209.191695392097	10.6335772080127	0	0	0	5.90717972935151	0	14.7624942259662	0	5.26189155473849	0	36.3982024107697	61.3725797935449	41.4646453212135	33.7684509838021	4.79453718407182	39.0878021428807	5.26189155473849	15.2847456459007	0	19.262464868778	12.3644605866835	96.3169949481595	0	17.1961242961863	10.6335772080127	11.3747725493671	0	0	22.9228087539231	5.41499046939678	11.3311128675308	29.7689145668471	85.1900919647655	0	32.9327528475561	0	90.7	5.41499046939678	10.0564287388103	0	5.90717972935151	11.2508377663806	44.1835906139367	0	13.2445155542903	86.7743557240721	32.737122631161	0	0	0	21.9025164716711	17.4820407011941	5.92829538426797	-0.229714016409543	26.1670471564695	3.45458062547501	3.77514572041448	1.60342129025078	0.133333333333333	36	2	6	0	0	0	3	2	5	5	2	6	5	0	0	0	5	6.35438	144.2339	5.14752000636314
CHEMBL1770266	CNC(=S)SCC1=CCOC1=O	10.9076185752079	-0.220923091458806	10.9076185752079	0.220923091458806	0.528275530073443	203.288	194.216	203.007470528	66	0	0.334486679335332	-0.458055989553882	0.458055989553882	0.334486679335332	1.91666666666667	2.66666666666667	3.16666666666667	32.1811238683597	10.3164448396981	2.15905796742377	-2.00240894897404	2.13611521312814	-2.12478013392618	8.22606323961406	-0.135325642362125	2.32038977908176	237.560875042987	8.97469149468816	6.62455699341818	8.25755015527363	5.73638210521845	3.4443236657693	4.83817051588665	2.15395687874732	3.80622210506748	1.36923874743304	2.84857092724682	0.727295438990121	1.5707084277093	-0.55	671.553650799837	9.53733624454148	4.46934842734163	2.49352324904611	80.5402893142245	10.0536515578064	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	6.07602010683388	18.3736301194932	0	9.53140013787187	34.2695977659486	0	5.31678860400633	0	0	19.4074075539369	11.6491246369032	0	0	5.31678860400633	0	0	23.9797583924378	29.6972469274477	9.53140013787187	0	0	11.6491246369032	0	0	0	38.33	0	4.79453718407182	0	5.96930528795185	22.2533741868879	0	11.7618849493911	13.1236920895111	0	5.31678860400633	16.9547363968467	5.41322208049887	6.32968442932729	10.9076185752079	2.81881141345427	0.706111111111111	0.374817649281935	0	1.78532407407407	0.403811649659864	1.76059901738473	0.428571428571429	12	1	3	0	1	1	0	0	0	4	1	5	2	0	0	0	1	0.7071	53.1577	4.11633856484638
CHEMBL4643263	CNC1=C([N+](=O)[O-])C(c2ccc([N+](=O)[O-])cc2)Nc2ncnn21	11.5121686822877	-0.814857331821618	11.5121686822877	0.089630653187201	0.627402203144113	317.265	306.177	317.087251832	118	0	0.314336642033808	-0.367497856390819	0.367497856390819	0.314336642033808	1.21739130434783	1.91304347826087	2.47826086956522	16.6324440449699	10.0207760117505	2.37478561294697	-2.23990955056904	2.33789403195808	-2.31668905994438	5.59157352241281	-0.428915798401288	2.10842758941525	811.071623472105	16.5601134533856	11.833162754493	11.833162754493	11.0240758054532	6.5021211204148	6.5021211204148	4.66239902041057	4.66239902041057	3.41979002128848	3.41979002128848	2.40178917120105	2.40178917120105	-3.5	220781.688237403	14.4378042184965	5.36390532544379	2.32934443288241	128.485388847557	10.6335772080127	12.3691609039125	0	11.7693133770289	5.68738627468356	5.69703931305583	20.2286365375311	0	14.7644632643934	0	0	17.6961856286202	19.1804061196004	9.84662209763534	9.84662209763534	17.4566996517125	0	20.0812518683998	0	6.04184082914796	12.3644605866835	62.081915690895	0	0	10.6335772080127	11.6357255556701	0	0	31.658757344706	0	20.2286365375311	11.605292320845	36.2898276616668	0	5.8209740960424	0	141.05	15.8884629267833	20.2286365375311	0	17.2053996837818	11.5117907726835	0	35.2745912837562	7.04767198267719	0	20.7162375372609	0	1.29168981481481	0	25.1992318895597	31.8521713384619	0.260974033131772	0.521208847736626	4.72396636432351	1.27326859521484	0	1.54415578342346	0.166666666666667	23	2	11	0	1	1	1	1	2	9	2	11	4	0	0	0	3	0.9753	78.7522	4.1868862459921
CHEMBL4644521	CNC1=C([N+](=O)[O-])C(c2cccc(F)c2)Nc2ncnn21	13.4027617945326	-0.824212962962963	13.4027617945326	0.151759259259259	0.650955683895041	290.258	279.17	290.092751812	108	0	0.314338422521799	-0.367497856339378	0.367497856339378	0.314338422521799	1.52380952380952	2.33333333333333	3	19.1421447853494	10.0237698578789	2.37426462204827	-2.24069490910095	2.33329415259057	-2.31722456252464	5.58802132989722	-0.428907986016303	2.19113728442902	740.853811423592	14.9827631841959	10.9474170510745	10.9474170510745	10.1133922029302	6.10234818749932	6.10234818749932	4.3687625595083	4.3687625595083	3.16455715197287	3.16455715197287	2.29945249686003	2.29945249686003	-2.97	87877.3599469328	13.0335620558179	4.85256127710673	2.07773385813172	117.997948527983	10.6335772080127	18.1863817449584	0	11.7693133770289	0	5.69703931305583	10.1143182687656	4.39041504767482	14.7644632643934	0	12.1327341369232	17.6961856286202	7.04767198267719	4.92331104881767	9.31372609649249	11.7693133770289	0	20.0812518683998	0	6.04184082914796	12.3644605866835	57.7848182631753	0	0	10.6335772080127	10.3387543286613	0	0	26.7354462958883	0	15.9315391098115	11.605292320845	36.2898276616668	0	5.8209740960424	0	97.91	16.7823727190115	14.5047333164404	0	11.5180134090982	11.5117907726835	0	29.2082242152946	13.1140390511388	0	20.7162375372609	0	14.7022959971025	0	14.9186848072562	21.023943058705	0.282222222222223	0.078489229024944	4.82427965167548	1.28293225623583	0	1.55381944444444	0.166666666666667	21	2	8	0	1	1	1	1	2	7	2	9	3	0	0	0	3	1.2062	72.0558	4.2548471049231
CHEMBL4636854	CNC1=C([N+](=O)[O-])C(c2ccccc2)Nc2ncnn21	11.4452319538927	-0.57837962962963	11.4452319538927	0.010833333333334	0.64027888332004	272.268	260.172	272.102173624	102	0	0.314336570890721	-0.367497856391284	0.367497856391284	0.314336570890721	1.4	2.15	2.8	16.6294516357121	10.0271440836054	2.3713048481024	-2.23994716104277	2.32935051380869	-2.31641021525659	5.58755155638949	-0.428905930361674	2.18985089967275	678.265811304012	14.1125196961929	10.6468028472549	10.6468028472549	9.71954535281284	6.00268234847175	6.00268234847175	4.22444061476799	4.22444061476799	3.11545586766616	3.11545586766616	2.25879012115394	2.25879012115394	-2.9	63147.1471081749	12.15013568707	4.64908119198085	1.77718045713677	113.832413125057	10.6335772080127	12.3691609039125	0	11.7693133770289	0	5.69703931305583	10.1143182687656	0	14.7644632643934	0	30.331835342308	5.563451491697	7.04767198267719	4.92331104881767	4.92331104881767	11.7693133770289	0	20.0812518683998	0	6.04184082914796	12.3644605866835	58.033964490591	0	0	10.6335772080127	5.94833928098649	0	0	26.7354462958883	0	10.1143182687656	11.605292320845	42.3561947301284	0	5.8209740960424	0	97.91	10.9651518779656	10.1143182687656	0	5.69703931305583	11.7693133770289	5.563451491697	11.0091230099097	7.04767198267719	30.331835342308	20.7162375372609	0	1.38648148148148	0	15.1120190854119	21.3078646227009	0.803611111111111	0.78139455782313	8.63414595930965	1.35179799697657	0	1.62268518518519	0.166666666666667	20	2	8	0	1	1	1	1	2	7	2	8	3	0	0	0	3	1.0671	72.0978	4.3465945093355
CHEMBL4637623	CNC1=C([N+](=O)[O-])C(c2ccccc2Cl)Nc2ncnn21	11.5134481292517	-0.714953703703704	11.5134481292517	0.066111111111111	0.661632077569468	306.713	295.625	306.063201272	108	0	0.314392988118678	-0.36749784944209	0.36749784944209	0.314392988118678	1.47619047619048	2.23809523809524	2.9047619047619	35.4956916685146	10.0242426517791	2.38156078314478	-2.24595680206219	2.36036135767192	-2.3181712115316	6.31033522241375	-0.428903960984012	2.22116319553628	740.853811423592	14.9827631841959	10.9474170510745	11.703345997093	10.1302289553358	6.10833125164303	6.48629572465226	4.3352699569673	4.74247008370791	3.19877687987718	3.54298292778291	2.30635244191037	2.55119476260856	-2.61	90332.4846962626	13.376621594936	5.05820106846165	2.09028994574447	124.135679351939	10.6335772080127	6.32732007476454	6.04184082914796	11.7693133770289	0	5.69703931305583	10.1143182687656	0	14.7644632643934	0	29.8000410956173	6.06636706846161	17.6337567881155	4.92331104881767	4.92331104881767	23.3702532672614	0	20.0812518683998	0	6.04184082914796	12.3644605866835	56.9902307358707	0	0	10.6335772080127	5.94833928098649	0	11.6009398902325	26.7354462958883	0	10.1143182687656	11.605292320845	36.2898276616668	5.02263331374133	5.8209740960424	0	97.91	10.9651518779656	10.1143182687656	0	11.5180134090982	16.5344240864248	0	11.0091230099097	31.3131402565236	0	20.7162375372609	11.6009398902325	1.35265684051398	6.17106512975561	15.1215101410935	21.7406688555052	0.538395061728395	0.672258755353994	6.25910659171076	1.32561460695389	0	1.59650179516251	0.166666666666667	21	2	8	0	1	1	1	1	2	7	2	9	3	0	0	0	3	1.7205	77.1078	4.19839051197268
CHEMBL3787509	CNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.5580154094976	-0.442428534685479	12.5580154094976	0.146731491979508	0.725229154764215	361.401	342.249	361.142641468	136	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.18518518518519	1.92592592592593	2.7037037037037	16.3926727511136	9.98458553152834	2.33343734836329	-2.21404988989143	2.32039939872507	-2.33540613009384	6.04113776855968	-0.131448860937143	1.767521045728	1072.72693643944	18.8027541405048	14.8842385858505	14.8842385858505	13.169035095596	8.79487680391555	8.79487680391555	6.43129596593942	6.43129596593942	4.63056225957384	4.63056225957384	3.33316143641081	3.33316143641081	-3.25	2446392.40055003	17.1782470084724	7.16731529656608	3.26775400846521	155.65699877415	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	48.5309365476929	24.7438576112974	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	5.10140752573972	12.462662452074	13.5924283885898	82.2106971711599	0	0	10.9423749230843	0	0	0	30.2202056446665	4.79453718407182	0	23.589565435468	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	18.493776964412	23.2789782590359	10.9496757061618	5.00891252395453	19.1804061196004	48.5309365476929	10.4181961297461	4.41715093705335	5.43718718505921	0	25.060332035222	9.66167603268478	2.03039531424497	-0.146731491979508	18.6068526658827	0.460880810657597	0.173056580848338	1.71635086737991	0.190476190476191	27	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	2.6901	103.5937	5.63827216398241
CHEMBL388978	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	13.3220807397352	-0.75989205404384	13.3220807397352	0.00356722936088	0.405842479408347	466.541	440.333	466.200490692	176	0	0.252133443346649	-0.374791341154249	0.374791341154249	0.252133443346649	1.05714285714286	1.77142857142857	2.51428571428571	16.5773167272374	9.92662267654072	2.52561437883187	-2.47949869390684	2.53099274824496	-2.59261346219855	6.30508209687908	-0.255656980094796	1.72290830115793	1748.01257454053	23.6370992436457	19.8842385858505	19.8842385858505	17.0798653531148	12.2531214832323	12.2531214832323	10.1374733956697	10.1374733956697	8.59624047027714	8.59624047027714	7.33428657167735	7.33428657167735	-3.39	283668581.964229	19.8678810773579	6.42895909166139	2.12402399096565	201.116589671309	29.2415024111955	12.3318675584832	5.72498559397025	0	5.90717972935151	0	4.79453718407182	0	0	0	36.3982024107697	31.667594810988	47.6621132571233	27.630254362162	14.2682630916719	49.5188794576757	0	19.7677765035954	0	43.9880092101306	14.1574695239547	59.6578395310869	0	0	10.6335772080127	0	0	0	41.3446557657852	21.7434679074829	0	35.4939001608173	48.5309365476929	0	43.6116997283242	0	69.45	5.72498559397025	4.79453718407182	0	24.2808881169826	6.54475640591258	61.1594243346442	0	7.10979754127753	7.04767198267719	75.2224502509789	9.4737259076001	17.9577966479802	0	13.3220807397352	11.0344347582799	5.50761983497103	0.00356722936088	16.9697351479172	0.336712123120852	2.68314240047871	3.7682444514894	0.321428571428571	35	2	7	0	3	3	3	2	5	6	2	7	2	0	1	1	8	4.354	135.6479	5.26829840057706
CHEMBL4169968	CNc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O	14.3192354024943	-1.45550204186613	14.3192354024943	0.22477211409255	0.594887830475011	295.274	281.162	295.108067528	112	0	0.165673449518232	-0.391809667436127	0.391809667436127	0.165673449518232	1.33333333333333	2.0952380952381	2.71428571428571	19.1428272378442	10.1272064468154	2.42844062920386	-2.18483447775606	2.38209468643243	-2.2996111891478	5.82256988036176	0.0261592424282	2.15330723261018	715.980852401553	15.1458998910125	11.1023177686436	11.1023177686436	10.0957541127252	6.30459974820106	6.30459974820106	4.7078859521061	4.7078859521061	3.63604718157501	3.63604718157501	2.55410059906401	2.55410059906401	-2.1	88808.9851980546	13.8635768411895	5.02394728825385	1.89247243027589	118.148402959866	25.2034704363198	35.9206682764435	11.4650399986028	0	0	0	0	19.3423506105165	0	0	0	0	12.6207765127465	12.9342020392775	19.7099972321969	16.981740716219	0	19.519035210633	0	18.2497736046446	18.9713425511964	24.0546185590165	0	0	5.31678860400633	10.2082778255098	0	0	60.7011041178418	0	0	6.04184082914796	24.0546185590165	0	11.163877938384	0	116.32	30.6835294485756	14.6034698373562	0	5.57310453006927	16.981740716219	0	17.2217397973204	7.04767198267719	0	20.268724166848	5.10652739484071	15.6423835506425	0	12.1475231481481	31.7663207690611	0.517707572226422	-0.305579149869824	-1.17429988662132	-0.263951509616193	-0.662758566389519	1.66598740575202	0.416666666666667	21	4	8	1	0	1	0	2	2	8	4	9	3	0	0	0	3	-0.6396	71.1401	4.8153085691824
CHEMBL4062280	CO/C=C(\C=C\c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1	9.92611399942881	0.073802839993768	9.92611399942881	0.073802839993768	0.555211164202961	372.417	348.225	372.157288488	144	0	0.202799063086106	-0.504240214910508	0.504240214910508	0.202799063086106	0.814814814814815	1.44444444444444	1.92592592592593	16.5305209106359	10.0361621421613	2.14319821747226	-2.14240651587593	2.39895293371245	-1.96495369313299	5.80486093370193	0.323783618425196	2.43131330524592	813.555743556631	19.8111903089421	16.1072572013363	16.1072572013363	13.0699418654136	8.15914023860215	8.15914023860215	5.48752980921415	5.48752980921415	3.90112947843268	3.90112947843268	2.5749568281472	2.5749568281472	-3.28	1015189.63395848	20.0370787905447	9.42655133546941	4.66632932475741	158.755730190492	28.7908421638409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	18.2184072821294	35.3923712572404	5.57310453006927	41.8110681548085	28.7908421638409	11.6491246369032	0	0	0	0	35.5489877063877	53.7968388809567	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	40.6555151012284	4.73686295380005	0	11.126902983394	42.6699358975627	0	11.6491246369032	0	66.38	0	5.10652739484071	0	5.74951183328391	22.9980473331356	16.7000075134633	7.10979754127753	46.8340047504541	30.3511414190526	0	23.6843147690002	26.450454550098	0	0	9.92611399942881	2.41216597904594	2.10407813894053	8.83516070374431	5.33254653250189	0	7.77281342957382	0.238095238095238	27	1	6	0	0	0	2	0	2	6	1	6	8	0	0	0	2	4.1273	104.7768	5.27368038788922
CHEMBL3087533	CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2c(Cl)cccc21	12.5284743324557	-0.383473268161705	12.5284743324557	0.222584922743202	0.426486487566189	353.806	333.646	353.1142338	130	0	0.280582121378296	-0.398477331879022	0.398477331879022	0.280582121378296	1.33333333333333	2.08333333333333	2.79166666666667	35.4956918531123	10.1198024674457	2.35354752504618	-2.17286924782478	2.35897485512341	-2.30864375741885	6.55496667948499	-0.128840695960447	1.95195039594308	648.209735703674	17.526733258566	13.4190416255889	14.1749705716073	11.5957541127252	7.74627828673371	8.12424275974294	5.41445488608666	5.82165501282726	3.80238595395273	4.10738065534764	2.68312117754216	2.95967964917578	-2.12	262496.221188857	18.2220093892122	8.65383621036806	4.0402386041348	144.722177857233	9.73749831458711	7.10979754127753	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	41.7310299997583	18.9080103143136	18.5290295205356	10.7100195884249	19.6339159766576	34.8143706263898	0	5.4800965981212	5.15571272675054	32.1041081146301	18.5544636780406	28.7851860108231	0	0	10.3800063289717	5.68738627468356	0	11.6009398902325	36.3878514334411	14.4266629518803	0	37.667559606327	23.3548139321354	5.02263331374133	0	0	91.23	0	9.58907436814364	0	17.5260444614737	35.6598707318865	19.262464868778	7.10979754127753	28.5791075343565	0	5.15571272675054	21.6457814987464	0	6.25069743723374	29.8357913662601	12.7442585984224	3.20913558745827	-0.606058190904906	5.30924017049215	3.45119243748498	0.518350576341648	1.39850312832279	0.4375	24	2	7	0	1	1	1	0	1	5	2	8	8	0	0	0	2	2.493	90.3652000000001	6.53760200210104
CHEMBL3087530	CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccc(Br)cc21	12.5308880386789	-0.370700022888459	12.5308880386789	0.162399737558016	0.400192723946542	398.257	378.097	397.06371822	130	0	0.28053542293509	-0.398477333450601	0.398477333450601	0.28053542293509	1.33333333333333	2.08333333333333	2.79166666666667	79.9187311886423	10.1208955557099	2.33866292705191	-2.16201095553497	2.31818697296479	-2.30682091190062	9.10300902646375	-0.128840713520704	1.92946558302089	648.209735703674	17.526733258566	13.4190416255889	15.0050381647036	11.5789173603195	7.74029522259001	8.53329349214736	5.43992290318513	6.35559843197682	3.79507827799207	4.28832991670911	2.65217671916838	3.01326197962586	-1.93	254994.985488653	18.4092550780694	8.7917792314436	4.32712412114007	148.286459235993	9.73749831458711	7.10979754127753	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	33.9272998705519	31.0407444512369	23.001749036368	5.68738627468356	19.6339159766576	39.1433746341066	0	5.4800965981212	5.15571272675054	32.1041081146301	18.5544636780406	28.2352722129142	0	0	10.3800063289717	5.68738627468356	0	15.9299438979493	36.3878514334411	14.4266629518803	0	37.667559606327	27.8275334479678	0	0	0	91.23	0	9.58907436814364	0	11.814359458703	25.0980846545353	34.986022150991	7.10979754127753	10.3800063289717	18.1991012053848	21.0856566246999	10.0448416085139	0.876725019533496	3.40595175077047	29.9542297683939	12.2830818684128	3.52355140833742	-0.533099760446476	5.64090068868259	3.59317802425148	0.585710742630385	1.4197704894339	0.4375	24	2	7	0	1	1	1	0	1	5	2	8	8	0	0	0	2	2.6021	93.0552000000001	5.05012229596313
CHEMBL3087532	CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccc(C)cc21	12.5461941611279	-0.366262153065974	12.5461941611279	0.141566404224683	0.433100723876817	333.388	310.204	333.168856216	130	0	0.280534889455539	-0.398477336526178	0.398477336526178	0.280534889455539	1.29166666666667	2.04166666666667	2.75	16.6186123423983	10.0833548215664	2.33722724977304	-2.16293798412651	2.30308597852379	-2.30682157836556	6.53849570506853	-0.128840847636407	1.92946558302089	642.722867402418	17.526733258566	14.0410771525796	14.0410771525796	11.5789173603195	8.0513129860854	8.0513129860854	5.79905528213877	5.79905528213877	3.98853396056227	3.98853396056227	2.79379610782269	2.79379610782269	-2.41	254994.985488653	17.9363005976194	8.44435075956873	4.1091795007381	140.783853744748	9.73749831458711	7.10979754127753	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	29.6271745327612	31.8981145824659	18.5290295205356	5.68738627468356	19.6339159766576	23.2134307361573	0	5.4800965981212	5.15571272675054	39.0278453143207	18.5544636780406	29.3260041887788	0	0	10.3800063289717	5.68738627468356	0	0	36.3878514334411	14.4266629518803	6.92373719969062	43.231011098024	23.3548139321354	0	0	0	91.23	0	9.58907436814364	0	11.814359458703	25.0980846545353	36.0767541268556	7.10979754127753	10.3800063289717	25.1228384050755	5.15571272675054	10.0448416085139	0	0	30.0095018772375	12.3072485350795	4.69847795848316	-0.507828557290657	5.85444235534926	3.63306271395151	2.57360587775589	1.4314892394339	0.470588235294118	24	2	7	0	1	1	1	0	1	5	2	7	8	0	0	0	2	2.14802	90.0922	6.45593195564972
CHEMBL3087529	CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccc(Cl)cc21	12.5031102609011	-0.378753934788525	12.5031102609011	0.200208379533325	0.426486487566189	353.806	333.646	353.1142338	130	0	0.280535654677237	-0.398477332107061	0.398477332107061	0.280535654677237	1.33333333333333	2.08333333333333	2.79166666666667	35.4956915863635	10.1202606014436	2.33913343459672	-2.16176927903671	2.31691865404819	-2.30682080807116	6.54191975758395	-0.128840734686509	1.92946558302089	648.209735703674	17.526733258566	13.4190416255889	14.1749705716073	11.5789173603195	7.74029522259001	8.11825969559924	5.43992290318513	5.87635868365712	3.79507827799207	4.03017538077981	2.65217671916838	2.82427974312125	-2.12	254994.985488653	18.2220093892122	8.65383621036806	4.24031954534488	144.722177857233	9.73749831458711	7.10979754127753	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	29.5982958628351	31.0407444512369	23.5516628342769	5.68738627468356	19.6339159766576	34.8143706263898	0	5.4800965981212	5.15571272675054	32.1041081146301	18.5544636780406	28.7851860108231	0	0	10.3800063289717	5.68738627468356	0	11.6009398902325	36.3878514334411	14.4266629518803	0	37.667559606327	23.3548139321354	5.02263331374133	0	0	91.23	0	9.58907436814364	0	17.5260444614737	29.9724844572029	24.9498511434616	7.10979754127753	28.5791075343565	0	5.15571272675054	21.6457814987464	0	6.00723968286689	29.8539211264186	12.7756710854772	3.32264863055964	-0.57896231432185	5.25336210843568	3.52079469849957	0.557932964852608	1.39850312832279	0.4375	24	2	7	0	1	1	1	0	1	5	2	8	8	0	0	0	2	2.493	90.3652000000001	5.63264407897398
CHEMBL3087465	CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccc(F)cc21	13.4394909174281	-0.435774980466504	13.4394909174281	0.103348953051785	0.430995121675921	337.351	317.191	337.14378434	130	0	0.280536592107013	-0.398477326660222	0.398477326660222	0.280536592107013	1.33333333333333	2.08333333333333	2.79166666666667	19.1421462468537	10.1178487161398	2.3409877081081	-2.16096159492098	2.30117528111547	-2.30682197217338	6.53818481978673	-0.12884112447559	1.92946558302089	648.209735703674	17.526733258566	13.4190416255889	13.4190416255889	11.5789173603195	7.74029522259001	7.74029522259001	5.43992290318513	5.43992290318513	3.79507827799207	3.79507827799207	2.65217671916838	2.65217671916838	-2.48	254994.985488653	17.8673525802208	8.39397989243673	4.07777167308699	138.584447033278	9.73749831458711	12.9270183823234	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	9.87051164579602	0	0	17.9973559726026	31.0407444512369	18.5290295205356	5.68738627468356	24.0243310243324	23.2134307361573	0	5.4800965981212	5.15571272675054	32.1041081146301	18.5544636780406	29.5797735381277	0	0	10.3800063289717	10.0778013223584	0	0	36.3878514334411	14.4266629518803	5.8172208410459	37.667559606327	23.3548139321354	0	0	0	91.23	11.7244005703974	13.9794894158185	0	18.0396863550482	24.2164157952191	19.262464868778	19.2425316782008	16.4463733974333	0	5.15571272675054	10.0448416085139	13.4394909174281	0	29.5673250064892	12.1139152017461	2.74864069405171	-1.14577316300371	4.14610902201593	3.31398519635127	0.478567885487528	1.3377392394339	0.4375	24	2	7	0	1	1	1	0	1	5	2	8	8	0	0	0	2	1.9787	85.3132	5.93930215964639
CHEMBL3087464	CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccccc21	12.4348940855421	-0.366604581293018	12.4348940855421	0.145640478298757	0.434379156686908	319.361	298.193	319.153206152	124	0	0.280534708005657	-0.398477337587333	0.398477337587333	0.280534708005657	1.26086956521739	2	2.73913043478261	16.6186105913352	10.121220420469	2.3328258346934	-2.15987519903563	2.29065658898221	-2.30682003589192	6.538083535913	-0.128840662736448	1.87230557907662	600.743073745335	16.6564897705629	13.1184274217693	13.1184274217693	11.1850705102022	7.64062938356244	7.64062938356244	5.29560095844482	5.29560095844482	3.74052831527684	3.74052831527684	2.62812819682304	2.62812819682304	-2.41	181784.18281141	16.9519605855129	8.28256599160179	4.07020757082332	134.418911630352	9.73749831458711	7.10979754127753	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	36.1964571779874	18.9080103143136	18.5290295205356	5.68738627468356	19.6339159766576	23.2134307361573	0	5.4800965981212	5.15571272675054	32.1041081146301	18.5544636780406	29.8289197655434	0	0	10.3800063289717	5.68738627468356	0	0	36.3878514334411	14.4266629518803	0	37.667559606327	29.421181000597	0	0	0	91.23	0	9.58907436814364	0	11.814359458703	25.0980846545353	30.5133026351586	7.10979754127753	10.3800063289717	24.2654682738464	5.15571272675054	10.0448416085139	0	0	29.8175143734917	12.2466589659185	3.59852582825003	-0.512245059591775	7.518792947411	3.63743807205568	0.601961687452759	1.42468651834546	0.4375	23	2	7	0	1	1	1	0	1	5	2	7	8	0	0	0	2	1.8396	85.3552000000001	5.77728352885242
CHEMBL3087531	CO/N=C1\C(=O)N(CCCCCCC(=O)NO)c2ccc([N+](=O)[O-])cc21	12.5461941611279	-0.52741098732347	12.5461941611279	0.047052656755489	0.296579023745381	364.358	344.198	364.13828436	140	0	0.280539328894974	-0.398477310624034	0.398477310624034	0.280539328894974	1.34615384615385	2.07692307692308	2.73076923076923	16.6293252062964	10.1086405564075	2.35188697168713	-2.16028186997213	2.3246681215953	-2.30682158196228	6.53917250265383	-0.384434395293258	2.01868735333006	733.450195115465	19.1040835277556	14.3047873290073	14.3047873290073	12.4896009628425	8.14006815550549	8.14006815550549	5.73701368778135	5.73701368778135	4.02743355896287	4.02743355896287	2.78150541886822	2.78150541886822	-3.01	631705.331661976	19.3165220450163	8.90195665766611	4.33441112983117	149.071887352852	9.73749831458711	7.10979754127753	5.7116850027707	5.90717972935151	11.5945660040351	0	24.9106456616865	5.4800965981212	0	0	17.9973559726026	18.9080103143136	30.6617636574588	10.6106973235012	24.5572270254752	28.9008170108408	0	5.4800965981212	5.15571272675054	32.1041081146301	18.5544636780406	33.8768709658474	0	0	10.3800063289717	11.3747725493671	0	0	41.3111624822588	14.4266629518803	10.1143182687656	37.667559606327	23.3548139321354	0	0	0	134.37	10.8304907781692	19.7033926369092	0	23.7270726297318	30.6372374181451	12.841643245852	30.2088084775128	5.4800965981212	0	5.15571272675054	10.0448416085139	0	0	40.1309386188665	23.0984750905625	2.45403351403872	-0.779937400828072	4.20444235534926	3.15487350762128	0.429141865079365	1.30803244931044	0.4375	26	2	10	0	1	1	1	0	1	7	2	10	9	0	0	0	2	1.7478	92.0096	5.77211329538633
CHEMBL409423	CO/N=C1\c2cc(OC)ccc2-c2c(N3CCNCC3)nc3ccccc3c21	5.46869238860987	0.802172619047619	5.46869238860987	0.802172619047619	0.558786774749374	374.444	352.268	374.174275944	142	0	0.137491953105075	-0.4967437048958	0.4967437048958	0.137491953105075	1	1.82142857142857	2.60714285714286	16.6182069745462	10.0111285096981	2.33110214769723	-2.30133497281189	2.4599884876723	-2.43720539671077	6.30482325148639	0.213775453078561	1.85589746343171	1087.33208196697	19.087211190881	16.0280163765012	16.0280163765012	13.8131930479395	9.50256855711706	9.50256855711706	6.97358973294266	6.97358973294266	5.46044922755749	5.46044922755749	4.19058044749752	4.19058044749752	-3.12	5657286.3777645	17.0107962646082	6.79887112942749	2.52373339467649	163.318889630124	19.7911498723935	24.3888571551672	0	0	0	0	0	4.98397852094721	0	0	23.3548139321354	29.8289197655434	48.2556043132061	12.6264982588938	9.57445153753668	22.4324727126868	0	10.3007671249535	5.15571272675054	0	45.2985304370558	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	51.0942842299233	4.83758858373663	0	11.126902983394	47.6202822059818	0	22.029827915475	0	58.98	0	0	0	0	0	76.614816136409	0	14.2195950825551	24.2654682738464	33.5715122669922	14.5584300584839	5.46869238860987	0	12.6946157722348	8.92902662473009	6.16866042558999	1.81876511715797	14.3774946984967	0	3.7733920732613	3.26935289991928	0.272727272727273	28	1	6	1	1	2	2	1	3	6	1	6	3	0	1	1	5	3.0322	111.4617	4.85949195696182
CHEMBL4287628	COC(=O)/C=C1\C(=O)C=C2C3CC4CC(CCC4(C)N21)C3(C)NC(C)=O	12.7497272612749	-0.513294831821617	12.7497272612749	0.035501419576095	0.602828904744443	358.438	332.23	358.189257312	140	0	0.332228192724827	-0.465794368565404	0.465794368565404	0.332228192724827	1.30769230769231	2.03846153846154	2.69230769230769	16.5226766323119	9.50009628338045	2.6329475803644	-2.65562097758943	2.6207015220748	-2.69985731322833	6.09583618323727	-0.135257871842325	1.84483923205355	769.772870773921	18.853006672199	15.7953852280497	15.7953852280497	12.2023797059467	9.34976118431262	9.34976118431262	8.59916525536696	8.59916525536696	7.33914064957639	7.33914064957639	6.0400215324751	6.0400215324751	-2.11	719356.48211051	17.3111584155992	5.44299712606559	2.13501165228641	153.178427906329	14.9535612886569	0	0	11.6904246757164	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	0	51.3665729834081	35.6925531705084	18.8828569611672	19.1204745060155	17.6597299636683	0	10.2166983348568	17.7537181384842	57.5323485955426	7.10979754127753	23.5461188397794	0	0	5.31678860400633	0	0	0	40.747287740563	19.1204745060155	17.7537181384842	46.4544980907759	23.5461188397794	0	0	0	75.71	5.96930528795185	14.3836115522155	0	28.6861812266445	17.5328514053786	31.3803258047599	13.1858176481114	12.9997573065245	0	24.0641727342381	4.73686295380005	4.76508592016416	0	38.6433146173478	3.21716324955908	0.830108890778534	0.239181303821907	0	6.92748362307886	5.89267519525028	1.31832053333271	0.65	26	1	6	2	2	4	0	0	0	5	1	6	2	2	1	3	4	1.9152	94.5927	4.80410034759077
CHEMBL4216810	COC(=O)C(C(=O)OC)C1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4	12.9916705459477	-1.28502516901823	12.9916705459477	0.151678834121287	0.401074721936097	479.485	454.285	479.15801676	182	0	0.322077081431634	-0.492856634913331	0.492856634913331	0.322077081431634	0.914285714285714	1.57142857142857	2.2	16.6969967586715	9.80029335940344	2.46194912032792	-2.4096882194833	2.54995985230189	-2.42095332942587	6.06993493062176	-0.159536707089183	1.86210245970612	1335.16658448576	24.8526421932695	20.0391088539144	20.0391088539144	16.9426206654758	10.9477823564406	10.9477823564406	8.2303747704372	8.2303747704372	6.65041209932917	6.65041209932917	5.10540750748407	5.10540750748407	-4.14	117505687.577658	22.6423116085356	8.57333430498594	3.2956593209049	201.572069941536	33.3210874536508	0	28.915953379297	6.79294230609983	0	11.9386105759037	9.58907436814364	0	0	0	12.1327341369232	35.2151439800082	23.560799180536	40.1684172689417	38.0102520909439	28.3984452795168	0	0	5.91790604616139	6.04184082914796	47.1797141847376	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	54.2184150297908	19.0628002757437	5.91790604616139	11.605292320845	36.3982024107697	0	21.8993514123236	0	92.76	23.8983574512131	9.58907436814364	0	6.79294230609983	28.5614988248326	27.5867376870071	28.4391901651101	6.06636706846161	42.2794170558357	0	28.4211777228003	32.5695410446916	0	27.8748773730745	1.80868454480558	3.15624288758713	-0.515387421637871	10.7431569927354	0	0.151678834121287	7.37787241128907	0.307692307692308	35	0	9	0	2	2	3	0	3	9	0	9	5	0	0	0	5	3.7058	127.277	5.24412514432751
CHEMBL4203470	COC(=O)C(C(=O)OC)C1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4	12.937754650886	-1.25753083795247	12.937754650886	0.05296547251183	0.427880617848764	463.442	442.274	463.126716632	174	0	0.322077081547245	-0.4682972284422	0.4682972284422	0.322077081547245	0.882352941176471	1.52941176470588	2.26470588235294	16.7014460631391	9.80092735512923	2.46752696281416	-2.40479530858024	2.55794832574554	-2.41996542283692	6.0701497510234	-0.159530503609791	1.66772621620172	1351.01323169553	23.5597489744561	18.746215635101	18.746215635101	16.5284071031027	10.7086360447025	10.7086360447025	8.22865274476591	8.22865274476591	6.64406556576072	6.64406556576072	5.14853161517616	5.14853161517616	-4.14	113246728.229549	20.4657512568099	7.44298158345327	2.72653677954713	194.20129667361	33.3210874536508	0	28.915953379297	13.5858846121997	0	11.9386105759037	9.58907436814364	0	0	0	12.1327341369232	35.2151439800082	23.560799180536	25.9488221863866	38.0102520909439	28.3984452795168	0	0	5.91790604616139	6.04184082914796	39.7530614082824	41.9616539024667	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	46.7917622533356	19.0628002757437	5.91790604616139	11.605292320845	36.3982024107697	0	21.8993514123236	0	92.76	23.8983574512131	9.58907436814364	0	13.5858846121997	28.5614988248326	27.5867376870071	14.2195950825551	0	48.3457841242973	0	28.4211777228003	32.6664410549701	0	27.78093447184	1.83011844398253	3.26618950512304	-0.290088615705949	10.8621149323927	0	0.211075108736996	4.33988176532729	0.28	34	0	9	0	3	3	3	0	3	9	0	9	3	0	0	0	6	3.4173	120.296	5.38721614328026
CHEMBL4215410	COC(=O)C(C(=O)OC)C1c2ccccc2-c2ccc3ccccc3c2N1C	12.5928103741497	-1.08956632653061	12.5928103741497	0.532957294028723	0.512309525140637	375.424	354.256	375.147058152	142	0	0.322074389041675	-0.468297243331058	0.468297243331058	0.322074389041675	0.857142857142857	1.5	2.21428571428571	16.5434287720593	9.80957839976548	2.43719010199871	-2.4019040465902	2.49168620468866	-2.41821793251528	6.05362146742785	-0.159519872776275	2.01629112291893	1059.14031510472	19.8361343353245	16.0084099876309	16.0084099876309	13.5789173603195	9.07675532287253	9.07675532287253	6.84984898394014	6.84984898394014	5.4661311363842	5.4661311363842	4.21149271518792	4.21149271518792	-3.34	2979213.67334881	18.0433927000155	6.99996744327868	2.6232733155018	163.028893833848	14.3736356384506	0	5.91790604616139	0	0	11.9386105759037	9.58907436814364	0	0	0	60.6636706846161	16.5131271978588	17.997347688839	25.9488221863866	19.0628002757437	28.3984452795168	0	0	5.91790604616139	6.04184082914796	26.1671767960827	66.2271221763131	0	11.126902983394	4.89990973085048	5.68738627468356	0	0	33.205877641136	19.0628002757437	5.91790604616139	11.605292320845	60.6636706846161	0	21.8993514123236	0	55.84	23.8983574512131	9.58907436814364	0	0	0	33.1501891787041	14.2195950825551	0	48.3457841242973	24.2654682738464	9.4737259076001	9.92187736205593	0	27.1841392668178	2.16148326614597	3.95729450113379	-2.30773347610649	19.5993495947762	0	0	4.48358948517679	0.217391304347826	28	0	5	0	1	1	3	0	3	5	0	5	3	0	0	0	4	3.9599	108.05	5.50863830616573
CHEMBL250261	COC(=O)C1=CO[C@@H]2O[C@H]3/C(=C\c4ccc(O)cc4)C(=O)O[C@]34C=C[C@H]1[C@H]24	12.5870389266818	-0.997320759322248	12.5870389266818	0.140867477172648	0.482436202409502	368.341	352.213	368.089602852	138	0	0.337361926482255	-0.507966250769062	0.507966250769062	0.337361926482255	1.2962962962963	2.07407407407407	2.81481481481481	16.7131570934393	9.78246592798002	2.70061872605756	-2.32013181085342	2.57697722883856	-2.43097713141757	5.98586361625402	-0.151895959913416	1.52595703309193	926.153546820165	18.7587840661348	14.3249065685586	14.3249065685586	13.0308424151618	8.55938647109332	8.55938647109332	6.93033861770296	6.93033861770296	5.55738937756208	5.55738937756208	4.35278237306627	4.35278237306627	-3.06	2639424.24287718	16.138314313984	5.46764770274721	2.11643146763258	154.019917880691	24.0539792100409	11.8534782210322	5.60105081098369	6.29002672933521	0	11.9386105759037	0	9.58907436814364	0	0	18.2087542437571	29.848225842288	5.91790604616139	30.4359930959982	33.6430535781845	18.0146306827376	0	0	11.8358120923228	17.9950439280672	7.10979754127753	59.3892494877705	0	5.74951183328391	0	0	5.74951183328391	0	42.1499794400891	28.5365261833438	11.8358120923228	5.563451491697	53.8257979960735	0	6.07602010683388	0	91.29	29.9336545039709	14.6956017629844	0	17.5853239256067	11.1462090601385	5.563451491697	13.3718779896983	36.4175084875142	6.07602010683388	0	18.9474518152002	22.2462264208778	0	24.632686688535	9.42831380189876	0.497899271718942	-1.45906901615806	6.47661360695181	5.44941226322179	0	1.31125029628727	0.3	27	1	7	1	3	4	1	0	1	7	1	7	2	0	2	2	5	1.6854	90.8718	6.77001116345519
CHEMBL4209877	COC(=O)C[C@@H]1C[C@@]2(O)C(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3C(=O)[C@]2(O)[C@@H](C)O1	13.6808540669354	-2.69158188198119	13.6808540669354	0.224526336424785	0.409275112297867	507.536	474.272	507.210446256	198	0	0.307645485920084	-0.506775214888578	0.506775214888578	0.307645485920084	1.16666666666667	1.83333333333333	2.44444444444444	16.5428594357153	9.61028481649371	2.69342211091012	-2.52207154134604	2.49787565750104	-2.74748724778865	6.23275292452439	-0.228197110195266	1.76330957857893	1088.84338920554	26.7397580181471	20.9256802173596	20.9256802173596	16.7718174838373	11.8987002965183	11.8987002965183	10.182658295853	10.182658295853	7.88297977922866	7.88297977922866	5.76716263941941	5.76716263941941	-2.41	56565300.2901131	26.6473426117961	9.1587634310204	3.76651044831609	208.109780500084	39.5366081716134	5.74951183328391	16.9853465683323	5.78324494636494	0	5.96930528795185	14.3836115522155	0	0	0	6.06636706846161	40.4300070561233	23.589565435468	49.613902594642	49.0203099929784	17.5357951806817	0	4.89990973085048	0	80.8737136580161	21.2051415066319	28.8230886120142	0	5.74951183328391	0	0	5.74951183328391	0	105.726763999636	19.005126045472	0	65.4933344991422	12.1327341369232	0	0	0	163.06	76.9915136892975	34.8097211315783	0	23.589565435468	6.42082162292601	0	26.1662688778914	6.92373719969062	18.9952536962049	4.73686295380005	9.4737259076001	16.2104172810177	0	40.8080010731621	44.6239881129665	-5.70325550077061	-3.18085161760299	2.4764530800495	-4.89613864019081	3.02039425951521	4.80765861852007	0.64	36	4	11	1	2	3	1	0	1	11	4	11	4	0	2	2	4	0.1149	123.6392	4.79588001734408
CHEMBL4214797	COC(=O)C[C@H]1OC(C)=C2C(=O)c3c(ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c3O)C(=O)C2=C1O	13.5062938817502	-1.1676935292526	13.5062938817502	0.054480417536875	0.539423345555696	487.505	458.273	487.184231508	188	0	0.309270324244258	-0.507533897717106	0.507533897717106	0.309270324244258	1.17142857142857	1.85714285714286	2.48571428571429	16.5345153754862	9.77097535974311	2.45017647156578	-2.41213194747131	2.44960713328397	-2.50216066027255	6.32166703784574	-0.142664587968803	1.77934488588179	1165.71384412721	25.7647020445295	20.1940095714835	20.1940095714835	16.4713406681853	11.304363433358	11.304363433358	9.24947864663478	9.24947864663478	6.91672639833852	6.91672639833852	4.99867559778102	4.99867559778102	-3.21	43109110.2793396	24.9000975334204	9.10223606062484	4.00863107224958	201.93634068352	34.4300807767727	17.2678415765963	11.8872113341132	5.78324494636494	0	5.96930528795185	14.3836115522155	0	0	0	6.06636706846161	40.4300070561233	17.168743812542	48.552178879284	43.9137825981377	17.5357951806817	0	4.89990973085048	0	57.1468240253744	21.2051415066319	51.4876274154651	0	5.74951183328391	0	0	5.74951183328391	0	83.3141685950791	19.005126045472	0	59.0725128762162	34.7972729403741	0	0	0	142.83	47.7108256033311	29.7031937367376	0	46.2444512005466	11.984273114623	0	26.1662688778914	6.92373719969062	18.9952536962049	4.73686295380005	9.4737259076001	16.1435094615627	0	40.4618527682377	32.3771666836021	-0.344686215510078	-2.85721160091373	2.69753284012795	-3.0291194029479	3.18820381551289	4.86275165032831	0.48	35	3	10	1	2	3	1	0	1	10	3	10	4	0	1	1	4	1.9602	122.0154	4.72124639904717
CHEMBL4453334	COC(=O)Cc1ccc(S[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1	11.5169917056477	-0.747166763045572	11.5169917056477	0.034547954984463	0.488525042766828	448.581	416.325	448.191959744	170	0	0.309476666177663	-0.468751659771547	0.468751659771547	0.309476666177663	1.12903225806452	1.90322580645161	2.64516129032258	32.1666967350027	9.58202904192752	2.68867492373439	-2.5989766802661	2.61219038061912	-2.69511204552389	7.99388212691298	-0.567914162556302	1.37847720050128	829.863356106591	21.8027541405048	18.666774631076	19.4832712120038	14.8431209118709	11.3699670604852	12.2496198717401	9.78840515550801	10.9601275534003	7.84884713779763	9.16589747845303	6.06547385913261	7.18773816139553	-1.12	12787154.5491393	21.7114169462608	8.027860826099	3.62410751487589	187.758690153201	14.2105888614001	5.43599837156908	11.8910775403189	5.7871111525706	0	5.96930528795185	4.79453718407182	9.77514190651223	0	0	37.7420934856956	61.6361058355731	17.2342111446052	13.5306191642035	28.7802679519842	17.731190237343	0	0	23.6716241846456	80.8849902536783	7.10979754127753	29.8289197655434	0	0	0	0	0	11.7618849493911	36.193289893688	35.2010895749102	23.6716241846456	52.0179495824729	29.1609517493642	0	0	0	63.22	17.6781886928895	4.79453718407182	0	17.8261252824469	23.6716241846456	29.7213998359928	13.5306191642035	11.7618849493911	19.0564713366138	25.9802085363045	23.9857307679124	17.8274734713349	1.72192812001344	24.7386618238774	0	0.390352499990882	0.585689412324929	8.06512560888553	4.02989990348372	6.56239000182574	1.4118124915968	0.708333333333333	31	0	6	1	4	5	1	0	1	7	0	7	4	1	4	5	6	4.70220000000001	114.847	5.21253952548159
CHEMBL512379	COC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	11.9119528691106	-0.886778279340509	11.9119528691106	0.096981607457798	0.318312300472652	370.278	356.166	370.087311408	140	0	0.409105703897507	-0.568851841694003	0.568851841694003	0.409105703897507	1.11538461538462	1.76923076923077	2.30769230769231	16.7112573386182	10.2443805754073	2.26563547240826	-2.29699083856299	2.30659825503077	-2.50271424623286	5.66985839176306	-0.708368871722814	2.06115916019473	745.236008026925	19.2672202345721	13.5097458290257	13.5097458290257	12.3286062580935	7.18983117019987	7.18983117019987	5.00266892405926	5.00266892405926	3.48990126034463	3.48990126034463	2.14840505916891	2.14840505916891	-3.71	519203.66142261	18.6261207586462	7.90882862861401	4.22154217120904	145.158652099283	14.8440257094278	0	0	11.0270699530282	5.68738627468356	11.780626345622	25.0662251212678	4.79453718407182	0	5.00891252395453	0	6.06636706846161	19.1558798802868	41.0819815588921	29.1852928589363	17.4680126203055	0	9.90882225480501	5.27755811974427	0	33.2888231649278	43.6349907676933	0	5.74951183328391	4.83758858373663	16.1693097334389	5.74951183328391	0	64.1071896279991	4.73686295380005	25.4358895623084	0	23.4766593251291	0	0	0	166.72	33.0641465512248	30.2304267463803	0	31.1487076633428	6.06636706846161	12.1327341369232	17.0186197960825	0	0	10.0144210735443	4.83758858373663	4.56961652337839	0	37.5977065592681	37.9913664305583	-1.20016453705764	-0.421623396144499	2.66672055928279	-0.516858873207213	0.734975251987338	1.24492814860104	0.416666666666667	26	0	14	0	1	1	1	0	1	9	0	14	5	0	1	1	2	1.0583	81.9852	5.52287874528034
CHEMBL3623802	COC(=O)Nc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCCCN1C3	11.7784114649216	-0.474977875409423	11.7784114649216	0.474977875409423	0.597638557518641	420.509	392.285	420.204907376	162	0	0.410834500058905	-0.492846386775511	0.492846386775511	0.410834500058905	0.935483870967742	1.67741935483871	2.41935483870968	16.5383962198205	9.82168188024478	2.30843134897921	-2.40856724347221	2.43435486458984	-2.43151332955551	6.12805255193074	0.128473438013861	1.78573980563276	1173.5937509866	21.5348049480737	18.2869490596124	18.2869490596124	15.1220547982293	10.8482336463063	10.8482336463063	8.41103202799286	8.41103202799286	6.82978818724039	6.82978818724039	5.30529118089754	5.30529118089754	-2.99	16965856.390034	19.9430201892352	7.92760269516162	3.35052561388132	181.609286776647	14.2105888614001	0	11.4990236665678	0	0	6.09324007093842	10.2166983348568	4.79453718407182	0	0	12.4871886913876	82.7444893897902	18.2739835097441	21.3293926238326	19.005126045472	33.3255232034812	0	4.89990973085048	0	38.2698837267646	33.1909376337515	41.458738325702	0	11.4990236665678	14.7905145116064	10.4819234587554	11.4990236665678	0	44.909139660682	17.7024409826386	0	30.389367852172	30.331835342308	0	21.5448968578592	0	60.03	6.09324007093842	4.79453718407182	0	0	17.4787389371154	36.0322946969647	48.2716138223792	14.2195950825551	12.1327341369232	28.4157995402416	14.2105888614001	16.0253930958073	0	14.4157849112137	7.4483197086737	3.51371433295541	1.44828390628264	10.8930651009511	4.41881916641411	2.12709540758197	4.70952437012016	0.4	31	1	6	0	2	2	3	0	3	5	1	6	3	0	1	1	5	5.0991	122.3387	8.040481623027
CHEMBL9514	COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1	12.2683712925916	-0.607461539916446	12.2683712925916	0.037984168976232	0.728227831817511	301.327	290.239	301.052112212	106	0	0.413189963373063	-0.452571857172865	0.452571857172865	0.413189963373063	1.33333333333333	2.19047619047619	2.9047619047619	32.1334738197295	10.097056534609	2.12399337451993	-1.97615685247807	2.19950801987766	-2.1129133148704	7.11811070448752	0.103769615998536	1.92854440123901	808.103389243708	14.8196264773794	11.0443083724932	11.8608049534209	10.169035095596	6.10103640026113	6.98068921151602	4.24034563338049	5.18803982637936	2.89489460696724	3.76352427384184	1.90778259415014	2.59355029428241	-2.67	107840.650206885	13.319405260811	5.37213361970007	2.63290372899383	123.320611486061	9.72084147474726	0	0	11.7315842273514	0	6.09324007093842	10.1113257880782	9.77851570501903	0	11.3367858779347	6.06636706846161	29.6455310443124	5.563451491697	23.0203461702114	14.3259373219437	40.1950116114571	0	9.96795704189442	0	0	12.4265861452839	46.1524967981723	0	0	5.31678860400633	10.7428764650583	0	11.3367858779347	28.9542396004753	4.73686295380005	0	15.2351358694701	35.711898112774	0	11.0334014352325	0	84.08	6.09324007093842	9.58907436814364	0	11.7315842273514	21.4740001206308	0	18.4465834192123	24.2654682738464	11.4464298389275	20.0216085997008	0	4.4982697742907	1.39895737723209	31.210228289344	4.30802653610419	1.89459249286134	0.237546007600572	8.78624344263774	-0.607461539916446	0	1.27359761984582	0.071428571428572	21	2	6	0	0	0	1	2	3	5	2	7	3	0	0	0	3	3.0337	79.8729	5.73518217699046
CHEMBL2071238	COC(=O)[C@@H](NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O)C(C)C	13.0414013290501	-0.76465435660286	13.0414013290501	0.061077937347779	0.382577529697905	377.481	346.233	377.220223092	150	0	0.328045159466757	-0.503819624075864	0.503819624075864	0.328045159466757	1.18518518518519	1.77777777777778	2.25925925925926	16.525146545152	9.83153642733184	2.36943418669538	-2.27498734456644	2.29853397497378	-2.44954372296718	6.23634955773611	-0.143696380901882	3.18043301361113	708.083611388295	20.8863868670186	17.303821396487	17.303821396487	12.5218509254021	9.23493292935076	9.23493292935076	7.56958761945567	7.56958761945567	4.72416626863252	4.72416626863252	3.00350810541802	3.00350810541802	-2.37	419157.559782803	22.6706008932196	9.53237644534618	5.30977138816162	160.905660531122	15.1601789526471	6.04184082914796	5.75916487165618	11.5664898927299	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	32.420336235975	45.4486669372467	5.57310453006927	18.3799413844026	24.2270019008562	17.5357951806817	0	5.31678860400633	11.8358120923228	60.4259072731437	7.10979754127753	34.2515378817537	0	0	5.31678860400633	0	0	0	35.7939609459479	19.1204745060155	11.8358120923228	54.3840664439958	34.2515378817537	0	0	0	92.7	29.3368008814859	19.4901389470562	0	28.6790604655172	6.42082162292601	6.42082162292601	19.6066392710374	0	34.6186859984531	11.3928087108402	4.73686295380005	4.79533847647786	0	37.5595370953142	13.2072158971613	1.4336033065249	-2.48328087703809	-0.76465435660286	3.4167171602214	10.8941079908581	1.27474864041651	0.571428571428571	27	2	6	1	0	1	0	0	0	6	2	6	8	0	0	0	1	3.394	103.9755	4.60554831917378
CHEMBL2431350	COC(=O)[C@@]1(O)c2c(oc(-c3ccc(O)cc3)cc2=O)OC=C[C@@H]1O	12.5632134983623	-2.67544377781977	12.5632134983623	0.030767576862906	0.676361639120985	346.291	332.179	346.068867408	130	0	0.345665086949317	-0.507966213156138	0.507966213156138	0.345665086949317	1.28	1.96	2.6	16.586093044586	9.88350517646357	2.51133414977736	-2.2647249491297	2.36512106805668	-2.48594084879993	5.82968969973415	-0.173518173237037	2.22444820490337	895.854133273867	18.1898699653825	13.0016843923362	13.0016843923362	11.873264456832	7.17816718299511	7.17816718299511	5.33341697751426	5.33341697751426	3.80890093159611	3.80890093159611	2.50760416000176	2.50760416000176	-3.1	417745.264625238	16.7471490345057	6.07854598600186	2.66783244771138	140.720368565926	29.2104590291756	23.1771771316036	5.42879039190054	5.60105081098369	0	11.9156130484132	4.79453718407182	4.79453718407182	0	0	0	30.3414883806803	11.6298185601586	13.3718779896983	34.0049962132474	5.96930528795185	0	0	0	11.705017198732	7.10979754127753	58.4567149652321	0	23.0195185043167	10.1656533457006	0	11.6958195937453	0	34.5026514014998	15.1324509488556	0	5.563451491697	51.8816240186879	0	11.3236989105714	0	126.43	34.6128721307427	24.9086565526658	0	11.5097592521583	5.563451491697	25.5142651649938	24.2654682738464	0	0	4.73686295380005	9.1540138908534	15.1542188179986	0	24.5923687386647	30.0771710179407	-3.58189174435206	-1.5682009070208	6.85606363378685	0.211746569227629	0	1.00852387375434	0.176470588235294	25	3	8	0	1	1	1	1	2	8	3	8	2	0	0	0	3	0.64	83.7664	5.16749108729376
CHEMBL451159	COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1	11.6483602555923	-0.290017968543401	11.6483602555923	0.210557222117242	0.403117481808027	338.488	304.216	338.245709568	138	0	0.310641024564963	-0.468726634515456	0.468726634515456	0.310641024564963	1.33333333333333	2.04166666666667	2.58333333333333	17.2146557561089	9.70027174281811	2.38833067509347	-2.39732874070764	2.43990628596483	-2.41593725948428	5.71989856520053	-0.410699426659826	1.9134293827063	483.867316789231	17.9578191578136	16.2374411685405	16.2374411685405	11.1832877380426	9.29836363376985	9.29836363376985	8.51474648147175	8.51474648147175	6.05073401826972	6.05073401826972	4.16912172406143	4.16912172406143	-0.87	152268.859755759	19.4546676853464	7.56910421580158	4.39662264001837	146.403338966425	4.73686295380005	11.705017198732	0	0	0	5.96930528795185	4.79453718407182	9.77514190651223	0	0	24.9936834595198	71.1319534289507	0	13.0277035874389	19.3065420443841	5.96930528795185	0	0	11.3328965155582	91.2694545576672	7.10979754127753	11.1462090601385	0	0	0	0	0	0	24.7841200279614	19.3065420443841	11.3328965155582	79.5644373589352	11.1462090601385	0	0	0	44.76	0	4.79453718407182	0	23.5922285328452	5.41499046939678	25.683286491704	26.3722624100556	11.1462090601385	6.92373719969062	27.6949487987625	14.5120048603123	4.79814661989061	0	22.9864735240478	0	3.1906738433691	-0.528963693183119	0	7.34759238494675	10.9614218195058	1.41132216808972	0.85	24	0	4	1	1	2	0	0	0	4	0	4	5	0	1	1	2	4.97160000000001	94.3430000000001	4.09691001300806
CHEMBL2071239	COC(=O)[C@H](CC(C)C)NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O	13.1045863252708	-0.741506208454712	13.1045863252708	0.072142752162594	0.35291395314309	391.508	358.244	391.235873156	156	0	0.327784906489066	-0.503819624075875	0.503819624075875	0.327784906489066	1.17857142857143	1.78571428571429	2.28571428571429	16.525083188029	9.83232215424166	2.3650281727103	-2.26761989953371	2.29843659068964	-2.42841013782527	6.2363147162081	-0.142982231552765	3.16672827139989	723.209144221128	21.5934936482052	18.0109281776736	18.0109281776736	13.0050141729965	9.71809617694515	9.71809617694515	8.03003475124277	8.03003475124277	4.81391902561375	4.81391902561375	3.22525173340228	3.22525173340228	-2.37	662771.750887035	23.6690167772142	10.2498619884124	5.8120841287454	167.270602645519	15.1601789526471	6.04184082914796	5.75916487165618	11.5664898927299	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	32.420336235975	51.8694885601727	5.57310453006927	18.3799413844026	24.2270019008562	17.5357951806817	0	5.31678860400633	11.8358120923228	66.8467288960697	7.10979754127753	34.2515378817537	0	0	5.31678860400633	0	0	0	35.7939609459479	19.1204745060155	11.8358120923228	60.8048880669218	34.2515378817537	0	0	0	92.7	29.3368008814859	19.4901389470562	0	28.6790604655172	12.841643245852	6.42082162292601	19.6066392710374	0	34.6186859984531	11.3928087108402	4.73686295380005	4.83492180981119	0	37.7690969655586	13.2753576152683	1.45915791804355	-2.11515773886684	-0.741506208454712	3.87417876542516	11.1906837142797	1.28660049226837	0.590909090909091	28	2	6	1	0	1	0	0	0	6	2	6	9	0	0	0	1	3.7841	108.5925	4.69250396208679
CHEMBL4471356	COC(=O)[C@H](CCC(=O)N1CCOCC1)NC(=O)/C=C/c1ccc2ccccc2c1	12.3395369199103	-0.880792537438912	12.3395369199103	0.061890920642793	0.558520561298489	410.47	384.262	410.184171932	158	0	0.327879577803677	-0.467485318584092	0.467485318584092	0.327879577803677	1.13333333333333	1.86666666666667	2.6	16.5253471854538	10.0682480720215	2.23724997802127	-2.2698462356515	2.1611399073404	-2.43588694441444	5.95144933733248	-0.14490212184919	1.57249333354052	934.090312202049	21.3467242148749	17.0045984268348	17.0045984268348	14.5628819457134	9.97337716403681	9.97337716403681	7.05608955619144	7.05608955619144	5.01354032891738	5.01354032891738	3.33309717670452	3.33309717670452	-3.19	6436413.78319904	21.517227245351	10.5476144764354	5.90374974421975	175.183233565631	19.6904242424569	6.04184082914796	0	11.814359458703	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	36.3982024107697	34.8991087188481	25.586354541585	20.3235614703034	23.8573374598156	34.6321332824183	0	10.2166983348568	0	18.883484075	33.4130742821285	54.1040410777621	0	0	5.31678860400633	0	0	0	62.1384895887818	23.8573374598156	0	18.405094737549	48.5405895860652	0	16.8484685357635	0	84.94	17.9183258464513	14.3836115522155	0	18.7488229752035	26.303276740851	16.3358999206266	13.1858176481114	10.9759298376844	42.4645694792313	5.31678860400633	9.4737259076001	10.0174699554226	0	38.4068594453301	4.83577027386236	0.875891902984741	-1.05299023665733	12.9745379055464	3.39453644982342	2.12113503352081	1.26012260350013	0.347826086956522	30	1	7	0	1	1	2	0	2	5	1	7	7	0	1	1	3	2.1498	113.5617	4.24412514432751
CHEMBL2071242	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O	13.4274418235818	-0.89501905803899	13.4274418235818	0.02972726127488	0.287206557936317	464.562	432.306	464.231122124	180	0	0.328127055570204	-0.503819624075863	0.503819624075863	0.328127055570204	1.20588235294118	1.91176470588235	2.58823529411765	16.5250928032926	9.83270160128692	2.36662843813385	-2.26228152226951	2.30131643834338	-2.43387473487437	6.23660928047893	-0.142502588285837	1.89100760273743	1210.58589598049	24.9908348737037	20.3203292544321	20.3203292544321	16.1499734631394	11.4134012770746	11.4134012770746	8.96410711036533	8.96410711036533	6.20576932141965	6.20576932141965	4.25347140283984	4.25347140283984	-3.61	31419289.9669073	25.0211908898963	10.5476801995145	5.13703597170922	199.123695461142	20.1441574735943	6.04184082914796	5.75916487165618	11.5664898927299	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	36.7719630419786	51.1605794512439	29.0936946566894	18.3799413844026	24.2270019008562	28.4387201127628	0	10.3007671249535	5.91790604616139	52.9992544966885	7.10979754127753	70.2773012189102	0	0	5.31678860400633	0	0	0	40.7779394668951	25.5412961289415	5.91790604616139	46.1000435363115	64.7138497272132	0	10.9029249320811	0	108.49	29.3368008814859	19.4901389470562	0	29.1819760422818	6.42082162292601	28.4603025767733	14.0335347409682	0	51.2335234445314	16.3767872317874	4.73686295380005	4.98467662840529	0	42.0489535697377	14.4686829534593	3.15481601808672	-2.46953108005777	6.81249787763741	5.44260660295549	7.27575764234501	1.28153978743088	0.37037037037037	34	3	7	1	0	1	1	1	2	6	3	7	9	0	0	0	3	4.462	131.1402	4.95467702121334
CHEMBL4062886	COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCC(=O)O	11.9446738931263	-1.07518251704035	11.9446738931263	0.200815951645469	0.397774764958956	419.305	395.113	418.106227228	150	0	0.328205812427557	-0.481219733276136	0.481219733276136	0.328205812427557	1.11111111111111	1.7037037037037	2.18518518518519	35.496754098667	10.0472766954989	2.21975961213398	-2.23068685623287	2.16662068152576	-2.42688323962387	6.18295703230757	-0.144779668896836	2.78293358759729	618.682926933923	20.2338400397525	15.1198481131278	16.6317060051647	12.904615863015	8.4565624192293	9.525607386879	5.77258200017178	6.52851094619023	3.83702879551395	4.17509049740535	2.4751026979259	2.88317927073849	-1.99	652580.854865933	23.0499840063974	12.4066362433014	8.4916888984998	168.119282081665	20.0600886834976	6.04184082914796	0	5.90717972935151	0	11.9386105759037	9.58907436814364	4.79453718407182	0	23.201879780465	12.1327341369232	17.6961856286202	43.3785492223014	13.5306191642035	24.2270019008562	46.7350563604038	0	5.31678860400633	0	25.304305697926	36.8592269738938	29.8289197655434	0	0	10.2166983348568	5.68738627468356	0	23.201879780465	60.9534757722872	25.5412961289415	0	18.405094737549	24.2654682738464	0	0	0	95.94	23.8876311344032	14.3836115522155	0	19.262464868778	24.8495197017658	11.2508377663806	7.10979754127753	0	24.2654682738464	10.2166983348568	33.0452701291058	4.72936564287484	11.6268306194669	36.3958496027458	11.1694953974553	1.78198457315025	-1.22322612913879	6.61308590482923	-0.268100066746293	1.32944956023912	1.2341537840125	0.5	27	2	7	0	0	0	1	0	1	5	2	9	12	0	0	0	1	2.0357	104.6155	4.24207281688667
CHEMBL2071237	COC(=O)[C@H](N)Cc1cn(C2=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C2=O)c2ccccc12	13.6975085910295	-0.863312476572342	13.6975085910295	0.137360552373179	0.342965498736846	464.562	432.306	464.231122124	180	0	0.322477371970019	-0.503819618081516	0.503819618081516	0.322477371970019	1.20588235294118	1.88235294117647	2.52941176470588	16.5248163919407	9.8346354411397	2.36227753536298	-2.23861338667533	2.35297015093977	-2.33125230080487	6.35845086395895	-0.141660558876792	2.07516241916577	1240.94153427975	25.1539715805202	20.3448931191217	20.3448931191217	16.077493818068	11.3747968264654	11.3747968264654	9.02927543070283	9.02927543070283	6.24989989141469	6.24989989141469	4.39592217484285	4.39592217484285	-3.45	27793689.1050434	25.1781721845866	10.2185962956639	4.74896110072261	199.123695461142	20.1441574735943	11.7388801422038	5.75916487165618	11.5664898927299	0	5.96930528795185	14.3836115522155	0	0	0	36.7719630419786	51.1605794512439	23.5769939390731	18.1996027889631	24.2270019008562	34.1357594258186	0	4.56709964779136	11.6515735233236	52.9992544966885	7.10979754127753	64.5802619058544	0	0	5.73366747716219	0	0	0	40.3610605937393	25.5412961289415	5.91790604616139	46.1000435363115	59.0168104141574	0	16.5999642451369	0	111.62	23.5535559351209	19.4901389470562	0	34.9652209886467	11.9375223405423	17.3704973290878	12.6829020713468	17.6876804190951	45.0366798729183	6.07602010683388	10.4705304309622	6.42995090624779	0	38.5633488272759	11.4489072459617	9.15816224145272	-2.22763971228756	6.55792216706854	5.38680884116469	7.39973097811154	1.28280850500466	0.37037037037037	34	3	7	1	0	1	1	1	2	7	2	7	8	0	0	0	3	4.2615	132.0212	4.93554201077308
CHEMBL509586	COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12	12.5322965922799	-0.313671225434618	12.5322965922799	0.000466689762325	0.646598081876065	316.485	284.229	316.240230264	128	0	0.311323209851798	-0.468587121653628	0.468587121653628	0.311323209851798	1.30434782608696	2.04347826086957	2.69565217391304	16.5251711307036	9.46605192273565	2.56979994626459	-2.56853604196368	2.61775612100994	-2.52837306148773	5.76821543085385	-0.16580174561028	1.98647988422705	556.18887808843	16.8280626458167	15.4458886139951	15.4458886139951	10.8253696082349	9.3160032392369	9.3160032392369	8.72604688286995	8.72604688286995	7.23141429276804	7.23141429276804	5.82207321484198	5.82207321484198	-1.05	140160.276653083	16.7954461059706	5.78956943554813	2.49153540194121	140.916461120356	4.73686295380005	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	44.9171779657349	67.7696584522709	0	12.5247880106743	9.53140013787187	5.96930528795185	0	0	28.5836990772777	66.2198785363186	7.10979754127753	23.2982492738063	0	0	0	0	0	0	13.0791028292294	9.53140013787187	28.5836990772777	66.2198785363186	23.2982492738063	0	0	0	26.3	0	4.79453718407182	0	16.7992862267454	17.7537181384842	19.262464868778	19.262464868778	18.2560066014161	0	39.8469890124303	4.73686295380005	5.19969777765458	0	12.5322965922799	0	3.07382292191568	1.68106252943352	0	11.7693476263962	9.20023656564962	1.54353598667046	0.761904761904762	23	0	2	3	0	3	0	0	0	2	0	2	2	1	0	1	3	5.2946	93.916	4.10061729446674
CHEMBL4092315	COC(=O)[C@]1(C)CCC[C@]2(C)c3cc([N+](=O)[O-])c(C(C)C)cc3CC[C@H]21	12.5858463686719	-0.522877810846561	12.5858463686719	0.109185587298637	0.43705754374667	359.466	330.234	359.209658408	142	0	0.311323567034491	-0.468587118458635	0.468587118458635	0.311323567034491	1.30769230769231	2	2.57692307692308	16.6284726843256	9.49425773121106	2.55547621354866	-2.53517967875039	2.57893613005942	-2.52290961966313	5.77198892692431	-0.385375392571665	2.16632192898683	756.623126838071	19.2756564030094	16.4251417400467	16.4251417400467	12.1467368132809	9.54958669313444	9.54958669313444	8.75131108556203	8.75131108556203	6.97097407661338	6.97097407661338	5.62243556096035	5.62243556096035	-1.91	493379.185323682	18.8684622648758	6.36000582139631	2.63274395998208	154.821915580438	4.73686295380005	0	0	0	5.68738627468356	5.96930528795185	14.9088554528374	0	0	0	27.1920332219979	67.0510963049698	11.6298185601586	17.448099059492	14.4547111866895	11.6566915626354	0	0	11.3328965155582	71.1319534289507	7.10979754127753	38.9374068807798	0	0	0	5.68738627468356	0	0	18.0024138780471	21.3672122301947	21.4472147843237	75.9864958117189	12.1327341369232	0	0	0	69.44	5.41499046939678	14.9088554528374	0	33.8308051731726	0	43.231011098024	12.6732490329745	6.06636706846161	26.8375786675335	6.92373719969062	4.73686295380005	5.14003767750341	0	24.0165998340401	11.6897652599008	2.55567897297808	0.107684999409161	3.85073105631141	4.48508836713698	8.19999122677333	1.45442260594678	0.666666666666667	26	0	5	2	0	2	1	0	1	4	0	5	3	1	0	1	3	4.90150000000001	100.3224	4.0865570451406
CHEMBL4071529	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(N)c3CC[C@H]21	12.5611550106473	-0.384006637377173	12.5611550106473	0.012304421768708	0.638261452105027	329.484	298.236	329.235479232	132	0	0.311323566979805	-0.468587118458705	0.468587118458705	0.311323566979805	1.29166666666667	2	2.625	16.5251728640281	9.49354493849118	2.55376247052833	-2.53812052384108	2.5803392813722	-2.52371368728224	5.77380492054285	-0.160860466692236	2.1128985618268	666.04774526776	17.6983061338198	15.7387818328086	15.7387818328086	11.2528899631635	9.25548972245287	9.25548972245287	8.52060920553164	8.52060920553164	6.89323348563165	6.89323348563165	5.59074614823057	5.59074614823057	-1.51	207432.972992218	17.3174808544283	5.78556883180275	2.27510997155547	145.508830554951	10.4705304309622	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	39.3247673589211	66.5481807282052	5.68738627468356	12.5247880106743	9.53140013787187	11.6566915626354	0	0	11.3328965155582	71.1319534289507	12.8434650184397	28.8230886120142	0	0	5.73366747716219	5.68738627468356	0	0	13.0791028292294	21.3672122301947	11.3328965155582	75.9864958117189	12.1327341369232	0	0	0	52.32	0	4.79453718407182	0	16.7992862267454	11.8358120923228	37.7914943893136	23.8001520163685	0	0	39.8276829356857	10.4705304309622	5.18534631947872	0	12.5611550106473	0	11.1060255653187	0.712192536992095	4.49281438964475	5.08911929432267	8.83627964954985	1.51706723404595	0.666666666666667	24	2	3	2	0	2	1	0	1	3	1	3	2	1	0	1	3	4.5755	98.0804000000001	4.59516628338006
CHEMBL4168555	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)CCl)c3CC[C@H]21	12.6985231363487	-0.462589994331066	12.6985231363487	0.054060033180704	0.554850189112931	405.966	373.71	405.207071564	154	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.28571428571429	2	2.60714285714286	35.495663889758	9.49334909966423	2.55513504421345	-2.5390933059204	2.58320912575574	-2.5240130369377	6.28703006479871	-0.160867916145185	2.13918490127375	790.297269263328	20.6898699653825	17.6547511082786	18.4106800542971	13.1847416157416	10.2917533655957	10.8262758494205	9.16374102710305	9.43100226901547	7.23335104463944	7.47609061071365	5.86232573944836	5.92914104992646	-1.55	1384671.69314711	21.1658984559598	7.70019960244002	3.23682123187128	172.913474597265	10.0536515578064	5.88000344497034	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	11.6009398902325	39.3247673589211	66.5481807282052	5.68738627468356	12.5247880106743	14.3259373219437	29.1648111822194	0	0	11.3328965155582	71.1319534289507	18.3065895902542	28.8230886120142	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	24.8662860035512	26.1617494142665	11.3328965155582	75.9864958117189	12.1327341369232	0	0	0	55.4	5.41499046939678	9.58907436814364	0	29.0893849778319	5.91790604616139	43.3549458810106	18.2367005246715	0	0	45.1444715396921	16.3378028440326	5.2055576499552	5.77983995976405	24.829933875231	3.07456805870496	3.9998368213026	0.207007327694708	4.37625023620559	4.67135178451121	8.64235179114839	1.49108027326004	0.652173913043478	28	1	4	2	0	2	1	0	1	3	1	5	4	1	0	1	3	5.17060000000001	113.0177	4.14752000636314
CHEMBL4171453	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cc(OC)cc(OC)c5)nn4)c3CC[C@H]21	13.4820398508985	-0.516706708622637	13.4820398508985	0.02342351116296	0.333736977625765	574.722	532.386	574.315520444	224	0	0.311323566979843	-0.49660069100455	0.49660069100455	0.311323566979843	1.07142857142857	1.78571428571429	2.42857142857143	16.525527337295	9.49334469933798	2.55571949600807	-2.53911279303823	2.58399907780876	-2.52406263841699	5.92676861484223	-0.160870477151569	1.42814036198425	1475.29170909002	30.233475560823	25.7443250794555	25.7443250794555	20.0324095062917	14.7179963907525	14.7179963907525	12.432813107827	12.432813107827	9.60344474341773	9.60344474341773	7.47885729960772	7.47885729960772	-3.88	2280882374.36183	29.6068430901986	11.420225174918	5.13772460764516	247.47670647663	19.5273774654065	23.7377080673289	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	44.538152454576	78.6809148651284	17.3172048348422	32.9412266648425	23.7996632295438	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	26.6461812278389	53.2190333890121	0	22.7564031531133	14.7905145116064	5.68738627468356	11.4990236665678	0	48.199747480237	32.7065058201791	11.3328965155582	75.9864958117189	36.5286789139211	0	11.2573794865455	0	104.57	5.41499046939678	9.58907436814364	0	35.6720439849355	17.1929516614163	48.9183973727076	18.2367005246715	31.1646086577749	12.1327341369232	55.456538443648	14.2105888614001	17.5910762327349	0	26.4605099195285	11.7648379951991	5.1370198004673	1.41101700377323	9.88998191849273	6.21394169687475	8.67992828253835	4.68502048372446	0.515151515151515	42	1	9	2	0	2	2	1	3	8	1	9	8	1	0	1	5	5.90770000000001	160.8597	5.2839966563652
CHEMBL4174891	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(-c6ccccc6)cc5)nn4)c3CC[C@H]21	13.5227014846032	-0.507700659288808	13.5227014846032	0.066077783130904	0.224612665896769	590.768	548.432	590.325691204	228	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	0.977272727272727	1.68181818181818	2.38636363636364	16.5252255523774	9.49334463897837	2.55574348972993	-2.53911283537107	2.58401435721557	-2.52406266933009	5.92694330695609	-0.160870313807824	1.23300703034203	1676.83147334778	31.0619026855692	26.3919301136655	26.3919301136655	21.1350326963242	15.7432515193609	15.7432515193609	13.2748481330591	13.2748481330591	10.2440229760755	10.2440229760755	7.98757803664328	7.98757803664328	-4.26	9402157254.31434	29.7958058690664	11.6773514820872	5.22509214892331	259.576825994887	10.0536515578064	12.238684400761	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	99.1354560707305	77.6750837115992	11.2508377663806	18.7216315822874	14.3259373219437	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	12.4265861452839	89.6172357997818	0	22.3842824699395	5.31678860400633	5.68738627468356	0	0	33.980152397682	32.7065058201791	11.3328965155582	75.9864958117189	72.9268813246908	0	22.3842824699395	0	86.11	5.41499046939678	9.58907436814364	0	35.6720439849355	0	65.7392283509501	18.2367005246715	4.68180293514519	36.5286789139211	79.7220067174944	4.73686295380005	6.90004771584497	0	26.5233678774665	11.9079138962265	7.80376987755822	0.187191534647256	22.8938412995011	6.34429152372775	8.77434377945682	1.49856582890413	0.405405405405405	44	1	7	2	0	2	3	1	4	6	1	7	7	1	0	1	6	7.55750000000001	173.191699999999	4.95467702121334
CHEMBL4171396	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(F)cc5)nn4)c3CC[C@H]21	13.3162336406479	-0.518955553217665	13.3162336406479	0.009625167751521	0.391954579535393	532.66	495.364	532.284969264	206	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.15384615384615	1.8974358974359	2.58974358974359	19.1421484609961	9.49334478526772	2.55560368088015	-2.53911278046948	2.58372225001412	-2.5240626053866	5.92657860990159	-0.160870057159934	1.43768085591539	1399.31555800052	27.9490185104468	23.3831432407266	23.3831432407266	18.5625530512528	13.7715501533426	13.7715501533426	11.8383654849159	11.8383654849159	9.09622206539659	9.09622206539659	7.14418575013239	7.14418575013239	-3.55	549467640.126257	27.033400399344	10.2079302998263	4.74350104821803	228.68526719175	10.0536515578064	18.0559052418069	0	5.90717972935151	0	5.96930528795185	9.58907436814364	9.07221798282	0	5.09868180830104	44.538152454576	90.8136490020517	11.2508377663806	18.7216315822874	18.7163523696185	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	12.4265861452839	65.1026212985196	0	11.2573794865455	5.31678860400633	10.0778013223584	0	0	33.980152397682	32.7065058201791	17.1501173566041	75.9864958117189	42.5950459823827	0	11.2573794865455	0	86.11	5.41499046939678	13.9794894158185	0	41.4892648259814	5.69392799484846	48.9183973727076	35.0512375967399	18.3295777085363	0	55.456538443648	4.73686295380005	20.0527372783766	0	26.2413498583882	11.4930524609416	4.99697980383786	-0.23086358816277	10.3845606978261	6.12880970054343	8.61730795934493	1.4827324955708	0.483870967741936	39	1	7	2	0	2	2	1	3	6	1	8	6	1	0	1	5	6.02960000000001	147.7137	5.58502665202918
CHEMBL4173399	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(OC(F)(F)F)cc5)nn4)c3CC[C@H]21	13.3756027995581	-4.77289970997775	13.3756027995581	0.093476301486312	0.301142172536519	598.666	561.37	598.276690324	230	0	0.572596303467556	-0.468587118458705	0.572596303467556	0.468587118458705	1.11627906976744	1.83720930232558	2.48837209302326	19.4224605442995	9.49334472926734	2.55596525965147	-2.53911288020714	2.5840374750397	-2.52406270220606	5.92665015014434	-0.274202173355137	1.37754508538665	1517.74087071424	31.1561252916334	25.0473204772089	25.0473204772089	20.2470044631203	14.5577629168157	14.5577629168157	12.4036526669202	12.4036526669202	9.33989531388413	9.33989531388413	7.35090505574169	7.35090505574169	-3.89	2614034951.28969	30.5639631776016	11.3135551151515	5.85706927909415	248.494825341506	14.7905145116064	17.9881962340449	0	5.90717972935151	0	12.3316641469822	9.58907436814364	4.68180293514519	0	18.2699269513255	44.538152454576	90.8136490020517	11.2508377663806	18.7216315822874	32.2340454187682	17.5638712919869	0	14.9938698391011	11.3328965155582	84.0390686938937	12.4265861452839	59.2854004574737	0	17.0068913198294	10.0536515578064	18.858631417708	5.74951183328391	0	40.3425112567124	32.7065058201791	11.3328965155582	75.9864958117189	42.5950459823827	0	11.2573794865455	0	95.34	11.7773493284272	22.7603195111681	0	41.4215558182194	11.2573794865455	48.9183973727076	41.6205202419662	6.19684357161308	6.92373719969062	53.2696641977574	4.73686295380005	47.9854969806968	0	26.3207566701712	11.3172027008274	4.32282096742102	-0.461682485342042	9.57743666530867	1.02505950695716	8.3710825674282	1.45849309319828	0.5	43	1	8	2	0	2	2	1	3	7	1	11	7	1	0	1	5	6.78910000000001	154.4387	4.91721462968355
CHEMBL4160131	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(OC)cc5)nn4)c3CC[C@H]21	13.3881459455147	-0.505699433776424	13.3881459455147	0.060180723307077	0.37231825794416	544.696	504.376	544.30495576	212	0	0.311323566979843	-0.49676780280268	0.49676780280268	0.311323566979843	1.1	1.85	2.525	16.525346367542	9.49334474544448	2.55562841630262	-2.5391127894736	2.58379469964828	-2.52406262282934	5.92662887298449	-0.160870040127618	1.42121509611359	1412.76865077809	28.6561252916334	24.4134270581812	24.4134270581812	19.1005578537136	14.1949403525338	14.1949403525338	12.0599740003073	12.0599740003073	9.34201893161032	9.34201893161032	7.28531581652945	7.28531581652945	-3.68	949488156.72443	27.8705913013354	10.7117484151532	4.77595070803157	235.998219132727	14.7905145116064	17.9881962340449	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	44.538152454576	90.8136490020517	11.2508377663806	25.8314291235649	19.0628002757437	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	19.5363836865614	59.2854004574737	0	17.0068913198294	10.0536515578064	5.68738627468356	5.74951183328391	0	41.0899499389595	32.7065058201791	11.3328965155582	75.9864958117189	42.5950459823827	0	11.2573794865455	0	95.34	5.41499046939678	9.58907436814364	0	35.6720439849355	5.69392799484846	54.6679092059915	18.2367005246715	17.9884440480358	24.2654682738464	55.456538443648	9.4737259076001	12.0844661314403	0	26.3382275372162	11.7238346795146	5.41685264836123	0.947577622353814	11.9900198814996	6.30180986459948	8.73933052878938	3.124547772892	0.5	40	1	8	2	0	2	2	1	3	7	1	8	7	1	0	1	5	5.89910000000001	154.3077	5.72124639904717
CHEMBL4167003	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc6ccccc6c5)nn4)c3CC[C@H]21	13.4959801801166	-0.5045524840856	13.4959801801166	0.071516623407858	0.253864561069492	564.73	524.41	564.31004114	218	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.07142857142857	1.85714285714286	2.61904761904762	16.5252228887773	9.49334469282299	2.5556913044258	-2.53911280448118	2.58392635610251	-2.5240626374769	5.92868492549412	-0.160870062907798	1.2749134839777	1674.02581038566	29.6476891231961	25.2372295752863	25.2372295752863	20.1350326963242	15.0765848526943	15.0765848526943	12.8934022772933	12.8934022772933	10.0014660091986	10.0014660091986	7.87218330417502	7.87218330417502	-4	3389254611.01631	28.1352082206598	10.6821118289151	4.68700180678074	247.201396320559	10.0536515578064	12.238684400761	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	80.9363548653456	83.3869962255964	11.2508377663806	18.7216315822874	14.3259373219437	28.3363197209165	0	14.9938698391011	11.3328965155582	77.6767098348633	12.4265861452839	77.4845016628586	0	11.2573794865455	5.31678860400633	5.68738627468356	0	0	33.980152397682	32.7065058201791	11.3328965155582	75.9864958117189	60.7941471877676	0	22.029827915475	0	86.11	5.41499046939678	9.58907436814364	0	35.6720439849355	0	59.9985495820209	23.6229247391363	4.68180293514519	24.3959447769979	79.7220067174944	4.73686295380005	6.89946154291543	0	26.4806528132873	14.2174325023671	5.55191845692471	0.19925808834129	18.8413011230799	6.36311120062833	8.7814363036341	1.49876130215516	0.428571428571429	42	1	7	2	0	2	3	1	4	6	1	7	6	1	0	1	6	7.04370000000001	165.2617	5.04095860767891
CHEMBL4165478	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(NC(C)=O)c5)nn4)c3CC[C@H]21	13.4490793536704	-0.521806047752352	13.4490793536704	0.013783855918146	0.343989275941345	571.722	530.394	571.315854792	222	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.11904761904762	1.9047619047619	2.61904761904762	16.5252393600253	9.49334471007143	2.55569713084541	-2.53911280779321	2.58384689070488	-2.5240626491334	5.92879877640724	-0.160881717842674	1.40902679001093	1528.32883411198	30.233475560823	25.4134270581812	25.4134270581812	19.9563999013702	14.7866920620699	14.7866920620699	12.5934632708166	12.5934632708166	9.43494007862965	9.43494007862965	7.48307650470171	7.48307650470171	-4.01	2041578463.38457	29.4812712691264	11.343705699891	5.32209229256892	246.961000301268	15.3704401618127	12.238684400761	0	11.814359458703	0	5.96930528795185	14.3836115522155	4.68180293514519	0	5.09868180830104	56.6708865914992	78.6809148651284	23.8619612407547	18.7216315822874	19.1204745060155	29.158437296022	0	14.9938698391011	11.3328965155582	84.6004470345539	17.7433747492902	59.2854004574737	0	11.2573794865455	10.6335772080127	11.3747725493671	0	0	39.8873321270335	37.5010430042509	11.3328965155582	82.9102330114095	42.5950459823827	0	11.2573794865455	0	115.21	5.41499046939678	14.3836115522155	0	41.579223714287	11.381314269532	48.9183973727076	29.8422406595073	6.19684357161308	24.2654682738464	60.7733270476543	4.73686295380005	6.81138089838547	0	37.8591441100611	14.4656611232227	5.76798188273466	-0.059545976551869	11.7283752146354	6.16911109654145	10.1052766198821	1.48594836442236	0.484848484848485	42	2	9	2	0	2	2	1	3	7	2	9	7	1	0	1	5	5.84890000000001	162.0594	4.99567862621736
CHEMBL4168053	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(OC)c5)nn4)c3CC[C@H]21	13.4016023105115	-0.506803971894776	13.4016023105115	0.054043629580697	0.37231825794416	544.696	504.376	544.30495576	212	0	0.311323566979843	-0.496744466065934	0.496744466065934	0.311323566979843	1.15	1.95	2.675	16.5253469579683	9.49334474607521	2.55563376806811	-2.53911277410448	2.58380897873434	-2.52406261215468	5.92665593041887	-0.160870044520154	1.43175558095435	1430.01865077809	28.6561252916334	24.4134270581812	24.4134270581812	19.1005578537136	14.1949403525338	14.1949403525338	12.0634283240013	12.0634283240013	9.32173856528059	9.32173856528059	7.30593286322112	7.30593286322112	-3.68	943167261.267802	27.8705913013354	10.7117484151532	4.77595070803157	235.998219132727	14.7905145116064	17.9881962340449	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	56.6708865914992	78.6809148651284	11.2508377663806	25.8314291235649	19.0628002757437	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	19.5363836865614	59.2854004574737	0	17.0068913198294	10.0536515578064	5.68738627468356	5.74951183328391	0	41.0899499389595	32.7065058201791	11.3328965155582	75.9864958117189	42.5950459823827	0	11.2573794865455	0	95.34	5.41499046939678	9.58907436814364	0	35.6720439849355	5.69392799484846	54.6679092059915	18.2367005246715	17.9884440480358	24.2654682738464	55.456538443648	9.4737259076001	12.1653018536219	0	26.3542660919557	11.7320577521204	5.3606670472546	0.907322795977668	12.0078755482584	6.28916347030481	8.73076396470943	3.11924814246388	0.5	40	1	8	2	0	2	2	1	3	7	1	8	7	1	0	1	5	5.89910000000001	154.3077	5.95860731484178
CHEMBL4170353	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccccc5)nn4)c3CC[C@H]21	13.3211647701245	-0.496901235166915	13.3211647701245	0.084663747998435	0.414637474024305	514.67	476.366	514.294391076	200	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.13157894736842	1.89473684210526	2.60526315789474	16.5252171954725	9.49334479278246	2.55555867028477	-2.53911275566493	2.5836655970643	-2.5240625864808	5.92656398945282	-0.160869623188324	1.45037835547315	1348.40935603678	27.0787750224437	23.082529036907	23.082529036907	18.1687062011355	13.671884314315	13.671884314315	11.6974978638695	11.6974978638695	9.02578946328241	9.02578946328241	7.13244998967588	7.13244998967588	-3.48	389057475.915847	26.1400401350487	10.006431776795	4.41761201161048	224.519731788823	10.0536515578064	12.238684400761	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	74.869987796884	66.5481807282052	11.2508377663806	18.7216315822874	14.3259373219437	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	12.4265861452839	65.3517675259353	0	11.2573794865455	5.31678860400633	5.68738627468356	0	0	33.980152397682	32.7065058201791	11.3328965155582	75.9864958117189	48.6614130508444	0	11.2573794865455	0	86.11	5.41499046939678	9.58907436814364	0	35.6720439849355	0	54.6123253675561	18.2367005246715	10.8786465067583	30.331835342308	55.456538443648	4.73686295380005	6.86452747450878	0	26.2480222643829	11.6992775090416	5.58431429404191	0.221869328922851	14.2391951039499	6.36438524373487	8.78159964688051	1.49680913453663	0.483870967741936	38	1	7	2	0	2	2	1	3	6	1	7	6	1	0	1	5	5.89050000000001	147.7557	5.46852108295774
CHEMBL4174840	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccccc5F)nn4)c3CC[C@H]21	14.1947573788487	-0.525200554894806	14.1947573788487	0.038730053966796	0.391954579535393	532.66	495.364	532.284969264	206	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.17948717948718	1.94871794871795	2.66666666666667	19.1421971527869	9.49334478429089	2.55562995621356	-2.539112797925	2.58375054153711	-2.52406262638867	5.9266065431332	-0.160870043477713	1.44940333153353	1416.56555800052	27.9490185104468	23.3831432407266	23.3831432407266	18.5793898036584	13.7775332174863	13.7775332174863	11.8113187381407	11.8113187381407	9.10604525059289	9.10604525059289	7.18361106146265	7.18361106146265	-3.55	555257624.210453	27.033400399344	10.2079302998263	4.6368490084717	228.68526719175	10.0536515578064	18.0559052418069	0	5.90717972935151	0	5.96930528795185	9.58907436814364	9.07221798282	0	5.09868180830104	56.6708865914992	78.6809148651284	11.2508377663806	18.7216315822874	18.7163523696185	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	12.4265861452839	65.1026212985196	0	11.2573794865455	5.31678860400633	10.0778013223584	0	0	33.980152397682	32.7065058201791	17.1501173566041	75.9864958117189	42.5950459823827	0	11.2573794865455	0	86.11	5.41499046939678	13.9794894158185	0	41.4892648259814	11.2573794865455	48.9183973727076	23.4214190365813	24.3959447769979	0	55.456538443648	4.73686295380005	20.8916826691014	0	26.2387267944248	11.3318623855848	4.34076099759345	-0.354035016390755	10.7125915826254	5.98439955461558	8.54123368055644	1.4794440185556	0.483870967741936	39	1	7	2	0	2	2	1	3	6	1	8	6	1	0	1	5	6.02960000000001	147.7137	5.06048074738138
CHEMBL4163501	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccccc5OC)nn4)c3CC[C@H]21	13.419582980001	-0.508130242394806	13.419582980001	0.045294180727082	0.37231825794416	544.696	504.376	544.30495576	212	0	0.311323566979843	-0.496051578186114	0.496051578186114	0.311323566979843	1.125	1.9	2.625	16.5253516360658	9.49334474465521	2.55565990790615	-2.53911280627846	2.58388180708505	-2.52406263992602	5.92684528774893	-0.160870029598237	1.44280191312236	1430.01865077809	28.6561252916334	24.4134270581812	24.4134270581812	19.1173946061192	14.2009234166775	14.2009234166775	12.031756022816	12.031756022816	9.33916232603743	9.33916232603743	7.37092522089241	7.37092522089241	-3.68	955162366.397826	27.8705913013354	10.7117484151532	4.67077994509827	235.998219132727	14.7905145116064	17.9881962340449	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	56.6708865914992	78.6809148651284	11.2508377663806	25.8314291235649	19.0628002757437	17.5638712919869	0	14.9938698391011	11.3328965155582	77.6767098348633	19.5363836865614	59.2854004574737	0	17.0068913198294	10.0536515578064	5.68738627468356	5.74951183328391	0	41.0899499389595	32.7065058201791	11.3328965155582	75.9864958117189	42.5950459823827	0	11.2573794865455	0	95.34	5.41499046939678	9.58907436814364	0	35.6720439849355	11.4434398281324	48.9183973727076	18.2367005246715	17.9884440480358	24.2654682738464	55.456538443648	9.4737259076001	12.2957139437969	0	26.3752853830018	11.7456038821834	5.26898865988467	0.863851390232238	12.0129688015603	6.27139903090569	8.71904966179361	3.11380591330804	0.5	40	1	8	2	0	2	2	1	3	7	1	8	7	1	0	1	5	5.89910000000001	154.3077	5.63827216398241
CHEMBL4159770	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccnc5)nn4)c3CC[C@H]21	13.3088190911121	-0.50134567961136	13.3088190911121	0.064255584733128	0.448286688963743	515.658	478.362	515.289640044	200	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.21052631578947	2.02631578947368	2.73684210526316	16.5252188307957	9.49334480058375	2.55556235622328	-2.53911275259828	2.58364749456386	-2.52406259272012	5.92652613725183	-0.160869665366818	1.45037835547315	1351.17308331608	27.0787750224437	22.9523923632173	22.9523923632173	18.1687062011355	13.5216154271427	13.5216154271427	11.5731728596167	11.5731728596167	8.91353733209853	8.91353733209853	7.03781099842801	7.03781099842801	-3.55	389057475.915847	26.0728665738863	9.96602119512973	4.39573868217721	223.73937976977	10.0536515578064	12.238684400761	0	5.90717972935151	0	5.96930528795185	14.5730528890909	4.68180293514519	0	5.09868180830104	44.538152454576	78.6809148651284	23.6445249096067	18.7216315822874	14.3259373219437	17.5638712919869	0	19.9778483600483	11.3328965155582	77.6767098348633	12.4265861452839	59.5463534637767	0	11.2573794865455	5.31678860400633	5.68738627468356	0	0	38.9641309186292	32.7065058201791	11.3328965155582	75.9864958117189	42.8559989886857	0	11.2573794865455	0	99	5.41499046939678	9.58907436814364	0	35.6720439849355	5.69392799484846	48.9183973727076	18.2367005246715	23.2723336499844	12.1327341369232	60.4405169645952	4.73686295380005	6.83328948911855	0	30.3620634352843	11.6191540522515	5.36686820865876	0.190291593662079	8.16167715397261	9.73258447899641	8.74034887327225	1.49372271478355	0.5	38	1	8	2	0	2	1	2	3	7	1	8	6	1	0	1	5	5.2855	145.5507	4.52287874528034
CHEMBL4161706	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(C5CC5)nn4)c3CC[C@H]21	13.1701357010894	-0.48023045359615	13.1701357010894	0.080678954324562	0.583880890646049	478.637	440.333	478.294391076	188	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.2	1.97142857142857	2.65714285714286	16.525214341845	9.49334488194306	2.55566441336352	-2.53911278270088	2.58384207134485	-2.52406264172654	5.92589475222807	-0.160869297810173	1.47259747503052	1151.06631204811	24.9574546788841	21.6873415225216	21.6873415225216	16.6687062011355	13.1163724273146	13.1163724273146	11.6453712997012	11.6453712997012	8.96958190254588	8.96958190254588	6.97241033542889	6.97241033542889	-2.7	103855243.639804	24.014743224886	8.75226282174283	4.06535510742561	207.55163277242	10.0536515578064	6.54475640591258	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	44.538152454576	79.3898239740572	17.802135892458	18.2187160055228	14.3259373219437	17.5638712919869	0	14.9938698391011	11.3328965155582	96.4362591268767	12.4265861452839	40.7138601784757	0	0	5.31678860400633	5.68738627468356	0	0	33.980152397682	32.7065058201791	11.3328965155582	100.439973098581	18.3295777085363	0	0	0	86.11	5.41499046939678	9.58907436814364	0	35.6720439849355	5.91790604616139	61.8905171217111	18.2367005246715	4.68180293514519	6.19684357161308	55.456538443648	4.73686295380005	6.9157382868566	0	26.0523467519394	11.6809884248894	4.99650071767415	0.832988611768305	4.43683766498386	8.86498773175878	8.88470705131378	1.50157142548242	0.642857142857143	35	1	7	3	0	3	1	1	2	6	1	7	6	2	0	2	5	5.1009	134.2947	4.9100948885606
CHEMBL4176834	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc([Si](C)(C)C)nn4)c3CC[C@H]21	13.2456742498423	-1.5879808247688	13.2456742498423	0.090142925098057	0.446923201518883	510.755	468.419	510.302617734	196	0	0.311323566979843	-0.468587118458705	0.468587118458705	0.311323566979843	1.22222222222222	1.94444444444444	2.55555555555556	28.3314871268926	9.49334483648201	2.55563820185884	-2.5391128932219	2.58349969152863	-2.5240652045305	6.87530451596387	-0.16086958575873	1.68626513554035	1168.03001053855	26.4658908473214	23.1957776909589	24.1957776909589	16.8075514214692	13.2612007117921	16.7612007117921	12.5814724600851	17.5937543924299	8.72465718191071	10.4906024238187	6.73491503414969	7.61595684815692	-2.48311688311688	71797455.1009509	26.5762708907036	9.43263568527884	4.52740869396455	215.938451171326	10.0536515578064	14.6186287064457	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.68180293514519	0	5.09868180830104	64.1791865156192	66.5481807282052	11.8842298462966	17.8419901595132	14.3259373219437	30.954945741359	0	14.9938698391011	11.3328965155582	97.3177438959066	12.4265861452839	35.0199321836273	0	0	10.6339907528453	5.68738627468356	0	0	42.0540246982151	32.7065058201791	11.3328965155582	75.9864958117189	18.3295777085363	19.6410340610433	0	0	86.11	13.4888627699299	9.58907436814364	0	35.6720439849355	0	48.6721480298495	18.2367005246715	4.68180293514519	6.19684357161308	75.0975725046912	4.73686295380005	6.92046147358499	0	26.146349806865	12.797299295419	3.97388701803841	0.293830145730503	4.43329772008028	6.53002482124575	15.5200014439904	-0.087373947176615	0.642857142857143	36	1	7	2	0	2	1	1	2	6	1	8	6	1	0	1	4	4.7687	145.2997	4.02548830726267
CHEMBL3134060	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(O)c3CC[C@H]21	12.5364636526226	-0.424822963907785	12.5364636526226	0.067695578231292	0.799622480540109	330.468	300.228	330.21949482	132	0	0.311323567045958	-0.507363118772236	0.507363118772236	0.311323567045958	1.29166666666667	2	2.625	16.5251941460914	9.49401727411927	2.55500946926485	-2.53668269098122	2.58407226734469	-2.52264018376835	5.77204761145891	-0.160871878209658	2.1128985618268	663.292857765597	17.6983061338198	15.6086451591189	15.6086451591189	11.2528899631635	9.19042138560804	9.19042138560804	8.45554086868681	8.45554086868681	6.8163940485156	6.8163940485156	5.50854177186493	5.50854177186493	-1.51	207432.972992218	17.3174808544283	5.78556883180275	2.27510997155547	144.963173610134	9.84339034864076	5.74951183328391	0	0	0	5.96930528795185	4.79453718407182	0	0	0	39.3247673589211	66.5481807282052	0	12.5247880106743	14.6379275327126	5.96930528795185	0	0	11.3328965155582	71.1319534289507	7.10979754127753	28.8230886120142	0	5.74951183328391	0	0	5.74951183328391	0	18.1856302240701	21.3672122301947	11.3328965155582	75.9864958117189	12.1327341369232	0	0	0	46.53	5.41499046939678	9.90106457891253	0	17.30220180351	11.6674178794453	43.231011098024	12.6732490329745	0	0	39.8276829356857	4.73686295380005	5.16065496145402	0	12.5364636526226	10.803601899093	2.88885457346519	0.979571783443762	4.28781438964475	4.7564974122365	8.5894740939943	1.49706723404595	0.666666666666667	24	1	3	2	0	2	1	0	1	3	1	3	2	1	0	1	3	4.6989	95.3328000000001	4.65111127692856
CHEMBL4089923	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3C(=O)C[C@H]21	13.2037504724112	-0.625937972411187	13.2037504724112	0.050179516250945	0.738622719309906	358.478	328.238	358.21440944	142	0	0.311337639589153	-0.495688123819505	0.495688123819505	0.311337639589153	1.19230769230769	1.88461538461538	2.46153846153846	16.5253440297267	9.49176215123258	2.57405187242229	-2.53108263953456	2.58482364345187	-2.53448271424269	6.02732191153727	-0.160184943657548	2.2195057657227	750.754297106405	19.2756564030094	16.7708213633602	16.7708213633602	12.2015783681473	9.53331116878579	9.53331116878579	8.62525431665454	8.62525431665454	6.88004894368368	6.88004894368368	5.43834886218566	5.43834886218566	-1.84	523109.755630181	18.9364497937884	6.39848067720692	2.4872351128511	155.808949301886	9.4737259076001	5.74951183328391	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	39.3247673589211	48.1430859906562	6.42082162292601	25.1980370436488	19.0628002757437	11.7525502343168	0	0	11.3328965155582	64.7111318060247	14.2195950825551	28.8230886120142	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	25.9721453168718	14.9463906072687	11.3328965155582	80.7810329957907	12.1327341369232	0	0	0	52.6	5.41499046939678	9.58907436814364	0	29.0033527960364	12.1703334562099	35.952819343869	7.10979754127753	7.10979754127753	6.92373719969062	32.9039457359951	9.4737259076001	10.8388005900758	0	25.816448692935	0	1.97343400940623	0.826749782729897	4.18809216742253	3.04757230515663	8.39352903541531	3.08204008352525	0.636363636363636	26	0	4	2	0	2	1	0	1	4	0	4	3	1	0	1	3	4.6421	100.8465	4.00256992620253
CHEMBL4075631	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@H]21	12.6173278501534	-0.38552130574452	12.6173278501534	0.011471088435374	0.723757631646766	344.495	312.239	344.235144884	138	0	0.311323567045973	-0.49616569530828	0.49616569530828	0.311323567045973	1.2	1.92	2.52	16.525312554229	9.49395382513355	2.55563102512165	-2.53764328264256	2.58516774747606	-2.52312054803102	5.77217597979648	-0.160874149331251	2.13592168953834	678.095059698823	18.4054129150063	16.5696798540828	16.5696798540828	11.7908947656243	9.57918702355386	9.57918702355386	8.64018236140069	8.64018236140069	6.99751105808669	6.99751105808669	5.72497922522732	5.72497922522732	-1.51	355342.247198843	18.2861491063888	6.33529340230241	2.58051390281293	151.647427201842	9.4737259076001	5.74951183328391	0	0	0	5.96930528795185	4.79453718407182	0	0	0	39.3247673589211	66.5481807282052	0	19.6345855519518	14.2682630916719	5.96930528795185	0	0	11.3328965155582	71.1319534289507	14.2195950825551	28.8230886120142	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	20.1889003705069	21.3672122301947	11.3328965155582	75.9864958117189	12.1327341369232	0	0	0	35.53	0	4.79453718407182	0	16.7992862267454	11.8358120923228	37.853619947914	23.8001520163685	7.10979754127753	0	39.8276829356857	9.4737259076001	11.0652754578007	0	12.6173278501534	0	3.66412845385068	1.78790435567018	4.54406438964475	5.11419645481649	8.89798103843874	3.30912199962502	0.681818181818182	25	0	3	2	0	2	1	0	1	3	0	3	3	1	0	1	3	5.0019	100.22	4.22293584525757
CHEMBL4090755	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3[C@H](O)C[C@H]21	12.6423656430484	-0.626105442176871	12.6423656430484	0.049357520786092	0.806904146333947	360.494	328.238	360.230059504	144	0	0.311325329925772	-0.496061917210318	0.496061917210318	0.311325329925772	1.23076923076923	1.92307692307692	2.5	16.525377485614	9.48937008654648	2.57274881837316	-2.54658332350498	2.60759415278622	-2.52994380372124	5.77282687948512	-0.162435581954063	2.20172414516942	710.338953095002	19.2756564030094	16.8871369375859	16.8871369375859	12.2015783681473	9.68075594776642	9.68075594776642	8.7881290071435	8.7881290071435	7.04227350640052	7.04227350640052	5.66328523899229	5.66328523899229	-1.55	523109.755630181	19.2182219546099	6.55873597567151	2.56571070089253	156.441660954038	14.5802533024408	5.74951183328391	0	0	0	5.96930528795185	4.79453718407182	0	0	0	39.3247673589211	54.5639076135822	5.563451491697	25.7385519397002	19.3747904865126	5.96930528795185	0	0	11.3328965155582	70.815098193773	14.2195950825551	28.8230886120142	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	25.2954277653476	14.9463906072687	11.3328965155582	82.0904621994672	12.1327341369232	0	0	0	55.76	11.5189568571451	9.90106457891253	0	17.30220180351	12.3387276690874	41.7023311771529	7.10979754127753	7.10979754127753	6.92373719969062	32.9039457359951	9.4737259076001	10.9293013459337	0	12.6423656430484	11.0874735449735	2.44991549088771	1.02577472604055	4.29003661186697	2.72780095217099	8.53508610268666	3.14557891572479	0.681818181818182	26	1	4	2	0	2	1	0	1	4	1	4	3	1	0	1	3	4.4928	101.4758	4.25235518067175
CHEMBL12798	COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21	12.5189096402769	-0.33714344765684	12.5189096402769	0.0178929936172	0.718572897893213	314.469	284.229	314.2245802	126	0	0.311323566894565	-0.468587118458813	0.468587118458813	0.311323566894565	1.26086956521739	2	2.65217391304348	16.5251697960722	9.49495496155855	2.55047976818187	-2.53635779918632	2.57233059424368	-2.52244987503606	5.77100259440669	-0.160868334772678	2.05541834611567	618.267626484702	16.8280626458167	15.2387818328086	15.2387818328086	10.8253696082349	9.04416485704769	9.04416485704769	8.34261485420546	8.34261485420546	6.69572838158679	6.69572838158679	5.34800531189965	5.34800531189965	-1.31	140160.276653083	16.544376772156	5.64676413996097	2.41636895113304	140.168939857938	4.73686295380005	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	45.3911344273827	66.5481807282052	0	12.5247880106743	9.53140013787187	5.96930528795185	0	0	11.3328965155582	71.1319534289507	7.10979754127753	34.8894556804758	0	0	0	0	0	0	13.0791028292294	21.3672122301947	11.3328965155582	75.9864958117189	18.1991012053848	0	0	0	26.3	0	4.79453718407182	0	16.7992862267454	11.8358120923228	25.683286491704	30.2209736392945	0	0	45.8940500041473	4.73686295380005	5.18631082565156	0	12.5189096402769	0	4.17579334897539	0.932218519607363	7.04823554421769	5.41763096287898	9.02128248401697	1.5329520077085	0.666666666666667	23	0	2	2	0	2	1	0	1	2	0	2	2	1	0	1	3	4.99330000000001	93.6680000000001	4.42365864979421
CHEMBL2237348	COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	13.3640458203436	-0.33409224270899	13.3640458203436	0.035876593235676	0.17913119358724	483.737	434.345	483.371244428	196	0	0.311903950782305	-0.468571441172114	0.468571441172114	0.311903950782305	0.971428571428571	1.65714285714286	2.31428571428571	16.5253552070355	9.33347955595379	2.68755945254186	-2.70383670281181	2.75174909497145	-2.64318964587933	5.90076128517313	-0.180621872026392	1.59593244042072	977.712678611428	25.6564897705629	23.5913926605516	23.5913926605516	16.2169100090545	14.222249607443	14.222249607443	15.1314336393054	15.1314336393054	13.1308455385942	13.1308455385942	10.8038108135598	10.8038108135598	-1.32	39503546.3818428	25.3346197501814	7.60301951958412	3.09582711546934	212.887417726982	9.94411597857734	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	65.270997761488	103.621896245331	5.41499046939678	18.236473013445	14.7386531626492	11.6809902907226	0	0	55.3993736816154	112.674376627094	7.10979754127753	11.6491246369032	0	0	0	0	0	0	23.9980408567774	9.53140013787187	50.2436609548649	112.674376627094	16.8048373636537	0	0	0	58.89	0	10.0017902088491	0	38.4592481043325	17.7537181384842	57.0782579861788	12.841643245852	12.6829020713468	0	59.6978932314188	4.73686295380005	5.49500226841615	0	13.3640458203436	13.5366588467536	3.02276065962059	1.49287742184229	0	13.3607450845359	17.1394434849517	1.58846641353612	0.870967741935484	35	1	4	5	0	5	0	0	0	4	1	4	1	4	0	4	5	7.79130000000001	140.2765	4.68999998823075
CHEMBL3113072	COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c(-c6ccccc6)nc(=O)[nH]c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	13.5949957973967	-0.381140640197919	13.5949957973967	0.018025415618014	0.279013480967912	596.856	544.44	596.397793524	236	0	0.345221377475955	-0.468571441172114	0.468571441172114	0.345221377475955	0.931818181818182	1.63636363636364	2.34090909090909	16.5253098325223	9.3336531745663	2.68996191845273	-2.7037068418984	2.7512564766513	-2.64704035337327	5.78359449815005	-0.17899564839977	1.36528030008165	1602.63695298448	31.5014247532541	28.2320719202771	28.2320719202771	20.6283949493769	17.1106641529479	17.1106641529479	17.3716579128332	17.3716579128332	14.6480305916554	14.6480305916554	12.2216305426685	12.2216305426685	-2.69	4983450240.54707	29.9898915449536	9.42173670852011	3.79429201865256	263.22894523472	9.72084147474726	0	0	0	0	11.6590486861553	4.79453718407182	4.79453718407182	4.98397852094721	0	90.4471203770456	102.764526114102	16.6723699559422	18.2187160055228	9.53140013787187	5.96930528795185	0	9.96795704189442	44.8286704854681	111.668545473565	7.10979754127753	63.722620048032	0	11.2573794865455	5.68974339820347	0	0	0	23.0470598711238	21.3672122301947	44.8286704854681	111.090112867788	46.775497163283	0	11.2573794865455	0	72.05	0	9.58907436814364	0	50.0668975486974	11.8358120923228	68.317880464802	11.984273114623	12.6829020713468	18.1991012053848	76.6428716834859	4.73686295380005	5.56417374418954	0	34.45128239437	0	5.36350040571196	1.21534242582637	10.2846606222071	11.9468190203797	17.2527289921423	1.58815906183969	0.666666666666667	44	1	5	5	0	5	1	1	2	4	1	5	2	3	0	3	7	8.42530000000001	175.063699999999	4.0584885673656
CHEMBL3113074	COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c(-c6ccccc6)nc(N)nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	13.6053705508484	-0.367521392312937	13.6053705508484	0.029859315844772	0.277488507425543	595.872	542.448	595.413777936	236	0	0.311903950782305	-0.468571441172114	0.468571441172114	0.311903950782305	0.909090909090909	1.61363636363636	2.31818181818182	16.5252974354803	9.33364096445399	2.69061504280388	-2.70326973006855	2.7518636284727	-2.64605648741357	5.78376081901661	-0.178980056215663	1.36139704727786	1543.83870194635	31.5014247532541	28.3483874945028	28.3483874945028	20.6283949493769	17.1424287378107	17.1424287378107	17.3851144347968	17.3851144347968	14.6055134835936	14.6055134835936	12.1942174475701	12.1942174475701	-2.69	4983450240.54707	29.9898915449536	9.42173670852011	3.79429201865256	264.407313831689	10.4705304309622	0	0	5.94833928098649	0	5.96930528795185	4.79453718407182	9.96795704189442	0	0	90.4471203770456	97.2010746224054	16.5418934527908	23.9126440003712	9.53140013787187	11.9176445689383	0	9.96795704189442	44.8286704854681	111.668545473565	12.8434650184397	53.2383394657566	0	11.2573794865455	5.73366747716219	5.94833928098649	0	0	23.0470598711238	21.3672122301947	44.8286704854681	111.090112867788	41.9809599792112	0	11.2573794865455	0	78.1	0	4.79453718407182	0	44.3771541504939	17.7841513733093	61.897058841876	18.405094737549	12.6829020713468	0	84.8740158469763	20.4384874728566	5.57454849764121	0	23.4760985670406	0	12.603048332034	1.70713713150495	10.5646528274225	12.1924151938448	17.451439325747	1.59732679143152	0.666666666666667	44	2	5	5	0	5	1	1	2	5	1	5	2	3	0	3	7	8.71420000000001	176.650399999999	4.1232050237993
CHEMBL2147697	COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C/C(=C/n5ccnc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	14.7014262093726	-0.563651129847919	14.7014262093726	0.019237931022067	0.290033836658917	560.779	512.395	560.361408016	222	0	0.311914575865582	-0.46857131166861	0.46857131166861	0.311914575865582	1.04878048780488	1.78048780487805	2.4390243902439	16.5253273902763	9.32745753731359	2.71567377695498	-2.6959476792834	2.74879720634524	-2.66917937890365	6.03837472579315	-0.189286092553212	1.50214464742974	1355.82300439774	29.7503478976975	26.2506705130574	26.2506705130574	19.1701757281648	15.7450081289421	15.7450081289421	15.6740056435029	15.6740056435029	13.7366442386844	13.7366442386844	11.3764529772417	11.3764529772417	-2.5	1164161867.88454	28.6117717003567	9.00128372595829	3.54261539326474	244.938080366368	9.3039626015914	0	11.5664898927299	0	0	5.96930528795185	14.3836115522155	4.98397852094721	0	0	54.0392649279036	90.9383670601519	35.499643078674	18.8521080854389	19.1204745060155	23.7357500705022	0	9.55107816873857	56.6644825777909	93.4119117583164	7.10979754127753	35.9432363849631	0	0	0	0	0	0	34.1966708906978	19.1204745060155	56.6644825777909	93.4119117583164	35.9432363849631	0	6.19995488982045	0	78.26	10.8299809387936	14.3836115522155	0	51.5344847273562	18.2566337152488	44.0980342676253	12.6829020713468	12.5241636463776	23.0399182160588	53.4501389187816	4.73686295380005	7.34085805270539	0	46.2922050951984	0	0.056549856944846	1.01760446172825	0	15.1857626751159	15.8376511000369	1.51936875827031	0.714285714285714	41	0	6	5	0	5	0	1	1	6	0	6	2	4	0	4	6	6.91260000000001	158.265	4.88941028970075
CHEMBL2146493	COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C/C(=C/n5ccnc5C)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	14.7555414357101	-0.569697993037639	14.7555414357101	0.017363122329077	0.275251629701956	574.806	524.406	574.37705808	228	0	0.311914575865582	-0.46857131166861	0.46857131166861	0.311914575865582	1.04761904761905	1.76190476190476	2.4047619047619	16.5253292990551	9.32745462019344	2.71578740368303	-2.69596159220443	2.74890784175558	-2.66919593608808	6.03871836887839	-0.189286316896817	1.50268499588969	1416.70379856451	30.6205913857006	27.1733202438678	27.1733202438678	19.5808593306878	16.1758239449478	16.1758239449478	16.0458339242858	16.0458339242858	14.0641003825841	14.0641003825841	11.5426139510114	11.5426139510114	-2.5	1618891420.41334	29.5664057568489	9.25124951941561	3.55778988409977	251.303022480765	9.3039626015914	5.82440449799993	11.5664898927299	0	0	5.96930528795185	14.3836115522155	4.98397852094721	0	0	54.0392649279036	97.8621042598425	35.499643078674	12.5247880106743	19.1204745060155	23.7357500705022	0	9.55107816873857	56.6644825777909	100.335648958007	7.10979754127753	35.4403208081985	0	0	0	0	0	0	34.1966708906978	19.1204745060155	63.5882197774815	99.2363162563164	29.6159163101986	0	6.19995488982045	0	78.26	10.8299809387936	14.3836115522155	0	51.5344847273562	18.2566337152488	49.9224387656253	12.6829020713468	6.19684357161308	29.9636554157494	53.4501389187816	4.73686295380005	7.4325587329775	0	46.6759877440604	0	0.042975888365952	1.85330701732846	0	13.577292421889	17.8136946222936	1.52085023975179	0.722222222222222	42	0	6	5	0	5	0	1	1	6	0	6	2	4	0	4	6	7.22102000000001	163.002	5.24412514432751
CHEMBL2147698	COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C/C(=C/n5cnnc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	14.6914262093726	-0.584059293113225	14.6914262093726	0.012293486577622	0.310546931742175	561.767	514.391	561.356656984	222	0	0.311914575865582	-0.46857131166861	0.46857131166861	0.311914575865582	1	1.68292682926829	2.34146341463415	16.525329992402	9.32745811694349	2.71569438358418	-2.6959359017195	2.74877534331894	-2.66918028702011	6.03828403272246	-0.189286140978927	1.50214464742974	1359.61928588614	29.7503478976975	26.1205338393678	26.1205338393678	19.1701757281648	15.6116747956088	15.6116747956088	15.5732022095168	15.5732022095168	13.6483915715028	13.6483915715028	11.3060227145619	11.3060227145619	-2.57	1164161867.88454	28.5450218626166	8.96689597662193	3.52634452269214	244.126181915719	4.73686295380005	12.6546401495291	11.5664898927299	0	0	5.96930528795185	18.9507112000068	0	0	10.1973636166021	54.0392649279036	90.9383670601519	23.1059559354479	12.5247880106743	19.1204745060155	23.7357500705022	0	14.7644632643934	56.6644825777909	93.4119117583164	7.10979754127753	29.8768693165015	0	0	0	0	0	0	39.4100559863527	19.1204745060155	56.6644825777909	93.4119117583164	29.8768693165015	0	6.19995488982045	0	91.15	10.8299809387936	14.3836115522155	0	57.4523907735176	12.3387276690874	44.0980342676253	12.6829020713468	17.2217397973204	12.2759749966543	58.6635240144364	4.73686295380005	7.22530249714983	0	42.0857878847511	7.84312920547502	-0.060793771171343	0.923165319097719	0	12.9549812044611	15.7629651519663	1.51546250827031	0.735294117647059	41	0	7	5	0	5	0	1	1	7	0	7	2	4	0	4	6	6.30760000000001	156.06	5.02227639471115
CHEMBL2147699	COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5ccnc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	13.8955909205547	-0.39726224095903	13.8955909205547	0.017564623403975	0.21627966964199	546.796	496.396	546.38214346	218	0	0.311914355619165	-0.468571312827715	0.468571312827715	0.311914355619165	1.05	1.8	2.475	16.5253103848405	9.32951524931296	2.69695544999226	-2.70459869730989	2.75460726770571	-2.6496886316615	6.0276396970848	-0.18692564538302	1.45953717116442	1275.33169283464	28.8801044096945	26.0495290037801	26.0495290037801	18.7594921256419	15.7800302954483	15.7800302954483	15.6866987106398	15.6866987106398	13.9963672508764	13.9963672508764	11.5368868317189	11.5368868317189	-2.17	811569067.386712	27.9732953143653	8.91404280608179	3.41432282056831	240.776558266324	9.3039626015914	0	5.78324494636494	0	0	5.96930528795185	9.58907436814364	4.98397852094721	0	0	60.1152850347375	97.2010746224054	29.5817370325126	18.8521080854389	14.3259373219437	17.9525051241372	0	9.55107816873857	56.6644825777909	99.8327333812425	7.10979754127753	35.9432363849631	0	0	0	0	0	0	28.4134259443329	14.3259373219437	56.6644825777909	99.8327333812425	35.9432363849631	0	6.19995488982045	0	61.19	5.41499046939678	9.58907436814364	0	33.5471732117004	29.4548691310105	56.9396775134774	0	25.2070657177244	16.9638981092249	59.5261590256154	4.73686295380005	7.48047327379383	0	31.6396392200829	0	1.89219800509299	2.47492190104966	0	18.2068219259767	16.8055776873385	1.5837013199987	0.742857142857143	40	0	5	5	0	5	0	1	1	5	0	5	2	4	0	4	6	7.73360000000001	157.875	5.16749108729376
CHEMBL2147700	COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5ccnc5C)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	14.0068909961405	-0.40330910414875	14.0068909961405	0.012030659486017	0.208598872779506	560.823	508.407	560.397793524	224	0	0.311914355619165	-0.468571312827715	0.468571312827715	0.311914355619165	1.04878048780488	1.78048780487805	2.4390243902439	16.5253122758624	9.32951232222567	2.69707558960468	-2.70461193450569	2.7547146979176	-2.64970753981143	6.02800764655542	-0.186925570403951	1.46080706798974	1335.75337791981	29.7503478976975	26.9721787345905	26.9721787345905	19.1701757281648	16.2108461114539	16.2108461114539	16.0585269914227	16.0585269914227	14.323823394776	14.323823394776	11.7030478054887	11.7030478054887	-2.17	1128546109.31272	28.9265827930482	9.16406769273036	3.61982724886204	247.141500380721	9.3039626015914	5.82440449799993	5.78324494636494	0	0	5.96930528795185	9.58907436814364	4.98397852094721	0	0	60.1152850347375	104.124811822096	29.5817370325126	12.5247880106743	14.3259373219437	17.9525051241372	0	9.55107816873857	56.6644825777909	106.756470580933	7.10979754127753	35.4403208081985	0	0	0	0	0	0	28.4134259443329	14.3259373219437	63.5882197774815	105.657137879242	29.6159163101986	0	6.19995488982045	0	61.19	5.41499046939678	9.58907436814364	0	33.5471732117004	29.4548691310105	62.7640820114773	0	12.6829020713468	23.8845239907081	65.7261139154359	4.73686295380005	7.57217395406593	0	31.9693066426075	0	1.8786240365141	3.37797913771983	0	16.5330546048486	18.8336788227639	1.58518280148018	0.75	41	0	5	5	0	5	0	1	1	5	0	5	2	4	0	4	6	8.04202000000001	162.612	5.45593195564972
CHEMBL2147701	COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5cnnc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	13.8751827572894	-0.417670404224336	13.8751827572894	0.002330640589569	0.223701029856925	547.784	498.392	547.377392428	218	0	0.311914355619165	-0.468571312827715	0.468571312827715	0.311914355619165	1	1.7	2.375	16.5253129628021	9.32951582957107	2.69697736800881	-2.70458718959356	2.75458607136822	-2.64968966278287	6.02754523258403	-0.186925661534183	1.45953717116442	1279.12797432304	28.8801044096945	25.9193923300905	25.9193923300905	18.7594921256419	15.646696962115	15.646696962115	15.5858952766537	15.5858952766537	13.9081145836947	13.9081145836947	11.4664565690392	11.4664565690392	-2.24	811569067.386712	27.9066430863496	8.87943111031591	3.39818416081722	239.964659815676	4.73686295380005	12.6546401495291	5.78324494636494	0	0	5.96930528795185	14.156174015935	0	0	10.1973636166021	60.1152850347375	97.2010746224054	17.1880498892865	12.5247880106743	14.3259373219437	17.9525051241372	0	14.7644632643934	56.6644825777909	99.8327333812425	7.10979754127753	29.8768693165015	0	0	0	0	0	0	33.6268110399878	14.3259373219437	56.6644825777909	99.8327333812425	29.8768693165015	0	6.19995488982045	0	74.08	5.41499046939678	9.58907436814364	0	39.3304181580653	23.6716241846456	56.9396775134774	0	25.3375422208759	10.7670545376118	64.7395441212703	4.73686295380005	7.36491771823827	0	27.4011643964669	7.92724443181247	1.7748543769768	2.39282843743147	0	15.9116371631408	16.7308917392678	1.5797950699987	0.764705882352941	40	0	6	5	0	5	0	1	1	6	0	6	2	4	0	4	6	7.12860000000001	155.67	5.52287874528034
CHEMBL2385517	COC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	12.2513851445928	-0.463968953836678	12.2513851445928	0.370159674981103	0.589966867297588	378.28	365.176	377.004405016	122	0	0.341018321456545	-0.465323167623844	0.465323167623844	0.341018321456545	0.958333333333333	1.45833333333333	1.95833333333333	35.496784790351	9.97908697408092	2.24532984453075	-2.07934621382313	2.44941594380313	-2.04218123056562	7.19972244770124	0.06030979198912	2.27356016286965	886.632271716269	17.2672202345721	12.6768262401167	15.0051807130813	11.5072390530475	7.03411888908747	8.60654441603365	5.05080466141784	6.97587506368505	3.56430711074903	5.13624764033303	2.44997956348861	3.78523572932248	-2.01	338668.258111816	16.8340886773546	6.85093965033573	3.13012170261386	153.137329511156	10.4705304309622	10.5645334683849	0	0	0	5.96930528795185	0	4.79453718407182	0	11.3367858779347	47.4673480543115	35.3923712572404	20.4858653128809	7.10979754127753	9.53140013787187	45.5090529230395	0	0	0	0	12.8434650184397	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	13.0791028292294	4.73686295380005	0	10.3579886757688	48.5309365476929	10.0452666274827	21.5675016687923	0	52.32	5.96930528795185	4.79453718407182	0	0	20.6098000958675	21.5675016687923	18.4465834192123	24.2654682738464	24.2654682738464	0	33.6724102114273	4.91185527245878	13.2959844806201	13.1327639553764	1.67673600851676	9.00021129027743	-0.463968953836678	14.6616509021304	0	0	1.34032260001235	0.055555555555556	24	2	3	0	0	0	2	1	3	4	1	6	3	0	0	0	3	5.7577	100.9629	5.55595520408192
CHEMBL2431344	COC(=O)c1cc(O)cc2oc(-c3ccc(OC)cc3)cc(=O)c12	12.4743701184177	-0.721854190048634	12.4743701184177	0.039323226076472	0.744788424921735	326.304	312.192	326.079038168	122	0	0.338385054883735	-0.507794584635323	0.507794584635323	0.338385054883735	1.08333333333333	1.79166666666667	2.41666666666667	16.5236779257092	10.0636989040332	2.17523602513334	-2.07576442354937	2.27992731542298	-2.09239234606491	6.03374992065915	0.060208853304108	2.23041569531978	969.205811537581	17.2672202345721	13.0299069321467	13.0299069321467	11.5284071031027	7.06826626268409	7.06826626268409	5.06145093986967	5.06145093986967	3.59528171732228	3.59528171732228	2.44322772670274	2.44322772670274	-3.28	292049.334963139	15.609425461218	6.07775889363103	2.69294579189341	136.414173435792	18.9974042394942	22.8422912270845	5.42879039190054	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	0	30.331835342308	17.6961856286202	25.1692707887169	23.791941423566	16.9385496440589	0	0	0	0	14.2195950825551	58.2513485469006	0	22.8227225771392	10.1656533457006	0	11.4990236665678	0	25.2954277653476	4.73686295380005	0	10.3579886757688	51.6762576003564	0	22.2929432666785	0	85.97	11.3980956798524	14.6956017629844	0	22.2822076810879	17.0732107438553	0	25.3088987466624	31.375265815124	0	4.73686295380005	9.1540138908534	15.4524135560633	0	24.3038981945738	9.85637806724567	0.330072166339754	0.071671598136246	10.7277975717631	0	0	2.75776884587813	0.111111111111111	24	1	6	0	0	0	2	1	3	6	1	6	3	0	0	0	3	2.9608	87.4763	5.31875876262441
CHEMBL3099294	COC(=O)c1cc2c(OCCN)cccc2[nH]1	11.3941174571681	-0.3972455015957	11.3941174571681	0.3972455015957	0.781361167202072	234.255	220.143	234.100442308	90	0	0.353993273418352	-0.491568334154457	0.491568334154457	0.353993273418352	1.47058823529412	2.29411764705882	3	16.5241194547952	10.2074570977205	2.11394098685001	-2.04296609689043	2.25985230286351	-2.10045515122365	5.96494938017483	0.059490594941343	2.41342077409181	533.53030483951	12.2507123766271	9.52570977971282	9.52570977971282	8.25755015527363	5.28891135626425	5.28891135626425	3.52911563517753	3.52911563517753	2.40485772094449	2.40485772094449	1.64206946306674	1.64206946306674	-2.01	11121.9404366335	11.4746681458588	4.88186266608846	2.23616141359113	98.5104997859031	20.1913719057095	18.0503217926453	0	0	0	5.96930528795185	0	4.79453718407182	0	0	6.06636706846161	18.1991012053848	17.4476813379936	7.10979754127753	14.2682630916719	16.8722302200329	0	4.98397852094721	5.73366747716219	0	20.261435911703	29.9593962686949	0	5.74951183328391	10.4705304309622	0	5.74951183328391	0	31.2147197206021	4.73686295380005	0	10.4884651789203	24.2654682738464	0	10.9029249320811	0	77.34	5.96930528795185	4.79453718407182	0	0	24.5950781985579	10.9029249320811	7.10979754127753	6.06636706846161	18.1991012053848	9.72084147474726	10.4705304309622	10.153850702318	0	14.3714121945074	0.848472222222222	6.6303348013652	0.310488814352902	7.28048752834467	0	0.891389046359285	1.34689802386366	0.25	17	3	5	0	0	0	1	1	2	4	2	5	4	0	0	0	2	1.292	64.1876	5.22914798835786
CHEMBL3099297	COC(=O)c1cc2c(OC[C@@H](N)CC(C)C)ccc(OC)c2n1C	11.9575143013919	-0.40443312175906	11.9575143013919	0.036165359662384	0.788036987170296	334.416	308.208	334.189257312	132	0	0.354198825774795	-0.494544592223054	0.494544592223054	0.354198825774795	1.25	1.91666666666667	2.5	16.5245942505499	10.0557962188374	2.19562648242495	-2.15950893418564	2.35178609671768	-2.28861684979614	5.99702155888457	0.059020788523671	2.39041666582039	721.367326800773	17.853006672199	14.9585219348663	14.9585219348663	11.3834478129599	8.01690810226694	8.01690810226694	6.30905054751063	6.30905054751063	3.95938772008483	3.95938772008483	2.87032690426798	2.87032690426798	-2.21	213993.921185741	18.1333297245719	7.57291782774689	3.64375748325701	142.023669188385	24.5113559863537	23.7998336259292	0	0	0	5.96930528795185	0	4.79453718407182	0	0	13.8474743993812	30.5378288744722	18.4757370262899	19.7362958001713	19.005126045472	16.8722302200329	0	4.56709964779136	18.6992455060008	26.3101368514552	20.826477047068	23.8930292002333	0	11.4990236665678	15.2073933847623	0	11.4990236665678	0	37.4047228119591	11.7845349364772	5.91790604616139	30.7567612012275	18.1991012053848	0	10.9029249320811	0	75.71	5.96930528795185	4.79453718407182	0	6.04184082914796	29.7177396720906	17.3237465550071	7.10979754127753	24.7909362402077	12.1327341369232	13.8474743993812	19.9442563385623	17.923661527449	0	11.9575143013919	0.79999716553288	7.32175686401742	1.45610369807294	5.3844742850844	0.890374860011855	4.67917976230386	4.75360420280244	0.5	24	2	6	0	0	0	1	1	2	6	1	6	7	0	0	0	2	2.7257	93.7359000000001	5.10790539730952
CHEMBL3099298	COC(=O)c1cc2c(OC[C@@H](N)CCSC)ccc(OC)c2n1C	11.9521578749254	-0.404282371835583	11.9521578749254	0.029267211514236	0.735576410006653	352.456	328.264	352.145678248	132	0	0.354198825774795	-0.494544592223054	0.494544592223054	0.354198825774795	1.33333333333333	2.04166666666667	2.66666666666667	32.1663638168508	10.178954899651	2.19416533234176	-2.14190900091017	2.35145517482576	-2.27967504624777	7.98096976414577	0.059021165073086	2.35535106047638	714.168721220178	17.6898699653825	14.496526737327	15.3130233182548	11.5276057653033	7.6508826984825	9.04472954859985	5.46097585141932	6.44657441107281	3.87799985646747	4.52195040732684	2.54934584082316	3.0877975313733	-1.86	260450.931600223	18.4782514759283	8.30103357704257	3.78685499386247	145.781837099354	24.5113559863537	23.7998336259292	0	0	0	5.96930528795185	0	4.79453718407182	11.7618849493911	0	0	36.628545618569	18.4757370262899	19.7362958001713	19.005126045472	28.634115169424	0	4.56709964779136	12.7813394598394	12.462662452074	32.8350998373262	23.8930292002333	0	11.4990236665678	15.2073933847623	0	11.4990236665678	11.7618849493911	49.4133456022173	11.7845349364772	0	16.9092868018463	18.1991012053848	0	10.9029249320811	0	75.71	5.96930528795185	4.79453718407182	0	6.04184082914796	23.7998336259292	23.0766001617539	7.10979754127753	36.5528211895988	12.1327341369232	6.2557691835114	19.9442563385623	17.906148908312	1.76329641236138	11.9521578749254	0.800293078651214	7.29398532497378	1.94131175789365	5.38948213235912	2.94599538930753	0.421072058453011	4.75292372942965	0.470588235294118	24	2	6	0	0	0	1	1	2	7	1	7	8	0	0	0	2	2.4327	97.2799	5.15490195998574
CHEMBL3099286	COC(=O)c1cc2c(OC[C@@H](N)Cc3c[nH]c4ccccc34)ccc(Cl)c2n1C	12.0274914734826	-0.428931527008797	12.0274914734826	0.190996367682876	0.468793513785688	411.889	389.713	411.134969244	150	0	0.354197718234854	-0.491254254895765	0.491254254895765	0.354197718234854	1.24137931034483	2.03448275862069	2.82758620689655	35.4956920301703	10.0631103275592	2.18869867450897	-2.13982620138388	2.33824880530511	-2.29663547421875	6.35193679253463	0.059022490874354	1.54632189861387	1194.92461350915	20.543241116511	16.2376391941701	16.9935681401886	13.9904023006419	9.28882300320517	9.6667874762144	7.02268562195784	7.42988574869845	5.11012358176786	5.41511828316276	3.66228186746626	3.95384911619556	-2.96	5492930.38415842	19.3604926803725	7.81193688589157	3.5675512780653	172.701540886987	24.7584715535009	18.0503217926453	0	0	0	5.96930528795185	0	4.79453718407182	0	0	29.8000410956173	36.2497413884695	35.5755055299841	17.6491315726351	14.2682630916719	39.3760950423465	0	9.55107816873857	12.7813394598394	12.462662452074	13.7166795057905	64.9414258511311	0	5.74951183328391	10.4705304309622	0	5.74951183328391	11.6009398902325	35.2789037916288	18.2053565594033	0	16.0519166706173	48.6614130508444	5.02263331374133	21.8058498641621	0	82.27	5.96930528795185	4.79453718407182	0	6.04184082914796	29.4937767293126	21.9830771413943	12.4960217557423	29.8138728358534	24.3959447769979	11.0503455894088	26.8083332749948	12.581702072879	6.35185428427025	15.292734199538	2.4540748910594	9.71204199888864	0.200262670732028	13.2245567587942	2.67440306971256	0.332034832451499	3.12077966611881	0.227272727272727	29	3	6	0	0	0	2	2	4	5	2	7	6	0	0	0	4	4.0484	114.7416	5.49485002168009
CHEMBL3099300	COC(=O)c1cc2c(OC[C@@H](N)Cc3ccccc3)ccc(Br)c2n1C	11.976622404619	-0.386732416888025	11.976622404619	0.125105045876376	0.621900418147661	417.303	396.135	416.073554632	136	0	0.354197551986786	-0.491254724327444	0.491254724327444	0.354197551986786	1.23076923076923	1.96153846153846	2.65384615384615	79.9187312232821	10.078632469396	2.18392249285145	-2.14268377051497	2.33891372405425	-2.29693729343266	9.10392435694861	0.059021263484039	1.815877429121	921.701035709277	18.6814337969452	14.7376391941701	16.3236357332848	12.5072390530475	8.29480606734888	9.08780433690623	6.14878685720783	7.00312375638235	4.29381757248035	4.9337197000658	2.99615834072227	3.60788864929095	-2.31	908557.464428978	18.4801649771863	7.92972591291604	3.76047356317966	160.374997312997	19.7744930325536	18.0503217926453	0	0	0	5.96930528795185	0	4.79453718407182	0	0	30.331835342308	46.1133182179572	22.9484565421224	12.6264982588938	14.2682630916719	32.8021741179822	0	4.56709964779136	12.7813394598394	12.462662452074	13.7166795057905	64.2610355500707	0	5.74951183328391	10.4705304309622	0	5.74951183328391	15.9299438979493	30.2949252706816	18.2053565594033	0	16.0519166706173	53.0036560635253	0	10.9029249320811	0	66.48	0	4.79453718407182	0	12.0111461170998	18.0503217926453	21.7964660708395	12.6732490329745	10.633466716253	37.3795073249852	28.0626780348726	15.2073933847623	13.508087954483	3.53732941475543	11.976622404619	0.841838991769547	8.73696820013334	0.30536456387959	15.5282012956818	0.738800785937781	0.383014377047116	3.19377201169341	0.25	26	2	5	0	0	0	2	1	3	5	1	6	6	0	0	0	3	3.6762	105.5749	5.22184874961636
CHEMBL3099284	COC(=O)c1cc2c(OC[C@@H](N)Cc3ccccc3)ccc(Cl)c2n1C	11.9488446268412	-0.424541058863334	11.9488446268412	0.146372406987487	0.671613750283329	372.852	351.684	372.124070212	136	0	0.354197718234854	-0.491254266508716	0.491254266508716	0.354197718234854	1.23076923076923	1.96153846153846	2.65384615384615	35.4956918710464	10.0786043072769	2.18550917629827	-2.14214001537936	2.33686854752232	-2.29692515318576	6.35188851383777	0.059023004666127	1.815877429121	921.701035709277	18.6814337969452	14.7376391941701	15.4935681401886	12.5072390530475	8.29480606734888	8.67277054035811	6.14878685720783	6.55598698394844	4.29381757248035	4.59881227387525	2.99615834072227	3.28772558945157	-2.5	908557.464428978	18.2958477508651	7.80681178457497	3.68753188450158	156.810715934237	19.7744930325536	18.0503217926453	0	0	0	5.96930528795185	0	4.79453718407182	0	0	41.9327752325406	30.1833743200078	18.4757370262899	17.6491315726351	14.2682630916719	28.4731701102654	0	4.56709964779136	12.7813394598394	12.462662452074	13.7166795057905	64.8109493479797	0	5.74951183328391	10.4705304309622	0	5.74951183328391	11.6009398902325	30.2949252706816	18.2053565594033	0	16.0519166706173	48.5309365476929	5.02263331374133	10.9029249320811	0	66.48	5.96930528795185	4.79453718407182	0	6.04184082914796	23.0729551063866	22.8871980467041	7.10979754127753	29.8138728358534	30.331835342308	0	26.8083332749948	12.4767958988254	6.31233362013462	11.9488446268412	1.29712796100738	8.50087423579863	0.213111477459837	15.1667295405769	0.721996945059866	0.355236599269338	3.11806020613786	0.25	26	2	5	0	0	0	2	1	3	5	1	6	6	0	0	0	3	3.5671	102.8849	5.11918640771921
CHEMBL3099295	COC(=O)c1cc2c(OC[C@@H](N)Cc3ccccc3)ccc(OC)c2n1C	12.03944128217	-0.414368471309794	12.03944128217	0.145054248551273	0.649135992302155	368.433	344.241	368.173607248	142	0	0.354198825774795	-0.494544592223054	0.494544592223054	0.354198825774795	1.11111111111111	1.81481481481482	2.48148148148148	16.5245989087538	10.0783904595227	2.19541974744632	-2.14798585321781	2.3516120352532	-2.29695721140789	5.99709360492792	0.059020632241195	1.84802547724161	934.254645108565	19.3885405781318	15.7679230116248	15.7679230116248	13.0452438555083	8.71819626654006	8.71819626654006	6.36922414188318	6.36922414188318	4.52594938910735	4.52594938910735	3.17255499213191	3.17255499213191	-2.99	1557629.13563772	18.7907750279703	8.1380158914819	3.90353498844994	157.985937051259	24.5113559863537	23.7998336259292	0	0	0	5.96930528795185	0	4.79453718407182	0	0	30.331835342308	30.1833743200078	18.4757370262899	19.7362958001713	19.005126045472	16.8722302200329	0	4.56709964779136	12.7813394598394	12.462662452074	20.826477047068	59.7883160342384	0	11.4990236665678	15.2073933847623	0	11.4990236665678	0	37.4047228119591	18.2053565594033	0	16.0519166706173	48.5309365476929	0	10.9029249320811	0	75.71	5.96930528795185	4.79453718407182	0	6.04184082914796	23.7998336259292	17.3237465550071	12.6732490329745	24.7909362402077	42.4645694792313	0	19.9442563385623	18.0399004167969	0	12.03944128217	0.781630658436214	8.59402819401151	0.894568404621581	15.3207925289695	0.724541526678522	0.359895754598136	4.74520123371765	0.285714285714286	27	2	6	0	0	0	2	1	3	6	1	6	7	0	0	0	3	2.9223	104.4269	5.42021640338319
CHEMBL3099283	COC(=O)c1cc2c(OC[C@H](N)Cc3c[nH]c4ccccc34)ccc(Br)c2n1C	12.0552692512604	-0.391122885033489	12.0552692512604	0.169729006571765	0.427267047992889	456.34	434.164	455.084453664	150	0	0.354197551986786	-0.491254712714493	0.491254712714493	0.354197551986786	1.24137931034483	2.03448275862069	2.82758620689655	79.9187312708193	10.0631280637605	2.18719286054614	-2.140397612666	2.34025589432637	-2.29664765002874	9.10392587983187	0.059020749785755	1.54632189861387	1194.92461350915	20.543241116511	16.2376391941701	17.8236357332848	13.9904023006419	9.28882300320517	10.0818212727625	7.02268562195784	7.87702252113236	5.11012358176786	5.75002570935331	3.66228186746626	4.27401217603494	-2.77	5492930.38415842	19.5422768225251	7.92599159989103	3.63150922102132	176.265822265747	24.7584715535009	18.0503217926453	0	0	0	5.96930528795185	0	4.79453718407182	0	0	18.1991012053848	52.1796852864188	40.0482250458165	12.6264982588938	14.2682630916719	43.7050990500633	0	9.55107816873857	12.7813394598394	12.462662452074	13.7166795057905	64.3915120532222	0	5.74951183328391	10.4705304309622	0	5.74951183328391	15.9299438979493	35.2789037916288	18.2053565594033	0	16.0519166706173	53.1341325666768	0	21.8058498641621	0	82.27	5.96930528795185	4.79453718407182	0	6.04184082914796	24.4711434155713	20.8923451655297	18.0594732474393	10.633466716253	43.5763508965983	26.9802894873582	15.2073933847623	13.6079080290624	3.55239956205272	15.3299641378096	2.01512087345372	9.95758812371717	0.292515757151781	13.5690770054339	2.70245576274842	0.359812610229277	3.19649147167436	0.227272727272727	29	3	6	0	0	0	2	2	4	5	2	7	6	0	0	0	4	4.1575	117.4316	5.30980391997149
CHEMBL590761	COC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1	12.3908809770209	-0.400256546645019	12.3908809770209	0.205745884773662	0.462486882025145	326.348	308.204	326.115423676	124	0	0.337342150144877	-0.496738587885134	0.496738587885134	0.337342150144877	0.916666666666667	1.625	2.20833333333333	16.5235617723904	10.066447999092	2.10907875154347	-2.07447267324053	2.24495623250941	-2.00489105470693	6.08506733591603	0.060031932743282	2.19566121287279	759.826656906096	17.526733258566	13.737393875026	13.737393875026	11.5832486579691	7.21545027683271	7.21545027683271	4.87738821803254	4.87738821803254	3.43104324774451	3.43104324774451	2.11647674967053	2.11647674967053	-3.08	259395.916629478	17.2766386062124	7.9654152249135	4.01098907924021	140.017168982761	14.2105888614001	11.4990236665678	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	18.2087542437571	41.9713069408389	0	32.4562956072266	23.7996632295438	17.8285703411507	0	0	0	0	21.3293926238326	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	33.0819428581494	4.73686295380005	0	26.2794288432346	48.5405895860652	0	6.07602010683388	0	61.83	5.96930528795185	9.58907436814364	0	5.78324494636494	22.6259266499618	5.563451491697	27.4054127306665	48.5405895860652	0	4.73686295380005	9.4737259076001	14.9913175826863	0	23.7775428357799	0	1.65980410791242	0.450914340707743	11.795328969171	3.11780824829932	0	4.37395058210999	0.157894736842105	24	0	5	0	0	0	2	0	2	5	0	5	6	0	0	0	2	3.3865	90.692	5.31425826139774
CHEMBL1822216	COC(=O)c1ccc2c(c1)nc(-c1cc3ccccc3[nH]c1=O)n2-c1cc(C(C)(C)C)[nH]n1	13.0687018229519	-0.452462376288133	13.0687018229519	0.13861779687898	0.405266332019533	441.491	418.307	441.180089596	166	0	0.337423983074442	-0.465416576187015	0.465416576187015	0.337423983074442	1.06060606060606	1.84848484848485	2.57575757575758	16.5233199432233	9.92420349911802	2.2272204722936	-2.14247506482689	2.29986540229516	-2.11873735039947	5.94845381491162	0.060062572113414	1.81307164791856	1583.49691576416	23.3276981668872	18.7625380805981	18.7625380805981	15.757370058713	10.555952989691	10.555952989691	8.9551012261942	8.9551012261942	5.67138129106515	5.67138129106515	3.86108143299412	3.86108143299412	-4.2	40048998.5016145	20.688756692445	7.44140367615271	3.49157559473494	188.790852550938	9.72084147474726	0	11.642267275835	0	5.55926689505201	5.96930528795185	14.4603186401642	9.77851570501903	5.09868180830104	0	38.9703128044567	35.7180595567729	22.6919862503231	29.270101959904	9.53140013787187	27.9056316552654	0	24.7324203062878	0	26.1862020684686	7.10979754127753	76.2084871818238	0	17.205718767532	5.55926689505201	0	0	0	37.8115231355172	10.1518534231968	0	36.8231282696892	59.3918408002263	0	39.1420451348455	0	105.66	5.96930528795185	9.58907436814364	0	10.9742573644488	28.2858709768452	22.1135536445458	7.10979754127753	18.1991012053848	40.965302058561	35.9525537366212	9.72084147474726	6.68852842805938	0	32.8364583443606	8.51027238647729	3.3608275148456	0.590852191823063	16.4866417722039	0	6.27351037560724	1.33624231995625	0.2	33	2	8	0	0	0	2	3	5	6	2	8	3	0	0	0	5	4.3412	126.8179	5.64397414280688
CHEMBL1822215	COC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)n2-c1cc(C(C)(C)C)[nH]n1	11.9511858535885	-0.398813705234159	11.9511858535885	0.069321381547211	0.475409323301807	408.889	387.721	408.135303592	148	0	0.337423983074202	-0.465416576187015	0.465416576187015	0.337423983074202	1.10344827586207	1.82758620689655	2.44827586206897	35.4956918192647	9.92420470289871	2.21287175542268	-2.14249325667104	2.30744258890655	-2.10781934222323	6.30175106462921	0.060063435093919	1.96349185882962	1200.00355662683	20.7587840661348	16.6549039939538	17.4108329399723	13.7742068111186	9.20747774763032	9.58544222063955	7.86260695525147	8.29904273572346	4.77944363856487	5.03141995390436	3.15951443579423	3.28550259346397	-3.12	4497345.69314835	19.2074913482862	7.04390231347765	3.51409201185935	173.031284165094	4.73686295380005	5.82440449799993	5.81786277783503	0	0	5.96930528795185	9.66578145609239	9.77851570501903	5.09868180830104	0	32.3721514893044	42.4645694792313	27.7613703381452	23.706650468207	9.53140013787187	28.6036466134169	0	19.7484417853406	0	26.1862020684686	7.10979754127753	64.8109493479797	0	17.205718767532	0	0	0	11.6009398902325	32.82754461457	10.1518534231968	0	36.8231282696892	48.5309365476929	5.02263331374133	28.2391202027645	0	72.8	5.96930528795185	4.79453718407182	0	5.41499046939678	21.9271900210545	22.5919429819967	7.10979754127753	12.1327341369232	40.965302058561	30.9685752156739	21.3217813649798	6.8174797071415	6.06378965763923	16.7471557137547	8.31635242610546	3.81081673864322	1.04455177830494	14.8256649449903	0	6.37218321511341	1.36311692941827	0.227272727272727	29	1	6	0	0	0	2	2	4	5	1	7	3	0	0	0	4	5.1531	113.7012	5.53313237964589
CHEMBL3622539	COC(=O)c1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1	11.5412418628514	-0.366265347073428	11.5412418628514	0.14605648627703	0.558350426446515	294.306	280.194	294.089208928	110	0	0.33736421369903	-0.504259628041079	0.504259628041079	0.33736421369903	0.818181818181818	1.45454545454545	2.18181818181818	16.5233207401671	9.99467919260267	2.07507047398083	-2.06810064201713	2.31630099009528	-1.99860639377853	5.96142613038887	0.06006639135731	2.06074443849206	868.09019678014	15.6898699653825	11.9070761946343	11.9070761946343	10.579718698119	6.72781179156544	6.72781179156544	4.97178415408877	4.97178415408877	3.57008702578875	3.57008702578875	2.37312067824063	2.37312067824063	-3.01	120903.903876152	13.9496211903352	5.40722907419677	2.46376089102742	126.763580920032	14.9499177434815	0	11.4990236665678	0	0	5.96930528795185	0	4.79453718407182	0	0	24.2654682738464	52.2311867546316	0	12.6732490329745	19.7444549275533	16.7417537168814	0	0	0	0	7.10979754127753	60.1607551078515	0	22.6259266499618	0	0	11.4990236665678	0	23.2921576189108	4.73686295380005	0	10.3579886757688	54.5973036161545	0	21.8993514123236	0	66.76	0	15.0075919737532	0	17.4683289545197	5.563451491697	21.8993514123236	19.2425316782008	18.1991012053848	24.2654682738464	0	4.73686295380005	4.71220382238777	0	11.5412418628514	20.8681389218415	2.21563923111587	-0.666362463835893	15.8083806494999	0	0	1.35409130947287	0.055555555555556	22	2	4	0	0	0	3	0	3	4	2	4	2	0	0	0	3	3.7046	84.0531	4.84163750790475
CHEMBL4214272	COC(=O)c1ccc2nc(-c3cc4cc(OC)c(OC)cc4c4cc(OC)c(OC)cc34)[nH]c2c1	11.9944091289636	-0.405482734698588	11.9944091289636	0.405482734698588	0.262802790516356	472.497	448.305	472.163436488	178	0	0.337422611293859	-0.49284656526986	0.49284656526986	0.337422611293859	0.714285714285714	1.31428571428571	1.94285714285714	16.5254374690714	9.95384757842927	2.18292101059196	-2.15491051788158	2.43148227015589	-1.99734705009305	6.14907008935694	0.060061983801165	1.84263337560927	1605.020307301	24.689505486453	20.0155054918001	20.0155054918001	17.0025948557912	10.8379851368716	10.8379851368716	7.91414990545519	7.91414990545519	6.1177009486047	6.1177009486047	4.38321223068024	4.38321223068024	-4.46	126539773.541769	22.3380546039955	8.71642287225757	3.63208972845336	200.881200256685	28.6682932899474	5.82440449799993	22.9980473331356	0	0	5.96930528795185	0	9.77851570501903	0	0	0	70.0758334055521	5.563451491697	52.1458406333172	28.4788519530721	38.5476035810435	0	9.96795704189442	0	0	35.5489877063877	54.0943880393899	0	34.3859033228325	18.9474518152002	0	22.9980473331356	0	51.4862500362339	4.73686295380005	0	10.3579886757688	48.5309365476929	0	43.9661542827886	0	91.9	5.96930528795185	4.79453718407182	0	0	34.3859033228325	38.1417497847887	7.10979754127753	46.638291370495	30.331835342308	4.98397852094721	28.6682932899474	27.1188751156107	0	20.1577164796817	3.75087395288694	2.76011181153133	2.70809203796064	15.0451091556151	0	0	7.79255478004691	0.185185185185185	35	1	8	0	0	0	4	1	5	7	1	8	6	0	0	0	5	5.35730000000001	134.0892	4.77728352885242
CHEMBL3578239	COC(=O)c1cccc(Nc2n[nH]c3c2Cc2cc(OC)ccc2-3)c1	11.6808051365863	-0.365364017804078	11.6808051365863	0.365364017804078	0.558129874138818	335.363	318.227	335.126991404	126	0	0.337419923584826	-0.496756991199894	0.496756991199894	0.337419923584826	1.2	2.08	2.88	16.5234140528685	10.1020031215833	2.24648649604519	-2.06659003379539	2.40256487715465	-2.01936284111058	5.90488923447685	0.060053668012736	1.63169389725192	962.298213251808	17.3885405781318	13.9205171324055	13.9205171324055	12.1902031456512	7.89259047006853	7.89259047006853	5.82300741341628	5.82300741341628	4.3625158560503	4.3625158560503	3.11960065464794	3.11960065464794	-3.28	956274.834092845	15.2595733182518	5.97582990397805	2.61246593795262	144.335265548713	14.7905145116064	5.74951183328391	5.81786277783503	0	0	5.96930528795185	5.09868180830104	4.79453718407182	5.09868180830104	0	6.06636706846161	41.9616539024667	23.2351108810036	25.4769745691005	14.2682630916719	17.4745543404704	0	10.1973636166021	0	6.42082162292601	19.5363836865614	59.1549239543223	0	17.0068913198294	10.0536515578064	11.5052490525186	5.74951183328391	0	30.386263987109	11.1576845767261	0	21.4848916591628	42.4645694792313	0	11.2573794865455	0	76.24	0	4.79453718407182	0	5.96930528795185	5.563451491697	40.496413486971	12.6732490329745	25.3088987466624	24.2654682738464	15.5141522206084	9.4737259076001	10.065950190468	0	11.6808051365863	10.7751471560847	5.73931755822674	1.23587049886736	13.1926943314822	0.775190854119426	0	3.03502427416531	0.157894736842105	25	2	6	1	0	1	2	1	3	5	2	6	4	0	0	0	4	3.5197	94.4459	8.57839607313017
CHEMBL4165133	COC(=O)c1nnn(CC(=O)Nc2c(C(C)C)ccc3c2CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)OC)c1C(=O)OC	13.4189089279728	-0.860633502136531	13.4189089279728	0.108015953740403	0.399887339445431	554.644000000001	516.34	554.274049556	216	0	0.360709138075704	-0.468587118458705	0.468587118458705	0.360709138075704	1.05	1.75	2.375	16.5338258968316	9.49334473606372	2.55598086091658	-2.5391146409754	2.58369228513742	-2.52407767271808	6.00774994156185	-0.160874930738454	1.71901497923179	1350.08757462396	29.4050484360768	24.2514205836247	24.2514205836247	18.9211237209601	13.5709266470555	13.5709266470555	11.4575790905953	11.4575790905953	8.89795024231856	8.89795024231856	6.96108151399126	6.96108151399126	-3.76	573086410.896391	29.2281946587611	11.0162313451461	4.75047091018715	233.472540699447	19.5273774654065	6.54475640591258	5.69392799484846	11.6011077242	0	17.9079158638556	9.58907436814364	14.2708773032888	0	5.09868180830104	44.538152454576	66.5481807282052	5.68738627468356	26.7443830932294	33.3887375976874	29.5024818678906	0	14.9938698391011	11.3328965155582	77.6767098348633	26.6461812278389	40.2109446017111	0	0	5.31678860400633	5.68738627468356	0	0	60.1383580561407	42.1802317277792	11.3328965155582	96.9634261695595	12.1327341369232	0	0	0	138.71	23.260780774652	19.1781487362873	0	41.1527202452809	6.42082162292601	66.9624252591788	7.10979754127753	0	6.92373719969062	53.2696641977574	9.4737259076001	15.7585164549913	0	50.8613787814933	10.6726738305332	2.51618139737737	-2.08531724370871	4.21473581738327	4.10742594684067	8.01369625360107	3.77404209482185	0.586206896551724	40	1	11	2	0	2	1	1	2	10	1	11	7	1	0	1	4	3.7967	144.9987	4.30980391997149
CHEMBL2377066	COC(=O)c1sc2nc(N3CCCCC3)sc2c1C	11.6430866631164	-0.257201383639875	11.6430866631164	0.257201383639875	0.796164572813568	296.417	280.289	296.065319752	102	0	0.347928878345367	-0.464820351321043	0.464820351321043	0.347928878345367	1.26315789473684	2	2.63157894736842	32.1361838604781	10.1438569365475	2.21408602809396	-2.25260512798832	2.38533855651854	-2.28575960073817	7.29658398608577	0.060545437612221	1.95915443110985	611.457805926777	13.4054129150063	11.0629542587881	12.6959474206436	9.20270860040723	6.43626908713907	8.06926224899452	4.72619253965812	6.7027841137868	3.46207772278318	5.99274404142709	2.385769017608	4.77051886188784	-1.14	39641.7434566869	12.871765135404	5.0917993669345	2.22996714543339	119.562048934399	9.63677268465053	9.70754361332187	5.13155847983933	0	0	5.96930528795185	0	9.77851570501903	0	11.3367858779347	11.3367858779347	31.7496535601656	13.0895128118252	11.8097174577466	9.53140013787187	43.3047518597503	0	4.98397852094721	0	26.1862020684686	25.0992200839532	10.4405986853983	0	0	4.89990973085048	5.13155847983933	0	22.6735717558695	31.1525941620017	4.73686295380005	6.92373719969062	34.4976007382481	0	0	9.53031633608967	0	42.43	0	4.79453718407182	0	5.96930528795185	4.8771471937013	33.3148391194511	37.7090482879903	11.3367858779347	6.92373719969062	9.88388825179769	4.73686295380005	5.93104509782946	3.13610685941043	20.3355569274567	1.09765353363568	1.00704577664399	-0.257201383639875	0	3.82043855830517	4.17719419249181	1.41882710453327	0.538461538461538	19	0	4	0	1	1	0	2	2	6	0	6	2	0	1	1	3	3.44312	79.6375	4.03151705144606
CHEMBL2377063	COC(=O)c1sc2nc(SC)sc2c1C	11.4161622102545	-0.269998582766439	11.4161622102545	0.269998582766439	0.613172728501978	259.377	250.305	258.979541528	80	0	0.347928868941497	-0.464820351345966	0.464820351345966	0.347928868941497	1.46666666666667	2.2	2.73333333333333	32.1946000226056	10.2741536618689	2.18325330152835	-1.94868872304464	2.37176335125387	-1.98810954392937	8.00024793279317	0.060546260438726	2.5694177634884	514.625880550328	10.9996355210705	8.48845504781927	10.9379447906025	7.16823375779658	4.19257919305121	7.05031722629825	2.86594168717678	5.917448218436	2.00178168480616	5.45682329953797	1.24469054330705	4.13832333945728	-0.59	3797.18365844555	10.9122990456402	4.11233634224538	1.7695555227151	99.471387985504	4.73686295380005	9.70754361332187	4.33965568067355	0	0	5.96930528795185	0	9.77851570501903	0	22.6735717558695	11.7618849493911	18.742957874899	0	11.8097174577466	9.53140013787187	49.9350783293021	0	4.98397852094721	0	11.2633928803642	13.3655667247889	10.4405986853983	0	0	0	0	0	34.4354567052606	24.318850533688	4.73686295380005	6.92373719969062	15.2351358694701	4.33965568067355	0	9.53031633608967	0	39.19	0	4.79453718407182	0	5.96930528795185	4.8771471937013	19.4334235084602	18.4465834192123	23.0986708273258	13.179506383202	4.98397852094721	4.73686295380005	6.85509164777022	4.65709747942387	17.4360639487276	0	0.985787037037037	-0.269998582766439	0	1.99894006676745	1.93787037037037	1.39914803266986	0.333333333333333	15	0	3	0	0	0	0	2	2	6	0	6	2	0	0	0	2	3.17472	65.3545	4.04575749056068
CHEMBL1669125	COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	11.8307344542883	-0.769376938772907	11.8307344542883	0.031722765495087	0.404002289676369	492.785	436.337	492.417860272	204	0	0.065119282120049	-0.392795401275324	0.392795401275324	0.065119282120049	0.828571428571429	1.45714285714286	2.08571428571429	16.4868479287617	9.34777115239441	2.70763975356567	-2.7018554838557	2.75334801968825	-2.66172167183076	5.19495406046705	-0.246312341454782	1.60215096438759	788.85263566478	26.2422762081898	24.285058503967	24.285058503967	15.9617617242751	14.5987780270561	14.5987780270561	15.5089839545434	15.5089839545434	13.1803600841928	13.1803600841928	10.6039523580123	10.6039523580123	-0.16	27896768.6204093	27.8635597530941	8.68061787740411	4.06736102174362	215.160436331706	20.0564451383222	0	0	0	0	0	0	0	0	0	34.6186859984531	130.311013890565	7.10979754127753	23.410034397464	20.0564451383222	0	0	0	45.3315860622327	143.008148224249	7.10979754127753	0	0	0	0	0	0	0	45.8394141232636	4.73686295380005	45.3315860622327	119.598113826785	0	0	0	0	69.92	5.60105081098369	15.3195821845221	0	51.3047575563902	11.8358120923228	51.3665729834081	12.841643245852	7.10979754127753	6.92373719969062	48.4661603978344	4.73686295380005	5.60594478126385	0	0	34.5013586647977	-0.672105804221709	1.24463406136101	0	9.25079793438525	18.3060630906748	1.7633072717391	1	35	3	4	4	0	4	0	0	0	4	3	4	6	4	0	4	4	6.34950000000001	141.9574	4.40340290437354
CHEMBL4453676	COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4)C(C)(C)[C@@H]3CC[C@]12C	13.0895437002455	-0.805347867531557	13.0895437002455	0.023276664797418	0.295860402569213	596.893	536.413	596.44407502	242	0	0.33791410419296	-0.458202706452493	0.458202706452493	0.33791410419296	0.906976744186046	1.55813953488372	2.2093023255814	16.5449018028367	9.34756364952508	2.71106139933694	-2.70250147700166	2.75528504647845	-2.6638841942282	5.88982799920746	-0.246207315277754	1.36111434677443	1158.12782926487	31.6396174336883	28.5410928353429	28.5410928353429	19.9280882194639	17.1452132906913	17.1452132906913	17.2531621332467	17.2531621332467	14.398909237367	14.398909237367	11.5727697719419	11.5727697719419	-1.43	1808742676.48997	32.948221940804	11.1234181585571	5.31415666888838	261.063306229521	19.6867806972815	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	52.8177872038379	137.028757558091	12.5247880106743	22.8695195014127	24.4813178813533	5.96930528795185	0	0	45.3315860622327	143.008148224249	7.10979754127753	35.895286834005	0	0	0	0	0	0	46.7021920163748	9.4737259076001	45.3315860622327	129.956102502554	30.331835342308	0	0	0	75.99	11.705017198732	15.0075919737532	0	51.1700964565937	17.3992635840198	64.2082162292601	0	7.10979754127753	37.2555725419987	48.4661603978344	9.4737259076001	11.8820803506891	0	13.0895437002455	23.9874918964216	-0.398677770798683	0.797403970858874	9.36860168437267	8.97683241969543	18.3699975389726	1.76005954287631	0.81578947368421	43	2	5	4	0	4	1	0	1	5	2	5	8	4	0	4	5	8.21420000000001	171.5961	4.51712641639125
CHEMBL18498	COC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1	13.2514403791151	-3.34580783364897	13.2514403791151	0.16161474091218	0.767351711319133	376.405	359.269	376.078072864	136	0	0.341563532846185	-0.425198649364217	0.425198649364217	0.341563532846185	1	1.53846153846154	2.03846153846154	32.2277463364464	9.91477106469198	2.45187672871287	-2.24608712292023	2.43976027746997	-2.29082659611439	7.90304364283991	-0.177538854676148	2.22442705181018	991.229929984129	19.1125196961929	14.4462563693094	15.2627529502371	12.1538323174501	7.75216728701717	9.64357882507542	6.09278541223933	8.10852098698218	4.28926588626924	5.41773611349593	2.90587188950945	3.53634240219554	-2.51	575829.135689056	18.2861491063888	6.33529340230241	3.15337148786964	150.527204284394	9.4737259076001	5.8172208410459	9.8372531364175	5.7871111525706	0	5.96930528795185	0	17.6027492160756	0	0	24.2654682738464	35.3923712572404	25.8624084545488	10.468588005587	27.0764751236757	26.9527674845079	0	0	0	17.606331827779	13.3655667247889	65.4750603721328	0	0	0	4.39041504767482	0	0	33.5397801496403	24.1055162280894	5.8172208410459	18.0506401830846	53.4264200232107	0	11.1462090601385	0	69.67	27.4108904179858	17.6027492160756	0	10.468588005587	16.7000075134633	6.2557691835114	43.5079999520472	19.0564713366138	0	0	9.4737259076001	47.4153367577957	0	12.6559853842312	0	1.76796701782565	-2.35614918218205	11.5713182015996	1.11775359481308	1.59844431059461	-1.93732275134444	0.210526315789474	26	0	5	0	1	1	2	0	2	5	0	7	4	0	0	0	3	3.0594	94.2718	4.4386600585411
CHEMBL2403540	COC1(C)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1	12.5031929222306	-3.29937283977079	12.5031929222306	0.21062300537499	0.786195301469337	358.415	340.271	358.087494676	130	0	0.341563505226064	-0.425198649437508	0.425198649437508	0.341563505226064	0.96	1.56	2.08	32.2277462178169	9.91531526011315	2.45122693521411	-2.24606619354175	2.43882561608406	-2.29082638415954	7.90304295289405	-0.177537507292238	2.22740585726955	943.068790092278	18.2422762081898	14.1456421654898	14.9621387464175	11.7599854673327	7.6525014479896	9.54391298604785	5.95191779119297	7.96765336593582	4.21883328415505	5.34730351138175	2.89413612905294	3.52460664173902	-2.44	406466.500118008	17.3852076945114	6.12944181401836	3.10284899197783	146.361668881468	9.4737259076001	0	9.8372531364175	5.7871111525706	0	5.96930528795185	0	13.2123341684008	0	0	42.4645694792313	23.2596371203172	25.8624084545488	10.468588005587	22.6860600760009	26.9527674845079	0	0	0	17.606331827779	13.3655667247889	65.7242065995485	0	0	0	0	0	0	33.5397801496403	24.1055162280894	0	18.0506401830846	59.4927870916723	0	11.1462090601385	0	69.67	21.5936695769399	13.2123341684008	0	4.89548347551778	16.7096605518355	11.8192206752084	19.2425316782008	19.0564713366138	30.331835342308	0	9.4737259076001	34.2849580697114	0	12.7138159276056	0	2.37520766408415	-1.71552114827412	15.5249573474298	1.15094173857815	1.66731005133535	-1.83500298380371	0.210526315789474	25	0	5	0	1	1	2	0	2	5	0	6	4	0	0	0	3	2.9203	94.3138	4.56130289401667
CHEMBL2403603	COC1(C)OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1	12.5967731691442	-3.32720205787779	12.5967731691442	0.1856530122337	0.743707446915672	392.86	375.724	392.048522324	136	0	0.341618371151958	-0.425198006065908	0.425198006065908	0.341618371151958	1.07692307692308	1.69230769230769	2.23076923076923	35.4956923040428	9.91434800290267	2.45628757950664	-2.24637198621691	2.45271416672688	-2.29082750859972	7.90304593711248	-0.177538221075511	2.26807300491935	1008.47992998413	19.1125196961929	14.4462563693094	16.0186818962556	12.1706690698557	7.75815035116088	10.0275263622284	6.06573866546414	8.48867436694759	4.29956407685205	5.75762252511879	2.93570805123241	3.79640305775101	-2.15	583246.659640995	18.6354419747913	6.53739859383451	3.15725962661074	156.66493510835	9.4737259076001	0	9.8372531364175	5.7871111525706	0	5.96930528795185	0	13.2123341684008	0	0	41.9327752325406	23.7625526970818	36.4484932599872	10.468588005587	22.6860600760009	38.5537073747404	0	0	0	17.606331827779	13.3655667247889	64.6804728448282	0	0	0	0	0	11.6009398902325	33.5397801496403	24.1055162280894	0	18.0506401830846	53.4264200232107	5.02263331374133	11.1462090601385	0	69.67	21.5936695769399	13.2123341684008	0	4.89548347551778	27.2957453572738	6.2557691835114	19.2425316782008	43.3219396104603	0	0	21.0746657978326	34.3325205945683	6.28166809662511	12.7824261813779	0.407462207105065	1.93968297272613	-1.85860756802721	13.1779942689886	1.1368278726461	1.63348541036785	-1.88901559193339	0.210526315789474	26	0	5	0	1	1	2	0	2	5	0	7	4	0	0	0	3	3.5737	99.3238	5.09292055963511
CHEMBL222732	COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)c(C)c4)n3)c2)CCOCC1	14.6095464400182	-0.565657187315147	14.6095464400182	0.211967907533384	0.298100819040605	486.587	455.339	486.231871072	186	0	0.132082079270386	-0.48711009678029	0.48711009678029	0.132082079270386	0.944444444444444	1.72222222222222	2.44444444444444	19.1421527405878	9.85719166380968	2.34867536035646	-2.36106375920559	2.373549452466	-2.35249758434417	5.62582290050749	-0.094971924970696	1.44689806992987	1343.81866012821	25.1227450968137	20.960873671609	20.960873671609	17.4702954568129	12.2611033372406	12.2611033372406	9.34237641539088	9.34237641539088	7.03990857788515	7.03990857788515	4.74752749229517	4.74752749229517	-3.48	214034030.939984	24.2248678633682	10.2499809411455	4.92046604093725	210.994738162137	14.2105888614001	23.8675426336912	0	0	0	0	0	9.07221798282	5.09868180830104	0	36.3982024107697	60.8696642167803	44.795023276314	16.9823650805157	18.601003909075	0	0	9.78048474344623	0	38.8970504207299	20.3235614703034	100.997908132525	0	22.6942775945129	4.73686295380005	4.39041504767482	5.74951183328391	0	30.1040462137496	21.6816586830967	19.6646952404271	35.2259257157915	72.7964048215393	0	16.944765761229	0	45.51	5.60105081098369	4.39041504767482	0	12.4241028055588	31.8049190081618	28.2021452477745	23.2596371203172	7.10979754127753	35.0136382774532	44.1793097416893	19.3092706697012	33.9808956263839	0	0	4.86389714469733	6.40880979742772	0.102740409534657	23.3053624898831	1.34762253281338	5.57272036657385	1.66795163268603	0.3	36	0	5	0	1	1	3	1	4	5	0	6	7	0	1	1	5	6.52634000000001	137.946	4.25963731050576
CHEMBL374427	COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1	14.6039225441746	-3.81605716006606	14.6039225441746	0.012491949206668	0.353408560471376	537.613	509.389	537.173370216	198	0	0.237547725899639	-0.487110096780302	0.487110096780302	0.237547725899639	1.02631578947368	1.73684210526316	2.39473684210526	32.2331175497163	9.8571916661877	2.34884973847379	-2.36106364439635	2.37350306797656	-2.35249760395335	7.88761460816741	-0.0949723880203	1.44441649471842	1516.09671677562	26.7525016088107	20.8403190813798	21.6568156623075	18.2709367196952	12.1175964095347	13.6639158874563	9.11272497304283	10.6741480305104	6.7146703871247	7.64390162053627	4.66720422942724	5.18264405540109	-3.57	461890469.408459	26.0536759367766	10.659887991495	5.48413316261594	220.365520522772	14.2105888614001	23.8675426336912	0	10.0232911534076	0	0	0	22.6289887047569	5.09868180830104	0	30.331835342308	48.0280209709283	44.795023276314	21.8778485560335	27.0188008934039	10.0232911534076	0	9.78048474344623	5.13897373760794	29.9450594968664	20.3235614703034	95.9373722175923	0	22.6942775945129	9.87583669140799	4.39041504767482	5.74951183328391	0	38.5218431980785	31.7049498365043	5.8172208410459	24.0990227323975	83.7582553655187	0	16.944765761229	0	105.67	21.4415628054372	12.8082120320038	0	11.5023654400307	48.7496847693908	11.2573794865455	24.2654682738464	29.9907016818076	36.3982024107697	0	24.4482444073091	56.9624277221018	0	0.012491949206668	9.94805801407437	3.04806129057541	-0.039722373526971	22.3312658905111	1.2529406800838	1.17157375514206	-2.18709692816828	0.25	38	2	8	0	1	1	3	1	4	7	1	10	8	0	1	1	5	4.5569	139.8452	4.33818731446274
CHEMBL3235620	COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O	12.4951496378971	-0.8250765124336	12.4951496378971	0.101271476530349	0.500748043514527	390.564	352.26	390.277009696	158	0	0.203680305227158	-0.494320881752895	0.494320881752895	0.203680305227158	0.964285714285714	1.53571428571429	2.07142857142857	16.5176151200228	9.76978310783365	2.41631339478887	-2.33201761483691	2.34963170512114	-2.39744479323549	5.965641651471	-0.127785330408441	2.63635496476354	647.516299415086	21.2672202345721	18.671593987962	18.671593987962	13.2216517704114	10.214560458243	10.214560458243	8.05872160638461	8.05872160638461	5.46280795789893	5.46280795789893	3.54862473636553	3.54862473636553	-1.81	842987.540532327	24.2281825124093	11.9031353111647	6.97382359460915	170.551522687939	14.5802533024408	6.1039663877483	5.75916487165618	11.5424098180211	0	0	4.79453718407182	0	0	0	41.8711111104001	59.7990569133925	11.8358120923228	14.2195950825551	19.3747904865126	5.78324494636494	0	0	11.8358120923228	72.8267605008315	14.2195950825551	46.4657036540218	0	0	0	0	0	0	31.213333811509	14.2682630916719	11.8358120923228	66.7227941130832	46.4657036540218	0	0	0	55.76	6.1039663877483	9.90106457891253	0	29.1373867820001	6.42082162292601	25.683286491704	30.9389086727629	0	6.92373719969062	45.9230091192641	9.4737259076001	10.409898266804	0	12.4951496378971	10.643032612872	4.07236659458453	-0.205420887400505	0	10.7695946111509	10.4160209216837	2.89935824240818	0.625	28	1	4	1	0	1	0	0	0	4	1	4	10	0	0	0	1	5.49600000000001	114.7418	4.86966623150499
CHEMBL2041091	COC1=C2CC[C@H]3[C@@H]4CC/C(=C\c5ccccn5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O	12.4363934091379	0.149755175505311	12.4363934091379	0.149755175505311	0.623214652667676	391.555	358.291	391.251129296	154	0	0.196845154352459	-0.49305532846932	0.49305532846932	0.196845154352459	1.03448275862069	1.86206896551724	2.62068965517241	16.4729945190199	9.46835624256887	2.58054312147362	-2.5726111843802	2.66631539427763	-2.49883541924471	5.95089425503566	-0.121638751666083	1.47694108976233	885.229219315532	20.2254038713152	18.0393665794371	18.0393665794371	13.9703288983778	11.4008564324236	11.4008564324236	10.186957062226	10.186957062226	9.13314891271832	9.13314891271832	7.62752322788536	7.62752322788536	-1.9	6073729.18895579	19.086641990881	6.8206374620978	2.76082053467521	174.187372153838	4.73686295380005	0	11.5424098180211	0	0	0	9.77851570501903	0	0	0	25.4869459979121	97.3113092115862	12.6176651945391	12.803725536126	9.53140013787187	11.8592650531988	0	4.98397852094721	28.5836990772777	65.2140473827893	7.10979754127753	46.9952467036411	0	0	0	0	0	0	17.8770210085897	9.53140013787187	28.5836990772777	70.9079753776378	41.3013187087926	0	6.07602010683388	0	39.19	0	4.79453718407182	0	11.1982354157617	23.5128830101404	30.3713833330233	37.6772126446993	12.6829020713468	12.2632106400747	37.0402071640856	4.73686295380005	5.6217519777076	0	16.990314159384	0	4.50987818168284	3.14503705975354	6.19583185514407	13.2287941713251	4.95952415070967	1.68220177762646	0.615384615384615	29	0	3	4	0	4	0	1	1	3	0	3	2	3	0	3	5	5.971	114.876	4.47938547812176
CHEMBL4284275	COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21	12.8993153187201	-0.513087679516251	12.8993153187201	0.162583695515243	0.364767089401623	357.369	342.249	357.11134134	132	0	0.254221288462493	-0.507941181792339	0.507941181792339	0.254221288462493	0.962962962962963	1.7037037037037	2.51851851851852	16.4891915540754	9.96073339543327	2.35279321384637	-2.10791595994285	2.44761822655014	-2.19576157090913	6.29920003892527	0.067136650301582	1.9701812808029	1427.23940852135	18.2837280925172	14.3825123299447	14.3825123299447	13.169035095596	8.71441590393313	8.71441590393313	6.90334944342949	6.90334944342949	5.5140471671071	5.5140471671071	4.43418070440501	4.43418070440501	-3.51	4017905.96406685	14.6378411260791	4.80555103753489	1.70167815490888	152.284540543482	25.1281359945415	5.74951183328391	6.22790117073487	0	5.90717972935151	0	4.79453718407182	0	0	0	18.1991012053848	24.2654682738464	45.2515473260663	16.5968529269295	14.6379275327126	49.5188794576757	0	15.2847456459007	0	6.22790117073487	7.10979754127753	53.5914724626253	0	5.74951183328391	5.31678860400633	0	5.74951183328391	0	28.0914617073642	4.73686295380005	0	22.1493413382007	42.4645694792313	0	43.6116997283242	0	90.14	6.22790117073487	9.90106457891253	0	11.6566915626354	5.563451491697	49.1751512200212	0	19.2425316782008	30.331835342308	15.2847456459007	4.73686295380005	5.59028872197027	0	19.8257963277904	16.5661455956094	5.08983066683464	-0.005681138196019	13.1907794012412	-0.513087679516251	0	1.58926143759973	0.095238095238095	27	4	6	0	1	1	3	2	5	3	4	6	1	0	0	0	6	4.0496	104.0484	4.74472749489669
CHEMBL448905	COCCOCOc1cc(Cc2ccccc2)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2	13.9665816382578	-0.971508328609365	13.9665816382578	0.021128157614484	0.098613661958781	580.721	540.401	580.282489	224	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	0.906976744186046	1.58139534883721	2.2093023255814	16.6649209253319	9.47575389822943	2.52343666431036	-2.56944057705388	2.61727386364151	-2.48358304392879	6.07895077488614	-0.018960995232425	1.38213248095337	1437.66363032149	29.8129795411257	24.7971271667188	24.7971271667188	20.9197851995961	15.3883645779011	15.3883645779011	12.6537567543641	12.6537567543641	9.63220620442625	9.63220620442625	8.09252425022768	8.09252425022768	-3.74	6025289965.86902	29.337115283737	12.8632059882777	6.60648035495703	253.230308853193	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	48.5405895860652	115.146302824134	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	50.3607418298789	27.1165037764032	106.186766810094	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	21.3095379999229	17.7537181384842	81.4947130558817	72.8060578599116	0	6.07602010683388	0	82.06	5.96930528795185	14.6956017629844	0	23.5546292135585	25.1980370436488	65.0195008073341	19.262464868778	43.5273060287917	18.1991012053848	24.2654682738464	14.2105888614001	17.2581655673819	0	25.2219664469928	9.2271542450704	4.90271001404766	2.02276126121557	20.9610317871904	11.4144768739011	1.08846885664622	1.653264947554	0.405405405405405	43	1	6	4	0	4	3	0	3	5	1	6	13	4	0	4	7	7.33880000000001	165.6288	5.89619627904404
CHEMBL459680	COCCOCOc1cc(O)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2	13.2163734623949	-0.999870796052752	13.2163734623949	0.043352959416479	0.180716238674601	506.595	472.323	506.230453428	196	0	0.33517895795966	-0.507040704492868	0.507040704492868	0.33517895795966	1	1.64864864864865	2.24324324324324	16.6650435322227	9.47614454748156	2.52348106268116	-2.56897725319908	2.6183058680353	-2.48314615849949	6.08547250681422	-0.019005245834372	1.42765448842569	1145.87699238429	25.9929885848168	21.150482635084	21.150482635084	17.8641423069303	12.9941809919416	12.9941809919416	10.851383502634	10.851383502634	8.28729562828338	8.28729562828338	7.04564760290472	7.04564760290472	-3.16	224969297.435033	25.4879200282485	10.6772262953506	5.43044273754206	216.602506284928	24.4236436510816	11.4990236665678	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	18.2087542437571	91.5322111493527	18.7396161014361	24.3406669124198	34.0127180192252	17.8285703411507	0	0	17.7537181384842	43.9399202069528	27.1165037764032	64.7280284843915	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	49.0821088004014	14.8887163769969	17.7537181384842	70.3678100724877	42.4742225176035	0	6.07602010683388	0	102.29	5.96930528795185	14.6956017629844	0	34.8675925385394	42.2804453924909	24.825916360475	37.4712191125351	31.3849188534962	6.06636706846161	0	19.3171162562409	16.5943159448631	0	24.2939539831178	19.9208567051784	2.08791916919206	1.26644142317728	9.69278846755972	10.1956962974996	0.91760129265078	1.61376005009456	0.466666666666667	37	2	7	4	0	4	2	0	2	6	2	7	11	4	0	4	6	5.45360000000001	138.0456	5.60032627851896
CHEMBL462134	COCCOCOc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2	13.1555401290616	-0.967391457209776	13.1555401290616	0.072698688604658	0.186988499158486	490.596	456.324	490.235538808	190	0	0.33517895795966	-0.477639246604836	0.477639246604836	0.33517895795966	0.944444444444444	1.58333333333333	2.19444444444444	16.6648918329402	9.47627155636868	2.52164800968715	-2.56895199716869	2.61520927249566	-2.48310677693605	6.06706907242534	-0.018931822599168	1.38569591653647	1097.34395642325	25.1227450968137	20.7806193087737	20.7806193087737	17.4534587044073	12.8539075275249	12.8539075275249	10.6968055242906	10.6968055242906	8.18801928936305	8.18801928936305	6.97535125763691	6.97535125763691	-2.96	157318746.717723	24.7219712738316	10.5707366147619	5.25049247272871	211.808272532732	19.3171162562409	5.74951183328391	12.5761872524648	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	18.2087542437571	103.664945286276	18.2367005246715	18.7772154207228	28.9061906243845	17.8285703411507	0	0	17.7537181384842	43.9399202069528	27.1165037764032	70.7943955528531	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	43.9755814055607	14.8887163769969	17.7537181384842	70.3678100724877	48.5405895860652	0	6.07602010683388	0	82.06	5.96930528795185	9.58907436814364	0	23.5546292135585	18.7772154207228	34.6301329551621	38.5249297375561	43.5273060287917	12.1327341369232	6.06636706846161	19.3171162562409	16.7361285340964	0	24.2234213844034	9.07551151640656	2.8755726503376	2.0933320691408	12.2946761489153	10.8314148349146	1.14312496045123	1.6434845680009	0.466666666666667	36	1	6	4	0	4	2	0	2	5	1	6	11	4	0	4	6	5.74800000000001	136.3808	5.82973828460504
CHEMBL1689484	COCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	11.7704204459562	-0.087453703703704	11.7704204459562	0.087453703703704	0.430116479386323	222.204	212.124	222.07529018	84	0	0.462344167283258	-0.739362424617328	0.739362424617328	0.462344167283258	1.3125	2	2.6875	16.5057612042819	10.2942435542811	2.18182667475233	-2.08546778684639	2.04460093924106	-2.43904349499686	5.66822803556725	-0.671777916139018	2.56217340641561	517.325411726197	11.5436055954405	8.58289351583651	8.58289351583651	7.73638210521845	4.5874026475116	4.5874026475116	3.08942486554422	3.08942486554422	2.05915113875783	2.05915113875783	1.33614132895707	1.33614132895707	-2.15	5347.64772992313	10.3705818000431	4.15076083018477	1.67604699500494	91.0502442809232	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	12.1327341369232	6.06636706846161	18.0212755389992	0	14.3123815249663	16.981740716219	0	5.09868180830104	0	0	19.1574028927834	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	18.9392960970781	4.73686295380005	10.4145060495546	0	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	9.57551857116628	0	13.1761646097391	18.1991012053848	0	10.4154704123074	4.73686295380005	5.29634400982615	0	0.404490740740741	29.408557728647	0.478305461073319	-0.087453703703704	6.42830711451247	0	0.104742299697657	1.46670634920635	0.222222222222222	16	1	7	0	0	0	1	1	2	5	1	7	3	0	0	0	2	-0.4826	55.1617	5.2469660939854
CHEMBL1222680	COCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCOC	12.6798132316517	-0.024762239223819	12.6798132316517	0.024762239223819	0.361727028759716	495.403	467.179	494.137527356	178	0	0.246161017446923	-0.463671183294077	0.463671183294077	0.246161017446923	0.909090909090909	1.60606060606061	2.27272727272727	35.4982630106337	10.1457145529894	2.19586023015021	-2.33871331665111	2.2897949801116	-2.47323857414004	6.41511192645686	-0.127235426111178	1.54085855562962	961.865916959423	23.631181265251	18.7601472111605	20.2720051031974	15.9947335982915	10.5065843923876	11.262513338406	7.49112825647694	8.30552850995815	5.12484516934806	5.86387444808608	3.40066604755822	3.72135443160288	-2.29	23959501.7435189	25.3351821940978	12.8176209377115	7.62153193684278	203.914271324848	23.8473615460507	0	25.0849082787675	5.90717972935151	0	0	9.6944469149223	0	0	0	35.3346139173882	41.4683913640743	53.0193972189518	10.0452666274827	23.741988999272	35.1850796166504	0	9.79981946170096	0	6.54475640591258	53.984505318405	63.6463921284802	0	11.4990236665678	9.4737259076001	0	11.4990236665678	23.201879780465	69.6915045094575	20.8130194975845	0	11.126902983394	42.4742225176035	10.0452666274827	6.07602010683388	0	60.47	0	4.79453718407182	0	19.4930643415512	34.6338031058756	30.7611722011317	0	38.504369433146	29.1653780046969	4.89990973085048	42.1493315956652	20.9919927287107	12.0998814655393	16.8241196803562	1.11048992014914	1.92219180462473	1.02606135879284	11.0965816295998	3.35111839541126	3.87520757275235	3.09124433295261	0.375	33	0	7	0	1	1	2	0	2	6	0	9	10	0	1	1	3	4.3164	128.803	5.13076828026902
CHEMBL1222612	COCOc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1OCOC	12.1754965796389	-0.158416039127619	12.1754965796389	0.088127675016698	0.373485676545428	410.47	384.262	410.184171932	158	0	0.243509831553166	-0.463671183294077	0.463671183294077	0.243509831553166	1.03333333333333	1.8	2.6	16.6779609552574	10.1156674146318	2.0688254915491	-2.11945356610798	2.2871739760149	-2.22926043920207	5.91487601540016	-0.11591699364515	1.55145155690616	996.177075862936	21.1835875080583	17.1431712689618	17.1431712689618	14.7070398980568	9.59409434880412	9.59409434880412	6.54175822817756	6.54175822817756	4.42797419895926	4.42797419895926	2.99484574463081	2.99484574463081	-3.29	8191214.06992575	21.4196147945786	11.039121227675	5.85463189290047	175.139763477375	29.2482189401537	0	25.0849082787675	5.90717972935151	0	0	4.79453718407182	0	0	0	24.2654682738464	41.8228459185387	43.9401400989957	0	23.741988999272	22.8861247682664	0	10.3007671249535	0	6.42082162292601	34.3502361006673	65.8643361410722	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	45.241394350966	20.6890847145979	0	11.126902983394	54.7374331576782	0	16.9789450389149	0	81.81	0	4.79453718407182	0	19.4930643415512	18.0437800724804	17.5009738322393	17.0256958129957	32.4283493263122	30.4623118454595	16.3671341934152	18.9474518152002	20.8823069143116	0	15.4198981368551	4.09407572654872	3.08541997718364	0.887903118347328	13.4955929279074	5.96496280011598	0.749218691114177	3.08728837428279	0.260869565217391	30	2	7	0	0	0	2	1	3	5	2	7	11	0	0	0	3	3.5054	115.4964	3.80410034759077
CHEMBL481237	COCOc1ccc(/C=C/C(=O)OC/C=C/c2ccc(OC)cc2)cc1	11.718831965293	-0.398990341251795	11.718831965293	0.199955682484379	0.387699645741253	354.402	332.226	354.146723804	136	0	0.330578106472153	-0.496767824216815	0.496767824216815	0.330578106472153	0.884615384615385	1.5	2.11538461538462	16.6546917187668	10.175353088701	1.96608566630212	-2.03615143061661	2.13472802099208	-1.9964445397423	5.86679666234354	-0.135957035557541	1.7476399203958	730.001683219442	18.614673407306	14.8836582449679	14.8836582449679	12.7070398980568	8.0826933366467	8.0826933366467	5.25880125286805	5.25880125286805	3.38332970415659	3.38332970415659	2.04397220301651	2.04397220301651	-3.05	774749.820389762	19.2770557572535	10.7401148547524	6.82614433863214	153.009473308833	18.9474518152002	18.1059056310807	6.79294230609983	0	0	5.96930528795185	0	4.79453718407182	0	0	30.3414883806803	47.5444114709082	13.1858176481114	7.10979754127753	23.741988999272	18.1213455016196	0	0	0	0	27.6194193531678	71.8098797447546	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	33.5887246411197	14.2682630916719	0	11.126902983394	60.6829767613606	0	12.1520402136678	0	53.99	5.96930528795185	4.79453718407182	0	13.3998242706127	5.74951183328391	16.8764148166779	6.07602010683388	26.3716352962228	54.6069566545268	0	18.9474518152002	20.358416200678	0	11.718831965293	0	1.88302272436997	1.1077251227796	14.9108166457838	6.75646717758044	0.407295089081265	3.19075840776722	0.190476190476191	26	0	5	0	0	0	2	0	2	5	0	5	9	0	0	0	2	3.9477	100.967	3.6458915608526
CHEMBL4163234	COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN(C)C)cc2)C[C@]2(C)[C@@H](OCOC)CC[C@@H]12	13.5994156596457	-0.35509592810188	13.5994156596457	0.056369727888486	0.297842854794448	580.722	536.37	580.314851748	228	0	0.337918613480555	-0.46756285580507	0.46756285580507	0.337918613480555	1	1.76190476190476	2.47619047619048	16.662267726552	9.53976547596202	2.5905521908796	-2.53075445621068	2.61954710467046	-2.51374243729691	5.93607216065502	-0.142948052690697	1.39921095040882	1249.46030575321	29.8547959043826	25.3900091085149	25.3900091085149	20.2277323986556	14.8388329922207	14.8388329922207	12.4024879284888	12.4024879284888	9.41579408035596	9.41579408035596	7.69768642419102	7.69768642419102	-2.98	2504548907.17999	30.4768921377859	13.119828065846	6.34286799976399	248.335254468735	33.9010131038571	18.646420527132	6.79294230609983	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	12.9901042681522	105.560369566471	31.2398778727968	18.2121742853579	33.2733891371439	17.5638712919869	0	4.89990973085048	17.2508025617196	57.1536841359787	53.762368670028	59.1549239543223	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	77.4299075896721	30.162810622198	17.2508025617196	60.0098213967189	42.4645694792313	0	0	0	95.56	0	9.58907436814364	0	55.5479553264704	23.0866498587033	37.853619947914	11.126902983394	43.384973087252	20.161711033816	24.3732599406202	23.6843147690002	28.7229012956131	0	27.5492316137578	2.86302123319549	3.47573085723446	1.26990825453855	13.1773161450029	4.52809891729502	3.05292198450495	6.9442030321911	0.575757575757576	42	1	9	3	0	3	2	0	2	8	1	9	11	2	0	2	5	4.85010000000001	158.5242	4.75399409592397
CHEMBL552194	COC[C@H]1[C@@H]2C(=O)C[C@@H]3[C@@]([C@H](O)C[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]43C)([C@@H]2O)[C@@H]1O	13.1616651271007	-1.12760625314941	13.1616651271007	0.014860979885782	0.585635142607716	424.534	388.246	424.246103492	170	0	0.302419653359883	-0.461983270649002	0.461983270649002	0.302419653359883	1.13333333333333	1.8	2.4	16.54373233269	9.38891014149248	2.76465739520353	-2.66625697763435	2.71361651828278	-2.69609368941788	5.84598324355809	-0.262355658342903	1.78803031367179	735.063263607213	22.2232501602021	18.6289700078051	18.6289700078051	13.9334825207203	11.1660192352507	11.1660192352507	11.0256988473892	11.0256988473892	9.58089906306612	9.58089906306612	8.33756216083948	8.33756216083948	-1.02	3364788.10469702	22.1838480898592	6.98981755898504	2.5820728917357	177.677488846127	24.7933080921222	11.8872113341132	0	0	0	5.96930528795185	9.58907436814364	0	0	0	20.7712115990719	36.5132674304976	31.7872528794523	36.251677643316	34.3823824602658	11.7525502343168	0	0	39.9165955928359	77.7941008414597	13.7166795057905	0	0	0	0	0	0	0	65.2046774756226	19.0628002757437	39.9165955928359	53.3782352904665	0	0	0	0	113.29	40.9776921943613	24.9086565526658	0	48.1350227712236	19.262464868778	0	14.0335347409682	0	0	20.7712115990719	9.4737259076001	10.9161207436715	0	24.8288814843073	34.230426566479	-1.89990075428319	-1.9260159336375	0	-1.27920347743219	7.85740461884701	1.52228675204802	0.91304347826087	30	3	7	4	0	4	0	0	0	7	3	7	3	4	0	4	4	1.3148	107.2064	5.12959609472097
CHEMBL4582938	CO[C@@H]1/C2=C(\O)[C@H]3[C@@H]4[C@@H](C(C)=C5[C@@H](C)C(C)=C[C@@]53C)[C@@H]3C[C@H](C)C[C@H](C)[C@H]3[C@H]4Oc3ccc(cc3)C[C@]1(O)NC2=O	13.727040615259	-1.6697732531501	13.727040615259	0.034464285714286	0.38279517599354	559.747	514.387	559.32977354	220	0	0.255244857066286	-0.511361825899518	0.511361825899518	0.255244857066286	1.07317073170732	1.78048780487805	2.46341463414634	16.5014584658499	9.5466349471106	2.66188153311298	-2.49241303771854	2.68189555303909	-2.51002212945319	5.98410754834021	-0.121546300277008	1.5396330495214	1391.38983790628	29.1704794384653	25.4007464437955	25.4007464437955	19.3907203075723	15.5600421975622	15.5600421975622	14.5615227462829	14.5615227462829	12.1604209263461	12.1604209263461	10.9441423998801	10.9441423998801	-2.57	1674486648.99502	27.2745385871273	8.96689597662193	3.58824704522984	243.437870666328	25.0035693012878	23.7166094804367	5.72498559397025	0	5.90717972935151	0	4.79453718407182	0	0	0	62.6230166327274	73.9748335046605	36.6993277720845	5.57310453006927	24.4813178813533	5.90717972935151	0	5.31678860400633	52.7582388386879	78.7378064363886	7.10979754127753	63.9565228643106	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	41.1629504297773	15.9522217607979	52.7582388386879	59.9475179356928	58.3930713726136	0	0	0	88.02	23.1511221804668	15.0075919737532	0	47.5286815970453	23.6716241846456	17.7337849479069	30.2499327544113	0	24.2654682738464	52.935231908984	9.4737259076001	12.9428581874541	0	13.727040615259	27.1670664278236	2.99400655159268	2.39504244423639	7.93011896888385	3.688890392883	13.8156359369263	1.50600714160779	0.628571428571429	41	3	6	4	3	7	1	0	1	5	3	6	1	2	1	3	8	5.72860000000001	156.8463	5.24412514432751
CHEMBL3981033	CO[C@@]12C=C3C(=O)c4c(O)cc5c(c4O[C@@]34[C@@H]1C(C)(C)O[C@@]4(CC=C(C)C)C2=O)C=CC(C)(C)O5	14.1096756812612	-1.45562216553288	14.1096756812612	0.064262461157303	0.647240719171484	478.541	448.301	478.1991533	184	0	0.20521016663514	-0.506892536483937	0.506892536483937	0.20521016663514	1.17142857142857	1.88571428571429	2.54285714285714	16.6141812668465	9.69890187800451	2.91180395485904	-2.4570261244515	2.7317925322984	-2.62986857749646	6.21088628711566	-0.192867506476959	1.66227217024665	1325.00098696233	25.3445705037617	21.0679117346074	21.0679117346074	16.2620740926968	11.9508587556398	11.9508587556398	11.5528150057188	11.5528150057188	8.20412127588565	8.20412127588565	7.06571381463079	7.06571381463079	-2.9	59534213.3867376	22.556826091063	6.25818417247652	2.33945986616577	203.933623642334	24.0539792100409	28.4130378025324	22.586397379316	5.78324494636494	0	0	9.58907436814364	0	0	0	11.6491246369032	59.7704835186454	25.1700907627344	17.0824083488421	33.6430535781845	17.6425099995638	0	0	5.91790604616139	75.9684988759882	7.10979754127753	46.5675394324958	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	51.7880688837666	14.2682630916719	5.91790604616139	63.8846849885355	35.4406364491018	0	6.07602010683388	0	91.29	33.9231601010798	14.6956017629844	0	35.0497866739207	16.8860678550502	5.57310453006927	13.1761646097391	6.07602010683388	59.7704835186454	0	18.9474518152002	25.4866400333473	0	28.1905888127175	10.9335494468104	-3.70053437318453	-0.821348930776014	1.45602517164273	7.5247134563702	11.5265977516785	1.48710196472733	0.5	35	1	7	2	3	5	1	0	1	7	1	7	3	1	1	2	6	4.3183	127.8003	5.33724216831843
CHEMBL105	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	12.7706764928194	-0.957337962962963	12.7706764928194	0.058604497354498	0.410669840359352	334.332	316.188	334.127719676	128	0	0.404010763212331	-0.448858871754764	0.448858871754764	0.404010763212331	1.41666666666667	2.125	2.75	16.5515100285072	9.82388998696213	2.72195888322525	-2.39264866282187	2.55000586290596	-2.5484489744634	6.24953229261577	-0.136686425895439	1.84685526245977	756.963370969733	17.3863868670186	13.2894199561405	13.2894199561405	11.3402769334852	7.65154136915988	7.65154136915988	6.45924608813487	6.45924608813487	5.47458894553428	5.47458894553428	4.30983514920124	4.30983514920124	-2.39	387390.72164034	15.1561021269471	4.57759902046452	1.57772121156452	137.147043957879	31.1577591967813	6.60688196451292	5.72498559397025	11.5664898927299	0	6.09324007093842	9.58907436814364	4.79453718407182	0	0	0	6.92373719969062	30.8426038364766	23.353825501421	23.8573374598156	17.6597299636683	0	10.2166983348568	17.3852410004858	24.7324044519568	20.261435911703	22.5402876862502	0	0	16.7841235583307	4.79453718407182	0	0	60.629742858488	19.0628002757437	5.91790604616139	6.92373719969062	22.5402876862502	0	0	0	146.89	23.519376657435	14.3836115522155	0	41.3170569423681	12.2417957189684	0	14.0335347409682	0	4.89990973085048	5.31678860400633	20.9410608619245	10.7787129157218	0	38.432652483833	3.2781571239607	10.6716528355169	-1.34009684429327	0.109487433862433	-0.949596613336693	1.9181439489376	1.5175533824641	0.533333333333333	24	5	9	1	3	4	0	0	0	8	3	9	3	0	2	2	4	-1.6512	80.1105	5.82390874094432
CHEMBL4161519	CO[C@H](CC(Nc1ccccc1)=C1C(=O)NC(=C(C)C)C1=O)C[C@H](C)O	12.7517983119174	-0.551505128285883	12.7517983119174	0.095088813303099	0.514905238687317	358.438	332.23	358.189257312	140	0	0.261105573133599	-0.393316895081798	0.393316895081798	0.261105573133599	1.23076923076923	1.88461538461538	2.38461538461538	16.4753956724197	10.005734687265	2.35006127804708	-2.20483381545377	2.255129797752	-2.22929038371404	6.32278322671122	-0.116727170331518	2.43803636556105	731.437893325168	19.2672202345721	15.627623913592	15.627623913592	12.3286062580935	8.62672986476785	8.62672986476785	6.64938558483877	6.64938558483877	4.15964053920895	4.15964053920895	2.86939438663402	2.86939438663402	-2.44	529283.041170771	19.8791015289287	8.77989133230453	4.80307352682009	153.486103052158	20.4769675566534	5.57310453006927	0	5.78324494636494	5.90717972935151	0	9.58907436814364	0	0	0	18.1991012053848	44.8978718889904	24.9150447519429	17.9049720885524	19.4324647167844	17.3778109504	0	5.31678860400633	0	45.8207876204205	12.4265861452839	52.8721230285583	0	0	10.6335772080127	5.68738627468356	0	0	36.1146823873313	14.3259373219437	0	33.6128548449239	52.8721230285583	0	0	0	87.66	12.0111461170998	14.6956017629844	0	17.4603158641825	24.2357218719637	11.2604908047528	0	27.8810091403494	30.331835342308	10.6335772080127	4.73686295380005	5.44448908730159	0	25.2208651423532	15.5181072166904	2.43040160199883	-0.739016439909297	9.33637184347773	-0.175891702359957	5.24650402751142	1.55150255626942	0.4	26	3	6	0	1	1	1	0	1	5	3	6	7	0	1	1	2	2.5214	100.3262	4.88605664769316
CHEMBL2407400	CO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(-c4ccccc4C(F)(F)F)cc3)OC(=O)C[C@@H]1O2	13.3928760624001	-4.44495670645869	13.3928760624001	0.048500228310383	0.415887215746498	458.476	433.276	458.17049394	174	0	0.416507187868262	-0.457069536626341	0.457069536626341	0.416507187868262	0.96969696969697	1.6969696969697	2.42424242424242	19.4131923766354	9.96415993496785	2.33470278912515	-2.30460736899435	2.37257798346827	-2.37834749088252	5.70942853323656	-0.156416036006539	1.55881707804552	1026.577671303	23.4240744840645	18.1258112314768	18.1258112314768	15.84668645619	10.8251064504332	10.8251064504332	8.08899024713903	8.08899024713903	5.85633151866855	5.85633151866855	4.1662361786082	4.1662361786082	-2.9	25502961.7113419	23.2646480043081	9.93151438660794	5.54176838043673	190.20558255303	14.2105888614001	12.2079327754966	0	0	0	12.1456038053953	4.79453718407182	0	13.1712451430245	0	66.7686499065668	29.1775431664786	13.5306191642035	24.1922058901196	32.1763711884964	5.96930528795185	0	0	0	49.8546289372147	7.10979754127753	83.9619199584224	0	11.126902983394	0	13.1712451430245	0	0	31.3910019924743	25.1814245629154	0	36.4933342399203	72.8350169750284	0	11.126902983394	0	44.76	29.9169880725889	17.9657823270963	0	24.1922058901196	23.968546229246	6.06636706846161	12.1327341369232	37.4416328835856	24.3040804273355	0	14.2105888614001	57.3133185281476	0	12.6708652976546	0	0.583428291103187	-0.41398743325511	12.1500928987752	3.04716609779623	0	1.565782986445	0.346153846153846	33	0	4	0	2	2	2	0	2	4	0	7	3	0	0	0	4	6.0354	117.302	5.1331221856625
CHEMBL2407407	CO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Br)cc3)OC(=O)C[C@@H]1O2	12.4101033005795	-0.31058536995045	12.4101033005795	0.018814208011539	0.560483079951345	393.277	372.109	392.062321252	128	0	0.308665748340249	-0.45706953170666	0.45706953170666	0.308665748340249	1.125	1.875	2.625	79.9187311876408	10.039373672591	2.30444539415068	-2.30451232334642	2.27433395513782	-2.37834330408266	9.10299556082181	-0.156367976076221	1.79162401711877	622.758887952573	16.9409468209391	13.5604812086998	15.1464777478145	11.6521983431904	8.11979170823439	8.91278997779174	5.97519015175486	6.89086568054655	4.27218324584704	4.80084875888528	2.9843006392452	3.24863339576431	-1.43	321354.036591366	17.3948839750671	8.0987136931007	4.34719020625096	150.154487629432	14.2105888614001	12.2079327754966	0	0	0	5.96930528795185	4.79453718407182	0	0	0	52.3667584622081	24.1170072515462	18.003338680036	18.6287543984226	19.005126045472	21.8992491859012	0	0	0	43.6783304197712	7.10979754127753	58.6057197087114	0	0	0	0	0	15.9299438979493	31.3910019924743	19.005126045472	0	30.9298827482233	53.0422682170144	0	0	0	44.76	0	4.79453718407182	0	36.8059924618711	6.42082162292601	16.4569926304554	0	7.10979754127753	36.4175084875142	28.0819841116171	14.2105888614001	18.1139616486708	3.42853782304987	12.4101033005795	0	0.986809046149324	-0.264519675925926	7.86677479633829	8.91701517804219	0	1.6246512164293	0.421052631578947	24	0	4	0	2	2	1	0	1	4	0	5	2	0	0	0	3	4.1121	94.564	4.80244378684646
CHEMBL3890177	CO[C@]12C=C3C(=O)c4c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c4O[C@]34C(C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O	14.6649910241875	-1.53781525052629	14.6649910241875	0.009082944906358	0.3789913729926	562.703	520.367	562.293053684	220	0	0.204634917124867	-0.507070253197796	0.507070253197796	0.204634917124867	0.951219512195122	1.53658536585366	2.09756097560976	16.60282538782	9.49225083564488	2.84191005708027	-2.58822522722787	2.69324491838796	-2.76676457400705	6.19429830370153	-0.18948845229751	1.8705411456749	1476.61821620782	30.2837280925172	25.6508471140136	25.6508471140136	19.0815118705874	14.3522635689796	14.3522635689796	13.2520638676275	13.2520638676275	9.32437241991568	9.32437241991568	7.31602421104943	7.31602421104943	-3.16	635887288.505345	29.3364135429881	9.42971394647628	3.84517540548037	242.120192972748	24.4236436510816	28.4130378025324	16.9853465683323	5.78324494636494	0	0	9.58907436814364	0	0	0	34.9473739107094	80.7283825731369	36.1485327238282	5.60105081098369	34.0127180192252	11.5664898927299	0	0	5.91790604616139	103.477387333164	7.10979754127753	63.2868530227036	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	51.2935454676236	27.1099063375239	5.91790604616139	89.7164325025398	46.5964985476126	0	0	0	102.29	34.1053542364611	19.8021291578251	0	65.415074451384	5.563451491697	16.7193135902078	7.10979754127753	6.07602010683388	73.6179579180266	0	14.2105888614001	19.7185829573131	0	29.1603445163083	23.1205900246539	-1.18263530177401	-1.40968400040482	0	8.41277229852379	15.5262705156855	1.48709232302757	0.529411764705882	41	2	7	3	2	5	1	0	1	7	2	7	7	1	1	2	6	6.24720000000001	156.6111	5.63827216398241
CHEMBL3950539	CO[C@]12C=C3C(=O)c4c(O)cc(O)c(CC=C(C)C)c4O[C@]34C(C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O	14.2987073170636	-1.51488910147392	14.2987073170636	0.011431983287142	0.57026616791286	494.584	460.312	494.230453428	192	0	0.204634917124805	-0.507374527450717	0.507374527450717	0.204634917124805	1.11111111111111	1.77777777777778	2.38888888888889	16.6027938295708	9.492535591471	2.84145470570621	-2.58773286688128	2.69066205645958	-2.7666906066388	6.19168344708868	-0.189485544557929	1.86026894913309	1290.92864085827	26.4219207729514	21.943740332827	21.943740332827	16.7601446655414	12.3791370225173	12.3791370225173	11.5055167112702	11.5055167112702	8.35436102250862	8.35436102250862	6.69433576988587	6.69433576988587	-2.9	67174887.5882551	24.7793687927289	7.55630973444866	2.86910254856779	210.985085432949	24.4236436510816	28.4130378025324	16.9853465683323	5.78324494636494	0	0	9.58907436814364	0	0	0	23.2982492738063	60.4600865508296	36.6514483005928	5.60105081098369	34.0127180192252	11.5664898927299	0	0	5.91790604616139	83.2090913108565	7.10979754127753	52.140643962565	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	51.2935454676236	20.6890847145979	5.91790604616139	70.3055066114616	41.0137409791711	0	0	0	102.29	34.1053542364611	19.8021291578251	0	40.5891580909089	18.405094737549	11.1462090601385	13.1761646097391	6.07602010683388	53.6944634118115	0	14.2105888614001	19.3916298734701	0	28.4887562903567	21.5967445975942	-2.41767890979471	-1.53125061675905	1.17969415312421	6.23150767405728	11.584934656076	1.47566228187531	0.517241379310345	36	2	7	3	2	5	1	0	1	7	2	7	5	1	1	2	6	4.73850000000001	133.4761	5.67778070526608
CHEMBL4095206	COc1c(C(C)C)ccc2c1CC=C1C3=C(CC[C@@]12C)C(=O)OC3	11.9256842418377	-0.118997033743606	11.9256842418377	0.052394652305367	0.764695545652953	324.42	300.228	324.172544628	126	0	0.334254539816037	-0.49615332501289	0.49615332501289	0.334254539816037	1.25	2.04166666666667	2.75	16.5376102311166	9.61389996224145	2.44689688303696	-2.41449688626885	2.52486104996936	-2.33598811528185	5.93665059762945	-0.135619724985473	1.88663025693562	797.547038585492	17.0601134533856	14.8625730728963	14.8625730728963	11.4693809055826	8.77449212368327	8.77449212368327	7.55612208921786	7.55612208921786	5.97470720468881	5.97470720468881	4.66467524831196	4.66467524831196	-2.03	401866.028322175	15.4949376544605	5.23463330109541	1.93321580299509	142.897447869547	9.4737259076001	12.3563937977968	0	0	0	5.96930528795185	0	4.79453718407182	0	0	38.979965842829	41.8803784284027	22.1246510212323	7.10979754127753	14.2682630916719	5.96930528795185	0	0	0	51.3665729834081	13.7166795057905	51.6184223090559	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	19.6859847937423	21.3672122301947	0	56.2211153661763	34.9280678339649	0	0	0	35.53	0	4.79453718407182	0	11.3842957573486	12.5247880106743	36.1581857622005	22.2634590051603	7.10979754127753	0	38.979965842829	9.4737259076001	11.1121874370986	0	11.9256842418377	0	7.20119409800958	1.35554268245917	4.50009156903502	4.90279179264298	7.14731108736475	1.77186375821883	0.476190476190476	24	0	3	2	1	3	1	0	1	3	0	3	2	0	0	0	4	4.206	93.441	4.31875876262441
CHEMBL4096942	COc1c(C(C)C)ccc2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3	11.95290646406	-0.078163700410273	11.95290646406	0.078163700410273	0.760794668029117	326.436	300.228	326.188194692	128	0	0.333915841167599	-0.496165692115333	0.496165692115333	0.333915841167599	1.29166666666667	2.08333333333333	2.79166666666667	16.5376460732696	9.56404121766486	2.48625991731188	-2.46640635128483	2.54785622921479	-2.40912897082751	5.91977450796725	-0.13563151381656	1.84775013988651	743.695906681547	17.0601134533856	15.0696798540828	15.0696798540828	11.4693809055826	9.06316725827808	9.06316725827808	7.95750482557548	7.95750482557548	6.49223423219496	6.49223423219496	5.1943413122146	5.1943413122146	-1.77	401866.028322175	15.740008044893	5.36836077651688	1.99538145863786	143.587050901732	9.4737259076001	12.3563937977968	0	0	0	5.96930528795185	0	4.79453718407182	0	0	32.9039457359951	65.1975480585839	5.57310453006927	7.10979754127753	14.2682630916719	5.96930528795185	0	0	5.91790604616139	57.7873946063341	13.7166795057905	39.9692976721527	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	19.6859847937423	21.3672122301947	5.91790604616139	62.6419369891023	23.2789431970618	0	0	0	35.53	0	4.79453718407182	0	11.3842957573486	18.4426940568357	37.0059028550572	22.2634590051603	7.10979754127753	0	32.9039457359951	9.4737259076001	11.1822800296912	0	11.95290646406	0	6.42818483875032	1.88739736877814	4.56814712459058	3.95715214789619	7.3147099913708	1.79255536819615	0.571428571428571	24	0	3	2	1	3	1	0	1	3	0	3	2	0	0	0	4	4.2859	93.4650000000001	4.29731103184087
CHEMBL4061282	COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H](O)CCC[C@]21C	10.4332097453179	-0.131786869068616	10.4332097453179	0.119086829176115	0.884179530614633	288.431	260.207	288.208930136	116	0	0.125290067126678	-0.496165695236062	0.496165695236062	0.125290067126678	1.28571428571429	2.04761904761905	2.71428571428571	16.4664204285037	9.56774607206589	2.46257619142382	-2.48750963256035	2.52053574493925	-2.46108766995848	5.52036510665504	0.009954601152678	2.13425719447974	534.613045558765	15.1983061338198	13.7777471378447	13.7777471378447	9.98621765798817	8.3702424309824	8.3702424309824	7.39106379844765	7.39106379844765	5.91656105233936	5.91656105233936	4.75971933572575	4.75971933572575	-1.02	59921.4624658682	14.8981562194434	5.31408912419832	2.19068067082776	128.071767281297	9.84339034864076	5.74951183328391	0	0	0	0	0	0	0	0	32.9039457359951	66.0452651514406	0	13.2137639290258	9.84339034864076	0	0	0	5.91790604616139	70.3121826170084	7.10979754127753	28.8230886120142	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	18.3202913238665	11.8358120923228	5.91790604616139	69.0627586120283	12.1327341369232	0	0	0	29.46	0	5.10652739484071	0	11.5189568571451	11.8358120923228	31.4327983249879	23.111176098017	7.10979754127753	0	32.9039457359951	4.73686295380005	5.79411966175359	0	0	10.4332097453179	4.26256637377173	1.98918527441841	4.56382605820106	5.27448441567985	6.80202039766524	1.79725473985891	0.68421052631579	21	1	2	2	0	2	1	0	1	2	1	2	2	1	0	1	3	4.1835	86.1038	4.00766744095254
CHEMBL4084843	COc1c(C(C)C)ccc2c1CC[C@H]1c3cocc3CC[C@]21C	5.86573129251701	0.201633125472411	5.86573129251701	0.201633125472411	0.74619814732322	310.437	284.229	310.193280072	122	0	0.125290434818506	-0.496165692102843	0.496165692102843	0.125290434818506	1.21739130434783	2.04347826086957	2.78260869565217	16.4664296650849	9.56809282000988	2.45442622077255	-2.4632685256971	2.54994710198915	-2.38590991749201	5.5431651872495	0.287895725788483	1.87869406198424	740.294998686586	16.1898699653825	14.6090253208117	14.6090253208117	11.0586973030596	8.81144523260679	8.81144523260679	7.72994564696708	7.72994564696708	6.24967195056702	6.24967195056702	4.96417034928225	4.96417034928225	-1.7	287341.438667675	14.864802113499	5.15481528949001	2.0001432820715	138.399072770449	9.1540138908534	5.74951183328391	0	0	0	0	0	0	0	0	32.9039457359951	65.3363560425118	5.41499046939678	19.6361235325557	9.1540138908534	0	0	0	0	63.7053006524955	7.10979754127753	52.4763175866863	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	7.10979754127753	18.2566337152488	0	73.2659243957317	29.0762110652547	0	0	0	22.37	0	0	0	5.41499046939678	11.8358120923228	18.5911550791359	40.658900704337	0	19.6361235325557	32.9039457359951	9.1540138908534	11.3859078589093	0	0	0	7.35195533614681	2.20359583648274	4.67189649470899	8.542443074452	6.93649655656059	1.82437150940623	0.523809523809524	23	0	2	2	0	2	1	1	2	2	0	2	2	0	0	0	4	5.34550000000001	92.5260000000001	4.71376814597145
CHEMBL4097637	COc1c(CC=C(C)C)cc(C(=O)/C=C/c2cccnc2)c(O)c1CC=C(C)C	12.8803102166793	-0.258420256991685	12.8803102166793	0.026725298143949	0.355670659684739	391.511	362.279	391.214743788	152	0	0.189097414780691	-0.506736189522422	0.506736189522422	0.189097414780691	1.13793103448276	1.82758620689655	2.41379310344828	16.4669034503833	9.94438611374303	2.20095984836049	-2.16484336508991	2.36704251271555	-2.04223442320508	6.08803016683338	0.104016790279374	2.54083843584622	945.778915197212	21.3885405781318	17.8212897570074	17.8212897570074	13.8286062580935	9.6395055970448	9.6395055970448	7.39879940954685	7.39879940954685	4.45108886680092	4.45108886680092	2.91167485676098	2.91167485676098	-3.14	2107323.42959058	22.1522963392545	10.4167284108543	6.17711199770096	172.817826893254	9.84339034864076	11.4990236665678	5.78324494636494	0	0	0	9.77851570501903	0	0	0	29.3646163422679	75.9482693785995	17.9571386349231	12.6732490329745	14.6379275327126	11.8592650531988	0	4.98397852094721	0	40.5365920446145	7.10979754127753	82.2208636960391	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	22.9835484034304	12.841643245852	0	54.7432919496223	59.9670577292512	0	6.07602010683388	0	59.42	0	9.90106457891253	0	17.0962082713458	24.1546065708329	16.7000075134633	11.6491246369032	31.6458718597992	45.9037030425196	11.0599986277811	4.73686295380005	5.62983467538888	0	16.9243894808284	10.8913657407407	4.91456670342306	0.344751635349579	5.40748338101693	11.7403164750167	8.05343467089638	1.59385723733938	0.28	29	1	4	0	0	0	1	1	2	4	1	4	8	0	0	0	2	5.70930000000001	118.5303	5.53461714855158
CHEMBL4292050	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3cc(F)cc(F)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O	13.2579706653342	-1.68096179186908	13.2579706653342	0.069415565963567	0.35398977596133	494.399	474.239	494.10245328	186	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	1.11428571428571	1.8	2.45714285714286	19.1454444782373	9.85819006249369	2.52061424171052	-2.44226653405458	2.4940482343804	-2.5785906296225	5.94640151243027	-0.236730313812437	1.52226627911023	1177.05986354091	25.4384286308964	18.0522328130739	18.0522328130739	16.5994632059226	10.2665682180819	10.2665682180819	7.85118252578962	7.85118252578962	5.59956988492794	5.59956988492794	3.98573710645923	3.98573710645923	-3.74	47675935.11799	24.3866476711007	9.48590468423874	4.62825548238214	196.086826177432	39.373561394563	42.6571891975979	17.6029900543161	5.74951183328391	0	11.9386105759037	0	18.3699044634933	0	0	0	29.8385728039157	17.7058386669925	12.6732490329745	57.7434658580563	18.0146306827376	0	0	0	30.5198319387415	13.7166795057905	58.6662845378631	0	17.2485354998517	4.73686295380005	8.78083009534964	17.2485354998517	0	70.4972652120502	19.005126045472	11.6344416820918	27.5888580469111	30.3414883806803	0	6.07602010683388	0	151.98	72.1987898278177	38.7960140428561	0	22.4398663083749	6.06636706846161	30.3511414190526	7.10979754127753	0	0	0	18.9474518152002	47.3567559783552	0	24.4331950640296	41.5218178789841	-0.316837542099605	-5.08602183458048	3.66983287780249	-5.35206275703352	-0.568063429075333	1.17471709695089	0.304347826086956	35	4	10	0	2	2	2	0	2	10	4	12	5	0	1	1	4	1.3419	111.5057	4.33498217458753
CHEMBL4289356	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(C#N)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O	12.3915728906261	-1.62227690320167	12.3915728906261	0.093621939261369	0.351538923988724	483.429	462.261	483.116545872	182	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	1.2	1.91428571428571	2.57142857142857	16.6124237024068	9.85818989802215	2.5205650349285	-2.44226669935759	2.4939845012463	-2.57859049792616	5.94643130486493	-0.236730229482124	1.50485576529567	1216.29113697006	25.2752919240799	18.320867731745	18.320867731745	16.743621158266	10.4515269402997	10.4515269402997	7.88221257689522	7.88221257689522	5.75446837542182	5.75446837542182	3.98311384985664	3.98311384985664	-4.11	60785929.067656	24.0284966950423	9.63287882027287	4.49868905662023	198.513277167445	39.373561394563	31.0227475155061	17.6029900543161	5.74951183328391	0	11.9386105759037	0	9.58907436814364	5.26189155473849	0	12.1327341369232	29.8385728039157	11.6394715985309	24.3059218374638	48.9626357627067	18.0146306827376	5.26189155473849	0	0	30.5198319387415	13.7166795057905	58.6616614159299	0	23.317756812644	4.73686295380005	0	17.2485354998517	0	70.4972652120502	19.005126045472	11.3311128675308	33.1523095386081	36.4078554491419	0	6.07602010683388	0	175.77	60.5643481457259	30.0151839475065	0	16.8764148166779	11.126902983394	12.1423871752955	13.1858176481114	24.2654682738464	6.06922131279227	0	24.2093433699387	21.090600704939	0	24.5464124851212	50.4843405692505	0.82958323057021	-3.09713728163706	9.50059105237886	-4.428828250952	-0.461061124888686	1.20216528188468	0.291666666666667	35	4	11	0	2	2	2	0	2	11	4	11	5	0	1	1	4	0.935379999999999	116.3047	4.56928011213672
CHEMBL4280637	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(C)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O	12.3902165746792	-1.59550879951049	12.3902165746792	0.071811659593947	0.370823708928879	472.446	448.254	472.136946968	180	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	1.14705882352941	1.85294117647059	2.52941176470588	16.6124170365965	9.85818990610262	2.52053540830738	-2.44226681133154	2.49396192616273	-2.5785904964542	5.94640085024659	-0.236730210061356	1.52048464722748	1123.5638609593	24.5681851428933	18.3736541362451	18.3736541362451	16.2056163558052	10.4779201425497	10.4779201425497	8.05908431261504	8.05908431261504	5.79203559721491	5.79203559721491	3.99191158393998	3.99191158393998	-3.6	35137201.212332	23.5545770733981	9.33518518518518	4.30203706095041	194.120697485977	39.373561394563	31.0227475155061	17.6029900543161	5.74951183328391	0	11.9386105759037	0	9.58907436814364	0	0	29.8289197655434	24.6295758666831	11.6394715985309	12.6732490329745	48.9626357627067	18.0146306827376	0	0	0	37.4435691384321	13.7166795057905	58.6616614159299	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	70.4972652120502	19.005126045472	6.92373719969062	33.1523095386081	36.4078554491419	0	6.07602010683388	0	151.98	60.5643481457259	30.0151839475065	0	16.8764148166779	0	17.1932700518556	13.1858176481114	6.07602010683388	31.1892054735371	0	18.9474518152002	21.1614726664868	0	24.5412290086805	41.6677076720814	1.61739466764504	-2.96767822831712	8.52191517062552	-4.11614938557458	1.52598627086792	1.21478882417119	0.333333333333333	34	4	10	0	2	2	2	0	2	10	4	10	5	0	1	1	4	1.37212	116.3267	4.52071268352383
CHEMBL4276914	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(Cl)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O	12.3829116919418	-1.60800058123304	12.3829116919418	0.082582634650636	0.358258813392955	492.864	471.696	492.082324552	180	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	1.17647058823529	1.88235294117647	2.55882352941176	35.4956921453264	9.85819016305653	2.52054092696259	-2.44226671177793	2.49401594919646	-2.57859048170569	6.30126910340124	-0.236730202433795	1.52048464722748	1129.5610359873	24.5681851428933	17.7516186092543	18.5075475552728	16.2056163558052	10.1669023790543	10.5448668520635	7.69995193366141	8.13638771413339	5.58469042155132	5.8366667368908	3.88823899610818	4.01422715377793	-3.31	35137201.212332	23.8350057844994	9.5110116062181	4.40210600534981	198.059021598462	39.373561394563	31.0227475155061	17.6029900543161	5.74951183328391	0	11.9386105759037	0	9.58907436814364	0	0	23.7336740271557	29.8385728039157	16.6621049122722	12.6732490329745	48.9626357627067	29.6155705729701	0	0	0	30.5198319387415	13.7166795057905	58.1208432379742	0	17.2485354998517	4.73686295380005	0	17.2485354998517	11.6009398902325	70.4972652120502	19.005126045472	0	27.5888580469111	36.4078554491419	5.02263331374133	6.07602010683388	0	151.98	60.5643481457259	30.0151839475065	0	16.8764148166779	10.5860848054383	6.06636706846161	19.2618377549453	24.2654682738464	0	0	30.5483917054327	21.1040614737357	5.8218015506328	24.5078610258059	42.1795514088878	0.43514995791903	-3.03384499377058	7.78064395148972	-4.28573749270431	-0.439982153355169	1.2082730491369	0.304347826086956	34	4	10	0	2	2	2	0	2	10	4	11	5	0	1	1	4	1.7171	116.5997	4.06288348923295
CHEMBL4284171	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(F)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O	12.9635409355396	-1.63101175809037	12.9635409355396	0.102423904491906	0.365909618873707	476.409	455.241	476.111875092	180	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	1.17647058823529	1.88235294117647	2.55882352941176	19.1421495271269	9.85819013275663	2.52054507123139	-2.44226663079757	2.49396153221684	-2.57859050240991	5.94638578936852	-0.236730226642543	1.52048464722748	1129.5610359873	24.5681851428933	17.7516186092543	17.7516186092543	16.2056163558052	10.1669023790543	10.1669023790543	7.69995193366141	7.69995193366141	5.58469042155132	5.58469042155132	3.88823899610818	3.88823899610818	-3.67	35137201.212332	23.486911370705	9.29290187129342	4.27803765692838	191.921290774506	39.373561394563	36.839968356552	17.6029900543161	5.74951183328391	0	11.9386105759037	0	13.9794894158185	0	0	12.1327341369232	29.8385728039157	11.6394715985309	12.6732490329745	53.3530508103815	18.0146306827376	0	0	0	30.5198319387415	13.7166795057905	58.9154307652788	0	17.2485354998517	4.73686295380005	4.39041504767482	17.2485354998517	0	70.4972652120502	19.005126045472	5.8172208410459	27.5888580469111	36.4078554491419	0	6.07602010683388	0	151.98	66.3815689867718	34.4055989951813	0	16.8764148166779	5.563451491697	12.1423871752955	37.4512859219578	0	0	0	18.9474518152002	33.9618449489443	0	24.4463936889317	41.559636450085	0.242469181904921	-3.57808456648303	6.41514433729219	-4.59813663741698	-0.478871042244057	1.19627030565268	0.304347826086956	34	4	10	0	2	2	2	0	2	10	4	11	5	0	1	1	4	1.2028	111.5477	4.64073383539325
CHEMBL1808736	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]1OC2=O	12.3716134532836	-1.59387884114977	12.3716134532836	0.072083365909609	0.378028104079476	458.419	436.243	458.121296904	174	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	1.15151515151515	1.87878787878788	2.57575757575758	16.6124120355809	9.85819017851994	2.52049476470811	-2.44226658502268	2.49389366053015	-2.57859046024742	5.94637489152666	-0.23673019799801	1.53898908342333	1080.39485207663	23.6979416548902	17.4510044054347	17.4510044054347	15.8117695056879	10.0672365400267	10.0672365400267	7.55908431261504	7.55908431261504	5.51425781943713	5.51425781943713	3.87849759036624	3.87849759036624	-3.6	24738286.6055218	22.5888431641518	9.10183047606038	4.23071714373653	187.75575537158	39.373561394563	31.0227475155061	17.6029900543161	5.74951183328391	0	11.9386105759037	0	9.58907436814364	0	0	30.331835342308	17.7058386669925	11.6394715985309	12.6732490329745	48.9626357627067	18.0146306827376	0	0	0	30.5198319387415	13.7166795057905	59.1645769926945	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	70.4972652120502	19.005126045472	0	27.5888580469111	42.4742225176035	0	6.07602010683388	0	151.98	60.5643481457259	30.0151839475065	0	16.8764148166779	0	11.6298185601586	13.1858176481114	18.2087542437571	18.1991012053848	0	18.9474518152002	21.1097145853409	0	24.4556891588898	41.5887381053289	0.531757188363257	-2.96999929195499	10.1184530712363	-4.13000197025634	-0.417986268581506	1.21363542163371	0.304347826086956	33	4	10	0	2	2	2	0	2	10	4	10	5	0	1	1	4	1.0637	111.5897	4.87095494011204
CHEMBL567517	COc1c(OCC=C(C)C)ccc2ccc(=O)oc12	11.2936910976129	-0.409955120937264	11.2936910976129	0.40712962962963	0.625583443366772	260.289	244.161	260.104858992	100	0	0.335825566133463	-0.489709840582847	0.489709840582847	0.335825566133463	1.26315789473684	2	2.68421052631579	16.5198363926057	10.1832573421948	2.11383113294076	-2.10349923513146	2.34171059365146	-1.99888606942289	5.84675307867851	0.324023153155947	2.43921590948537	663.390176580396	13.8280626458167	11.2268512889901	11.2268512889901	9.11339220293019	5.98583478132293	5.98583478132293	4.36220798846552	4.36220798846552	2.64264591385451	2.64264591385451	1.69384461346379	1.69384461346379	-2.23	19655.1472393	13.2075296296801	5.60713058808784	2.96254628477879	110.806546688494	13.8908768446534	6.60688196451292	11.3325319749261	5.74951183328391	0	5.62558631907799	0	4.79453718407182	0	0	5.57310453006927	38.1225957116	11.4525912829264	7.10979754127753	13.8908768446534	10.969244356107	0	0	0	13.8474743993812	13.7166795057905	46.3347164138994	0	11.4990236665678	15.0993122266781	0	11.4990236665678	0	13.7166795057905	0	0	13.8474743993812	45.1262810318748	0	10.969244356107	0	48.67	5.62558631907799	4.79453718407182	0	0	23.688925772723	5.3862242144648	18.7492691398084	12.1327341369232	25.9898615746767	0	13.8908768446534	16.0919909769463	0	11.2936910976129	0.797235344755186	1.16966335453935	0.999264928193499	6.71595739375997	1.96309634038801	4.44574786161276	1.52335270219199	0.266666666666667	19	0	4	0	0	0	1	1	2	4	0	4	4	0	0	0	2	3.1466	73.962	4.33724216831843
CHEMBL2023533	COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1OCC=C(C)C	12.5801196832877	-0.472313371336189	12.5801196832877	0.033473665700848	0.599549735416278	398.411	376.235	398.136553044	152	0	0.203372442424627	-0.50406289880413	0.50406289880413	0.203372442424627	1.06896551724138	1.82758620689655	2.48275862068966	16.5143331638718	10.0928852264375	2.18704280420937	-2.12031045314414	2.41446409667396	-2.02076741125677	5.89098102166773	0.325582485149194	2.06327990659242	1138.08643842811	21.1290275541379	16.6068770396435	16.6068770396435	13.8497743081486	8.8667880175646	8.8667880175646	6.58370205253603	6.58370205253603	4.30991955225072	4.30991955225072	2.85291728751581	2.85291728751581	-3.61	2613102.16739642	20.1327099616228	8.17945820463896	3.98526547805365	166.930595742854	28.8407945881349	23.3363737394944	28.4268377250362	5.74951183328391	0	0	4.79453718407182	0	0	0	5.57310453006927	38.1225957116	17.6961856286202	14.2195950825551	28.8407945881349	10.969244356107	0	0	0	13.8474743993812	20.826477047068	52.2042875551836	0	40.071258076991	19.6393792533007	0	28.7475591664195	0	31.0395318367494	0	0	13.8474743993812	51.1926481003364	0	22.2929432666785	0	98.36	11.1783022251844	15.0075919737532	0	28.2285154415493	23.6693571227777	5.57310453006927	26.3523292194783	18.1991012053848	19.9234945062151	0	18.6277397984535	21.7855763391508	0	12.5801196832877	20.147609824358	1.27585791183757	0.295594657192297	7.62798584866045	1.94737005301004	4.37172207196643	2.80149694387007	0.227272727272727	29	2	7	0	0	0	2	1	3	7	2	7	6	0	0	0	3	4.2334	109.2796	4.63827216398241
CHEMBL538630	COc1cc(-c2cncc(N[C@@H](C)c3ccccc3)n2)ccc1O	9.70808421875605	0.098322776485621	9.70808421875605	0.098322776485621	0.742394575481071	321.38	302.228	321.147726848	122	0	0.160651453410819	-0.504254329499281	0.504254329499281	0.160651453410819	1.08333333333333	1.875	2.625	16.4740214867215	10.0974696985293	2.09112634631828	-2.14963500692932	2.30525794452985	-2.0794901705068	5.6391763248819	0.373447987542339	1.84116277138248	821.850703299494	16.9409468209391	13.6007420380496	13.6007420380496	11.669035095596	7.68035889024448	7.68035889024448	5.45289134380275	5.45289134380275	3.77399403061443	3.77399403061443	2.45842539467779	2.45842539467779	-3.08	368719.734351321	15.8019659548806	6.99851395405808	3.45743954315017	140.537355002019	15.1601789526471	5.81786277783503	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	30.331835342308	30.6862898967724	11.605292320845	25.1974126793522	9.84339034864076	5.81786277783503	0	9.96795704189442	0	12.9655780288386	12.4265861452839	66.488075182616	0	22.7564031531133	10.0536515578064	5.81786277783503	11.4990236665678	0	22.1842819780127	0	0	18.5290295205356	60.924623690919	0	11.2573794865455	0	67.27	0	5.10652739484071	0	11.7913526624319	17.2613026059674	5.563451491697	12.6732490329745	30.592788348611	18.1991012053848	34.3412169825146	4.73686295380005	5.14594223947978	0	8.8600993638196	13.0621353808876	2.71086256903537	1.19666606776091	15.3833532619695	3.37973127676997	2.07665639248251	1.51788678112812	0.157894736842105	24	2	5	0	0	0	2	1	3	5	2	5	5	0	0	0	3	4.0309	94.1645	5
CHEMBL3753880	COc1cc(-c2n[nH]nc2-c2c[nH]c3ccccc23)cc(OC)c1OC	5.44869036600458	0.537860310918572	5.44869036600458	0.537860310918572	0.573831869872746	350.378	332.234	350.137890436	132	0	0.202801088865035	-0.492690987676695	0.492690987676695	0.202801088865035	0.846153846153846	1.53846153846154	2.23076923076923	16.5299616265429	10.0328677964859	2.19998261435559	-2.13240421858832	2.42405174972459	-1.95860927704542	5.97319480958625	0.324406328452611	1.90121511709486	1042.52974023238	18.0956473593183	14.6606239467189	14.6606239467189	12.7618814529232	8.0409455748458	8.0409455748458	5.68276950142855	5.68276950142855	4.33043980344597	4.33043980344597	3.10519894757231	3.10519894757231	-3.48	1789461.98201015	16.0136960132074	6.43681934524757	2.44755622270004	149.457242035802	19.1945673823474	11.3878559896969	11.4990236665678	5.74951183328391	0	0	0	0	15.4107487122569	0	18.1991012053848	18.1991012053848	28.2266714870881	21.3293926238326	14.2105888614001	10.9029249320811	0	20.3947272332041	0	0	21.3293926238326	42.5950459823827	0	39.7632944729426	14.2105888614001	0	17.2485354998517	0	41.7241198570367	0	0	0	42.5950459823827	0	33.417683905172	0	85.05	0	0	0	0	22.9424634947002	27.7237559103235	0	21.3293926238326	36.5286789139211	26.4610943016658	14.2105888614001	16.2892787647658	0	3.26742876915586	12.5287488977072	4.27657774079176	1.66698377820672	11.7840618722874	1.9345313681028	0	4.75238880898242	0.157894736842105	26	2	7	0	0	0	2	2	4	5	2	7	5	0	0	0	4	3.6458	98.7674	7.35654732351381
CHEMBL3752997	COc1cc(-c2n[nH]nc2-c2cc3ccccc3s2)cc(OC)c1OC	5.45025244087789	0.546904615496336	5.45025244087789	0.546904615496336	0.566835483106339	367.43	350.294	367.099062404	132	0	0.202801088898324	-0.492690987660054	0.492690987660054	0.202801088898324	0.846153846153846	1.53846153846154	2.19230769230769	32.1335326878182	10.0751112041524	2.19601688362169	-2.13132443356369	2.43029301466463	-1.9576336752797	7.21805321485574	0.324406385410117	1.86524940853672	1012.77485273021	18.0956473593183	14.5688722371828	15.3853688181105	12.7450447005176	7.94919386530967	8.76569044623739	5.58331194444641	6.66708890093324	4.14498964293561	5.26780136817778	2.92034579733457	3.9735814484347	-3.06	1747329.74523382	16.4106852715685	6.68336722883759	2.66061515932912	153.888444885199	14.2105888614001	11.3878559896969	11.4990236665678	5.74951183328391	0	0	0	0	15.4107487122569	11.3367858779347	18.1991012053848	29.6516924883112	10.2633714081661	26.2065398175339	14.2105888614001	21.4229300088686	0	15.4107487122569	0	0	21.3293926238326	42.4645694792313	0	39.0769901749469	14.2105888614001	0	17.2485354998517	11.3367858779347	36.7401413360895	0	0	0	42.4645694792313	0	31.9145988060291	0	69.26	0	0	0	0	17.2485354998517	21.8284546750952	10.0861441309339	32.6661785017673	24.2654682738464	33.6098499176418	14.2105888614001	17.5036712522219	1.68170627047115	1.04509419354161	12.6544467464187	2.35832246787604	1.69901702836272	14.1209147394546	0	0	4.77016063498657	0.157894736842105	26	1	6	0	0	0	2	2	4	6	1	7	5	0	0	0	4	4.3792	102.2937	7.46852108295774
CHEMBL1088454	COc1cc(-c2nc(-c3c[nH]c4ccccc34)co2)ccc1O	9.67551780783514	0.083016855145283	9.67551780783514	0.083016855145283	0.594695619002585	306.321	292.209	306.100442308	114	0	0.226143116481413	-0.504254307779008	0.504254307779008	0.226143116481413	1.17391304347826	2.04347826086957	2.91304347826087	16.4741642219542	10.125206419813	2.13275963593506	-2.03354258893622	2.33388396268792	-1.85179965750347	5.9406700826761	0.373269939236812	1.77273294880911	984.77687532443	15.8111903089421	12.4070761946343	12.4070761946343	11.2583514930731	7.15442877925983	7.15442877925983	5.17246071417856	5.17246071417856	3.79605401568377	3.79605401568377	2.62412816614621	2.62412816614621	-3.21	416771.796395772	13.4527386167578	5.2083755646197	2.22518711330282	131.723114825497	19.2445198066413	11.9570909904875	11.4990236665678	5.89072392202591	0	0	0	4.98397852094721	0	0	18.1991012053848	24.2654682738464	28.2266714870881	7.10979754127753	14.2605412856941	10.9029249320811	0	9.96795704189442	0	0	7.10979754127753	54.9245760464834	0	34.2105785668362	4.73686295380005	0	11.4990236665678	0	22.1842819780127	0	0	0	59.3417269835368	0	33.6144798323494	0	71.28	0	5.10652739484071	0	5.74951183328391	11.6402357553098	27.7237559103235	7.10979754127753	24.4622642010239	30.4623118454595	9.96795704189442	9.1540138908534	10.7199743744044	0	7.78097448970916	10.7686999170986	3.53697139682574	0.942207003554407	13.0291960044702	3.54958810993533	0	1.50572203733549	0.055555555555556	23	2	5	0	0	0	2	2	4	4	2	5	3	0	0	0	4	4.2041	87.4485	3.51870072666714
CHEMBL1088315	COc1cc(-c2nc(-c3cn(C)c4ccccc34)co2)ccc1OCc1ccccc1	5.95165846971486	0.472994284854473	5.95165846971486	0.472994284854473	0.339950920953695	410.473	388.297	410.163042564	154	0	0.226143119384537	-0.49284316949458	0.49284316949458	0.226143119384537	0.935483870967742	1.74193548387097	2.58064516129032	16.5139988391294	10.1245888423372	2.1521589462602	-2.11155390034552	2.35023553963138	-1.97369429144288	5.94715065132808	0.284335486190187	1.42340328804741	1335.55777028986	21.2085315344407	17.4091826122328	17.4091826122328	15.2246779882618	10.0782024028551	10.0782024028551	7.34863948659267	7.34863948659267	5.32483420425605	5.32483420425605	3.73102377927676	3.73102377927676	-3.99	26944089.3159592	19.002106862159	8.0306317182175	3.65956122965574	180.039376224261	18.4579764924448	18.5639729550004	11.4990236665678	5.89072392202591	0	0	0	4.98397852094721	0	0	48.5309365476929	29.8289197655434	35.2743434697653	7.10979754127753	13.8908768446534	10.9029249320811	0	9.55107816873857	7.04767198267719	6.60688196451292	7.10979754127753	90.8198628804885	0	34.2105785668362	9.4737259076001	0	11.4990236665678	0	16.6608757100161	13.6545539471901	0	5.563451491697	89.6735623258448	0	33.6144798323494	0	49.42	0	0	0	0	23.9966295531066	33.2872074020205	0	13.3729605369166	67.7113426672933	22.8966773563276	18.8748553656007	19.4155713431647	0	4.73648402031203	1.14545412675276	4.92883853058372	1.85196448396214	24.0099513803326	3.77460382899461	0.472994284854473	3.66413800104304	0.115384615384615	31	0	5	0	0	0	3	2	5	5	0	5	6	0	0	0	5	6.08790000000001	121.178	3.34669098706152
CHEMBL4450202	COc1cc(-c2nc(Cn3cc(CN4C(=O)c5ccc(C)cc5C4=O)nn3)cc3c2[nH]c2ccccc23)cc(OC)c1OC	12.9830199922221	-0.33241312425054	12.9830199922221	0.024795154071087	0.242135309108851	588.624	560.4	588.212117996	220	0	0.261427471298926	-0.492690997281488	0.492690997281488	0.261427471298926	0.795454545454545	1.54545454545455	2.29545454545455	16.530087245693	10.0506251476426	2.35546366032814	-2.14678637523935	2.42510156921402	-2.28788968585769	6.20955226483883	0.063999964774199	1.2539910214444	2088.34819235135	30.5344404691442	24.5423759532781	24.5423759532781	21.3760749936528	13.9472708723344	13.9472708723344	10.6223066090202	10.6223066090202	7.84396488621477	7.84396488621477	5.77081494993073	5.77081494993073	-5.71	15997102164.201	27.1430578621853	10.5305752122092	4.40511390514237	251.527377529888	19.1945673823474	5.69392799484846	11.4990236665678	5.74951183328391	11.814359458703	0	14.4889840989941	9.66578145609239	0	5.09868180830104	35.0423048611983	43.3219396104603	21.8526006382428	68.647208697978	23.7996632295438	33.6202093228651	0	29.861736611846	0	20.0132500115158	21.3293926238326	94.9387247210171	0	28.5059149863972	14.2105888614001	0	17.2485354998517	0	63.0054886943816	13.0895128118252	6.92373719969062	37.6672848329315	66.8605142562292	0	33.0632293507076	0	124.46	0	9.58907436814364	0	18.3591158646156	46.3080508788552	38.6266808424046	4.89990973085048	44.3407732675141	49.3883066789219	21.3624124933647	19.1945673823474	18.4225971143904	0	35.7042415644314	10.5999892579596	6.29537570550815	0.862893849313668	19.1067804139945	1.73116090320681	2.22140136128943	4.72222649657273	0.181818181818182	44	1	11	0	1	1	3	3	6	9	1	11	8	0	0	0	7	5.15332	163.1987	5.43533393574791
CHEMBL4211815	COc1cc(-c2nc3cc(/C=C4\SC(=O)N(CC(=O)N5CCCC5)C4=O)ccc3[nH]2)cc(OC)c1OC	12.8859265872595	-0.455755909612365	12.8859265872595	0.196004968280963	0.464781135414211	522.583	496.375	522.157305552	192	0	0.293539182665792	-0.492689973801467	0.492689973801467	0.293539182665792	1.05405405405405	1.75675675675676	2.40540540540541	32.1666672665118	10.1450829893771	2.36998737630577	-2.18302421396177	2.40717048630887	-2.40393396229443	8.18021806248247	-0.134561856306137	1.39262606184422	1400.68291775701	26.1037190488261	20.6990143408174	21.5155109217451	17.909748498464	11.7480933899222	12.5645899708499	8.63176072508107	9.62495212844217	6.36877333731498	7.27616506061929	4.45660117426818	5.29489468551947	-3.99	347201168.575996	24.693275535264	10.1719898165299	4.73714969982796	217.109931761594	24.0944771131978	12.3691609039125	11.4990236665678	11.6566915626354	11.1463914425238	0	19.2835212830659	4.98397852094721	0	0	6.06636706846161	60.5084680676205	18.6529643035221	37.2679305729552	28.5942004136156	45.9248776633328	0	19.7677765035954	0	12.841643245852	40.9636618415703	40.8004233478951	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	11.7618849493911	77.785009517041	9.58907436814364	0	18.405094737549	35.2369718561981	0	28.4972775317633	0	114.06	11.1463914425238	14.3836115522155	0	17.3570726491541	47.2426050189901	40.5835901354069	0	44.4380565984402	18.1991012053848	4.98397852094721	19.1945673823474	16.2822309768976	0.840197738539431	48.7908655572686	-0.435804617778755	2.93889614553475	1.46327810330858	9.13410275545834	3.54901158823265	1.12286809258893	4.64768699328317	0.307692307692308	37	1	10	0	2	2	2	1	3	8	1	11	7	0	2	2	5	3.9144	139.6767	5.07727454200674
CHEMBL4202441	COc1cc(-c2nc3cc(/C=C4\SC(=O)N(CC(=O)N5CCCCC5)C4=O)ccc3[nH]2)cc(OC)c1OC	12.9538278218274	-0.453151742945699	12.9538278218274	0.189338301614296	0.444733149583656	536.61	508.386	536.172955616	198	0	0.293539182665792	-0.492689973801467	0.492689973801467	0.293539182665792	1.02631578947368	1.73684210526316	2.39473684210526	32.1666673342306	10.1266209614849	2.36867952709186	-2.27432889645478	2.40723987058949	-2.43581784503859	8.18021888665689	-0.136047495815321	1.37532865565359	1417.58568510425	26.8108258300126	21.406121122004	22.2226177029317	18.409748498464	12.2480933899222	13.0645899708499	8.98531411567434	9.97850551903544	6.61877333731498	7.52616506061929	4.63337786956481	5.47167138081611	-3.99	531499934.048243	25.6508606522287	10.7816623600097	4.93088737475711	223.474873875991	24.0944771131978	12.3691609039125	11.4990236665678	11.6566915626354	11.1463914425238	0	19.2835212830659	4.98397852094721	0	0	6.06636706846161	66.9292896905465	18.6529643035221	37.2679305729552	28.5942004136156	45.9248776633328	0	19.7677765035954	0	19.262464868778	40.9636618415703	40.8004233478951	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	11.7618849493911	77.785009517041	9.58907436814364	0	24.825916360475	35.2369718561981	0	28.4972775317633	0	114.06	11.1463914425238	14.3836115522155	0	17.3570726491541	47.2426050189901	47.0044117583329	0	44.4380565984402	18.1991012053848	4.98397852094721	19.1945673823474	16.2983113093076	0.84431296487688	49.1350550046525	-0.433200451112088	2.94276113109968	1.4747801644841	9.1474659873969	4.6496583499076	1.12286809258893	4.65132078013124	0.333333333333333	38	1	10	0	2	2	2	1	3	8	1	11	7	0	2	2	5	4.3045	144.2937	4.83386602969489
CHEMBL4208063	COc1cc(-c2nc3cc(/C=C4\SC(=O)N(CC(=O)N5CCOCC5)C4=O)ccc3[nH]2)cc(OC)c1OC	12.9291364638027	-0.484401742945699	12.9291364638027	0.25417945209383	0.45198821298127	538.582	512.374	538.152220172	198	0	0.293539182756093	-0.492689973801467	0.492689973801467	0.293539182756093	1.07894736842105	1.78947368421053	2.44736842105263	32.1666673527967	10.1450804870638	2.36922335422175	-2.27501380747733	2.40707748240005	-2.46214713685219	8.1802187483341	-0.138500805596871	1.37532865565359	1419.61450554092	26.8108258300126	21.1072626312813	21.923759212209	18.409748498464	11.8254436591118	12.6419402400395	8.53702637959031	9.53021778295141	6.27379489172801	7.18118661503232	4.30282175104046	5.14111526229175	-4.03	531499934.048243	25.6125162456894	10.7570603681386	4.91700637043585	222.223476991101	28.8313400669979	12.3691609039125	11.4990236665678	11.6566915626354	11.1463914425238	0	19.2835212830659	4.98397852094721	0	0	6.06636706846161	47.6668248217684	18.6529643035221	50.481694501981	33.3310633674157	45.9248776633328	0	19.7677765035954	0	0	54.1774257705962	40.8004233478951	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	11.7618849493911	90.9987734460668	14.3259373219437	0	5.563451491697	35.2369718561981	0	28.4972775317633	0	123.29	11.1463914425238	14.3836115522155	0	17.3570726491541	60.4563689480159	27.7419468895549	0	44.4380565984402	18.1991012053848	4.98397852094721	23.9314303361474	21.5368309917209	0.819621606852189	48.8205160779707	-0.464450451112088	2.89638130432056	1.33675543037788	9.09401305964267	1.63625152741946	1.52062815340212	4.63678563273895	0.307692307692308	38	1	11	0	2	2	2	1	3	9	1	12	7	0	2	2	5	3.1508	141.2617	5.22621355501881
CHEMBL4205346	COc1cc(-c2nc3cc(/C=C4\SC(=O)N(Cc5cccc(C)c5)C4=O)ccc3[nH]2)cc(OC)c1OC	12.9955850339715	-0.29468259139619	12.9955850339715	0.250232057367778	0.310945148877907	515.591	490.391	515.1514919	188	0	0.29336821873861	-0.492689973801467	0.492689973801467	0.29336821873861	0.972972972972973	1.72972972972973	2.40540540540541	32.1666672345332	10.1235511304423	2.34582092560722	-2.12746476046497	2.40761468867319	-2.27011622592999	8.18014815313312	-0.122656019544763	1.42502508426629	1533.71135845912	26.1037190488261	20.8245264068659	21.6410229877936	17.8929117460584	11.5092741199525	12.3257707008802	8.53292012475183	9.52611152811293	6.03980283309159	6.94719455639591	4.24787987886479	5.08617339011609	-4.24	302193643.521214	24.4542233894295	10.0213510792296	4.77393405295934	217.791732893354	19.1945673823474	5.82440449799993	11.4990236665678	5.74951183328391	11.1463914425238	0	14.4889840989941	4.98397852094721	0	0	35.895286834005	60.1540135131561	5.563451491697	43.8126869788678	23.7996632295438	40.0176979339813	0	14.8678667727449	0	13.4684936056032	21.3293926238326	76.1927946051355	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	11.7618849493911	47.3436508391013	11.3392935899844	6.92373719969062	16.690354475091	59.5024401300445	0	28.4972775317633	0	93.75	0	9.58907436814364	0	17.6911478484364	27.9780765117417	45.0490923514116	4.89990973085048	27.4054127306665	61.5210408158451	4.98397852094721	19.1945673823474	16.3229803690326	0.94985618525145	35.2796945592188	-0.274731299562579	5.08795442896961	1.89248551909421	17.0956887760909	1.73052999806697	2.23182241027568	4.68371905356241	0.178571428571429	37	1	8	0	1	1	3	1	4	7	1	9	7	0	1	1	5	5.80062000000001	143.8787	5.35951856302958
CHEMBL4204692	COc1cc(-c2nc3cc(/C=C4\SC(=O)N(Cc5ccccc5)C4=O)ccc3[nH]2)cc(OC)c1OC	12.9106573128831	-0.297139129567014	12.9106573128831	0.249398724034444	0.334655003898811	501.564	478.38	501.135841836	182	0	0.293368217459297	-0.492689973801467	0.492689973801467	0.293368217459297	0.944444444444444	1.66666666666667	2.33333333333333	32.1666671666118	10.1449149135032	2.34514165742651	-2.12746147905793	2.40743864837698	-2.26934330017974	8.18014704125235	-0.122654637253832	1.43248401215636	1471.07888165472	25.233475560823	19.9018766760555	20.7183732569833	17.4990648959411	11.0985905174296	11.9150870983573	8.02946580105788	9.02265720441898	5.80014321226487	6.70753493556918	4.02080293275311	4.85909644400441	-4.24	216993198.0699	23.499473697381	9.78684276748358	4.40425143873987	211.426790778957	19.1945673823474	5.82440449799993	11.4990236665678	5.74951183328391	11.1463914425238	0	14.4889840989941	4.98397852094721	0	0	36.3982024107697	53.2302763134654	5.563451491697	43.8126869788678	23.7996632295438	40.0176979339813	0	14.8678667727449	0	6.54475640591258	21.3293926238326	76.6957101819002	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	11.7618849493911	47.3436508391013	11.3392935899844	0	11.126902983394	65.5688071985062	0	28.4972775317633	0	93.75	0	9.58907436814364	0	17.6911478484364	27.9780765117417	39.4856408597146	4.89990973085048	27.4054127306665	60.6636706846161	4.98397852094721	19.1945673823474	16.3062303734602	0.945657630829681	35.0821560143794	-0.277187837733403	3.98828585282433	1.88933531706291	18.7433975143826	1.72532166473364	0.249398724034444	4.68073807935952	0.148148148148148	36	1	8	0	1	1	3	1	4	7	1	9	7	0	1	1	5	5.49220000000001	139.1417	5.60205999132796
CHEMBL4214070	COc1cc(-c2nc3cc(/C=C4\SC(=O)NC4=O)ccc3[nH]2)cc(OC)c1OC	11.7380340135633	-0.388669741811912	11.7380340135633	0.356237327713213	0.618759510883997	411.439	394.303	411.088891644	148	0	0.290425138779724	-0.492689973801467	0.492689973801467	0.290425138779724	1	1.72413793103448	2.31034482758621	32.1666659269713	10.1451273333107	2.24615377358764	-2.12745936760515	2.40526584981714	-2.17314785992339	8.1807745600805	-0.114852628325315	1.74131406132423	1143.12821755211	20.543241116511	15.8608049534209	16.6773015343486	14.0159016483467	8.57091216279653	9.38740874372426	6.12824373372448	7.14298509648245	4.38507918354984	5.19569640107588	3.03955346361652	3.72175506127461	-3.46	5358297.55387838	18.882612122108	7.51436876799932	3.5169380726427	169.794782971901	19.1945673823474	5.82440449799993	11.4990236665678	5.74951183328391	11.1463914425238	0	14.90586297215	4.98397852094721	0	0	6.06636706846161	47.6668248217684	5.563451491697	37.2679305729552	23.7996632295438	40.0176979339813	0	15.2847456459007	0	0	21.3293926238326	40.8004233478951	0	28.6363914895486	19.5273774654065	4.79453718407182	17.2485354998517	11.7618849493911	42.4437411082508	4.79453718407182	0	5.563451491697	35.2369718561981	0	28.4972775317633	0	102.54	0	9.58907436814364	0	11.1463914425238	27.9780765117417	33.9221893680176	0	27.4054127306665	30.331835342308	15.2847456459007	14.2105888614001	16.1677543748206	0.881268222288486	31.328456913188	1.87317401737919	3.09079404663865	1.80689537333276	9.19025263587223	1.66481240547438	0	4.66325867767237	0.15	29	2	8	0	1	1	2	1	3	7	2	9	5	0	1	1	4	3.5796	110.2924	4.92190584959359
CHEMBL4206739	COc1cc(-c2nc3cc(/C=C4\SC(=O)NC4=O)ccc3[nH]2)ccc1OCC(C)C	11.7484586505088	-0.375292359456321	11.7484586505088	0.357266957807681	0.563145738097522	423.494	402.326	423.125277152	154	0	0.290425138779724	-0.492844623008576	0.492844623008576	0.290425138779724	1.13333333333333	1.96666666666667	2.66666666666667	32.166665976286	10.1570831323911	2.24531307696353	-2.12632195617683	2.32827367361012	-2.1731478866386	8.18077518281959	-0.114852753099746	1.62868260499912	1166.399080826	21.2503478976976	16.8143639825228	17.6308605634506	14.4230552910195	9.48524873340814	10.3017453143359	7.28471814814604	8.29945951090401	4.45614760678548	5.26676482431152	3.01232392063134	3.69452551828943	-3.26	7907446.09074126	20.0307199766277	8.23474918194118	4.18222665319219	177.411121971188	14.4577044285473	5.82440449799993	11.4990236665678	0	11.1463914425238	0	14.90586297215	4.98397852094721	0	0	19.9138414678429	59.6510979363914	5.563451491697	29.655217454913	19.0628002757437	40.0176979339813	0	15.2847456459007	5.91790604616139	13.8474743993812	13.7166795057905	46.8667904163567	0	22.8868796562647	14.7905145116064	4.79453718407182	11.4990236665678	11.7618849493911	34.8310279902087	4.79453718407182	5.91790604616139	19.4109258910782	41.3033389246597	0	28.4972775317633	0	93.31	0	9.58907436814364	0	11.1463914425238	34.7533526891321	33.9221893680176	0	13.1858176481114	36.3982024107697	29.132220045282	9.4737259076001	11.2978183664467	0.894544828016859	31.4300764369286	1.89591655559149	3.28993077953253	2.08512268990133	11.3476182895834	1.6831141745347	4.79640553541043	1.61278567738733	0.227272727272727	30	2	7	0	1	1	2	1	3	6	2	8	6	0	1	1	4	4.5972	117.5214	5.52578373592375
CHEMBL3805422	COc1cc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(Cl)cc2)cc(OC)c1OC	13.2714084677081	-0.224632980249713	13.2714084677081	0.224632980249713	0.228496122128899	489.959	465.767	489.145533928	178	0	0.20280107236804	-0.492690995921962	0.492690995921962	0.20280107236804	0.942857142857143	1.6	2.2	35.4956921393862	10.0380948573579	2.21027988768234	-2.13401365732582	2.41315268197441	-1.99247710189173	6.30172215685821	0.104256162895728	1.75020953612458	1323.86145413105	24.7858818036303	19.4882885945194	20.2442175405378	17.0327384007523	10.721746257137	11.0997107301462	7.43432978744562	7.87076556791761	5.26752731438759	5.51950362972708	3.54772573949173	3.67371389716147	-4.23	108795107.443734	23.9123932507252	10.7981181691509	5.30731555931768	208.065255047899	19.5273774654065	5.69392799484846	17.2822686129328	5.74951183328391	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	29.8000410956173	48.5309365476929	34.7462896483893	32.5802303902132	19.005126045472	23.071571111281	0	9.78048474344623	0	0	26.6461812278389	95.7889411267835	0	34.1933012610807	19.5273774654065	5.68738627468356	17.2485354998517	11.6009398902325	36.8931223136438	0	0	10.3579886757688	85.2028563213451	5.02263331374133	16.944765761229	0	74.61	0	4.79453718407182	0	5.78324494636494	39.0919997918355	11.3747725493671	13.1858176481114	55.5636647529802	42.4645694792313	5.31678860400633	30.9102105599337	18.1005322548959	5.93200908223506	13.2714084677081	8.44490965973756	3.17584682375028	1.16897199550707	20.3001543470331	4.75957642654297	0	4.62436872036773	0.111111111111111	35	1	7	0	0	0	3	1	4	7	1	8	9	0	0	0	4	6.02700000000001	137.2012	4.95078197732982
CHEMBL3805111	COc1cc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(F)cc2)cc(OC)c1OC	13.2325195788192	-0.334331702772654	13.2325195788192	0.272643954186613	0.255162619623146	473.504	449.312	473.175084468	178	0	0.20280107236804	-0.492690995921962	0.492690995921962	0.20280107236804	0.942857142857143	1.6	2.2	19.1421476137086	10.0380903132695	2.21031536650066	-2.1340090279302	2.41306450583251	-1.99277335714633	6.08339200367768	0.104255379770223	1.75020953612458	1323.86145413105	24.7858818036303	19.4882885945194	19.4882885945194	17.0327384007523	10.721746257137	10.721746257137	7.43432978744562	7.43432978744562	5.26752731438759	5.26752731438759	3.54772573949173	3.54772573949173	-4.59	108795107.443734	23.5642443699455	10.5608185604706	5.16445856426977	201.927524223944	19.5273774654065	11.5111488358944	17.2822686129328	5.74951183328391	0	0	4.79453718407182	9.07221798282	5.09868180830104	0	18.1991012053848	48.5309365476929	29.723656334648	32.5802303902132	23.3955410931468	11.4706312210485	0	9.78048474344623	0	0	26.6461812278389	96.5835286540881	0	34.1933012610807	19.5273774654065	10.0778013223584	17.2485354998517	0	36.8931223136438	0	5.8172208410459	10.3579886757688	85.2028563213451	0	16.944765761229	0	74.61	0	9.18495223174664	0	11.6004657874108	39.7567527527777	5.68738627468356	45.7381017574101	35.1441147806047	30.331835342308	5.31678860400633	19.3092706697012	31.1510302993598	0	13.2325195788192	7.67198827609046	2.89924545201487	0.729662828497692	18.8143819382038	4.58730788069488	0	4.58053041298596	0.111111111111111	35	1	7	0	0	0	3	1	4	7	1	8	9	0	0	0	4	5.51270000000001	132.1492	5.11350927482752
CHEMBL3805190	COc1cc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc(OC)c1OC	13.2525195788192	-0.247952596161921	13.2525195788192	0.165668297227346	0.199698367824649	471.513	446.313	471.1794209	178	0	0.20280107236804	-0.507964315890281	0.507964315890281	0.20280107236804	0.942857142857143	1.6	2.2	16.5300460097815	10.0380862556705	2.2102862148998	-2.13401303307065	2.41314959396302	-1.9924190247742	6.08341684411684	0.104254834348669	1.75020953612458	1320.25181365661	24.7858818036303	19.5575377170101	19.5575377170101	17.0327384007523	10.7563708183823	10.7563708183823	7.47431078695679	7.47431078695679	5.29061035521784	5.29061035521784	3.55926725990685	3.55926725990685	-4.72	108795107.443734	23.4385845044379	10.4755044792016	5.11327926758939	202.556222573214	24.6339048602472	11.4434398281324	17.2822686129328	5.74951183328391	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	18.1991012053848	48.5309365476929	29.723656334648	32.5802303902132	24.1116534403127	11.4706312210485	0	9.78048474344623	0	0	26.6461812278389	90.7663078130422	0	39.9428130943646	19.5273774654065	5.68738627468356	22.9980473331356	0	41.9996497084845	0	0	10.3579886757688	85.2028563213451	0	16.944765761229	0	94.84	0	9.90106457891253	0	11.5327567796488	34.0693664780942	11.3747725493671	27.4054127306665	53.4768038073484	30.331835342308	5.31678860400633	19.3092706697012	18.0632463752663	0	13.2525195788192	17.1682794640536	3.04149758605022	1.28365123867658	19.5784934627446	4.67590313284532	0	4.60307582821087	0.111111111111111	35	2	8	0	0	0	3	1	4	8	2	8	9	0	0	0	4	5.0792	133.856	5.33724216831843
CHEMBL3751943	COc1cc(-c2nn(C)nc2-c2cc3ccccc3s2)cc(OC)c1OC	5.48389402251055	0.551900363795656	5.48389402251055	0.551900363795656	0.513114850423913	381.457	362.305	381.114712468	138	0	0.202801088907418	-0.492690987655507	0.492690987655507	0.202801088907418	0.851851851851852	1.51851851851852	2.14814814814815	32.1335327547272	10.0750990616508	2.20521498480861	-2.13157581328171	2.43220850818873	-1.96212489400983	7.21806068125986	0.324400926562952	1.90590947551106	1058.81319286282	18.9658908473214	15.5160858326827	16.3325824136104	13.1388915506349	8.34919386530967	9.16569044623739	5.94914786579643	7.03292482228325	4.31082556428563	5.43363728952779	3.08333745433913	4.13175438802689	-3.06	2417189.45168788	17.3586437567274	6.9223019456576	2.99633099313932	160.463358486191	14.2105888614001	11.3878559896969	11.4990236665678	5.74951183328391	0	0	0	0	14.9938698391011	11.3367858779347	18.1991012053848	29.6516924883112	17.3110433908433	26.2065398175339	14.2105888614001	21.4229300088686	0	14.9938698391011	7.04767198267719	0	21.3293926238326	42.4645694792313	0	39.0769901749469	14.2105888614001	0	17.2485354998517	11.3367858779347	36.3232624629337	7.04767198267719	0	0	42.4645694792313	0	31.9145988060291	0	58.4	0	0	0	0	17.2485354998517	21.8284546750952	10.0861441309339	37.4626847242664	31.3131402565236	28.3964648219869	14.2105888614001	17.6043716018062	1.69707664084152	2.64459603594524	10.3967475463683	2.44568357898715	1.71818511226294	14.2169479027199	0	0	6.60972491440204	0.2	27	0	6	0	0	0	2	2	4	7	0	7	5	0	0	0	4	4.3896	106.914	7.11350927482752
CHEMBL1254245	COc1cc(-c2nnc(-c3c[nH]c4ccc(Br)cc34)s2)cc(OC)c1OC	5.43197924258215	0.550895920224023	5.43197924258215	0.550895920224023	0.459818975521581	446.326	430.198	445.009574472	138	0	0.202802134608977	-0.492690465224431	0.492690465224431	0.202802134608977	0.925925925925926	1.62962962962963	2.2962962962963	79.9187312413643	10.1615769681739	2.17721895879998	-2.12509701757185	2.42551679550646	-1.95148744976909	9.10302617752778	0.324417101046917	1.79376199026525	1097.54113200514	18.9658908473214	14.8694864410024	17.2719795610448	13.1388915506349	8.05164610883728	9.66114095932236	5.71863825435186	7.61183459050946	4.21087977382101	5.70974452299982	2.92307559182853	4.14514415505157	-2.58	2492801.42330823	17.8149472266247	7.20552267005448	3.14849290122021	167.787538922436	19.1945673823474	10.0152473937055	11.4990236665678	5.74951183328391	0	0	0	0	0	10.1973636166021	27.2667297758841	30.331835342308	32.6993910029205	21.3293926238326	14.2105888614001	38.1696547079651	0	15.1813421375493	0	0	21.3293926238326	41.0013984297535	0	38.3906858769512	14.2105888614001	0	17.2485354998517	27.2667297758841	36.5107347613819	0	0	0	41.0013984297535	0	32.0450753091806	0	69.26	0	0	0	0	17.2485354998517	36.517794825013	11.3367858779347	21.3293926238326	30.4623118454595	37.1776531039602	14.2105888614001	17.2640944448194	5.03168382756177	3.27598571218611	11.4601583026461	2.9254624467377	1.7168678023449	9.85189939427861	1.95494855967078	0	4.76889950975459	0.157894736842105	27	1	6	0	0	0	2	2	4	6	1	8	5	0	0	0	4	5.1417	109.9937	4.02045162529591
CHEMBL1254246	COc1cc(-c2nnc(-c3c[nH]c4ccc(Br)cc34)s2)ccc1OCc1ccccc1	5.96225086172271	0.481771465735592	5.96225086172271	0.481771465735592	0.286530902393148	492.398	474.254	491.030309916	154	0	0.161210708832361	-0.492844773799378	0.492844773799378	0.161210708832361	0.935483870967742	1.7741935483871	2.61290322580645	79.9187313028789	10.1664668730157	2.14826733308281	-2.11239924953138	2.37681074021613	-1.97289376225123	9.1030278337478	0.28438699833805	1.41469929243858	1347.73010294422	21.2085315344407	16.6324465468628	19.0349396669052	15.2078412358562	9.667270843722	11.2767656942071	6.9445352789403	8.83773161509789	4.94694164278284	6.44580639196165	3.37369583442276	4.60488021429089	-3.16	26294864.4344501	19.7828171005783	8.52861111872543	4.06349694725536	191.366145784596	14.4577044285473	16.6221293582184	11.4990236665678	0	0	0	0	0	0	10.1973636166021	57.5985651181921	41.9616539024667	32.6993910029205	7.10979754127753	9.4737259076001	38.1696547079651	0	15.1813421375493	0	6.60688196451292	7.10979754127753	82.9630523322202	0	32.6411740436673	9.4737259076001	0	11.4990236665678	27.2667297758841	22.2911396788268	6.60688196451292	0	5.563451491697	77.3996008405232	0	32.0450753091806	0	60.03	0	0	0	0	18.1059056310807	42.08124631671	0	18.4465834192123	66.8605142562292	37.1776531039602	9.4737259076001	12.5583635141585	5.08941868159098	3.29764105339612	11.6470134229847	4.14612057179769	1.363450549871	22.0488357516423	1.97470579107574	0.481771465735592	1.64267919774732	0.083333333333333	31	1	5	0	0	0	3	2	5	5	1	7	6	0	0	0	5	6.7035	127.6637	5.1249387366083
CHEMBL1254058	COc1cc(-c2nnc(-c3c[nH]c4ccccc34)s2)cc(OC)c1OC	5.42401608831217	0.555664247435532	5.42401608831217	0.555664247435532	0.566835483106339	367.43	350.294	367.099062404	132	0	0.202802134608977	-0.492690465224431	0.492690465224431	0.202802134608977	0.884615384615385	1.57692307692308	2.26923076923077	32.1335749825302	10.1615906637349	2.17493152767869	-2.12508671538274	2.42382754100361	-1.95148742646578	7.1757384174465	0.32441710271593	1.78887141918103	1045.77485273021	18.0956473593183	14.5688722371828	15.3853688181105	12.7450447005176	7.95198026980971	8.76847685073744	5.57431630961155	6.55183711697745	4.15632981110578	5.16194292156755	2.90174983037771	3.76273313314327	-3.06	1772992.9828817	16.4106852715685	6.68336722883759	2.66061515932912	153.919991316794	19.1945673823474	10.0152473937055	11.4990236665678	5.74951183328391	0	0	0	0	0	10.1973636166021	29.5358870833196	18.1991012053848	28.2266714870881	21.3293926238326	14.2105888614001	22.2397108100158	0	15.1813421375493	0	0	21.3293926238326	42.5950459823827	0	38.3906858769512	14.2105888614001	0	17.2485354998517	11.3367858779347	36.5107347613819	0	0	0	42.5950459823827	0	32.0450753091806	0	69.26	0	0	0	0	17.2485354998517	32.0450753091806	11.3367858779347	21.3293926238326	36.5286789139211	21.2477092060109	14.2105888614001	16.2226970203764	1.51623370181406	3.26959682329722	11.4926429492826	2.97862859900107	1.73287579897789	11.8832101171189	1.96244855967078	0	4.77499976379441	0.157894736842105	26	1	6	0	0	0	2	2	4	6	1	7	5	0	0	0	4	4.3792	102.2937	4.53313237964589
CHEMBL1254151	COc1cc(-c2nnc(-c3c[nH]c4ccccc34)s2)ccc1OCc1ccccc1	5.95549817708541	0.486176630168229	5.95549817708541	0.486176630168229	0.374134412922501	413.502	394.35	413.119797848	148	0	0.161210708832361	-0.492844773799378	0.492844773799378	0.161210708832361	0.866666666666667	1.66666666666667	2.53333333333333	32.1335752251566	10.1673297842244	2.14366424456354	-2.11238985763131	2.37129487104984	-1.97289375856581	7.17571132511876	0.284386999960286	1.40734679219796	1294.32625584323	20.3382880464376	16.3318323430432	17.1483289239709	14.8139943857389	9.56760500469443	10.3841015856222	6.80021333419998	7.77773414156589	4.89239168006761	5.89800479052938	3.35237007297194	4.2224691923826	-3.64	18704007.3088801	18.3924832792611	8.00433524870305	3.53063042144252	177.498598178955	14.4577044285473	16.6221293582184	11.4990236665678	0	0	0	0	0	0	10.1973636166021	59.8677224256276	29.8289197655434	28.2266714870881	7.10979754127753	9.4737259076001	22.2397108100158	0	15.1813421375493	0	6.60688196451292	7.10979754127753	84.5566998848494	0	32.6411740436673	9.4737259076001	0	11.4990236665678	11.3367858779347	22.2911396788268	6.60688196451292	0	5.563451491697	78.9932483931524	0	32.0450753091806	0	60.03	0	0	0	0	18.1059056310807	37.6085268008776	0	18.4465834192123	66.8605142562292	27.3140762744725	9.4737259076001	11.5145581996379	1.55522257681258	3.29125216450723	11.6794980696212	4.20240085860377	1.37383871179326	24.1033780783584	1.98220579107574	0.486176630168229	1.64480225275499	0.083333333333333	30	1	5	0	0	0	3	2	5	5	1	6	6	0	0	0	5	5.941	119.9637	4.65169513695184
CHEMBL1761342	COc1cc(-c2nnc(Nc3ccc(C)cc3)s2)cc(OC)c1OC	5.39033395758677	0.552101068666691	5.39033395758677	0.552101068666691	0.710108190722072	357.435	338.283	357.114712468	130	0	0.209922989834949	-0.492690465197085	0.492690465197085	0.209922989834949	0.88	1.52	2.08	32.1335843058329	10.1616735184439	2.16160777564714	-2.12516407764327	2.41724083431097	-1.95149545008824	7.18065159226168	0.324417123064657	1.89761082643503	837.252892281514	17.8111903089421	14.4915219679931	15.3080185489209	12.1388915506349	7.61864693647638	8.4351435174041	5.31740766222365	6.29492846958956	3.63951413362999	4.527276113894	2.35532900066238	3.10635570202108	-2.8	675299.088972028	17.0370329895499	7.39582093635648	3.66146061730477	149.943970662049	19.5273774654065	5.00762369685276	11.4990236665678	10.8810703131232	0	0	0	0	0	10.1973636166021	29.0329715065549	31.1892054735371	11.2508377663806	21.3293926238326	14.2105888614001	22.1557306324576	0	10.1973636166021	0	6.92373719969062	26.6461812278389	41.9616539024667	0	27.8196106884015	19.5273774654065	10.8189447545229	17.2485354998517	11.3367858779347	31.5267562404347	0	6.92373719969062	5.563451491697	36.3982024107697	0	10.5710751885498	0	65.5	0	0	0	0	22.380093979691	16.2584614632333	16.9002373696317	21.3293926238326	36.3982024107697	22.437889420299	14.2105888614001	16.1286508571477	1.45158966364323	0	13.2012717046695	3.0306239433823	1.71894137268953	11.8270811226746	0	2.05286002189429	4.75564798056553	0.222222222222222	25	1	6	0	0	0	2	1	3	7	1	7	6	0	0	0	3	4.28292	99.4627	4.69464863055338
CHEMBL1761336	COc1cc(-c2nnc(Nc3ccc(Cl)cc3)s2)ccc1O	9.62354748145874	0.092850027684881	9.62354748145874	0.092850027684881	0.744044247145183	333.8	321.704	333.033875304	112	0	0.209922983941967	-0.504254324120584	0.504254324120584	0.209922983941967	1.13636363636364	1.90909090909091	2.63636363636364	35.4956917784116	10.1846113797639	2.09787963753436	-2.03670221691259	2.33901172973065	-1.87876591907566	7.18062049385471	0.373459315291174	1.82522480894528	789.736586423896	15.526733258566	11.5775537247642	13.1499792517104	10.6521983431904	6.38982443267271	7.58428548660967	4.430888254545	5.84484484238289	2.94716385218936	4.08690214779285	1.85775074312532	2.74388141879886	-2.31	158078.112835305	14.6199273619792	6.20970816543705	3.12808329113492	135.719553838924	15.1601789526471	5.00762369685276	11.4990236665678	5.13155847983933	0	0	0	0	0	10.1973636166021	22.9377257681672	42.4645694792313	16.2734710801219	7.10979754127753	9.84339034864076	33.7566705226901	0	10.1973636166021	0	0	12.4265861452839	47.4872027929726	0	22.0700988551176	10.0536515578064	10.8189447545229	11.4990236665678	22.9377257681672	22.4136885527203	0	0	0	42.4645694792313	5.02263331374133	10.5710751885498	0	67.27	0	5.10652739484071	0	5.74951183328391	15.9037036268646	16.2584614632333	18.4465834192123	30.331835342308	12.1327341369232	15.5141522206084	16.3378028440326	5.09909217586422	7.26125181280433	0	23.1299836928077	1.71453037079029	0.495544871054327	12.4043067888568	0	0	1.50640139893345	0.066666666666667	22	2	5	0	0	0	2	1	3	6	2	7	4	0	0	0	3	4.3163	88.2965	3.19743150168604
CHEMBL1761341	COc1cc(-c2nnc(Nc3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC	10.7165072366885	-0.447139978105714	10.7165072366885	0.02400528653276	0.479658151817874	388.405	372.277	388.084140612	140	0	0.269075456688336	-0.492690465197085	0.492690465197085	0.269075456688336	1	1.62962962962963	2.14814814814815	32.1335844760592	10.1616739554552	2.163953757173	-2.12513618090425	2.41767370224178	-1.95149760845503	7.18065563275666	-0.384428798995386	1.85769093684749	933.207660049916	19.3885405781318	14.7552321444208	15.5717287253485	13.0495751531579	7.70740210589647	8.52389868682419	5.25536606786623	6.23288687523214	3.66607050947453	4.55383248973855	2.38491405713575	3.13594075849444	-3.4	1649658.24535204	18.3928466796875	7.8714324106423	3.8983383194589	158.232004270153	19.5273774654065	5.00762369685276	11.4990236665678	10.8810703131232	5.68738627468356	0	10.1143182687656	0	0	10.1973636166021	11.3367858779347	24.2654682738464	23.3835719033038	26.2527036726503	19.1338999102178	27.8431169071412	0	10.1973636166021	0	0	26.6461812278389	46.5125206795352	0	27.8196106884015	19.5273774654065	16.5063310292065	17.2485354998517	11.3367858779347	36.4500672892523	0	10.1143182687656	0	36.3982024107697	0	10.5710751885498	0	108.64	4.92331104881767	10.1143182687656	0	5.68738627468356	33.0751039512274	5.563451491697	30.5793175561355	38.4850633564015	0	15.5141522206084	14.2105888614001	16.026111174608	1.32401764718233	10.2693672585828	23.2820067065382	1.46098819192836	1.53828686236469	9.63819223378567	0	0	4.62769659167664	0.176470588235294	27	1	9	0	0	0	2	1	3	9	1	10	7	0	0	0	3	3.8827	101.3801	4.14630178822383
CHEMBL1761340	COc1cc(-c2nnc(Nc3ccccc3)s2)cc(OC)c1OC	5.37914340312699	0.551758640439647	5.37914340312699	0.551758640439647	0.730319138043599	343.408	326.272	343.099062404	124	0	0.209922987436503	-0.492690465197085	0.492690465197085	0.209922987436503	0.875	1.54166666666667	2.125	32.1335842401401	10.16167405475	2.16117152899682	-2.1251278177656	2.4170194565677	-1.95149439551927	7.18064869825906	0.324417130615924	1.92019527256957	795.953019238914	16.9409468209391	13.5688722371828	14.3853688181105	11.7450447005176	7.20796333395342	8.02445991488114	4.81740766222365	5.79492846958956	3.36173635585221	4.24949833611622	2.23992065237407	2.99094735373277	-2.8	473021.807970824	16.0717300832342	7.18194514100536	3.25536332179931	143.579028547653	19.5273774654065	5.00762369685276	11.4990236665678	10.8810703131232	0	0	0	0	0	10.1973636166021	29.5358870833196	24.2654682738464	11.2508377663806	21.3293926238326	14.2105888614001	22.1557306324576	0	10.1973636166021	0	0	26.6461812278389	42.4645694792313	0	27.8196106884015	19.5273774654065	10.8189447545229	17.2485354998517	11.3367858779347	31.5267562404347	0	0	0	42.4645694792313	0	10.5710751885498	0	65.5	0	0	0	0	22.380093979691	16.2584614632333	11.3367858779347	21.3293926238326	42.4645694792313	15.5141522206084	14.2105888614001	16.0966443004159	1.44739110922147	0	13.1305181038465	1.81315157866024	1.71771893221884	13.5445734485192	0	0	4.75000252711788	0.176470588235294	24	1	6	0	0	0	2	1	3	7	1	7	6	0	0	0	3	3.9745	94.7257	4.08724669632868
CHEMBL1761334	COc1cc(-c2nnc(Nc3ccccc3)s2)ccc1O	9.61193790666235	0.104999381180388	9.61193790666235	0.104999381180388	0.769207043747179	299.355	286.251	299.072847656	106	0	0.209922971555214	-0.504254324120584	0.504254324120584	0.209922971555214	1.0952380952381	1.9047619047619	2.66666666666667	32.1335840233545	10.1846113964475	2.09619316620372	-2.03592211906795	2.33746769590357	-1.87466944860348	7.18060887996918	0.373459316774395	1.84601119421098	743.684472970021	14.6564897705629	11.2769395209446	12.0934361018723	10.2583514930731	6.29015859364514	7.10665517457287	4.29002063349863	5.26754144086454	2.87673125007517	3.76449323033918	1.84601498266881	2.6061575006726	-2.6	110627.212605453	13.3861591695502	5.80230113072803	2.95017301038062	125.416287612042	15.1601789526471	5.00762369685276	11.4990236665678	5.13155847983933	0	0	0	0	0	10.1973636166021	29.5358870833196	30.331835342308	11.2508377663806	7.10979754127753	9.84339034864076	22.1557306324576	0	10.1973636166021	0	0	12.4265861452839	48.5309365476929	0	22.0700988551176	10.0536515578064	10.8189447545229	11.4990236665678	11.3367858779347	22.4136885527203	0	0	0	48.5309365476929	0	10.5710751885498	0	67.27	0	5.10652739484071	0	5.74951183328391	10.8810703131232	16.2584614632333	18.4465834192123	18.1991012053848	30.331835342308	15.5141522206084	4.73686295380005	5.10039340312699	1.43533919123205	0	22.5541891821726	1.81180403334173	0.521914712255171	14.8944928238025	0	0	1.51519998740237	0.066666666666667	21	2	5	0	0	0	2	1	3	6	2	6	4	0	0	0	3	3.6629	83.2865	4.52287874528034
CHEMBL3907173	COc1cc(-c2nnc(SCC(=O)C3CC3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC	12.3296716475117	0.210951122408484	12.3296716475117	0.210951122408484	0.411754019765741	468.579	440.355	468.183126376	174	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	1.03030303030303	1.66666666666667	2.18181818181818	32.1665561450322	10.1333193401252	2.2967867639835	-2.16188807381661	2.41680032531885	-2.08798416581382	7.9937157961066	-0.117237311970499	1.79753912584981	1114.86114091833	23.5348049480737	19.4928680622062	20.3093646431339	15.9602587556809	10.6549015591868	11.6405001188403	7.99569287928074	8.93819152014047	5.55680962522262	6.50808772305943	3.55201846667812	4.47861600206245	-3.2	45355762.9040147	22.9748958953004	9.74151012762382	4.77760552840421	197.401164444102	19.1104985922506	5.78324494636494	22.4798646463884	5.74951183328391	0	0	9.36163683186318	0	0	10.1973636166021	11.7618849493911	49.2398456566217	36.9514740525799	27.0822462305794	19.005126045472	23.2325161704396	0	14.7644632643934	5.91790604616139	17.9980797276727	46.0774999267842	36.3982024107697	0	34.3237777642322	19.1104985922506	5.68738627468356	17.2485354998517	11.7618849493911	61.7252984066921	4.79453718407182	5.91790604616139	12.841643245852	41.5546388925904	0	17.0752422643805	0	78.71	0	4.79453718407182	0	11.7011509925263	33.9822300864191	29.7798672869161	11.7618849493911	21.3293926238326	59.9605557547659	10.1973636166021	14.2105888614001	18.4817027375765	1.4140826824557	14.3713556339698	9.5733902851264	2.73986377813037	3.05186241963833	11.8152849164357	1.98962086973277	0	8.72950334360112	0.375	33	0	8	1	0	1	2	1	3	9	0	9	10	1	0	1	4	4.0973	129.233	4.33799812061008
CHEMBL3823930	COc1cc(-c2nnc(SCC(=O)NCCc3ccc(C)cc3)n2N)cc(OC)c1OC	12.2091894905126	-0.097733677390964	12.2091894905126	0.097733677390964	0.352549002714029	457.556	430.34	457.178375344	170	0	0.229991061363455	-0.49268995402457	0.49268995402457	0.229991061363455	1.0625	1.71875	2.3125	32.1665561606998	10.1081831310848	2.18910580230618	-2.13401527169817	2.40438217658402	-2.27188096704063	7.99353205785237	-0.118025262762829	1.60996767132363	1043.67828960526	23.087211190881	18.5456544667062	19.3621510476339	15.4602587556809	9.92339472809813	10.9089932877516	6.96442505396842	7.90692369482815	4.77627260886572	5.7193437697547	3.06463693964291	3.75100635903732	-3.4	16402743.2214636	23.2670511341792	10.7610130265159	5.44162619086267	190.777166599491	25.3700477356727	0	17.3234281645677	16.8131280444561	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	41.5908047149345	31.0407444512369	12.1082078976096	27.0822462305794	19.005126045472	17.6690646787426	0	20.1902546615038	0	18.5009953044373	39.4696729067582	47.5251053941637	0	28.6363914895486	25.3700477356727	0	17.2485354998517	11.7618849493911	54.407648423341	11.2153588069978	6.92373719969062	11.126902983394	41.5546388925904	0	11.3878559896969	0	113.52	0	4.79453718407182	0	11.6600333360983	40.3375843772819	6.42082162292601	48.8942829975131	12.1327341369232	6.92373719969062	39.7796204944549	20.0532591316664	17.4413576441262	1.2115362905059	12.2091894905126	11.6051192731118	3.03715015746672	8.10836435206177	11.7330046843762	0.772858818557564	2.61158037264821	4.60317224996639	0.318181818181818	32	3	9	0	0	0	2	1	3	9	2	10	10	0	0	0	3	2.44412	123.8811	4.38447077636287
CHEMBL3823905	COc1cc(-c2nnc(SCC(=O)NCCc3ccc(F)cc3)n2N)cc(OC)c1OC	12.9374850545587	-0.286130716561061	12.9374850545587	0.119053499677598	0.3492415702582	461.519	437.327	461.153303468	170	0	0.229991061363614	-0.49268995402457	0.49268995402457	0.229991061363614	1.09375	1.75	2.34375	32.1665561967009	10.142639763024	2.18918879875108	-2.13400581808071	2.40438143860543	-2.27191706253953	7.99353180835062	-0.118025805678177	1.60996767132363	1049.54711933692	23.087211190881	17.9236189397154	18.7401155206432	15.4602587556809	9.61237696460274	10.5979755242562	6.60529267501478	7.54779131587452	4.56892743320213	5.5119985940911	2.96096435181111	3.64733377120552	-3.47	16402743.2214636	23.1985363899207	10.7124780715224	5.41104204699596	188.57775988802	25.3700477356727	5.8172208410459	17.3234281645677	16.8131280444561	0	0	4.79453718407182	9.06651748857023	0	10.1973636166021	23.8946190863143	36.2497413884695	12.1082078976096	27.0822462305794	23.3955410931468	17.6690646787426	0	20.1902546615038	0	11.5772581047467	39.4696729067582	47.7788747435126	0	28.6363914895486	25.3700477356727	4.39041504767482	17.2485354998517	11.7618849493911	54.407648423341	11.2153588069978	5.8172208410459	5.563451491697	41.5546388925904	0	11.3878559896969	0	113.52	0	9.18495223174664	0	17.4772541771442	46.7584060002079	17.3253364410881	38.1382292016512	24.2654682738464	0	15.5141522206084	20.0532591316664	30.289682204453	1.16194951364639	12.1491894905126	11.4035874029673	1.55661420736112	7.56689406176272	9.60279635104291	0.606192151890897	0.441496696959949	4.55493125273647	0.285714285714286	32	3	9	0	0	0	2	1	3	9	2	11	10	0	0	0	3	2.2748	119.1021	4.25142438306901
CHEMBL3824090	COc1cc(-c2nnc(SCC(=O)NCCc3ccccc3)n2N)cc(OC)c1OC	12.1550742641752	-0.098826784386849	12.1550742641752	0.098826784386849	0.361916654908644	443.529	418.329	443.16272528	164	0	0.229991061363437	-0.49268995402457	0.49268995402457	0.229991061363437	1.06451612903226	1.74193548387097	2.35483870967742	32.1665560931044	10.1445404984702	2.18892329602456	-2.13399963986187	2.40431376167461	-2.27173911397503	7.99353121519718	-0.118024910388676	1.62951605194785	1000.85960476877	22.2169677028779	17.6230047358958	18.4395013168236	15.0664119055635	9.51271112557517	10.4983096852287	6.46442505396841	7.40692369482815	4.49849483108794	5.44156599197692	2.95456851311319	3.6409379325076	-3.4	11528491.0556638	22.288915266618	10.5757091897401	5.39966187658496	184.412224485094	25.3700477356727	0	17.3234281645677	16.8131280444561	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	42.0937202916992	24.1170072515462	12.1082078976096	27.0822462305794	19.005126045472	17.6690646787426	0	20.1902546615038	0	11.5772581047467	39.4696729067582	48.0280209709283	0	28.6363914895486	25.3700477356727	0	17.2485354998517	11.7618849493911	54.407648423341	11.2153588069978	0	5.563451491697	47.621005961052	0	11.3878559896969	0	113.52	0	4.79453718407182	0	11.6600333360983	40.3375843772819	6.42082162292601	43.3308315058161	12.1327341369232	30.331835342308	15.5141522206084	20.0532591316664	17.422292833739	1.20958036764088	12.1550742641752	11.5747576439193	1.81556167523716	8.09528588664753	13.4556178465058	0.77341437411312	0.56489049892518	4.6001912757635	0.285714285714286	31	3	9	0	0	0	2	1	3	9	2	10	10	0	0	0	3	2.1357	119.1441	4.09436599867305
CHEMBL3823169	COc1cc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)n2N)cc(OC)c1OC	12.2051205604715	-0.122304675543312	12.2051205604715	0.122304675543312	0.382856227443364	443.529	418.329	443.16272528	164	0	0.230246327186759	-0.49268995402457	0.49268995402457	0.230246327186759	1.06451612903226	1.70967741935484	2.29032258064516	32.1665560933398	10.1445366992891	2.18921190048669	-2.13402932677115	2.40437755779703	-2.24584986613529	7.99353020111884	-0.118230211438532	1.67270760111592	1027.41880949253	22.3801044096945	17.8385476855197	18.6550442664474	14.9602587556809	9.42339472809813	10.4089932877516	6.64120174926505	7.58370039012479	4.53010996715115	5.47318112804013	2.87021091636061	3.55658033575502	-3.4	10138055.5665387	22.288915266618	10.0733727810651	5.20717612959992	184.412224485094	25.3700477356727	0	17.3234281645677	16.8131280444561	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	41.5908047149345	24.6199228283108	12.1082078976096	27.0822462305794	19.005126045472	17.6690646787426	0	20.1902546615038	0	18.6249300874239	32.9249165008456	47.5251053941637	0	28.6363914895486	25.3700477356727	0	17.2485354998517	11.7618849493911	47.8628920174284	11.3392935899844	6.92373719969062	11.126902983394	41.5546388925904	0	11.3878559896969	0	113.52	0	4.79453718407182	0	11.6600333360983	40.3375843772819	5.563451491697	43.3308315058161	12.1327341369232	31.1892054735371	15.5141522206084	20.0532591316664	17.4194439898231	1.20091949588477	12.2051205604715	11.5549708698968	2.85335107684611	8.04789252081628	11.4686996273152	0	2.48611477216589	4.59682042011368	0.285714285714286	31	3	9	0	0	0	2	1	3	9	2	10	9	0	0	0	3	2.40162	119.0141	4.03245202378114
CHEMBL3823710	COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2N)cc(OC)c1OC	12.2191957368383	-0.16556572996508	12.2191957368383	0.137365600752596	0.415059539751685	429.502	406.318	429.147075216	158	0	0.234352710636743	-0.49268995402457	0.49268995402457	0.234352710636743	1.06666666666667	1.7	2.26666666666667	32.1665560264581	10.1445410109281	2.18966159205007	-2.13401960388066	2.40453251440151	-2.16068871977952	7.9937274937961	-0.113362375186578	1.74257835037862	1011.17124723662	21.6729976285079	17.1314409043331	17.9479374852608	14.4602587556809	8.96628794691158	9.95188650656507	6.29307520280273	7.23557384366246	4.25515004814706	5.19822120903604	2.74656985142266	3.4030459818498	-3.4	6109289.36417513	21.3122597682038	9.39849062098086	4.59593446846194	178.047282370698	25.3700477356727	0	17.3234281645677	16.8131280444561	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	29.4580705780113	31.1892054735371	11.2508377663806	27.0822462305794	19.005126045472	23.3564509534262	0	14.8734660574975	0	12.0801736815113	38.241705104852	41.9616539024667	0	28.6363914895486	25.3700477356727	5.68738627468356	17.2485354998517	11.7618849493911	47.8628920174284	4.79453718407182	6.92373719969062	5.563451491697	41.5546388925904	0	11.3878559896969	0	113.52	0	4.79453718407182	0	11.6600333360983	33.7928279713693	11.2508377663806	37.7673800141191	12.1327341369232	31.1892054735371	15.5141522206084	20.0532591316664	17.3941754035922	1.18572788065844	12.2191957368383	11.4776436262933	2.49251288964069	7.95537604176946	11.0319606101268	0	1.98720433550522	4.58953680890898	0.25	30	3	9	0	0	0	2	1	3	9	2	10	8	0	0	0	3	2.72392	115.7971	4.36602684421033
CHEMBL3824258	COc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2N)cc(OC)c1OC	12.1342680157499	-0.168022268135904	12.1342680157499	0.138375379664161	0.425924796768452	415.475	394.307	415.131425152	152	0	0.234352708237692	-0.49268995402457	0.49268995402457	0.234352708237692	1.06896551724138	1.72413793103448	2.31034482758621	32.1665559588775	10.1445411430776	2.18935244149771	-2.13397644113975	2.40444392056246	-2.16012022905613	7.99372659406048	-0.113361770992474	1.76248285923638	968.514618601849	20.8027541405049	16.2087911735227	17.0252877544505	14.0664119055635	8.55560434438862	9.54120290404211	5.79307520280273	6.73557384366246	3.97737227036928	4.92044343125826	2.63116150313435	3.28763763356149	-3.4	4282550.62217348	20.3372400756144	9.19569384413004	4.5413031849528	171.682340256301	25.3700477356727	0	17.3234281645677	16.8131280444561	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	29.9609861547759	24.2654682738464	11.2508377663806	27.0822462305794	19.005126045472	23.3564509534262	0	14.8734660574975	0	5.15643648182071	38.241705104852	42.4645694792313	0	28.6363914895486	25.3700477356727	5.68738627468356	17.2485354998517	11.7618849493911	47.8628920174284	4.79453718407182	0	0	47.621005961052	0	11.3878559896969	0	113.52	0	4.79453718407182	0	11.6600333360983	33.7928279713693	5.68738627468356	37.7673800141191	12.1327341369232	30.331835342308	15.5141522206084	20.0532591316664	17.3696679625438	1.18257716049383	12.1342680157499	11.4283424495427	1.36158733967082	7.93622777083345	12.6682167281274	0	0	4.58577923970483	0.210526315789474	29	3	9	0	0	0	2	1	3	9	2	10	8	0	0	0	3	2.4155	111.0601	4.42193411616391
CHEMBL3823504	COc1cc(-c2nnc(SCC(=O)Nc3ccccc3F)n2N)cc(OC)c1OC	13.648692593624	-0.511547930535956	13.648692593624	0.028846842558062	0.411619843379229	433.465	413.305	433.12200334	158	0	0.234431483192365	-0.49268995402457	0.49268995402457	0.234431483192365	1.13333333333333	1.8	2.4	32.1665560625241	10.1445411248282	2.1914056783968	-2.13405123865638	2.40460527705485	-2.16679739337066	7.99372763642705	-0.113385827378004	1.76281734444326	1034.14918637894	21.6729976285079	16.5094053773423	17.3259019582701	14.4770955080865	8.6612532475599	9.64685180721339	5.9068960770739	6.84939471793363	4.06777184671498	5.01084300760396	2.66147210615338	3.31794823658053	-3.47	6229612.06755993	21.2439532132317	9.35174602504966	4.40439291766271	175.847875659227	25.3700477356727	5.8172208410459	17.3234281645677	16.8131280444561	0	0	4.79453718407182	9.06651748857023	0	10.1973636166021	23.8946190863143	24.2654682738464	5.563451491697	32.7696325052629	23.3955410931468	23.3564509534262	0	14.8734660574975	0	5.15643648182071	38.241705104852	42.2154232518156	0	28.6363914895486	25.3700477356727	10.0778013223584	17.2485354998517	11.7618849493911	47.8628920174284	4.79453718407182	5.8172208410459	0	41.5546388925904	0	11.3878559896969	0	113.52	11.7244005703974	9.18495223174664	0	11.4402398814304	33.7928279713693	11.7618849493911	38.1382292016512	24.2654682738464	0	15.5141522206084	20.0532591316664	30.8892219015278	1.06598607961703	12.1198235713054	10.9270690389439	0.692208704837639	6.82919313812886	9.29593965057549	0	0	4.51389124839719	0.210526315789474	30	3	9	0	0	0	2	1	3	9	2	11	8	0	0	0	3	2.5546	111.0181	4.4358075393738
CHEMBL3824298	COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC	12.3888976453795	-0.007096342209978	12.3888976453795	0.007096342209978	0.341011192904313	414.487	392.311	414.136176184	152	0	0.21001506007652	-0.49268995402457	0.49268995402457	0.21001506007652	1.03448275862069	1.6551724137931	2.20689655172414	32.1665558931191	10.1094349438851	2.19140702815883	-2.13384984377436	2.40467128962701	-2.12619349703506	7.99389296454636	0.101765434361249	1.82061413386337	992.815824958361	20.9658908473214	16.6314409043331	17.4479374852608	13.9770955080865	8.71628794691158	9.70188650656507	6.16807520280273	7.11057384366246	4.29336837232304	5.23643953321202	2.7353903338252	3.48636434727031	-3.2	3905458.10382446	20.5321049635112	8.86828110401253	4.2929937663168	172.497420187089	20.0532591316664	0	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	41.5908047149345	19.0564713366138	11.126902983394	27.0822462305794	19.005126045472	17.5451298957561	0	14.8734660574975	0	12.0801736815113	32.9249165008456	47.5251053941637	0	28.6363914895486	20.0532591316664	0	17.2485354998517	11.7618849493911	47.7389572344418	0	6.92373719969062	15.9214401674658	41.5546388925904	0	11.3878559896969	0	101.49	0	4.79453718407182	0	11.5360985531117	39.3562794630663	5.563451491697	37.7673800141191	12.1327341369232	31.1892054735371	10.1973636166021	20.0532591316664	17.4157068673322	1.22486457545981	12.3888976453795	8.69492462070023	2.39642816871011	8.21964542213633	10.9151871952679	0	1.97677496525023	4.60090387309698	0.25	29	2	8	0	0	0	2	1	3	9	1	9	8	0	0	0	3	2.96812	111.4979	4.50431693238309
CHEMBL3985708	COc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC	13.2727057372699	-0.388789973295971	13.2727057372699	0.105954193597142	0.209316130586222	522.602	495.386	522.173704564	192	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	0.918918918918919	1.54054054054054	2.08108108108108	32.1665564361836	10.13329352501	2.21500329548269	-2.16206846125463	2.41469807755614	-2.08698529418282	7.99397642246888	0.101759437397215	1.7689832125287	1363.78907951719	26.5263687796364	21.1886697804112	22.0051663613389	17.8541056057982	11.3100792852148	12.2956778448683	8.18517570234615	9.12767434320589	5.6791499509794	6.60809894944695	3.74239091115928	4.58878830313013	-4.05	232889831.852894	26.0255163348879	11.3402091761068	5.53608716480878	218.534798863432	19.1104985922506	5.8172208410459	28.2631095927534	5.74951183328391	0	0	9.36163683186318	4.39041504767482	0	10.1973636166021	11.7618849493911	60.6636706846161	36.5970194981155	27.0822462305794	23.3955410931468	23.2325161704396	0	14.7644632643934	0	5.15643648182071	46.0774999267842	72.044343017359	0	34.3237777642322	19.1104985922506	10.0778013223584	17.2485354998517	11.7618849493911	61.7252984066921	0	5.8172208410459	10.3579886757688	65.8201071664368	0	17.0752422643805	0	78.71	0	9.18495223174664	0	17.3533193941576	39.3562794630663	11.3747725493671	36.0273532232376	33.4621267607558	47.8278216178426	10.1973636166021	14.2105888614001	31.6613123604892	1.25103728374066	14.76489333004	9.38280257047212	2.97081761575129	1.54139189885553	17.0121938258489	0	0	8.58221778146903	0.222222222222222	37	0	8	0	0	0	3	1	4	9	0	10	10	0	0	0	4	5.1402	142.2325	4.37365963262496
CHEMBL3934264	COc1cc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC	13.2127116134981	0.016291408206993	13.2127116134981	0.016291408206993	0.150186325375172	554.672	524.432	554.19877644	204	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	0.825	1.5	2.125	32.1665566029964	10.0532141629684	2.21597240908565	-2.16221485702962	2.41522202963116	-2.0869816460092	7.99398339892344	0.101775794179019	1.53340172803497	1639.34364537192	28.2250393923857	23.0427561149708	23.8592526958986	19.4265852508696	12.6151139845665	13.60071254422	9.24021249472361	10.1827111355833	6.58439389478138	7.51334289324894	4.46937482226087	5.31577221423172	-4.5	1434990830.43887	27.0814773273514	11.7104347826087	5.32716699913433	237.050927992241	19.1104985922506	0	28.2631095927534	5.74951183328391	0	0	9.36163683186318	0	0	10.1973636166021	48.1600873601608	53.2370179081609	36.5970194981155	27.0822462305794	19.005126045472	34.0049645993692	0	14.7644632643934	0	5.15643648182071	46.0774999267842	84.4262233816979	0	34.3237777642322	19.1104985922506	5.68738627468356	17.2485354998517	11.7618849493911	61.7252984066921	0	0	10.3579886757688	84.0192083718217	0	27.8476906933101	0	78.71	0	4.79453718407182	0	11.5360985531117	33.7928279713693	27.7106724699937	11.7618849493911	21.3293926238326	102.425125233997	10.1973636166021	14.2105888614001	18.5943058022013	1.34598340262031	15.248369401435	11.7598186312439	3.31545825000676	2.31716226589661	25.5472223502159	0	0	8.70501322971369	0.193548387096774	40	0	8	0	0	0	4	1	5	9	0	9	10	0	0	0	5	6.15430000000001	159.7805	4.74328225402251
CHEMBL3924195	COc1cc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC	12.7690234993636	0.020779314480614	12.7690234993636	0.020779314480614	0.220542208612876	504.612	476.388	504.183126376	186	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	0.888888888888889	1.52777777777778	2.08333333333333	32.1665563325309	10.1333023177249	2.21414144786472	-2.16204246999938	2.41457621262955	-2.08677139064644	7.99397570454764	0.101763771029855	1.78391544084885	1312.89830294021	25.6561252916334	20.8880555765916	21.7045521575193	17.4602587556809	11.2104134461873	12.1960120058407	8.04430808129979	8.98680672215952	5.60871734886521	6.53766634733277	3.73065515070276	4.57705254267362	-3.98	164802591.688118	25.1230655241143	11.1731542520936	5.15657443611207	214.369263460506	19.1104985922506	0	28.2631095927534	5.74951183328391	0	0	9.36163683186318	0	0	10.1973636166021	42.0937202916992	36.3982024107697	36.5970194981155	27.0822462305794	19.005126045472	23.2325161704396	0	14.7644632643934	0	5.15643648182071	46.0774999267842	72.2934892447747	0	34.3237777642322	19.1104985922506	5.68738627468356	17.2485354998517	11.7618849493911	61.7252984066921	0	0	10.3579886757688	71.8864742348984	0	17.0752422643805	0	78.71	0	4.79453718407182	0	11.5360985531117	33.7928279713693	16.9382240410641	11.7618849493911	21.3293926238326	90.2923910970739	10.1973636166021	14.2105888614001	18.4971866798561	1.34058872931889	14.8010082204406	9.53965729192912	3.32389307934124	2.35230507621277	20.9558599050168	0	0	8.68950101788451	0.222222222222222	36	0	8	0	0	0	3	1	4	9	0	9	10	0	0	0	4	5.0011	142.2745	4.41341269532825
CHEMBL3822642	COc1cc(-c2nnc(SCC(=O)c3ccccc3F)n2N)cc(OC)c1OC	13.7533104187251	-0.564419222159606	13.7533104187251	0.021238272535586	0.338538430894679	418.45	399.298	418.111104308	152	0	0.210015074564416	-0.49268995402457	0.49268995402457	0.210015074564416	1.10344827586207	1.75862068965517	2.3448275862069	32.1665559300119	10.1365867225904	2.19666096260932	-2.13387395990512	2.40476292581416	-2.12924018687357	7.99389465548661	0.101391506641672	1.84414423158266	1015.79376410068	20.9658908473214	16.0094053773423	16.8259019582701	13.9939322604921	8.4112532475599	9.39685180721339	5.7818960770739	6.72439471793363	4.09409070078113	5.0371618616701	2.67769707274299	3.41750653650347	-3.27	3949577.75818436	20.4638941045674	8.82231301975473	4.11381636693977	170.298013475619	20.0532591316664	5.8172208410459	23.1066731109327	10.9059483151046	0	0	4.79453718407182	9.06651748857023	0	10.1973636166021	23.8946190863143	24.2654682738464	5.563451491697	32.6456977222764	23.3955410931468	17.5451298957561	0	14.8734660574975	0	5.15643648182071	32.9249165008456	47.7788747435126	0	28.6363914895486	20.0532591316664	4.39041504767482	17.2485354998517	11.7618849493911	47.7389572344418	0	5.8172208410459	10.3579886757688	41.5546388925904	0	11.3878559896969	0	101.49	5.8172208410459	9.18495223174664	0	17.0995500448087	33.7928279713693	11.7618849493911	44.2045962701128	18.1991012053848	0	10.1973636166021	20.0532591316664	30.9842676251233	1.06270305807508	12.258430903127	8.42028370916268	0.606220077113351	6.79816140130451	9.1888734356416	0	0	4.51439312378574	0.210526315789474	29	2	8	0	0	0	2	1	3	9	1	10	8	0	0	0	3	2.7988	106.7189	4.36562350591163
CHEMBL3969166	COc1cc(-c2nnc(SCc3ccc(C)cc3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC	5.57712960469496	0.536222892317319	5.57712960469496	0.536222892317319	0.281971544865368	490.629	460.389	490.20386182	182	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	0.828571428571429	1.45714285714286	2	32.1665560872442	10.1333120423136	2.20747866405787	-2.16269537396178	2.41582661025632	-2.08358497925005	7.97944435614714	0.324371904844759	1.80468220602724	1260.03177824539	24.9490185104468	20.9024570169381	21.7189535978658	16.9434220032753	11.1669729034783	12.1525714631318	8.24070490195883	9.18320354281856	5.66912776286123	6.66922139716696	3.72536665440491	4.63311978735806	-3.65	95574181.3517421	24.4738026226299	10.7349640052188	5.22140984936499	210.207741360462	19.1104985922506	0	22.4798646463884	5.74951183328391	0	0	4.56709964779136	0	0	10.1973636166021	41.5908047149345	48.8853911021573	36.7864216131653	21.3293926238326	14.2105888614001	17.4492712240747	0	14.7644632643934	0	17.8330272882581	40.3246463200375	71.7905736680101	0	34.3237777642322	19.1104985922506	5.68738627468356	17.2485354998517	11.7618849493911	50.1891998535804	5.75285360674679	6.92373719969062	11.126902983394	65.8201071664368	0	17.0752422643805	0	61.64	0	0	0	0	23.0729399978516	27.8475141296316	11.126902983394	33.0912775732237	26.2280781022776	75.1190467426274	14.2105888614001	18.7218079493856	1.64614428487444	2.0725246007777	9.94615000629882	5.36729230816082	3.13195102037808	20.6672154588678	0	2.09188610894384	8.85502826231285	0.259259259259259	35	0	7	0	0	0	3	1	4	8	0	8	9	0	0	0	4	5.62682000000001	141.518	4.42805836492554
CHEMBL3940810	COc1cc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC	13.3273889225938	-0.256865475919824	13.3273889225938	0.256865475919824	0.286523561385721	494.592	467.376	494.178789944	182	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	0.857142857142857	1.48571428571429	2.02857142857143	32.166556123273	10.1333181111868	2.20770209808882	-2.16259087854231	2.41581315802218	-2.08358860850605	7.97944378150748	0.324371878383481	1.80468220602724	1266.20230813214	24.9490185104468	20.2804214899473	21.096918070875	16.9434220032753	10.8559551399829	11.8415536996364	7.88157252300519	8.82407116386493	5.46178258719764	6.46187622150336	3.62169406657312	4.52944719952626	-3.72	95574181.3517421	24.4060141956759	10.6894809411368	5.19430750186437	208.008334648992	19.1104985922506	5.8172208410459	22.4798646463884	5.74951183328391	0	0	4.56709964779136	4.39041504767482	0	10.1973636166021	23.8946190863143	54.0943880393899	36.7864216131653	21.3293926238326	18.601003909075	17.4492712240747	0	14.7644632643934	0	10.9092900885675	40.3246463200375	72.044343017359	0	34.3237777642322	19.1104985922506	10.0778013223584	17.2485354998517	11.7618849493911	50.1891998535804	5.75285360674679	5.8172208410459	5.563451491697	65.8201071664368	0	17.0752422643805	0	61.64	0	4.39041504767482	0	5.8172208410459	33.9822300864191	22.5016755327611	23.8946190863143	33.4621267607558	59.9605557547659	10.1973636166021	14.2105888614001	31.8872316414428	1.52369530528261	2.04191235587974	9.71832593222474	3.73906804864125	2.54680071573387	18.3180419051488	0	0	8.72492409564619	0.230769230769231	35	0	7	0	0	0	3	1	4	8	0	9	9	0	0	0	4	5.45750000000001	136.739	4.33301428167034
CHEMBL3919753	COc1cc(-c2nnc(SCc3ccccc3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC	5.5675041568827	0.535951186001657	5.5675041568827	0.535951186001657	0.303111016661944	476.602	448.378	476.188211756	176	0	0.202803142721214	-0.49268996157413	0.49268996157413	0.202803142721214	0.823529411764706	1.47058823529412	2.02941176470588	32.1665560195967	10.1333184812912	2.20708107601596	-2.16253375769049	2.41562993645771	-2.08357189369175	7.97944293359644	0.324371912255203	1.81857260426559	1215.89787168228	24.0787750224437	19.9798072861277	20.7963038670554	16.5495751531579	10.7562893009553	11.7418878606088	7.74070490195883	8.68320354281856	5.39134998508345	6.39144361938918	3.61529822787519	4.52305136082834	-3.65	67296265.5106938	23.5062434674717	10.5214177712311	4.81710230792951	203.842799246065	19.1104985922506	0	22.4798646463884	5.74951183328391	0	0	4.56709964779136	0	0	10.1973636166021	42.0937202916992	41.9616539024667	36.7864216131653	21.3293926238326	14.2105888614001	17.4492712240747	0	14.7644632643934	0	10.9092900885675	40.3246463200375	72.2934892447747	0	34.3237777642322	19.1104985922506	5.68738627468356	17.2485354998517	11.7618849493911	50.1891998535804	5.75285360674679	0	5.563451491697	71.8864742348984	0	17.0752422643805	0	61.64	0	0	0	0	23.0729399978516	27.8475141296316	5.563451491697	33.0912775732237	44.4271793076624	56.0625754060136	14.2105888614001	18.688981373489	1.6402863861594	2.07055221418993	9.91288637986059	4.11495495045279	3.13076812015977	22.4281598492789	0	0	8.84674405974294	0.230769230769231	34	0	7	0	0	0	3	1	4	8	0	8	9	0	0	0	4	5.3184	136.781	4.25321016784739
CHEMBL3633343	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)C2CC2)S3)cc(OC)c1OC	12.9832324904286	-0.335750503905266	12.9832324904286	0.125754247106991	0.590476375316159	442.497	420.321	442.131090804	162	0	0.210579447887602	-0.492689954020988	0.492689954020988	0.210579447887602	1.16129032258065	1.90322580645161	2.48387096774194	32.166685641329	10.047655692315	2.44130099551138	-2.31054653148058	2.45118813556938	-2.38973326058792	8.00147360817956	-0.119700230864146	1.56734108718767	1084.17556907581	21.5348049480737	17.3241462451732	18.1406428261009	15.1388915506349	9.90350104460515	10.78315385586	7.39289047172566	8.50160889116271	5.46944280326185	6.70289238688208	3.7517626274396	4.95110334133433	-3.14	21267786.1309444	19.801659386306	7.84183429207175	3.40134820702712	182.584884973893	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	11.7618849493911	37.1071115196985	11.4813575378584	27.5925556194717	23.4222769825253	17.5451298957561	0	14.8734660574975	5.91790604616139	29.2898585868029	26.755184020943	36.2888786883599	0	28.6363914895486	19.6363802585105	0	17.2485354998517	11.7618849493911	47.2360416576772	4.79453718407182	5.91790604616139	24.6437314938744	40.1022186883596	0	11.3878559896969	0	100.64	0	4.79453718407182	0	22.9929298516565	33.9896238985468	18.405094737549	11.7618849493911	32.2686580603671	24.2654682738464	15.6231550137125	18.6277397984535	23.8089555865534	1.41295627047115	12.9832324904286	8.99855199203955	4.13529326236668	3.141403306024	6.98831401392819	3.51033927465052	0	4.68762047020455	0.380952380952381	31	1	9	1	1	2	1	2	3	10	1	10	7	1	0	1	5	3.3021	113.2997	4.02127182286151
CHEMBL3633347	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(-c4ccccc4)cc2)S3)cc(OC)c1OC	13.8703939290782	-0.543319543611752	13.8703939290782	0.039724418131705	0.235959509424307	554.628	528.42	554.162390932	202	0	0.210591926410186	-0.492689954020988	0.492689954020988	0.210591926410186	0.85	1.55	2.175	32.1666862359264	9.98327749464105	2.39543446884382	-2.3108835221857	2.43546712807591	-2.38425213568988	8.00175689675866	0.097714732216369	1.35547687807128	1609.90632778198	27.6392529547588	22.0287348363171	22.8452314172448	19.6052180458237	12.5303801366515	13.4100329479064	9.02387429350037	10.1325927129374	6.74425645683948	7.95947440716952	4.75596782177271	5.88982539278041	-4.7	2617944886.85271	25.5713026987421	10.8161624233255	4.5584877363281	234.61007819636	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	66.3591885655456	35.3923712572404	11.126902983394	27.5925556194717	23.4222769825253	17.5451298957561	0	14.8734660574975	0	16.4482153409508	26.755184020943	96.4496337962115	0	39.7632944729426	19.6363802585105	0	17.2485354998517	11.7618849493911	47.2360416576772	0	0	22.1600769237912	94.6995223045141	0	22.5147589730909	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	45.1165268819408	11.126902983394	11.7618849493911	50.4677592657519	60.6636706846161	15.6231550137125	18.6277397984535	24.0501588139163	1.34004323495034	13.8703939290782	8.84160435300753	6.87041708611425	2.57577994637894	24.5159467344349	1.59688452630823	0	4.67210470914465	0.166666666666667	40	1	9	0	1	1	3	2	5	10	1	10	8	0	0	0	6	5.87290000000001	151.7772	4.33809270723398
CHEMBL3633336	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(Br)cc2)S3)cc(OC)c1OC	13.5185782954173	-0.521467481799373	13.5185782954173	0.041679675543311	0.315930727451085	557.426	536.258	556.041602872	180	0	0.210591926410221	-0.492689954020988	0.492689954020988	0.210591926410221	1.05714285714286	1.77142857142857	2.37142857142857	79.91873136927	10.0153030133922	2.39487449746986	-2.31059207863039	2.43446921284179	-2.38421408331182	9.1030029710809	0.097712223208263	1.56669101454263	1332.00400973736	24.5263687796364	19.0199479633782	21.4224410834206	17.0327384007523	10.5586787706331	12.2313298514454	7.58739164535712	9.61178559358586	5.59645554616059	7.34033900952885	3.91257553526182	5.31076586278864	-3.44	153136044.977076	23.3088147221192	9.66610472861052	4.2527113530724	213.420531595938	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	39.8245629842637	36.3982024107697	15.5996224992264	27.5925556194717	23.4222769825253	33.4750737937054	0	14.8734660574975	0	16.4482153409508	26.755184020943	70.5905179697358	0	28.6363914895486	19.6363802585105	0	17.2485354998517	27.6918288473405	47.2360416576772	0	0	22.1600769237912	68.8404064780384	0	11.3878559896969	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	45.1165268819408	4.47271951583241	11.7618849493911	62.6004934026751	18.1991012053848	31.5530989116618	18.6277397984535	24.7863840946609	4.75049869018596	13.5185782954173	8.77762632769667	4.69173648262209	2.5797748478353	14.0642439607531	1.58793135826415	0	4.65989260923115	0.208333333333333	35	1	9	0	1	1	2	2	4	10	1	11	7	0	0	0	5	4.9684	134.0412	4.43842163169904
CHEMBL3633340	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(C(F)(F)F)cc2)S3)cc(OC)c1OC	13.5023155403153	-4.5009279586054	13.5023155403153	0.13117780390369	0.312628822783877	546.527	525.359	546.118475432	198	0	0.415910247417209	-0.492689954020988	0.492689954020988	0.415910247417209	1.02631578947368	1.71052631578947	2.26315789473684	32.1666862118004	10.0016569117915	2.40024865963167	-2.31093527449235	2.43638659363493	-2.38451301711159	8.0017529616983	-0.137145104118758	1.53422009590623	1429.90701437652	27.0263687796364	20.2758769093966	21.0923734903243	18.2440632661575	11.1866432436424	12.0662960548973	8.15560795875857	9.26432637819562	5.9644608905115	7.17967884084153	4.1218970262649	5.2557545972726	-4.13	482976537.581446	25.516669854182	9.96912097776462	4.53112185380186	218.414532313472	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	6.17629851744348	4.79453718407182	4.67610244089541	13.1712451430245	10.1973636166021	23.8946190863143	36.3982024107697	11.126902983394	33.1560071111686	36.5935221255498	17.5451298957561	0	14.8734660574975	0	22.6245138583943	26.755184020943	71.6812499456004	0	28.6363914895486	19.6363802585105	13.1712451430245	17.2485354998517	11.7618849493911	47.2360416576772	6.17629851744348	0	27.7235284154882	64.367686962206	0	11.3878559896969	0	100.64	23.0315288682706	17.9657823270963	0	11.3466964380619	39.5530753902438	23.8946190863143	39.7252897563949	28.9415707147418	0	15.6231550137125	18.6277397984535	62.5690641721546	1.12698456002771	13.5023155403153	8.1235201765126	3.14286556438208	1.72152233097685	10.2593155873781	-3.02559990612637	0	4.49667864104584	0.24	38	1	9	0	1	1	2	2	4	10	1	13	7	0	0	0	5	5.2247	131.3432	4.11092250734994
CHEMBL3633333	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(C)cc2)S3)cc(OC)c1OC	13.5338844178663	-0.506161359350393	13.5338844178663	0.020846342209978	0.373374198621926	492.557	468.365	492.146740868	180	0	0.210591926410165	-0.492689954020988	0.492689954020988	0.210591926410165	1.02857142857143	1.74285714285714	2.34285714285714	32.1666858977463	10.0054504996254	2.39474546484394	-2.31069790142669	2.43407187580935	-2.38427340199562	8.00175088833966	0.097713513193414	1.56669101454263	1325.9467050103	24.5263687796364	19.6419834903689	20.4584800712967	17.0327384007523	10.8696965341285	11.7493493453834	7.94652402431075	9.0552424437478	5.80380072182418	7.01901867215421	4.01624812309362	5.15010569410132	-3.92	153136044.977076	22.8516468888834	9.3783121795371	4.09761386818458	205.917926104693	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	41.5908047149345	31.1892054735371	11.126902983394	27.5925556194717	23.4222769825253	17.5451298957561	0	14.8734660574975	0	23.3719525406415	26.755184020943	71.6812499456004	0	28.6363914895486	19.6363802585105	0	17.2485354998517	11.7618849493911	47.2360416576772	0	6.92373719969062	27.7235284154882	64.367686962206	0	11.3878559896969	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	45.1165268819408	5.563451491697	11.7618849493911	50.4677592657519	37.2555725419987	15.6231550137125	18.6277397984535	23.9074716278609	1.34366087175611	13.5338844178663	8.81589005651235	5.82721289618134	2.62705218209315	14.3589534641722	1.59412970537159	1.99006430491223	4.66834713994049	0.24	35	1	9	0	1	1	2	2	4	10	1	10	7	0	0	0	5	4.51432	131.0782	5.1249387366083
CHEMBL3633332	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(Cl)cc2)S3)cc(OC)c1OC	13.4908005176395	-0.54924525957715	13.4908005176395	0.07948831751862	0.34771805296611	512.975	491.807	512.092118452	180	0	0.210591926410245	-0.492689954020988	0.492689954020988	0.210591926410245	1.05714285714286	1.77142857142857	2.37142857142857	35.4956924979468	10.0149928852138	2.39491542089471	-2.31056196244607	2.43443117080805	-2.38420352673411	8.00175287151436	0.097714433322906	1.56669101454263	1332.00400973736	24.5263687796364	19.0199479633782	20.5923734903244	17.0327384007523	10.5586787706331	11.8162960548973	7.58739164535712	9.13254584526615	5.59645554616059	7.0636498118301	3.91257553526182	5.17242126393927	-3.63	153136044.977076	23.1277818847709	9.55185095410154	4.19100213722471	209.856250217178	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	23.3628248396236	48.5309365476929	16.1495362971353	27.5925556194717	23.4222769825253	29.1460697859886	0	14.8734660574975	0	16.4482153409508	26.755184020943	71.1404317676447	0	28.6363914895486	19.6363802585105	0	17.2485354998517	23.3628248396236	47.2360416576772	0	0	22.1600769237912	64.367686962206	5.02263331374133	11.3878559896969	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	50.1391601956821	0	11.7618849493911	74.7332275395983	6.06636706846161	15.6231550137125	30.228679688686	23.8382374457622	7.32168025175498	13.4908005176395	9.27141578896081	4.6110360368059	2.49397524121919	13.5294007878815	1.57668250610621	0	4.64454920164753	0.208333333333333	35	1	9	0	1	1	2	2	4	10	1	11	7	0	0	0	5	4.8593	131.3512	4.16902660267735
CHEMBL3633339	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(F)c(F)c2)S3)cc(OC)c1OC	13.8609854413187	-1.09998091638462	13.8609854413187	0.030159285385171	0.357780781713277	514.51	494.35	514.11224718	186	0	0.21059192646564	-0.492689954020988	0.492689954020988	0.21059192646564	1.02777777777778	1.77777777777778	2.38888888888889	32.1666860382069	10.01166174106	2.39729550124691	-2.31058156664395	2.4346322434691	-2.38483144691519	8.00175150398017	0.097657047153169	1.57056567575316	1401.13531356774	25.3966122676395	19.3205621671978	20.1370587481255	17.4434220032753	10.6643276738044	11.5439804850593	7.70938658375395	8.818105003191	5.67183493675292	6.88705288708295	3.94781737476401	5.08167494577172	-4.06	223848759.849151	23.6711514987107	9.53239471369128	4.02396880660133	207.884054796149	24.0535311955639	17.0520262780046	34.7411147930245	10.9059483151046	0	0	4.79453718407182	13.456932536245	0	10.1973636166021	11.7618849493911	42.4645694792313	11.126902983394	27.5925556194717	32.203107077875	17.5451298957561	0	14.8734660574975	0	16.4482153409508	26.755184020943	71.6858730675336	0	28.6363914895486	19.6363802585105	8.78083009534964	17.2485354998517	11.7618849493911	47.2360416576772	0	11.6344416820918	22.1600769237912	58.3013198937444	0	11.3878559896969	0	100.64	28.7094654875869	13.5753672794215	0	5.563451491697	39.5530753902438	23.8946190863143	33.6589226879333	28.9415707147418	0	15.6231550137125	18.6277397984535	50.8472398090743	1.13331979087931	13.39699099383	8.14336792649924	3.89352399480327	-0.365044276286766	9.26645403672637	1.48865815484953	0	4.52882290295812	0.208333333333333	36	1	9	0	1	1	2	2	4	10	1	12	7	0	0	0	5	4.4841	126.2572	4.44345629151649
CHEMBL3633338	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(F)cc2)S3)cc(OC)c1OC	13.4180024130532	-0.62861033894223	13.4180024130532	0.187513008876645	0.374434779264105	496.52	475.352	496.121668992	180	0	0.210591926410345	-0.492689954020988	0.492689954020988	0.210591926410345	1.05714285714286	1.77142857142857	2.37142857142857	32.1666859339482	10.0140202646865	2.39507758285268	-2.31045791109079	2.434037416543	-2.38431233620126	8.00175049057632	0.097708945134726	1.56669101454263	1332.00400973736	24.5263687796364	19.0199479633782	19.8364445443059	17.0327384007523	10.5586787706331	11.438331581888	7.58739164535712	8.69611006479417	5.59645554616059	6.81167349649062	3.91257553526182	5.04643310626953	-3.99	153136044.977076	22.7850263706432	9.33657833796993	4.07521708163335	203.718519393223	24.0535311955639	22.8692471190505	23.1066731109327	10.9059483151046	0	0	4.79453718407182	9.06651748857023	0	10.1973636166021	11.7618849493911	48.5309365476929	11.126902983394	27.5925556194717	27.8126920302001	17.5451298957561	0	14.8734660574975	0	16.4482153409508	26.755184020943	71.9350192949493	0	28.6363914895486	19.6363802585105	4.39041504767482	17.2485354998517	11.7618849493911	47.2360416576772	0	5.8172208410459	22.1600769237912	64.367686962206	0	11.3878559896969	0	100.64	17.108999700176	9.18495223174664	0	5.78324494636494	45.1165268819408	0	57.3567458470702	35.2047337103809	0	15.6231550137125	18.6277397984535	37.1287032075808	1.24991087175611	13.4114354382744	8.50978022598694	4.38046333447394	1.83984232899698	12.0012774368196	1.54454292851208	0	4.60071089426575	0.208333333333333	35	1	9	0	1	1	2	2	4	10	1	11	7	0	0	0	5	4.345	126.2992	4.55767704425443
CHEMBL3632631	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc(O)cc2)S3)cc(OC)c1OC	13.452251764805	-0.587794012411617	13.452251764805	0.091008820966659	0.365827383749379	494.529	472.353	494.126005424	180	0	0.210591926410412	-0.507966216266302	0.507966216266302	0.210591926410412	1.05714285714286	1.77142857142857	2.37142857142857	32.1666859145647	10.013174319869	2.39502735305537	-2.31050957882053	2.43450142032009	-2.38415862528962	8.00175091165029	0.097712847122954	1.56669101454263	1328.10387520748	24.5263687796364	19.0891970858689	19.9056936667966	17.0327384007523	10.5933033318785	11.4729561431334	7.62737264486829	8.73609106430534	5.61953858699083	6.83475653732086	3.92411705567694	5.05797462668465	-4.12	153136044.977076	22.6613367982493	9.2592334959568	4.03377330518542	204.347217742492	29.1600585904046	22.8015381112885	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	11.7618849493911	48.5309365476929	11.126902983394	27.5925556194717	28.528804377366	17.5451298957561	0	14.8734660574975	0	16.4482153409508	26.755184020943	66.1177984539034	0	34.3859033228325	19.6363802585105	0	22.9980473331356	11.7618849493911	52.3425690525179	0	0	22.1600769237912	64.367686962206	0	11.3878559896969	0	120.87	11.2917788591301	9.90106457891253	0	11.5327567796488	45.1165268819408	0	31.0044166275919	55.4906958613976	6.06636706846161	15.6231550137125	18.6277397984535	23.7762910723054	1.28116087175611	13.452251764805	18.2205065465016	4.49904358138752	2.46591522035126	12.7871694459371	1.56107185413192	0	4.62325630949067	0.208333333333333	35	2	10	0	1	1	2	2	4	11	2	11	7	0	0	0	5	3.9115	128.006	4.41725503430872
CHEMBL3633331	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccc([N+](=O)[O-])cc2)S3)cc(OC)c1OC	13.5338844178663	-0.683244692683726	13.5338844178663	0.094176364218527	0.202286931689514	523.527	502.359	523.116169012	190	0	0.268969115084979	-0.492689954020988	0.492689954020988	0.268969115084979	1.08108108108108	1.78378378378378	2.35135135135135	32.166686073797	10.0114075356597	2.3963021467487	-2.31031282662762	2.43476613699582	-2.38426166067305	8.00175267735942	-0.384440891152818	1.5450078295849	1427.90602617308	26.1037190488261	19.9056936667966	20.7221902477244	17.9434220032753	10.9584517035486	11.8381045148035	7.88448242995333	8.99320084939038	5.83035709766872	7.04557504799875	4.04583317956698	5.17969075057469	-4.52	373996156.567537	24.1866549322869	9.85349841836636	4.33085820794399	214.205959712796	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	5.68738627468356	0	14.9088554528374	4.67610244089541	0	10.1973636166021	11.7618849493911	36.3982024107697	23.2596371203172	32.5158666682893	28.345588031343	23.2325161704396	0	14.8734660574975	0	16.4482153409508	26.755184020943	76.232116722669	0	28.6363914895486	19.6363802585105	5.68738627468356	17.2485354998517	11.7618849493911	52.1593527064949	0	10.1143182687656	22.1600769237912	64.367686962206	0	11.3878559896969	0	143.78	16.2150899079478	14.9088554528374	0	11.4706312210485	45.1165268819408	0	63.6199088427092	28.9415707147418	0	15.6231550137125	18.6277397984535	23.6880668068051	1.2160888552952	24.0416815345094	19.4282016102083	4.19261504389118	2.092142885041	11.9149058798288	1.52468526092714	0	4.5682787901605	0.208333333333333	37	1	12	0	1	1	2	2	4	12	1	13	8	0	0	0	5	4.1141	132.9956	4.55470723057403
CHEMBL3633337	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2cccc(Br)c2)S3)cc(OC)c1OC	13.5539732311694	-0.5278336949513	13.5539732311694	0.047420416284052	0.315930727451085	557.426	536.258	556.041602872	180	0	0.210591926431052	-0.492689954020988	0.492689954020988	0.210591926431052	1.05714285714286	1.82857142857143	2.45714285714286	79.9187313693344	10.0152179579764	2.39542844576602	-2.31076702517834	2.43482982466363	-2.38432857082505	9.10301203298757	0.097706823399975	1.57495787335655	1349.25400973736	24.5263687796364	19.0199479633782	21.4224410834206	17.0327384007523	10.5586787706331	12.2313298514454	7.59084596905106	9.61523991727981	5.57685139020008	7.28532097924716	3.940167472174	5.47326345067218	-3.44	151004494.840132	23.3088147221192	9.66610472861052	4.2527113530724	213.420531595938	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	39.8245629842637	36.3982024107697	15.5996224992264	27.5925556194717	23.4222769825253	33.4750737937054	0	14.8734660574975	0	16.4482153409508	26.755184020943	70.5905179697358	0	28.6363914895486	19.6363802585105	0	17.2485354998517	27.6918288473405	47.2360416576772	0	0	22.1600769237912	68.8404064780384	0	11.3878559896969	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	45.1165268819408	4.47271951583241	11.7618849493911	56.5341263342135	24.2654682738464	31.5530989116618	18.6277397984535	24.7201035934849	4.77794021171304	13.5539732311694	8.77219720861383	4.68348823633475	2.5694557004763	14.0927283049956	1.5874115983757	0	4.65936858150323	0.208333333333333	35	1	9	0	1	1	2	2	4	10	1	11	7	0	0	0	5	4.9684	134.0412	4.19470308384202
CHEMBL3633329	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccccc2)S3)cc(OC)c1OC	13.4225843422805	-0.501815176432781	13.4225843422805	0.024920416284052	0.391590562403233	478.53	456.354	478.131090804	174	0	0.210591926410145	-0.492689954020988	0.492689954020988	0.210591926410145	1	1.73529411764706	2.35294117647059	32.1666858297731	10.0154746638495	2.39426199784993	-2.3103738263384	2.43370251744599	-2.38413514928548	8.00174971409306	0.097713620390965	1.57577397025723	1281.41187468713	23.6561252916334	18.7193337595586	19.5358303404863	16.6388915506349	10.4590129316056	11.3386657428605	7.44652402431075	8.5552424437478	5.5260229440464	6.74124089437643	3.9008397748053	5.03469734581301	-3.92	108297496.083019	21.9011774559721	9.14239473711072	3.75225613311626	199.552983990296	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	42.0937202916992	24.2654682738464	11.126902983394	27.5925556194717	23.4222769825253	17.5451298957561	0	14.8734660574975	0	16.4482153409508	26.755184020943	72.184165522365	0	28.6363914895486	19.6363802585105	0	17.2485354998517	11.7618849493911	47.2360416576772	0	0	22.1600769237912	70.4340540306676	0	11.3878559896969	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	45.1165268819408	0	11.7618849493911	50.4677592657519	36.3982024107697	15.6231550137125	18.6277397984535	23.860165624827	1.33946231733434	13.4225843422805	8.79343010995338	4.71688289625335	2.62054387720454	15.9920523664645	1.59079637203826	0	4.6640820936442	0.208333333333333	34	1	9	0	1	1	2	2	4	10	1	10	7	0	0	0	5	4.2059	126.3412	4.19158644859963
CHEMBL3633334	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccccc2C)S3)cc(OC)c1OC	13.6434176756138	-0.507648509766115	13.6434176756138	0.008716712580348	0.373374198621926	492.557	468.365	492.146740868	180	0	0.210591927843092	-0.492689954020988	0.492689954020988	0.210591927843092	1.02857142857143	1.77142857142857	2.4	32.1666858983393	9.97936939027388	2.39797626703705	-2.31291756731375	2.43519037887239	-2.38621529495322	8.00175804767215	0.09765432275661	1.58373534242991	1343.1967050103	24.5263687796364	19.6419834903689	20.4584800712967	17.0495751531579	10.8756795982722	11.7553324095271	7.89541996980643	9.00413838924348	5.87824234900933	7.09346029933936	4.13677798217101	5.26151973653361	-3.92	154986607.41214	22.8516468888834	9.3783121795371	3.99198248256484	205.917926104693	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	36.0273532232376	36.7526569652341	11.126902983394	27.5925556194717	23.4222769825253	17.5451298957561	0	14.8734660574975	0	23.3719525406415	26.755184020943	71.6812499456004	0	28.6363914895486	19.6363802585105	0	17.2485354998517	11.7618849493911	47.2360416576772	0	6.92373719969062	27.7235284154882	64.367686962206	0	11.3878559896969	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	45.1165268819408	5.563451491697	11.7618849493911	50.4677592657519	37.2555725419987	15.6231550137125	18.6277397984535	23.9292151237357	1.34816602103804	13.6434176756138	8.83003504822498	5.70143103572976	2.64151966654565	14.3754921078911	1.59600470537159	1.93165773542414	4.66972754709185	0.24	35	1	9	0	1	1	2	2	4	10	1	10	7	0	0	0	5	4.51432	131.0782	4.0537442928006
CHEMBL3633344	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2ccco2)S3)cc(OC)c1OC	13.1899454533916	-0.577046657914263	13.1899454533916	0.178253749617385	0.40177644464091	468.491	448.331	468.11035536	170	0	0.213488510260895	-0.492689954020988	0.492689954020988	0.213488510260895	1.03030303030303	1.75757575757576	2.36363636363636	32.1666857843742	10.0626547022572	2.40363300195499	-2.30500987387208	2.43385778608533	-2.38322768733176	8.00172720327765	0.095030032762376	1.57860718547025	1243.299063087	22.9490185104468	17.9728815116432	18.7893780925709	16.1388915506349	9.94349753597154	10.8231503472264	7.0578000407197	8.16651846015675	5.23174271769201	6.44696066802205	3.69312616345421	4.80705487515041	-3.86	67390412.3490021	21.0103228271349	8.58367914453385	3.59439124355664	192.347313254373	28.4706821326172	17.0520262780046	23.0836755834422	16.6891932614696	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	11.7618849493911	36.3982024107697	5.563451491697	33.8557186151107	27.8394279195787	17.5451298957561	0	14.8734660574975	0	16.4482153409508	26.755184020943	60.4450232397967	0	28.6363914895486	19.6363802585105	0	17.2485354998517	11.7618849493911	47.2360416576772	0	0	22.3568728509687	62.9152667579752	0	11.3878559896969	0	113.78	11.2917788591301	4.79453718407182	0	11.5434923652394	39.5530753902438	0	18.0250479450302	62.6004934026751	6.06636706846161	15.6231550137125	23.0448907355068	29.0745754563354	1.28286367787856	13.1899454533916	8.60534487122826	4.03018445032334	2.64837235723724	9.98935290634674	3.04068327412906	0	4.63867755312977	0.227272727272727	33	1	10	0	1	1	1	3	4	11	1	11	7	0	0	0	5	3.7989	118.6072	4.23440594468056
CHEMBL3633345	COc1cc(-c2nnc3n2NC(c2ccco2)C(C(=O)c2cccs2)S3)cc(OC)c1OC	13.2941121200583	-0.472879991247596	13.2941121200583	0.0069314355678	0.385492893966718	484.559	464.399	484.08751174	170	0	0.210592441964914	-0.492689954020988	0.492689954020988	0.210592441964914	1.09090909090909	1.87878787878788	2.48484848484848	32.1667367431559	10.0684420037032	2.39765661510822	-2.3074710033849	2.43551691528499	-2.38201394219702	8.00196562679219	0.098105496556059	1.57860718547025	1245.19919761689	22.9490185104468	17.9728815116432	19.6058746734986	16.1388915506349	9.94349753597154	11.7028031584813	7.0578000407197	9.11421265315562	5.23174271769201	7.33137939247844	3.69312616345421	5.59646621077142	-3.44	67390412.3490021	21.40804118644	8.83189778525602	3.72332463117855	197.193347260708	24.0535311955639	17.0520262780046	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	21.5341494945368	17.8282520178527	35.711898112774	5.563451491697	32.469702813173	23.4222769825253	28.8819157736908	0	14.8734660574975	0	16.4482153409508	26.755184020943	58.6788227894504	0	28.6363914895486	19.6363802585105	0	17.2485354998517	23.0986708273258	47.2360416576772	0	0	21.4737726257955	57.6150155957487	0	11.3878559896969	0	100.64	11.2917788591301	4.79453718407182	0	5.78324494636494	44.4302225839451	0	23.0986708273258	50.4677592657519	23.5791639758507	15.6231550137125	18.6277397984535	23.82977804639	2.76476375012925	13.9780677017397	10.7058541750575	4.09705687830688	2.67772887381106	10.519778548826	1.59340053870492	0	4.66690482036802	0.227272727272727	33	1	9	0	1	1	1	3	4	11	1	11	7	0	0	0	5	4.2674	124.2182	4.33573419985233
CHEMBL3633517	COc1cc(-c2nnc3n2NC(c2cccs2)C(C(=O)c2ccc(C)cc2)S3)cc(OC)c1OC	13.5801807141626	-0.401994692683726	13.5801807141626	0.045820324456689	0.349803116573838	508.625	484.433	508.123897248	180	0	0.210589091034568	-0.492689954020988	0.492689954020988	0.210589091034568	1	1.71428571428571	2.31428571428571	32.1667368972347	10.0101313035898	2.38590346024972	-2.31799924488498	2.43853333099316	-2.38205562613505	8.00184186287348	0.09805010558761	1.56669101454263	1327.55634548474	24.5263687796364	19.6419834903689	21.2749766522244	17.0327384007523	10.8696965341285	12.6290021566383	7.94652402431075	10.0345147519103	5.80380072182418	7.97441846005542	4.01624812309362	6.05553169284829	-3.5	153136044.977076	23.2516365800436	9.62997732426304	4.23317954632833	210.763960111028	19.6363802585105	5.24993802998217	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	21.5341494945368	47.6571717833962	30.5029011755414	16.0040501770953	27.3712334529806	19.005126045472	28.8819157736908	0	14.8734660574975	0	23.3719525406415	26.755184020943	69.9150494952541	0	28.6363914895486	19.6363802585105	0	17.2485354998517	23.0986708273258	47.2360416576772	0	6.92373719969062	26.8404281903151	59.0674357999795	0	11.3878559896969	0	87.5	5.24993802998217	4.79453718407182	0	11.8250857755129	33.7928279713693	16.0040501770953	11.7618849493911	32.6661785017673	65.5108389587448	15.6231550137125	14.2105888614001	18.3111238608692	3.015849192294	14.6340267372673	11.0451766023979	6.03226559627372	2.16065471865925	15.0867028972788	0	2.00673097157889	4.70746942338096	0.24	35	1	8	0	1	1	2	2	4	10	1	10	7	0	0	0	5	4.98282000000001	136.6892	5.29328221766324
CHEMBL3633514	COc1cc(-c2nnc3n2NC(c2cccs2)C(C(=O)c2ccc(Cl)cc2)S3)cc(OC)c1OC	13.5370968139358	-0.445078592910483	13.5370968139358	0.012821650851954	0.322087534437419	529.043	507.875	528.069274832	180	0	0.210589091034649	-0.492689954020988	0.492689954020988	0.210589091034649	1.02857142857143	1.74285714285714	2.34285714285714	35.4956928076145	10.0204206475775	2.38608352015822	-2.31787035502729	2.43890785058917	-2.38198427198906	8.00184387560431	0.098051012942711	1.56669101454263	1333.6136502118	24.5263687796364	19.0199479633782	21.4088700712521	17.0327384007523	10.5586787706331	12.6959488661522	7.58739164535712	10.1118181534286	5.59645554616059	8.01904959973131	3.91257553526182	6.07784726268624	-3.21	153136044.977076	23.5280811244007	9.8049948824525	4.32796443677749	214.702284223513	19.6363802585105	5.24993802998217	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	21.5341494945368	29.4291919080852	47.8446322496972	21.0266834908366	27.3712334529806	19.005126045472	40.4828556639233	0	14.8734660574975	0	16.4482153409508	26.755184020943	69.3742313172984	0	28.6363914895486	19.6363802585105	0	17.2485354998517	34.6996107175584	47.2360416576772	0	0	21.2769766986181	59.0674357999795	5.02263331374133	11.3878559896969	0	87.5	5.24993802998217	4.79453718407182	0	11.8250857755129	38.8154612851107	10.4405986853983	11.7618849493911	61.6077492165092	29.6455310443124	15.6231550137125	25.8115287516327	18.2630007898816	8.98942412784843	14.5648797369033	11.5038312672682	4.79551260521104	2.05364087792246	14.2571502209881	0	0	4.683671485088	0.208333333333333	35	1	8	0	1	1	2	2	4	10	1	11	7	0	0	0	5	5.3278	136.9622	4.48798303050387
CHEMBL3633513	COc1cc(-c2nnc3n2NC(c2cccs2)C(C(=O)c2ccc(F)cc2)S3)cc(OC)c1OC	13.4577317345707	-0.524443672275563	13.4577317345707	0.120846342209978	0.353096767022396	512.588	491.42	512.098825372	180	0	0.210589091034748	-0.492689954020988	0.492689954020988	0.210589091034748	1.02857142857143	1.74285714285714	2.34285714285714	32.166736936205	10.0193749621435	2.38625527568499	-2.31777125508544	2.43849651634514	-2.38209536305545	8.00184145964142	0.098045587809713	1.56669101454263	1333.6136502118	24.5263687796364	19.0199479633782	20.6529411252336	17.0327384007523	10.5586787706331	12.3179843931429	7.58739164535712	9.67538237295662	5.59645554616059	7.76707328439183	3.91257553526182	5.95185910501649	-3.57	153136044.977076	23.1849402530055	9.58788378128323	4.21044455328932	208.564553399557	19.6363802585105	11.0671588710281	23.1066731109327	10.9059483151046	0	0	4.79453718407182	9.06651748857023	0	21.5341494945368	17.8282520178527	47.8446322496972	16.0040501770953	27.3712334529806	23.3955410931468	28.8819157736908	0	14.8734660574975	0	16.4482153409508	26.755184020943	70.168818844603	0	28.6363914895486	19.6363802585105	4.39041504767482	17.2485354998517	23.0986708273258	47.2360416576772	0	5.8172208410459	21.2769766986181	59.0674357999795	0	11.3878559896969	0	87.5	5.24993802998217	9.18495223174664	0	17.6423066165588	39.3562794630663	4.8771471937013	36.0273532232376	49.475015079586	17.5127969073891	15.6231550137125	14.2105888614001	31.6090221072558	2.862099192294	14.4375036836013	10.689479995013	4.56493990287908	1.4680950713244	12.7290268699262	0	0	4.63983317770622	0.208333333333333	35	1	8	0	1	1	2	2	4	10	1	11	7	0	0	0	5	4.8135	131.9102	4.56193254954651
CHEMBL3633348	COc1cc(-c2nnc3n2NC(c2cccs2)C(C(=O)c2ccccc2)S3)cc(OC)c1OC	13.4688806385768	-0.397648509766115	13.4688806385768	0.041746250382615	0.370920189051462	494.598	472.422	494.108247184	174	0	0.210589091034549	-0.492689954020988	0.492689954020988	0.210589091034549	0.970588235294117	1.70588235294118	2.32352941176471	32.1667368240633	10.0209382487818	2.38539170133978	-2.3176941891523	2.4381460888791	-2.38191452488763	8.00184067127494	0.098050191280956	1.57577397025723	1283.02151516157	23.6561252916334	18.7193337595586	20.352326921414	16.6388915506349	10.4590129316056	12.2183185541154	7.44652402431075	9.53451475191026	5.5260229440464	7.69664068227764	3.9008397748053	5.94012334455998	-3.5	108297496.083019	22.3000420079815	9.3956965003431	3.88327102382776	204.399017996631	19.6363802585105	5.24993802998217	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	21.5341494945368	48.1600873601608	23.5791639758507	16.0040501770953	27.3712334529806	19.005126045472	28.8819157736908	0	14.8734660574975	0	16.4482153409508	26.755184020943	70.4179650720187	0	28.6363914895486	19.6363802585105	0	17.2485354998517	23.0986708273258	47.2360416576772	0	0	21.2769766986181	65.1338028684411	0	11.3878559896969	0	87.5	5.24993802998217	4.79453718407182	0	11.8250857755129	33.7928279713693	10.4405986853983	11.7618849493911	32.6661785017673	64.6534688275158	15.6231550137125	14.2105888614001	18.2829330841727	3.00920207820145	14.5216335546856	11.0193833225056	4.90135946465849	2.15523952076653	16.7403779312583	0	0	4.70320437708466	0.208333333333333	34	1	8	0	1	1	2	2	4	10	1	10	7	0	0	0	5	4.6744	131.9522	4.06408986356949
CHEMBL1795416	COc1cc(-c2noc(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC	5.45529454837491	0.285189620601327	5.45529454837491	0.285189620601327	0.561249160710108	402.403	380.227	402.142701044	154	0	0.258022057161475	-0.492689945881843	0.492689945881843	0.258022057161475	0.586206896551724	1	1.37931034482759	16.5372755703426	10.1335487666958	2.20116247729242	-2.12637976367923	2.42500852484597	-1.96152550187688	5.69517629538764	0.323992834449103	2.0624987580396	872.235060475236	20.9658908473214	17.0615663010055	17.0615663010055	14.0911099154688	8.5411544152502	8.5411544152502	5.75116706088107	5.75116706088107	4.26063187914748	4.26063187914748	2.87273496267697	2.87273496267697	-3.62	4605908.50172383	20.122972455408	8.59352394310905	3.70879456494655	167.601497126785	32.9442726597736	0	22.9980473331356	17.3234281645677	5.89072392202591	0	0	0	4.98397852094721	0	5.15666325712545	24.2654682738464	11.126902983394	42.6587852476652	32.9442726597736	0	0	10.1406417780727	0	0	42.6587852476652	24.2654682738464	0	57.3391024031233	28.4211777228003	0	34.4970709997034	0	52.7994270257379	0	0	0	28.7885632108198	0	22.8420314034198	0	94.3	0	0	0	5.89072392202591	51.4483784810973	0	28.4391901651101	38.4850633564015	0	10.1406417780727	32.9442726597736	37.6518798969425	0	4.48173374905518	4.0717861079617	1.25706790123457	3.52959702363195	6.94247942386831	0	0	9.23212256397248	0.3	29	0	9	0	0	0	2	1	3	9	0	9	8	0	0	0	3	3.4552	104.482	3.15602015552184
CHEMBL1798015	COc1cc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(OC)c1OC	12.2374476725455	-0.504168212327176	12.2374476725455	0.089792768959436	0.720432890492271	419.478	390.246	419.205635648	164	0	0.409778458860527	-0.492689945887175	0.492689945887175	0.409778458860527	1.06666666666667	1.66666666666667	2.16666666666667	16.5707831996351	9.9685100535509	2.29996496970385	-2.31754471883732	2.40589310215575	-2.40895527675934	5.68115440836813	0.019772551925901	1.71323792974254	856.102240033904	21.8885405781318	18.3516084615981	18.3516084615981	14.250863317431	9.87294305078555	9.87294305078555	8.1119009884504	8.1119009884504	4.86055587431793	4.86055587431793	3.36395678906002	3.36395678906002	-2.97	5103536.00056985	21.7320307190502	8.80751061268779	4.77275746508546	175.787431879202	28.370456483024	5.60105081098369	11.4990236665678	17.4646402533097	0	6.09324007093842	0	4.79453718407182	4.98397852094721	0	5.15666325712545	45.7455889818471	24.5708703496835	21.3293926238326	28.2650839362454	6.09324007093842	0	15.0405515089231	0	45.131811702069	34.4189054356577	18.0234580589491	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	0	61.153747826503	4.73686295380005	0	45.4214848131112	16.6558290738966	0	11.3878559896969	0	96.15	5.60105081098369	4.79453718407182	0	12.0111461170998	47.6166282233997	12.841643245852	0	38.3620364916063	20.7712115990719	10.1406417780727	23.4705467521735	27.1107318646717	0	18.533303489658	4.12727212992635	0.195545627524652	2.62788201665143	3.55773016185354	1.17712981759199	6.75523243438343	4.66517245773887	0.571428571428571	30	0	9	0	1	1	1	1	2	8	0	9	5	0	1	1	3	3.8769	109.172	4.24488773360493
CHEMBL1798014	COc1cc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1OC1CCCC1	12.2729065911774	-0.491996820760984	12.2729065911774	0.126671698127777	0.628997422185946	443.544	410.28	443.242021156	174	0	0.409778458860527	-0.492844282531147	0.492844282531147	0.409778458860527	1.09375	1.8125	2.46875	16.5705201583798	9.96856155271855	2.29963218554367	-2.31754302718398	2.35325486714931	-2.4089552064721	5.67867778733646	0.019771817777008	1.38895761405168	921.956168564075	22.7169677028779	19.4264878342597	19.4264878342597	15.3198130026523	11.4878544992825	11.4878544992825	9.5878409672926	9.5878409672926	5.95528796873763	5.95528796873763	4.24357475592862	4.24357475592862	-2.77	21343730.9682891	22.4248713717888	9.38361691980926	5.3402397761537	188.762881839355	23.633593529224	5.60105081098369	11.4990236665678	11.7151284200258	0	6.09324007093842	0	4.79453718407182	4.98397852094721	0	5.15666325712545	77.4952425420128	24.5708703496835	13.2137639290258	23.5282209824453	6.09324007093842	0	15.0405515089231	0	76.9190645815213	20.1993103531027	24.0898251274107	0	22.8868796562647	9.4737259076001	4.79453718407182	11.4990236665678	0	53.0381191316962	4.73686295380005	0	71.1047713048152	22.7221961423582	0	11.3878559896969	0	86.92	5.60105081098369	4.79453718407182	0	18.1151125048481	30.5541530651349	36.9962498166849	12.841643245852	12.009707272128	38.9703128044567	10.1406417780727	18.7336837983735	22.7105711264015	0	18.6489181236018	4.1848732259203	0.329126221660761	2.68424398260626	5.7484264114436	6.12698746663012	6.84391358675304	1.63960652164931	0.625	32	0	8	1	1	2	1	1	2	7	0	8	5	1	1	2	4	5.18110000000001	118.952	3.5012760292521
CHEMBL1795421	COc1cc(-c2noc(C3CCNCC3)n2)cc(OC)c1OC	5.46035478080121	0.319018014613253	5.46035478080121	0.319018014613253	0.90498082869043	319.361	298.193	319.153206152	124	0	0.229671301539862	-0.492689945887175	0.492689945887175	0.229671301539862	1.04347826086957	1.69565217391304	2.26086956521739	16.5303713079701	9.98164056270037	2.22694353637477	-2.18121019076224	2.40403845764873	-2.26258191147484	5.65947211019015	0.319922951446708	1.93301940523428	640.090113735367	16.2338400397525	13.5878982851704	13.5878982851704	11.2618814529232	7.61161506649265	7.61161506649265	5.39451080170347	5.39451080170347	4.05305562527155	4.05305562527155	2.79733743888089	2.79733743888089	-2.28	307273.425249394	15.609425461218	6.86834721848965	3.0962124737184	134.477682491073	24.0504724023798	0	11.4990236665678	17.4646402533097	0	0	0	0	4.98397852094721	0	5.15666325712545	38.0638901946004	11.4813575378584	21.3293926238326	18.7336837983735	0	0	15.457430382079	0	18.7595492920134	34.4189054356577	18.0234580589491	0	28.6363914895486	19.5273774654065	0	17.2485354998517	0	44.5595472137304	0	0	24.6502732140393	16.6558290738966	0	11.3878559896969	0	78.64	0	0	0	0	34.8815699660389	31.4946075493742	0	21.3293926238326	12.1327341369232	15.457430382079	18.7336837983735	21.5177889635984	0	4.55299650415722	7.43845504434592	0.767068924792139	3.20697493535472	3.63573916603679	2.02160336703807	1.9574633827105	4.73524304529959	0.5	23	1	7	0	1	1	1	1	2	7	1	7	5	0	1	1	3	2.2294	84.2347000000001	3.75547548842992
CHEMBL1795420	COc1cc(-c2noc(C3CCNCC3)n2)ccc1OC1CCCC1	6.09237933755024	0.302258240720195	6.09237933755024	0.302258240720195	0.895455341281409	343.427	318.227	343.18959166	134	0	0.229671283368979	-0.492844282531147	0.492844282531147	0.229671283368979	1.08	1.88	2.64	16.5216484110631	9.98170720725804	2.22647761574964	-2.18146570669642	2.34837070666143	-2.26258066202211	5.60344905192438	0.200590922118052	1.52432074149244	703.689922256149	17.0622671644987	14.662777657832	14.662777657832	12.3308311381445	9.22652651498956	9.22652651498956	6.87045078054568	6.87045078054568	5.14778771969125	5.14778771969125	3.67695540574949	3.67695540574949	-2.08	1287701.46765936	16.3917649748514	7.43517601599199	3.63451379227119	147.453132451226	19.3136094485798	0	11.4990236665678	11.7151284200258	0	0	0	0	4.98397852094721	0	5.15666325712545	69.813543754766	11.4813575378584	13.2137639290258	13.9968208445734	0	0	15.457430382079	0	50.5468021714658	20.1993103531027	24.0898251274107	0	22.8868796562647	14.7905145116064	0	11.4990236665678	0	36.4439185189236	0	0	50.3335597057434	22.7221961423582	0	11.3878559896969	0	69.41	0	0	0	0	17.8462769319096	61.7259983838199	12.841643245852	7.10979754127753	18.1991012053848	15.457430382079	13.9968208445734	17.1228005535063	0	4.61059760015117	7.52055279129132	0.888478127362056	3.21593182520942	5.85938161375661	7.11150899180626	2.00675665210478	1.6639918448121	0.578947368421053	25	1	6	1	1	2	1	1	2	6	1	6	5	1	1	2	4	3.5336	94.0147000000001	4.93181413825384
CHEMBL605515	COc1cc(-c2noc(N(C(C)=O)C(C)=O)c2-c2ccc(Cl)cc2)cc(OC)c1OC	12.1933225784957	-0.504346706662121	12.1933225784957	0.005624238893088	0.548773951966369	444.871	423.703	444.108814072	162	0	0.248757755197645	-0.49269098803497	0.49269098803497	0.248757755197645	0.903225806451613	1.45161290322581	1.90322580645161	35.4956919527337	9.99453365162981	2.29506312903848	-2.15973734707776	2.45305843983556	-2.32649076548314	6.30244613732992	-0.124047329570245	2.32613517905188	1084.52496382573	22.7063778233275	17.6859830219301	18.4419119679485	14.815299465538	9.19154109954793	9.56950557255716	6.50568789825445	6.94212367872644	4.57800756136662	4.82998387670611	3.23340384399922	3.35939200166896	-3.52	8387613.6111565	22.1716355683038	9.09363999901825	4.19829633727839	183.792299668887	18.7336837983735	5.69392799484846	11.4990236665678	23.4480534938479	0	0	9.58907436814364	4.89990973085048	0	0	28.8903372842812	29.8289197655434	24.4335592048196	26.8928441155296	28.3227581665171	29.2994815507965	0	5.15666325712545	0	13.8474743993812	26.2293023546831	41.420835724511	0	39.6328179697912	19.1104985922506	5.88418220186101	17.2485354998517	11.6009398902325	38.3004153396611	9.58907436814364	0	13.8474743993812	40.921297347743	5.02263331374133	22.3842824699395	0	91.1	11.814359458703	9.58907436814364	0	5.88418220186101	44.6554512835325	4.89990973085048	35.1768670232138	36.3982024107697	0	5.15666325712545	30.334623688606	21.755913482945	6.04096525973141	25.3156412832197	4.70458885347323	2.04057495065928	0.243695558117308	10.2878915413902	0	2.54498489325329	4.510188621655	0.227272727272727	31	0	8	0	0	0	2	1	3	7	0	9	6	0	0	0	3	4.5872	115.882	5.58004425151024
CHEMBL594562	COc1cc(-c2noc(NC(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	11.8487035345206	-0.322885468874827	11.8487035345206	0.153263600193164	0.508173384314794	458.467	432.259	458.168915792	176	0	0.239278425393805	-0.492691976685597	0.492691976685597	0.239278425393805	0.727272727272727	1.15151515151515	1.51515151515152	16.5371725802531	9.98856351889655	2.25495169895824	-2.15528450463845	2.47635132757076	-2.05675783970707	5.96732734611572	-0.113856435930168	2.32402084049835	1105.34854094199	24.1205913857006	19.5226009959694	19.5226009959694	15.9124771205147	9.79806496498217	9.79806496498217	6.74452146067742	6.74452146067742	4.8732125946927	4.8732125946927	3.44339839917706	3.44339839917706	-4.08	24244830.3305375	23.5803445188434	10.0273466711177	4.45070066044601	190.823117658284	32.9442726597736	5.69392799484846	22.9980473331356	23.2903855977803	0	0	10.1113257880782	0	0	0	5.15666325712545	29.8289197655434	12.4871886913876	48.2222367393622	37.7388098438455	11.7913619312125	0	5.15666325712545	0	6.92373719969062	47.9755738516715	24.2654682738464	0	56.8813534696429	33.7379663268066	5.88418220186101	34.4970709997034	0	53.7226282341421	4.79453718407182	0	6.92373719969062	28.7885632108198	0	22.3842824699395	0	110.51	0	4.79453718407182	0	11.7913619312125	56.8813534696429	0	49.5825224473558	24.2654682738464	0	10.4734518611318	32.9442726597736	38.2633579728311	0	11.8487035345206	6.89835978835979	2.13690512933569	2.4212621308599	6.94232520786092	0	1.3755942984785	9.11349193775344	0.304347826086956	33	1	10	0	0	0	2	1	3	9	1	10	9	0	0	0	3	4.0186	120.9907	4.82739706879014
CHEMBL595269	COc1cc(-c2noc(NC(C)=O)c2-c2ccc(Cl)cc2)cc(OC)c1OC	11.6044336896069	-0.275180039995456	11.6044336896069	0.234790905559755	0.645967824990485	402.834	383.682	402.098249388	146	0	0.239273690592294	-0.492690988034991	0.492690988034991	0.239273690592294	1	1.60714285714286	2.10714285714286	35.4956917902187	9.99865549470311	2.23023632450435	-2.13607179582196	2.44453173462042	-2.05343213335097	6.3021006564799	-0.113854995725756	2.23291043332894	973.325802066147	20.2587840661348	15.8305211359663	16.5864500819847	13.4770955080865	8.31659656106607	8.69456103407529	5.83739942850195	6.27383520897393	4.05270667939245	4.30468299473193	2.83452946753934	2.96051762520908	-3.19	2298830.25480195	19.5682472483434	8.22474951701818	3.74723243327848	166.690921853455	18.7336837983735	5.69392799484846	11.4990236665678	17.5408737644964	0	0	10.1113257880782	0	0	0	28.8903372842812	29.8289197655434	17.5098220051289	26.8928441155296	23.5282209824453	23.392301821445	0	5.15666325712545	0	6.92373719969062	26.6461812278389	41.420835724511	0	39.6328179697912	19.5273774654065	5.88418220186101	17.2485354998517	11.6009398902325	32.3932356103095	4.79453718407182	0	6.92373719969062	40.921297347743	5.02263331374133	22.3842824699395	0	82.82	0	4.79453718407182	0	11.7913619312125	39.0919997918355	5.563451491697	28.2531298235232	24.2654682738464	12.1327341369232	10.4734518611318	30.334623688606	21.6369048571245	6.01075221103457	11.6044336896069	7.43122050922195	2.5596471350886	1.37473929698737	10.6631882156155	0	1.39610355773776	4.60078830536075	0.2	28	1	7	0	0	0	2	1	3	6	1	8	6	0	0	0	3	4.6462	106.3447	5.71896663275227
CHEMBL403817	COc1cc(-n2c(-c3ccc(Br)cc3)cn(C(C)=O)c2=O)cc(OC)c1OC	13.0086025289746	-0.486396565570673	13.0086025289746	0.380043199378517	0.596007245629578	447.285	428.133	446.047733808	146	0	0.339586917201944	-0.492633178960235	0.492633178960235	0.339586917201944	0.964285714285714	1.53571428571429	2	79.9187312513606	10.1371748565581	2.20458590352359	-2.15132993154584	2.39467519490244	-2.26256052518867	9.10299856226427	0.093201287515464	2.33645522276357	1057.96088428473	20.4219207729514	15.8550850006558	17.4410815397705	13.404615863015	8.3253235905729	9.11832186013025	5.9117763998906	6.82745192868229	4.27658448490893	4.80524999794716	2.94176349584882	3.20609625236794	-3	2100798.72713873	19.7530864197531	7.935	3.42628501077254	169.750280973009	14.2105888614001	0	11.4990236665678	11.6566915626354	0	5.68974339820347	9.36163683186318	9.36163683186318	0	0	28.0626780348726	12.1327341369232	35.2894859157563	32.7107068933646	19.005126045472	21.8371236273009	0	9.13419929558271	0	6.92373719969062	21.3293926238326	57.5520460804904	0	34.1933012610807	19.9003322596036	0	17.2485354998517	15.9299438979493	36.3707716487668	0	0	11.7182743837624	51.862302682287	0	16.944765761229	0	71.69	5.68974339820347	9.58907436814364	0	5.90717972935151	28.6298497693837	14.6032706553208	39.0170730429277	12.1327341369232	24.2654682738464	15.9299438979493	14.2105888614001	19.5569542003428	3.403154299455	24.9765191782891	0	1.3269769883262	0.842321134886972	10.7735148442093	1.52489016439909	1.33957304526749	4.50609614482408	0.2	28	0	7	0	0	0	2	1	3	7	0	8	5	0	0	0	3	3.7544	109.1215	5.50863830616573
CHEMBL272345	COc1cc(-n2c(-c3ccc(F)cc3F)cn(C(C)=O)c2=O)cc(OC)c1OC	14.4646255670669	-0.882505826404636	14.4646255670669	0.052752739984884	0.652816339116295	404.369	386.225	404.118378116	152	0	0.339588577692486	-0.492633178960111	0.492633178960111	0.339588577692486	0.96551724137931	1.58620689655172	2.06896551724138	19.1454647248762	10.1209483296331	2.22136153486222	-2.15258389941771	2.39594175409756	-2.26304772847994	5.77928399309591	0.093198850493248	2.37804668742292	1125.25381897683	21.2921642609544	16.1556992044754	16.1556992044754	13.815299465538	8.43097249374418	8.43097249374418	6.02905159785572	6.02905159785572	4.34368257622921	4.34368257622921	3.00467785270033	3.00467785270033	-3.62	2978837.63770923	20.122972455408	7.7829052311026	3.46316735604389	164.21380417322	14.2105888614001	11.6344416820918	11.4990236665678	11.6566915626354	0	5.68974339820347	9.36163683186318	18.1424669272128	0	0	0	12.1327341369232	36.8831334683855	32.7107068933646	27.7859561408216	5.90717972935151	0	9.13419929558271	0	6.92373719969062	21.3293926238326	58.6474011782882	0	34.1933012610807	19.9003322596036	8.78083009534964	17.2485354998517	0	36.3707716487668	0	11.6344416820918	11.7182743837624	41.323216097993	0	16.944765761229	0	71.69	23.2313648096468	18.3699044634933	0	28.4437894277968	11.8158789017455	15.2005663640443	52.6490746005211	0	0	0	14.2105888614001	45.6541531169266	0	24.8392331805567	0	-0.497270696858989	-1.3955489986271	5.92330225917528	1.19858064058957	1.20012576635593	4.24409139854875	0.2	29	0	7	0	0	0	2	1	3	7	0	9	5	0	0	0	3	3.2701	101.3375	4.46470587995723
CHEMBL402500	COc1cc(-n2c(-c3ccc(O)cc3)c[nH]c2=O)cc(OC)c1OC	12.3795901832955	-0.308011148904005	12.3795901832955	0.153674632846711	0.744201265178902	342.351	324.207	342.121571676	130	0	0.330113235266394	-0.507966229527602	0.507966229527602	0.330113235266394	0.96	1.56	2.08	16.5300766524268	10.13127727355	2.17378214223907	-2.15099694133965	2.39334708780063	-2.15702797428499	5.65098050665895	0.323969599386382	2.22114319218385	915.840545506838	17.9743270157587	14.0688722371828	14.0688722371828	12.0832486579691	7.48908665593403	7.48908665593403	5.24489114317484	5.24489114317484	3.84711508873069	3.84711508873069	2.66590545747306	2.66590545747306	-3.35	604834.810728364	16.5057674686786	6.64107962744326	2.91366235349359	143.575589304131	24.3010947771881	5.74951183328391	11.4990236665678	5.74951183328391	0	5.68974339820347	4.56709964779136	4.79453718407182	0	0	0	24.2654682738464	23.8930292002333	32.7107068933646	19.3171162562409	0	0	9.55107816873857	0	0	21.3293926238326	53.079326564658	0	39.9428130943646	19.9003322596036	0	22.9980473331356	0	35.9869981874119	0	0	0	47.3895831664546	0	16.944765761229	0	85.71	0	9.90106457891253	0	11.4392552314874	28.6298497693837	5.563451491697	25.896492271624	42.5950459823827	0	4.98397852094721	14.2105888614001	17.5227646224927	0	15.0639950239355	9.46610211041394	1.65772930314101	1.4932397846395	9.97078871672126	1.60902659674981	0	4.54968717523961	0.166666666666667	25	2	7	0	0	0	2	1	3	6	2	7	5	0	0	0	3	2.564	93.1465	4.51999305704285
CHEMBL272305	COc1cc(-n2c(-c3ccc([N+](=O)[O-])cc3)cn(C(C)=O)c2=O)cc(OC)c1OC	13.0178617882338	-0.606365058369026	13.0178617882338	0.091265318442446	0.450680991884433	413.386	394.234	413.122299948	156	0	0.339586917402451	-0.492633178960235	0.492633178960235	0.339586917402451	1	1.56666666666667	2	16.628477606412	10.1245081731133	2.20980098805736	-2.15090167354259	2.39500639219209	-2.26257703858006	5.77964119865975	-0.384431326408116	2.30586113091509	1151.09615660178	21.999271042141	16.7408307040743	16.7408307040743	14.315299465538	8.72509652348838	8.72509652348838	6.20886718448682	6.20886718448682	4.51048603641707	4.51048603641707	3.07502114015398	3.07502114015398	-4.08	5158329.60106127	20.6490580537106	8.11386617912709	3.49982873470814	170.535709089868	14.2105888614001	0	11.4990236665678	11.6566915626354	5.68738627468356	5.68974339820347	19.4759551006287	9.36163683186318	0	0	0	12.1327341369232	42.9495005368471	37.6340179421823	23.9284370942896	11.5945660040351	0	9.13419929558271	0	6.92373719969062	21.3293926238326	63.1936448334236	0	34.1933012610807	19.9003322596036	5.68738627468356	17.2485354998517	0	41.2940826975845	0	10.1143182687656	11.7182743837624	47.3895831664546	0	16.944765761229	0	114.83	16.5202341763727	19.7033926369092	0	5.68738627468356	34.1933012610807	4.56709964779136	63.2825413167741	12.1327341369232	0	0	14.2105888614001	18.2768151029084	0	35.4243191363292	10.9480998424057	0.532624646494147	0.515729460568025	8.80245002939447	1.38394628684807	1.26442841716832	4.3515870778837	0.2	30	0	10	0	0	0	2	1	3	9	0	10	6	0	0	0	3	2.9001	108.0759	4.48280410205003
CHEMBL1830547	COc1cc(/C(=C2\O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2ccc3ccccc3c2)cc(OC)c1OC	6.79743291761149	-0.804191043127281	6.79743291761149	0.323802677968443	0.388811699486907	548.632	512.344	548.241018112	212	0	0.202799072365858	-0.492691995123457	0.492691995123457	0.202799072365858	0.725	1.425	2.05	16.7848479513611	9.91788781044886	2.58217978182308	-2.26507345805352	2.48854882674452	-2.40267827239745	5.90854045995893	-0.186662821332631	1.57444157941815	1433.29594558108	28.233475560823	23.9786466043626	23.9786466043626	19.1255847580795	13.5062303137641	13.5062303137641	11.185547711917	11.185547711917	7.60909654886531	7.60909654886531	5.90028899499621	5.90028899499621	-3.3	1236226658.54386	26.8986439625278	9.9585573000285	4.68652140770066	234.210501030925	37.8949036304004	24.0710640349011	29.1772123594573	5.74951183328391	0	0	0	0	0	0	36.3982024107697	67.7934014164709	5.57310453006927	27.9362745883455	37.8949036304004	16.3455529589989	0	0	0	63.6850366548969	27.9362745883455	71.4833714712047	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	63.9263624444799	23.6843147690002	0	38.8218517821565	60.3564684878107	0	16.3455529589989	0	73.84	23.7821550806378	0	0	12.2079327754966	29.6145823360208	27.4724559423928	0	21.3293926238326	51.9604170726089	30.331835342308	37.8949036304004	48.9397966183966	0	0	2.24883225604929	2.63702619782481	0.75283606181115	18.4972930348966	-1.60258440825315	8.0502907086341	4.80984286397394	0.4375	40	0	8	0	3	3	3	0	3	8	0	8	6	0	3	3	6	5.69540000000001	149.67	5.24168192223071
CHEMBL3409059	COc1cc(/C(C#N)=C/c2c[nH]c3ccccc23)cc(OC)c1OC	9.66267109158478	0.498272253473372	9.66267109158478	0.498272253473372	0.708075554467194	334.375	316.231	334.131742436	126	0	0.202799844963359	-0.492691609134144	0.492691609134144	0.202799844963359	1.04	1.72	2.32	16.5299381402629	10.0214078193705	2.15235881430784	-2.13380762997264	2.39841249497536	-1.96336795222062	5.97748795266584	0.324027793239898	2.14067156096396	955.010216296396	17.8111903089421	14.2907606204086	14.2907606204086	12.2105698579069	7.69747545078549	7.69747545078549	5.37343187561249	5.37343187561249	4.01726561226279	4.01726561226279	2.78563001740922	2.78563001740922	-3.39	714387.470427891	16.4671626929988	7.01610620041693	3.0207827728101	145.612587302495	19.1945673823474	0	11.4990236665678	5.74951183328391	0	0	0	0	5.26189155473849	0	18.1991012053848	29.8385728039157	22.6632199953911	32.9717184666941	14.2105888614001	22.5520495689842	5.26189155473849	4.98397852094721	0	0	21.3293926238326	53.7219489657767	0	23.317756812644	14.2105888614001	0	17.2485354998517	0	26.3133711447798	0	11.3311128675308	11.126902983394	42.5950459823827	0	22.5520495689842	0	67.27	0	5.26189155473849	0	0	28.385091521618	16.4663764237781	0	33.4621267607558	36.5383319522934	11.0531998337395	14.2105888614001	16.0761740784468	0	3.20905575328285	10.720718931091	3.16955629332388	1.52035868372449	13.7490310080899	3.7356320861678	0	4.65280649920666	0.15	25	1	5	0	0	0	2	1	3	4	1	5	5	0	0	0	3	4.25788	97.8807	7.26760624017703
CHEMBL3409052	COc1cc(/C(C#N)=C/c2cc3ccccc3n2Cc2ccc(C#N)cc2)cc(OC)c1OC	10.0365974258926	0.46123853719633	10.0365974258926	0.46123853719633	0.340629689878109	449.51	426.326	449.173941596	168	0	0.202799845024263	-0.492691609103698	0.492691609103698	0.202799845024263	0.882352941176471	1.55882352941176	2.14705882352941	16.5299657202497	10.040166773043	2.16215128562821	-2.13958394819871	2.39928407743102	-2.01934639661486	5.93240662070197	0.324027489772982	1.84169187055851	1426.26591981636	24.0787750224437	19.2016956693535	19.2016956693535	16.6087480056739	10.6094442056915	10.6094442056915	7.60672187841918	7.60672187841918	5.65473603449427	5.65473603449427	3.95965772204313	3.95965772204313	-4.68	66412100.5651991	22.5116723850603	9.85184425532677	4.30292156608817	198.002116905417	18.7776885091915	0	11.4990236665678	5.74951183328391	0	0	0	0	10.523783109477	0	30.331835342308	53.6011255009975	23.1416093328421	44.6043912711834	14.2105888614001	22.5520495689842	10.523783109477	4.56709964779136	0	6.54475640591258	21.3293926238326	89.1143202230172	0	29.3869781254363	14.2105888614001	0	17.2485354998517	0	25.896492271624	6.54475640591258	22.6622257350615	22.3842824699395	66.7300377530777	0	22.5520495689842	0	80.2	0	5.26189155473849	0	0	40.4932994192276	22.1603044186265	0	33.4621267607558	48.5405895860652	28.8382764102991	19.4724804161386	18.4972462262712	0	0	20.2037946871329	4.7390435623233	1.43816852409142	25.6866035302451	1.86541398966994	0.596248584501651	4.64014756243117	0.142857142857143	34	0	6	0	0	0	3	1	4	6	0	6	7	0	0	0	4	5.65126000000001	131.779	6.97881070093006
CHEMBL3409063	COc1cc(/C(C#N)=C/c2coc3ccccc23)cc(OC)c1OC	9.64226292831948	0.463709372637944	9.64226292831948	0.463709372637944	0.64131066022147	335.359	318.223	335.115758024	126	0	0.202799844963477	-0.492691609134084	0.492691609134084	0.202799844963477	1.04	1.72	2.32	16.5300023500474	10.0214078199118	2.15446356486897	-2.13346404363232	2.3992119144852	-1.96334066012584	5.96985970649944	0.32402778999792	2.14067156096396	953.765103798559	17.8111903089421	14.1990089108724	14.1990089108724	12.2105698579069	7.59862672181813	7.59862672181813	5.27103463692951	5.27103463692951	3.90694791960341	3.90694791960341	2.68236688225858	2.68236688225858	-3.39	714387.470427891	16.4671626929988	7.01610620041693	3.0207827728101	145.197756145558	18.6277397984535	5.58302014164224	11.4990236665678	5.74951183328391	0	0	0	0	5.26189155473849	0	18.1991012053848	29.8385728039157	10.9496757061618	39.2348814623332	18.6277397984535	22.6183689930102	5.26189155473849	0	0	0	21.3293926238326	53.7882683898027	0	23.317756812644	14.2105888614001	0	17.2485354998517	0	21.3293926238326	0	11.3311128675308	11.126902983394	47.0785163434621	0	22.6183689930102	0	64.62	0	5.26189155473849	0	0	28.385091521618	16.532695847804	0	45.8013098632288	24.2654682738464	6.06922131279227	18.6277397984535	21.5747033522367	0	0	10.5891996567145	2.74066740443499	1.47676300471214	13.4043257926704	3.4231320861678	0	4.62454203639674	0.15	25	0	5	0	0	0	2	1	3	5	0	5	5	0	0	0	3	4.52278	95.796	5.73518217699046
CHEMBL3409056	COc1cc(/C(C#N)=C/c2nc3ccccc3s2)cc(OC)c1OC	9.61502054988662	0.470656651549509	9.61502054988662	0.470656651549509	0.637428621323225	352.415	336.287	352.088163372	126	0	0.202799845056697	-0.492691609087484	0.492691609087484	0.202799845056697	1.08	1.76	2.32	32.1335391552865	10.053154258546	2.15325741626007	-2.13251504795082	2.39875832983498	-1.963383273078	7.18935867511658	0.324027720973651	2.09891326040155	927.738155438715	17.8111903089421	14.0688722371828	14.8853688181105	12.1937331055013	7.47558706755969	8.29208364848742	5.1036589912035	6.16588598829345	3.67442351599825	4.65783415164578	2.49199192133134	3.40293829982227	-3.04	689964.99549471	16.8051063402833	7.24064056514905	3.275741294003	149.263438132839	14.2105888614001	5.00762369685276	11.4990236665678	5.74951183328391	0	0	0	4.98397852094721	5.26189155473849	11.3367858779347	12.1327341369232	35.9049398723773	0	43.1883391007795	14.2105888614001	33.2025311489232	5.26189155473849	4.98397852094721	0	0	21.3293926238326	46.9692775993194	0	23.317756812644	14.2105888614001	0	17.2485354998517	11.3367858779347	26.3133711447798	0	11.3311128675308	10.5710751885498	36.3982024107697	0	21.8657452709885	0	64.37	0	5.26189155473849	0	0	28.385091521618	15.2242443309381	11.3367858779347	39.5381468675897	24.2654682738464	11.0531998337395	14.2105888614001	17.1169614386669	1.5374007149156	4.54870417611489	10.3849295582431	2.06527511943457	1.49595060734987	13.6123555148388	1.76920256991686	0	4.63588696718612	0.157894736842105	25	0	5	0	0	0	2	1	3	6	0	6	5	0	0	0	3	4.38628	99.2020000000001	6.4672456210075
CHEMBL3985487	COc1cc(/C=C(\C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	13.3801595491783	-0.565632866925463	13.3801595491783	0.029159913400117	0.231277494615141	518.606	484.334	518.230453428	200	0	0.18930060008616	-0.504254343566304	0.504254343566304	0.18930060008616	0.894736842105263	1.42105263157895	2	16.4771360985518	9.71362361655943	2.3077881336855	-2.34972785335769	2.40611475591824	-2.26825419404233	6.30205493206496	-0.116185352608115	2.00747227954881	1341.99184433165	28.0348049480737	22.3170507410039	22.3170507410039	17.9607646405846	12.2636676804152	12.2636676804152	9.8507975863263	9.8507975863263	6.77458721012945	6.77458721012945	4.44175406174275	4.44175406174275	-4.1	152549645.310132	28.4709918451905	11.963711178848	6.60644910105609	222.59099013252	24.7933080921222	0	34.5645372258655	0	0	0	9.58907436814364	0	0	0	38.1322487499722	89.9470115528201	0	25.8966660003726	34.3823824602659	23.7185301063976	0	0	5.41499046939678	39.7168212326722	14.2195950825551	82.4724793048731	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	47.2096335475554	9.58907436814364	5.41499046939678	44.7397578283179	71.3455763214791	0	12.1520402136678	0	113.29	17.6704562804782	24.9086565526658	0	33.9861423326017	17.54772460632	17.5670306830645	56.7227767152754	24.2751213122187	6.92373719969062	13.8474743993812	9.4737259076001	10.2706929803859	0	26.6571098856401	30.0757301475226	2.4527075884491	-0.673212544169537	9.16068657442589	8.15801913117479	5.97882552977541	2.83610737346251	0.290322580645161	38	3	7	1	0	1	2	0	2	7	3	7	9	0	0	0	3	5.40360000000001	147.2044	5.92081875395238
CHEMBL558067	COc1cc(/C=C(\C(=O)/C=C/C2=C(C)CCCC2(C)C)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	13.5647893451713	-0.550672923490383	13.5647893451713	0.081772830407789	0.182606639766216	562.659	524.355	562.256668176	218	0	0.200275546364194	-0.501699209870936	0.501699209870936	0.200275546364194	0.75609756097561	1.19512195121951	1.63414634146341	16.4971061473647	9.72376061545031	2.26835603188869	-2.32408075816102	2.41201982222602	-2.19109480966841	6.30232436851461	-0.116183979769876	2.08089033330188	1389.11358599367	30.3192619984499	24.6613897000494	24.6613897000494	19.4474578480291	13.2201769609276	13.2201769609276	10.4326865224042	10.4326865224042	7.21719068529461	7.21719068529461	4.95827077661869	4.95827077661869	-4.46	625394949.965928	31.0727699215448	13.2632660600463	7.1955627219093	240.753731068131	29.1605066048816	0	34.5645372258655	11.4990236665678	0	0	9.58907436814364	0	0	0	31.5726191431183	90.7947286456768	0	34.0122946951794	38.7495809730253	23.7185301063976	0	0	5.41499046939678	40.0336764678499	28.4391901651101	70.3397451679499	0	34.4970709997034	18.9474518152002	0	34.4970709997034	0	50.2187348475214	9.58907436814364	5.41499046939678	51.1605794512439	59.2128421845559	0	12.1520402136678	0	111.52	11.5664898927299	19.8021291578251	0	45.4851659991695	11.126902983394	24.8355693988473	70.4491092594382	12.1327341369232	6.07602010683388	20.7712115990719	18.9474518152002	20.8790499908808	0	27.0761193007646	20.5114620460312	3.08407532912701	-0.767573875295388	6.11373254650366	10.535861816103	6.37916833904554	5.60477117350617	0.333333333333333	41	2	8	1	0	1	2	0	2	8	2	8	11	0	0	0	3	6.45000000000001	158.9186	4.90308998699194
CHEMBL558527	COc1cc(/C=C(\C(=O)/C=C/C2=C(C)CCCC2(C)C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	13.3611331886341	-0.483944843369446	13.3611331886341	0.010750994276913	0.23308111007688	502.607	468.335	502.235538808	194	0	0.189300600086063	-0.504254343566304	0.504254343566304	0.189300600086063	0.864864864864865	1.40540540540541	1.97297297297297	16.4770805268768	9.72376232759228	2.26668635501935	-2.32407672785478	2.40396435742582	-2.19107244712032	6.30203551090691	-0.116181475723083	1.98985975155954	1306.97347378537	27.1645614600706	21.9995936575009	21.9995936575009	17.5500810380617	12.1620987562027	12.1620987562027	9.74719545038188	9.74719545038188	6.62047893937831	6.62047893937831	4.5330710710586	4.5330710710586	-4.06	100981577.497137	27.5262859513193	11.7830480658169	6.78912703764172	217.796756380324	19.6867806972815	0	34.5645372258655	0	0	0	9.58907436814364	0	0	0	43.7053532800415	90.7947286456768	0	19.7926996126243	29.2758550654251	23.7185301063976	0	0	5.41499046939678	40.0336764678499	14.2195950825551	82.4724793048731	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	35.9991397649664	9.58907436814364	5.41499046939678	51.1605794512439	71.3455763214791	0	12.1520402136678	0	93.06	11.5664898927299	19.8021291578251	0	33.9861423326017	11.126902983394	24.8355693988473	50.1534940700492	30.3414883806803	6.07602010683388	20.7712115990719	9.4737259076001	10.2945892433618	0	26.6260259119271	19.7398774391444	3.45871842649007	-0.445782654204716	9.31431374414447	10.8059817196312	6.41919590014579	2.87041360269319	0.290322580645161	37	2	6	1	0	1	2	0	2	6	2	6	9	0	0	0	3	6.43280000000001	145.8146	5.3767507096021
CHEMBL2237333	COc1cc(/C=C(\C(=O)O)c2ccccc2)cc(OC)c1OC	11.5808621504157	-1.00930395460653	11.5808621504157	0.180437925170069	0.654193852810448	314.337	296.193	314.115423676	120	0	0.335815542835218	-0.492692395828502	0.492692395828502	0.335815542835218	0.956521739130435	1.52173913043478	1.95652173913043	16.5300383656379	10.0226211141469	2.14729301923669	-2.1299283503332	2.38634742775337	-1.99965527046036	6.20212803873422	-0.129802683625166	2.5736123814897	694.441845905973	16.8196264773794	13.1990089108724	13.1990089108724	11.1000854103747	6.90758266016113	6.90758266016113	4.68786392582994	4.68786392582994	3.31326224469027	3.31326224469027	2.23762450573368	2.23762450573368	-2.95	151769.082014599	16.4210202492651	7.3545671745255	3.63163062884348	134.284938520517	19.3171162562409	0	11.4990236665678	5.74951183328391	0	5.96930528795185	0	4.79453718407182	0	0	30.331835342308	29.3356572271511	0	26.9024971539019	24.1116534403127	17.618429924855	0	0	0	0	21.3293926238326	53.5914724626253	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.4052253066252	4.79453718407182	0	11.126902983394	42.4645694792313	0	11.6491246369032	0	64.99	5.96930528795185	9.90106457891253	0	5.57310453006927	28.3754384832457	0	21.3293926238326	42.4742225176035	6.06636706846161	0	14.2105888614001	15.8342168945172	0	11.5808621504157	9.48628117913832	1.43923865688251	0.389341432560679	12.3207932360782	1.57157407407407	0	4.54435904299992	0.166666666666667	23	1	5	0	0	0	2	0	2	4	1	5	6	0	0	0	2	3.3376	88.0468	4.05551732784983
CHEMBL1224641	COc1cc(/C=C/C(/C=C/c2ccc(O)c(OC)c2)=C(C#N)C#N)ccc1O	9.66549496431663	-0.051864187032838	9.66549496431663	0.019747831541247	0.580033206365949	374.396	356.252	374.126657056	140	0	0.160571735307231	-0.504254343566445	0.504254343566445	0.160571735307231	0.821428571428571	1.25	1.60714285714286	16.477000765345	10.0525264906872	2.03938800133122	-2.04272613864649	2.28102386148187	-1.85745163476791	5.65697611173403	0.373151019448802	2.38045456552338	955.977885625459	20.5182970901287	15.3788536548238	15.3788536548238	13.5151003105473	8.1666070108626	8.1666070108626	5.58318771971768	5.58318771971768	3.8305230172723	3.8305230172723	2.34409862402484	2.34409862402484	-4.16	1620832.46441304	20.1555784784294	9.51350736884462	4.93522517182588	162.669826699318	19.6867806972815	17.7115471556538	22.9980473331356	0	0	0	0	0	10.523783109477	0	36.4368145642587	35.3923712572404	5.57310453006927	14.2195950825551	19.6867806972815	12.1520402136678	10.523783109477	0	0	0	14.2195950825551	70.82335466797	0	35.1364899587202	9.4737259076001	0	22.9980473331356	0	24.4326498722365	0	22.6622257350615	11.126902983394	59.696451684576	0	12.1520402136678	0	106.5	0	20.7368378991584	0	17.0721281966371	17.0721281966371	11.126902983394	26.3523292194783	48.569548701182	12.1384426255845	0	9.4737259076001	10.1443656697886	0	0	37.7783928713428	1.80299524179124	0.678754577620019	13.3703553745591	6.65765237885278	0	2.9008172193788	0.090909090909091	28	2	6	0	0	0	2	0	2	6	2	6	6	0	0	0	2	4.18536	105.6376	5.37161106994969
CHEMBL550406	COc1cc(/C=C/C(=O)/C(=C/c2ccc3ccccc3n2)C(=O)/C=C/C2=C(C)CCCC2(C)C)ccc1O	13.4561756269057	-0.434947824808936	13.4561756269057	0.008786964341965	0.197135169990908	507.63	474.366	507.240958536	194	0	0.189358268574938	-0.504254343566304	0.504254343566304	0.189358268574938	1	1.73684210526316	2.47368421052632	16.4740560361435	9.7237858909131	2.26667877218075	-2.32406557801692	2.40331383554944	-2.19116669789728	6.30161658304978	-0.116182429791264	1.70062461593745	1504.41831826933	27.2858818036303	22.3233961746059	22.3233961746059	18.1738722781493	12.7733331182569	12.7733331182569	10.2447272370848	10.2447272370848	7.01787443283672	7.01787443283672	4.89247574708975	4.89247574708975	-4.25	250137394.491552	26.8028946272387	11.4272525689562	6.17085790264771	223.425347796906	9.84339034864076	0	23.0655135592977	0	0	0	9.58907436814364	4.98397852094721	0	0	61.9044544854263	85.2312771539798	5.3862242144648	23.8935307838115	19.4324647167844	34.6214550384787	0	4.98397852094721	5.41499046939678	40.0336764678499	7.10979754127753	100.802057013409	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	28.7667933497953	9.58907436814364	5.41499046939678	51.2910559543954	89.5446775268639	0	23.0549651457488	0	76.49	5.78324494636494	14.6956017629844	0	22.5208517791149	17.0068913198294	35.7384943309283	30.9013093534762	30.3511414190526	36.4078554491419	25.7551901200191	4.73686295380005	5.15123247571681	0	31.4490606557961	10.8252567559134	4.40301131212806	-0.502042430660549	16.2120191540863	11.0941530951825	6.49145181730555	1.45919049786515	0.242424242424242	38	1	5	1	0	1	2	1	3	5	1	5	8	0	0	0	4	7.26680000000001	152.8988	4.81815641205523
CHEMBL209219	COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	12.1174988595326	-0.463864900898631	12.1174988595326	0.134517881149218	0.313279971215985	428.437	404.245	428.147117728	164	0	0.200275540259278	-0.507819387722469	0.507819387722469	0.200275540259278	0.709677419354839	1.06451612903226	1.41935483870968	16.4970837919186	10.1204568022554	2.10773882054326	-2.08947549287996	2.37948840911682	-1.91598107480541	6.02190699638762	-0.110017754925396	2.16698821491308	983.857371166353	22.9658908473214	17.5790346615258	17.5790346615258	14.8196307631876	9.0325528322591	9.0325528322591	6.18630224350191	6.18630224350191	4.18100509937345	4.18100509937345	2.62191301392462	2.62191301392462	-4.07	5519045.49334601	23.2113027146148	10.6335497265703	5.95613841633444	179.43245576203	34.2670339997223	5.75916487165618	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	12.1520402136678	47.5444114709082	6.07602010683388	28.4391901651101	39.0615711837941	17.9352851600327	0	0	0	0	28.4391901651101	59.3795964493983	0	34.4970709997034	18.9474518152002	0	34.4970709997034	0	49.5420172959972	4.79453718407182	0	11.126902983394	48.2526934660043	0	12.1520402136678	0	114.68	5.78324494636494	20.1141193685939	0	40.2562358713596	11.126902983394	6.07602010683388	64.8760047293689	12.1327341369232	0	0	18.9474518152002	20.2930133026948	0	12.1174988595326	29.8709604297846	1.14286071529203	-0.193114717954771	6.1778785271505	6.64019254508251	0	5.61737700508438	0.173913043478261	31	3	8	0	0	0	2	0	2	8	3	8	9	0	0	0	2	3.8698	116.2084	4.4294570601181
CHEMBL494169	COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OS(N)(=O)=O)c(OC)c2)cc(OC)c1OS(N)(=O)=O	12.3146477855116	-4.3610703063497	12.3146477855116	0.016813918911337	0.173479841769894	586.597	560.389	586.092716272	212	0	0.379800303405847	-0.507819387722468	0.507819387722468	0.379800303405847	0.692307692307692	1.02564102564103	1.33333333333333	32.2466096612214	10.120358648526	2.19420775380298	-2.13087143122724	2.40212699605664	-2.19387081087763	7.84520448779206	-0.110022711149727	2.26980650833082	1478.06383379528	29.3801044096945	21.1052943326161	22.7382874944715	18.1885335869226	10.464992048014	13.4078010895961	7.29960216478598	9.60413261742629	4.54157542587298	5.33952437591209	2.99133141504222	3.78447988496583	-4.25	123741482.363127	30.9706464863807	13.0092259832439	9.5298357871886	224.690419647624	32.4201500753403	5.75916487165618	28.7812922795006	11.4990236665678	0	20.6083297520473	4.79453718407182	0	27.1135414438738	0	12.1520402136678	47.5444114709082	6.07602010683388	28.4391901651101	54.05028122807	38.54361491208	0	0	10.2779474752159	0	28.4391901651101	59.3795964493983	0	34.4970709997034	37.5915701557155	0	34.4970709997034	0	56.1645564749736	25.4028669361191	0	11.126902983394	48.2526934660043	0	12.1520402136678	0	213	32.1507395700684	26.7366585475704	0	34.4970709997034	11.126902983394	12.1520402136678	70.9327187594582	0	0	0	37.5915701557155	75.1666221944287	0	12.3146477855116	19.9946392726158	0.775598441546244	-1.64364523656402	5.52565819457303	6.01239629351077	0	-3.64591694562218	0.173913043478261	39	5	14	0	0	0	2	0	2	12	3	16	13	0	0	0	2	1.6232	140.3492	4.88272870434424
CHEMBL116438	COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O	11.9138427029954	-0.409742115982195	11.9138427029954	0.008810373763858	0.39020006281453	368.385	348.225	368.12598836	140	0	0.181838066060549	-0.50781938779296	0.50781938779296	0.181838066060549	0.851851851851852	1.33333333333333	1.81481481481482	16.4770708153164	10.1333638170175	2.02095183371965	-2.03198915156035	2.27263604547805	-1.89154330966314	6.02122684009379	-0.110016551465522	2.05320832796115	908.883006008651	19.8111903089421	14.9172386189774	14.9172386189774	12.9222539532201	7.97447462753417	7.97447462753417	5.50081117147964	5.50081117147964	3.58429335345715	3.58429335345715	2.19771048572182	2.19771048572182	-3.67	881033.814746972	19.6520548260162	9.14533895963854	5.67423131653322	156.475481074223	24.7933080921222	5.75916487165618	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	6.07602010683388	14.2195950825551	29.587845276194	17.9352851600327	0	0	0	0	14.2195950825551	71.5123305863215	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	35.3224222134421	4.79453718407182	0	11.126902983394	60.3854276029275	0	12.1520402136678	0	96.22	5.78324494636494	20.1141193685939	0	17.258188538224	22.6259266499618	6.07602010683388	38.504369433146	36.4175084875142	0	0	9.4737259076001	10.0063865408032	0	11.9138427029954	28.956789467133	1.34851806881652	0.001634370673666	9.38369285467188	6.84835837199383	0	2.87411095624589	0.095238095238095	27	3	6	0	0	0	2	0	2	6	3	6	7	0	0	0	2	3.8526	103.1044	4.64876108861478
CHEMBL494234	COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1OS(N)(=O)=O	12.1109916289744	-4.23749730602575	12.1109916289744	0.074866062855641	0.21977369538511	526.545	504.369	526.071586904	188	0	0.379667234611448	-0.50781938779296	0.50781938779296	0.379667234611448	0.771428571428571	1.2	1.6	32.2466088980337	10.1332804784967	2.12171191800021	-2.084205093525	2.29987074677765	-2.18867519846374	7.84512608231979	-0.110021512935071	2.11152917702317	1395.17879012241	26.2254038713152	18.4434982900676	20.076491451923	16.2911567769551	9.40691384328911	12.3497228848712	6.6110971159301	8.91562756857042	3.96396903073626	4.78770140383859	2.56560400001755	3.34153529746526	-3.85	20015061.581852	27.3949637077366	11.5239413819976	9.49953265825654	201.733444959817	22.9464241677402	5.75916487165618	28.7812922795006	0	0	20.6083297520473	4.79453718407182	0	27.1135414438738	0	24.284774350591	47.5444114709082	6.07602010683388	14.2195950825551	44.5765553204699	38.54361491208	0	0	10.2779474752159	0	14.2195950825551	71.5123305863215	0	22.9980473331356	28.1178442481154	0	22.9980473331356	0	41.9449613924186	25.4028669361191	0	11.126902983394	60.3854276029275	0	12.1520402136678	0	194.54	26.3915746984122	26.7366585475704	0	28.7572122047918	11.126902983394	6.07602010683388	74.9218779206603	0	0	8.36617086529942	19.751673382816	63.6253544433566	0	12.1109916289744	19.6846676031572	0.981255795070731	-0.996317902789486	8.41008552550655	6.22056212042209	0	-5.86993254703141	0.095238095238095	35	5	12	0	0	0	2	0	2	10	3	14	11	0	0	0	2	1.606	127.2452	5.1249387366083
CHEMBL2152345	COc1cc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1OC	12.3253710789872	-0.050532223691946	12.3253710789872	0.050532223691946	0.604751947003725	370.489	340.249	370.21440944	146	0	0.202798264219217	-0.49269239888389	0.49269239888389	0.202798264219217	1	1.59259259259259	2.11111111111111	16.5299580014915	9.72444330086747	2.26026187453923	-2.32369156115749	2.40599041925166	-2.18705788965563	6.01937288984878	-0.109903961301783	2.19494852202765	756.563241294643	20.026733258566	17.2184151205529	17.2184151205529	12.8172288926933	9.22441597693103	9.22441597693103	7.45915093703483	7.45915093703483	5.08383989442744	5.08383989442744	3.60732128484856	3.60732128484856	-2.49	745254.395509809	20.8174558504739	8.93675708362038	5.02852682076726	162.062936602722	14.2105888614001	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	31.5726191431183	67.0225229102227	0	21.3293926238326	19.005126045472	11.8592650531988	0	0	5.41499046939678	40.0336764678499	21.3293926238326	47.0704550092604	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	27.1126375701975	4.79453718407182	5.41499046939678	45.5971279595469	41.5070035175634	0	6.07602010683388	0	44.76	0	4.79453718407182	0	11.1982354157617	17.2485354998517	18.405094737549	17.5670306830645	39.5574529443342	18.2087542437571	20.7712115990719	14.2105888614001	16.0044737478415	0	12.3253710789872	0	3.58920923559632	1.60110472794119	3.62255973029963	10.4238777699227	6.64674993671768	4.70332043936051	0.434782608695652	27	0	4	1	0	1	1	0	1	4	0	4	7	0	0	0	2	5.37750000000001	109.611	4.48678239993206
CHEMBL473274	COc1cc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)ccc1O	12.1212882653061	-0.052115457294029	12.1212882653061	0.052115457294029	0.76878344024078	326.436	300.228	326.188194692	128	0	0.178166849730219	-0.504254343566304	0.504254343566304	0.178166849730219	1.25	1.95833333333333	2.625	16.4740224589827	9.72444402495395	2.25966314298724	-2.32368865618393	2.40161792771436	-2.18705375837437	6.01871756807317	-0.109903401340037	2.10092869683321	705.794084084914	17.7422762081898	14.9264824043147	14.9264824043147	11.3305356852488	8.30661123662276	8.30661123662276	6.93176390830981	6.93176390830981	4.60056195049737	4.60056195049737	3.20761347413817	3.20761347413817	-2.29	174103.880170367	18.0545119391574	7.51955706003706	4.37556787528012	143.900195667111	9.84339034864076	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	37.6389862115799	67.0225229102227	0	7.10979754127753	14.6379275327126	11.8592650531988	0	0	5.41499046939678	40.0336764678499	7.10979754127753	53.136822077722	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.9995698824832	4.79453718407182	5.41499046939678	45.5971279595469	47.573370586025	0	6.07602010683388	0	46.53	0	9.90106457891253	0	16.9477472490456	5.74951183328391	18.405094737549	30.752848331176	30.3511414190526	6.07602010683388	20.7712115990719	4.73686295380005	5.06507917532019	0	12.1212882653061	9.58244264171837	3.5942657823511	0.427228320641713	4.98567638089824	10.3502328668498	6.62535677568291	1.49842979123157	0.380952380952381	24	1	3	1	0	1	1	0	1	3	1	3	5	0	0	0	2	5.0659	98.1718	4.67162039656126
CHEMBL4066311	COc1cc(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc(OC)c1OC	12.208687484253	-0.116636248635256	12.208687484253	0.116636248635256	0.628480272018567	363.413	342.245	363.147058152	138	0	0.202798264219217	-0.49269239888389	0.49269239888389	0.202798264219217	0.925925925925926	1.59259259259259	2.25925925925926	16.5299588641132	10.1138870422817	2.1159556557473	-2.1224860270586	2.38007253366847	-1.95316429359176	6.05285886838547	-0.109841859229877	1.78254786236247	989.074726448184	19.2254038713152	15.4838461229413	15.4838461229413	13.1557283030405	8.42200973412374	8.42200973412374	5.81730956731265	5.81730956731265	4.17550735932689	4.17550735932689	2.83527348015376	2.83527348015376	-3.47	1807082.7595965	18.3249450497859	8.2729202232068	4.03198128713839	157.421810917679	19.1945673823474	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	24.2751213122187	47.5540645092805	17.0997685036941	21.3293926238326	19.005126045472	28.8382100921138	0	4.98397852094721	0	0	21.3293926238326	65.8739891794445	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.0966160911447	4.79453718407182	0	11.126902983394	54.7470861960505	0	23.0549651457488	0	60.55	0	4.79453718407182	0	5.78324494636494	17.2485354998517	22.029827915475	6.07602010683388	51.6901870812575	30.4623118454595	4.98397852094721	14.2105888614001	15.9432526670344	0	15.3943508924971	1.07884881675327	2.78800385463667	1.47991517686715	11.5286799153705	8.45889945740821	0	4.66138255276603	0.136363636363636	27	1	5	0	0	0	2	1	3	4	1	5	7	0	0	0	3	4.4894	107.4717	5.5016894462104
CHEMBL493001	COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	12.1440624212648	-0.266650604686318	12.1440624212648	0.107780398831916	0.671356303374114	386.4	364.224	386.136553044	148	0	0.200275540259278	-0.501699209870936	0.501699209870936	0.200275540259278	0.678571428571429	0.964285714285714	1.21428571428571	16.4969891707608	10.1115983658446	2.10815247984833	-2.09058388812703	2.37964023120762	-1.9133844242686	6.04147521569309	-0.109844136595433	2.20206500793896	789.455496813447	20.6814337969452	16.0544707968362	16.0544707968362	13.4257839130702	8.23159576531949	8.23159576531949	5.61709911979068	5.61709911979068	3.8843689276651	3.8843689276651	2.43224308909804	2.43224308909804	-3.61	1446648.22993051	20.6988797818234	9.36218640138014	4.76021882712623	162.597940813225	29.1605066048816	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	12.1520402136678	47.5444114709082	0	28.4391901651101	33.9550437889534	17.9352851600327	0	0	0	0	28.4391901651101	47.5444114709082	0	34.4970709997034	18.9474518152002	0	34.4970709997034	0	44.4354899011565	4.79453718407182	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	94.45	0	15.0075919737532	0	40.2803159460684	11.126902983394	0	40.5912303787779	36.4175084875142	0	0	18.9474518152002	20.3465040783023	0	12.1440624212648	19.8308872927217	1.25226277930823	0.481767775777379	6.3374938781757	5.90035504325187	0	5.70666673119803	0.190476190476191	28	2	7	0	0	0	2	0	2	7	2	7	8	0	0	0	2	3.4279	105.4966	5.45547156012011
CHEMBL3409210	COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O	12.0208438051146	-0.23328656462585	12.0208438051146	0.033423304871787	0.739619722396676	356.374	336.214	356.12598836	136	0	0.200275540259278	-0.504254343566304	0.504254343566304	0.200275540259278	0.807692307692308	1.30769230769231	1.84615384615385	16.4923180225302	10.1168683639915	2.09514596577641	-2.08752139026146	2.36951076703647	-1.90640581902697	6.04096219365822	-0.109843449396037	2.14326767988125	826.370178121572	19.1040835277556	14.723572775562	14.723572775562	12.4770955080865	7.70255666295703	7.70255666295703	5.27435358377954	5.27435358377954	3.58601305470695	3.58601305470695	2.22014182499664	2.22014182499664	-3.41	577414.274705691	18.9219388141454	8.61780404367503	4.56822386073279	151.119453469322	24.4236436510816	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	18.2184072821294	47.5444114709082	0	21.3293926238326	29.2181808351534	17.9352851600327	0	0	0	0	21.3293926238326	53.6107785393698	0	28.7475591664195	14.2105888614001	0	28.7475591664195	0	37.325692359879	4.79453718407182	0	11.126902983394	42.4838755559758	0	12.1520402136678	0	85.22	0	15.0075919737532	0	28.7812922795006	11.3129633249809	5.563451491697	39.547799905962	36.4175084875142	0	0	14.2105888614001	15.1774423066481	0	12.0208438051146	19.4450949892783	1.36011533687039	0.540352440594562	7.97198971647343	5.99780000734862	0	4.3196947310053	0.15	26	2	6	0	0	0	2	0	2	6	2	6	7	0	0	0	2	3.4193	98.9446	4.1536628878702
CHEMBL601000	COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O	12.2249266187957	-0.231703331023767	12.2249266187957	0.096506778272582	0.642251822299588	400.427	376.235	400.152203108	154	0	0.202798264219217	-0.501699209870936	0.501699209870936	0.202798264219217	0.689655172413793	1.06896551724138	1.41379310344828	16.5308637126683	10.1109920311891	2.1219541581686	-2.12262366805767	2.38651571231239	-1.95354830107246	6.04151556582377	-0.10984400789717	2.21841460589144	878.743402416756	21.3885405781318	17.0155054918001	17.0155054918001	13.963788715531	8.62036140326531	8.62036140326531	5.80174061250456	5.80174061250456	4.06929099863701	4.06929099863701	2.61984963570703	2.61984963570703	-3.61	2449989.71811609	21.6874015700885	10.0764634228395	5.22166184238493	169.282194404933	28.7908421638409	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	12.1520402136678	47.5444114709082	0	35.5489877063877	33.5853793479128	17.9352851600327	0	0	0	0	35.5489877063877	47.5444114709082	0	34.4970709997034	23.6843147690002	0	34.4970709997034	0	46.4387600475933	4.79453718407182	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	83.45	0	9.90106457891253	0	23.0317804462166	28.3754384832457	0	47.7010279200554	36.4175084875142	0	0	23.6843147690002	26.0999121413337	0	12.2249266187957	9.94217975747196	1.36134986225895	1.65602496012347	6.68471610039792	6.07668409339044	0	7.45420646622785	0.227272727272727	29	1	7	0	0	0	2	0	2	7	1	7	9	0	0	0	2	3.7309	110.3838	4.62580174207092
CHEMBL477054	COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	12.3057908163265	-0.196756057361216	12.3057908163265	0.196756057361216	0.543558386334805	414.454	388.246	414.167853172	160	0	0.202798264219217	-0.49269239888389	0.49269239888389	0.202798264219217	0.566666666666667	0.866666666666667	1.1	16.5363702953234	10.1104090857197	2.12921394705845	-2.12466315400983	2.39090903594474	-1.95739875485306	6.04155599082799	-0.109843879130422	2.23282176709057	819.053184932553	22.0956473593183	17.9765401867641	17.9765401867641	14.5017935179918	9.00912704121112	9.00912704121112	5.98638210521845	5.98638210521845	4.25421306960893	4.25421306960893	2.80745618231602	2.80745618231602	-3.61	4145429.99901952	22.6767455750181	10.8037710253009	5.25513076550239	175.96644799664	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	12.1520402136678	47.5444114709082	0	42.6587852476652	33.2157149068721	17.9352851600327	0	0	0	0	42.6587852476652	47.5444114709082	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	34.4970709997034	11.126902983394	54.810825461333	36.4175084875142	0	0	28.4211777228003	31.8872611765874	0	12.3057908163265	0	1.47043694520967	2.83028214446956	7.03193832262014	6.25301314352902	0	9.22127745125767	0.260869565217391	30	0	7	0	0	0	2	0	2	7	0	7	10	0	0	0	2	4.0339	115.271	4.92171291929037
CHEMBL522858	COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OS(N)(=O)=O)c(OC)c2)cc(OC)c1OS(N)(=O)=O	12.3770442598527	-4.3396176651018	12.3770442598527	0.006489224552412	0.364449836382738	544.56	520.368	544.082151588	196	0	0.379800303405847	-0.492625670107658	0.492625670107658	0.379800303405847	0.638888888888889	0.916666666666667	1.13888888888889	32.2466091505567	10.1115028984623	2.19439621504975	-2.13171043369614	2.4022055125878	-2.19382481158889	7.84519944346444	-0.109848988551249	2.31171423380261	1243.4269427208	27.0956473593183	19.5807304679265	21.2137236297819	16.7946867368052	9.66403498107443	12.6068440226565	6.73039904107474	9.03492949371505	4.24493925416462	5.04288820420374	2.80166149021564	3.59480996013925	-3.79	32519953.5420418	28.4472645092171	11.7621980888776	8.15805574604421	207.855904698819	27.3136226804996	0	28.7812922795006	11.4990236665678	0	20.6083297520473	4.79453718407182	0	27.1135414438738	0	12.1520402136678	47.5444114709082	0	28.4391901651101	48.9437538332293	38.54361491208	0	0	10.2779474752159	0	28.4391901651101	47.5444114709082	0	34.4970709997034	37.5915701557155	0	34.4970709997034	0	51.0580290801329	25.4028669361191	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	192.77	26.3915746984122	21.6301311527297	0	34.4970709997034	11.126902983394	0	77.0087388662921	0	0	0	37.5915701557155	75.1984776395716	0	12.3770442598527	9.84341053845721	0.861210027947042	-0.89732994820702	5.65268138907749	5.33434792962436	0	-3.53650850299004	0.190476190476191	36	4	13	0	0	0	2	0	2	11	2	15	12	0	0	0	2	1.1813	129.6374	5.61978875828839
CHEMBL522882	COc1cc(/C=C/C(=O)/C=C/c2cc(OC)cc(OC)c2)cc(OC)c1	12.1089543965734	-0.144839380196523	12.1089543965734	0.144839380196523	0.67042032681682	354.402	332.226	354.146723804	136	0	0.178178002817897	-0.496602080578381	0.496602080578381	0.178178002817897	0.615384615384615	0.923076923076923	1.19230769230769	16.4800759575577	10.1220129207151	2.01310050060341	-2.05457266861289	2.24073313159127	-1.89890777384651	6.04075210480979	-0.109843220464866	2.12989029767294	709.146304122277	18.940946820939	15.3147441442156	15.3147441442156	12.5707432032131	7.93908270819879	7.93908270819879	5.36103328668975	5.36103328668975	3.62764659505068	3.62764659505068	2.26361271963627	2.26361271963627	-3.21	644352.602163398	19.1192081600229	9.31933992648555	5.4113611396723	153.009473308833	18.9474518152002	22.9980473331356	5.78324494636494	0	0	0	4.79453718407182	0	0	0	12.1520402136678	47.5444114709082	12.1327341369232	28.4391901651101	23.741988999272	17.9352851600327	0	0	0	0	28.4391901651101	59.6771456078314	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.2224351114751	4.79453718407182	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	53.99	0	4.79453718407182	0	5.78324494636494	22.9980473331356	11.126902983394	12.1520402136678	52.7239645157011	24.2654682738464	0	18.9474518152002	20.8664867919663	0	12.1089543965734	0	1.62222145699418	2.50503723382844	10.8355493002484	6.40077569916856	0	6.32764178788738	0.190476190476191	26	0	5	0	0	0	2	0	2	5	0	5	8	0	0	0	2	4.0167	102.167	5.60205999132796
CHEMBL3409215	COc1cc(/C=C/C(=O)/C=C/c2ccc(C)c(C)c2)cc(OC)c1O	12.0319356261023	-0.134965986394558	12.0319356261023	0.066561823959496	0.796998771610355	338.403	316.227	338.151809184	130	0	0.200275540259278	-0.501699209870936	0.501699209870936	0.200275540259278	0.88	1.44	1.96	16.4913901396956	10.057592013672	2.09409687280247	-2.08748765230155	2.36888283287779	-1.90634603440554	6.04069442992394	-0.109842605848587	2.14003088916136	806.779960746913	18.396976746569	14.8681108895982	14.8681108895982	11.9390907056257	7.86657742951126	7.86657742951126	5.68676366117494	5.68676366117494	3.9131992221088	3.9131992221088	2.2905445318628	2.2905445318628	-3.01	336283.324841591	18.3304093653443	8.19614337025647	4.73325126668014	147.576616602016	14.5802533024408	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	30.3511414190526	60.3860547167602	0	14.2195950825551	19.3747904865126	17.9352851600327	0	0	0	13.8474743993812	14.2195950825551	64.7376815227638	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	25.1093674237607	4.79453718407182	13.8474743993812	22.253805966788	42.4838755559758	0	12.1520402136678	0	55.76	0	9.90106457891253	0	23.0317804462166	5.563451491697	5.563451491697	37.4985382796168	24.284774350591	25.1228384050755	6.92373719969062	9.4737259076001	10.1965779704441	0	12.0319356261023	9.89059144117898	4.08729055289481	0.376475257590324	9.31719977156984	6.42354917275552	4.09415714792047	2.91555639287699	0.190476190476191	25	1	4	0	0	0	2	0	2	4	1	4	6	0	0	0	2	4.32194000000001	100.2018	4.59739475808009
CHEMBL128729	COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	11.8976251889645	-0.199922524565381	11.8976251889645	0.043657296561823	0.795674344529664	326.348	308.204	326.115423676	124	0	0.178177967450666	-0.504254343566304	0.504254343566304	0.178177967450666	0.833333333333333	1.25	1.625	16.4770154374938	10.1244220638566	2.01804263553444	-2.03271843442714	2.2727139107136	-1.87371708099512	6.0404499620816	-0.109842761397067	2.07009406610544	724.839311084137	17.526733258566	13.3926747542878	13.3926747542878	11.5284071031027	7.17351756059457	7.17351756059457	4.93160804776841	4.93160804776841	3.2876571817488	3.2876571817488	2.00804056089524	2.00804056089524	-3.21	229948.246678957	17.1487163632328	7.87332806539589	4.39358568548112	139.640966125418	19.6867806972815	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	0	14.2195950825551	24.4813178813533	17.9352851600327	0	0	0	0	14.2195950825551	59.6771456078314	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	30.2158948186014	4.79453718407182	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	75.99	0	15.0075919737532	0	17.2822686129328	11.4990236665678	11.126902983394	38.504369433146	36.4175084875142	0	0	9.4737259076001	10.0283162870725	0	11.8976251889645	19.0593026858349	1.46796789443254	0.575039011146516	9.62180924623121	6.09524497144537	0	2.92136138153912	0.105263157894737	24	2	5	0	0	0	2	0	2	5	2	5	6	0	0	0	2	3.4107	92.3926	5.07529971145835
CHEMBL560131	COc1cc(/C=C/C(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O	12.148664878792	-0.449605323147623	12.148664878792	0.235130857898715	0.37099033851252	410.422	388.246	410.136553044	156	0	0.307656537741339	-0.492820112340664	0.492820112340664	0.307656537741339	0.666666666666667	1.06666666666667	1.4	16.5574776883825	10.1227883547702	2.08058385253478	-2.08065925038536	2.2937276515082	-2.02606430270311	6.04082499487069	-0.132482336583436	2.09282996464291	923.106366259038	22.0956473593183	17.1312407251433	17.1312407251433	14.3161008033374	8.9510488364862	8.9510488364862	6.07691615872504	6.07691615872504	3.76283735385574	3.76283735385574	2.4662944318895	2.4662944318895	-3.87	3260937.43564442	22.4194420103122	10.6134660235773	6.62888878156944	174.062401737714	18.9474518152002	0	28.7812922795006	0	0	11.9386105759037	14.3836115522155	0	0	0	24.284774350591	47.5444114709082	13.8474743993812	14.2195950825551	33.3310633674157	29.8738957359364	0	0	0	13.8474743993812	14.2195950825551	59.6771456078314	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	31.9414506048237	14.3836115522155	0	24.9743773827752	48.5502426244374	0	12.1520402136678	0	88.13	11.9386105759037	14.3836115522155	0	5.78324494636494	34.1249503165296	0	40.2191096956041	48.5502426244374	0	0	18.9474518152002	20.5002567443173	0	34.3532506312877	0	1.4109365474911	0.244963719601324	9.90564513561655	6.05230562643892	2.60661901507818	2.9260225801689	0.173913043478261	30	0	7	0	0	0	2	0	2	7	0	7	8	0	0	0	2	3.8501	111.681	6.02227639471115
CHEMBL1224640	COc1cc(/C=C/C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C	12.3444154814657	-0.133608224153859	12.3444154814657	0.133608224153859	0.259788610311454	462.586	428.314	462.240624188	180	0	0.178177967450692	-0.492846710125942	0.492846710125942	0.178177967450692	0.676470588235294	1.08823529411765	1.44117647058824	16.5181730188132	10.1224975141035	2.05661565088616	-2.09902627853412	2.29452068370267	-1.97200981985131	6.04057392649658	-0.109844018256894	2.02767820545439	996.194960534864	24.9240744840645	20.8836582449679	20.8836582449679	16.3161008033374	11.1057493748655	11.1057493748655	8.07458606266998	8.07458606266998	4.71630082070188	4.71630082070188	2.8226774146292	2.8226774146292	-3.73	23683793.280586	26.5217455026417	13.7342643324273	9.02280323815579	202.549804159638	18.9474518152002	13.2137639290258	28.7812922795006	0	0	0	4.79453718407182	0	0	0	35.4309834107295	87.3914004833384	0	14.2195950825551	23.741988999272	17.9352851600327	0	0	0	27.6949487987625	27.4333590115809	82.9753948816378	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	33.2166039579458	4.79453718407182	0	38.8218517821565	71.8484918982437	0	12.1520402136678	0	53.99	0	4.79453718407182	0	5.78324494636494	36.2118112621615	11.126902983394	23.2982492738063	26.3716352962228	76.2451914231999	0	18.9474518152002	22.3203843174215	0	12.3444154814657	0	4.05551920922846	2.41618018129462	11.1150909008556	10.5237986504097	9.03686934794987	3.18774191137451	0.275862068965517	34	0	5	0	0	0	2	0	2	5	0	5	12	0	0	0	2	6.68950000000001	138.915	4.21824462534753
CHEMBL522664	COc1cc(/C=C/C(=O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1OS(N)(=O)=O	12.1306070275524	-4.2130125004665	12.1306070275524	0.095202184730694	0.468867459117629	484.508	464.348	484.06102222	172	0	0.379667234611448	-0.492780868970941	0.492780868970941	0.379667234611448	0.71875	1.09375	1.40625	32.2466083876314	10.1243396048868	2.12158988000807	-2.08505478066862	2.29989006329539	-2.18863936108272	7.84512107426391	-0.10984762126077	2.13073376029348	1170.19872041461	23.940946820939	16.918934425378	18.5519275872335	14.8973099268377	8.60595677634951	11.5487658179316	6.04189399221887	8.34642444485918	3.66733285902791	4.49106523213024	2.37593407519097	3.15186537263868	-3.39	5243151.55259534	24.8756167005474	10.2797838363334	8.03351900842355	184.898930011012	17.8398967728995	0	28.7812922795006	0	0	20.6083297520473	4.79453718407182	0	27.1135414438738	0	24.284774350591	47.5444114709082	0	14.2195950825551	39.4700279256292	38.54361491208	0	0	10.2779474752159	0	14.2195950825551	59.6771456078314	0	22.9980473331356	28.1178442481154	0	22.9980473331356	0	36.8384339975779	25.4028669361191	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	174.31	20.6083297520473	21.6301311527297	0	28.7812922795006	11.126902983394	0	74.9218779206603	0	0	8.36617086529942	19.751673382816	63.5963551850109	0	12.1306070275524	9.68662339753875	1.07691514307135	-0.335047572878941	8.60194253327384	5.52923785781785	0	-5.78663357138612	0.105263157894737	32	4	11	0	0	0	2	0	2	9	2	13	10	0	0	0	2	1.1641	116.5334	5.21467016498923
CHEMBL140	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	11.9293982585509	-0.347242115982195	11.9293982585509	0.006622873763858	0.548122832062327	368.385	348.225	368.12598836	140	0	0.162918644467687	-0.504254343566318	0.504254343566318	0.162918644467687	0.814814814814815	1.22222222222222	1.59259259259259	16.4770501696036	10.0964007372486	2.05618560157635	-2.0329049045711	2.2720259507285	-2.0144775364421	6.10442363073716	-0.121393317012475	1.95886148299824	822.039999919426	19.8111903089421	15.0080298259382	15.0080298259382	12.9222539532201	8.08474848701305	8.08474848701305	5.63864150145705	5.63864150145705	3.67937106494377	3.67937106494377	2.26368390185191	2.26368390185191	-3.54	881033.814746972	19.7803788921656	9.23883719093982	5.74340251223632	156.532372454255	19.6867806972815	0	34.5645372258655	0	0	0	9.58907436814364	0	0	0	24.284774350591	47.5444114709082	0	20.6404167054811	29.2758550654251	23.7185301063976	0	0	0	6.42082162292601	14.2195950825551	59.6771456078314	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	35.9991397649664	9.58907436814364	0	17.54772460632	48.5502426244374	0	12.1520402136678	0	93.06	0	19.8021291578251	0	29.4863351822237	22.6259266499618	0	38.504369433146	36.4175084875142	0	0	9.4737259076001	9.9963865408032	0	23.8587965171019	19.0848739883483	1.32810990555121	-0.083211308338679	9.34009717565953	5.44243402077186	0	2.86584649343597	0.142857142857143	27	2	6	0	0	0	2	0	2	6	2	6	8	0	0	0	2	3.3699	102.0166	4.72584215073632
CHEMBL1762214	COc1cc(/C=C/C(=O)CC(C)=O)ccc1O	11.2599237055933	-0.245794595616024	11.2599237055933	0.041400462962963	0.624501615787559	234.251	220.139	234.089208928	90	0	0.16255149512176	-0.504254343566318	0.504254343566318	0.16255149512176	1.41176470588235	2.11764705882353	2.70588235294118	16.4740261039002	10.123648979315	2.02432036616416	-2.02873402187251	2.26143074359735	-1.99461896397963	6.04950773643982	-0.122839639508506	2.77704535102569	460.487308598166	12.836498814254	9.76581659402623	9.76581659402623	8.02407580545315	5.10005177933173	5.10005177933173	3.60972420149946	3.60972420149946	2.08863101141723	2.08863101141723	1.29134141591591	1.29134141591591	-2.1	5054.73137943478	12.9671140939597	5.8410115906164	4.10412418423302	99.5272180698794	9.84339034864076	5.78324494636494	17.2822686129328	0	0	0	9.58907436814364	0	0	0	12.1423871752955	30.6959429351447	0	13.5306191642035	19.4324647167844	17.6425099995638	0	0	0	13.3445588226166	7.10979754127753	29.8385728039157	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	23.7828148288481	9.58907436814364	0	18.9080103143136	24.2751213122187	0	6.07602010683388	0	63.6	0	14.6956017629844	0	23.7368233489398	5.74951183328391	5.563451491697	26.1759219162636	18.2087542437571	0	0	4.73686295380005	4.93406491454607	0	21.9627315918843	9.37063128840456	0.719029667422525	-0.029298233182161	4.73237827538423	2.8255682319224	1.37036009618621	1.44786750076523	0.230769230769231	17	1	4	0	0	0	1	0	1	4	1	4	5	0	0	0	1	1.9622	63.9978	5.20065945054642
CHEMBL1240653	COc1cc(/C=C/C(=O)N2CCOCC2)ccc1OCCCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2	13.0372338063602	-0.017461654043312	13.0372338063602	0.003183525693482	0.241042036107181	591.705	550.377	591.294450652	230	0	0.256236388602006	-0.492847047722709	0.492847047722709	0.256236388602006	0.930232558139535	1.65116279069767	2.3953488372093	16.5192384937246	10.1108317244285	2.32151766555183	-2.25061228659861	2.37859711052279	-2.39257941944244	6.03139929876116	-0.129412161684041	1.03110893308262	1336.01667893805	30.0200863223123	25.0879193978787	25.0879193978787	21.0672132433629	15.1268430979053	15.1268430979053	10.798935224659	10.798935224659	7.94077181824544	7.94077181824544	5.50596610667195	5.50596610667195	-4.05	6914092051.00009	30.4091783770012	14.9098421917051	7.67313136610945	252.750945409007	33.4841342307012	0	22.9980473331356	5.90717972935151	5.90717972935151	0	14.5814791007793	0	0	0	6.06636706846161	68.3635025414718	37.9912569725685	57.9398015361353	33.2733891371439	29.7923664197558	0	9.79981946170096	4.99240473263567	44.566770566704	60.2813921583445	47.5347584325359	0	22.9980473331356	18.9474518152002	5.68738627468356	22.9980473331356	0	94.1520124874317	9.53140013787187	0	54.4463699050219	41.4002601817776	0	6.07602010683388	0	99.13	0	9.58907436814364	0	17.856200287851	73.765925769393	50.6331376351656	0	37.3379120955349	35.3799785842322	4.99240473263567	23.6843147690002	28.3866817311238	0	33.6763746842995	0	2.06521640688531	2.45313830326577	9.30213067345527	10.9755630823854	4.2743484657	3.19987998621824	0.484848484848485	43	0	10	0	3	3	2	0	2	8	0	10	13	0	2	2	5	4.91450000000001	164.0895	6.76955107862173
CHEMBL1240651	COc1cc(/C=C/C(=O)N2CCOCC2)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2	13.0349410195394	-0.027920777117821	13.0349410195394	0.011148655889418	0.299443986567418	563.651	526.355	563.263150524	218	0	0.256236388602006	-0.492847047722498	0.492847047722498	0.256236388602006	0.975609756097561	1.70731707317073	2.46341463414634	16.5205309251467	10.1117374982381	2.32146786323601	-2.25061297459342	2.37846671354315	-2.39257943972147	6.03138614404982	-0.129411848373318	1.10169200795489	1302.85695529164	28.6058727599392	23.6737058355056	23.6737058355056	20.0672132433629	14.1268430979053	14.1268430979053	10.0918284434724	10.0918284434724	7.44077181824545	7.44077181824545	5.15241271607867	5.15241271607867	-4.05	2615629072.94464	28.4776678280341	13.5395988733706	6.81940074824696	240.021061180213	33.4841342307012	0	22.9980473331356	5.90717972935151	5.90717972935151	0	14.5814791007793	0	0	0	6.06636706846161	55.5218592956197	37.9912569725685	57.9398015361353	33.2733891371439	29.7923664197558	0	9.79981946170096	4.99240473263567	31.725127320852	60.2813921583445	47.5347584325359	0	22.9980473331356	18.9474518152002	5.68738627468356	22.9980473331356	0	94.1520124874317	9.53140013787187	0	41.6047266591699	41.4002601817776	0	6.07602010683388	0	99.13	0	9.58907436814364	0	17.856200287851	73.765925769393	37.7914943893136	0	43.4042791639965	29.3136115157706	4.99240473263567	23.6843147690002	28.3104014977038	0	33.6407381665287	0	2.00659975054965	2.29087949668918	9.17303457885717	8.67554217274682	4.06979418327854	3.16634348697949	0.451612903225806	41	0	10	0	3	3	2	0	2	8	0	10	11	0	2	2	5	4.1343	154.8555	6.85387196432176
CHEMBL1241533	COc1cc(/C=C/C(=O)N2CCOCC2)ccc1OCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2	13.034971750088	-0.034773189844944	13.034971750088	0.020919054940005	0.328887640895525	549.624	514.344	549.24750046	212	0	0.256236388602006	-0.492847047607468	0.492847047607468	0.256236388602006	1	1.75	2.525	16.5252416054794	10.1120752365526	2.32148257364073	-2.25061416965804	2.37836819540248	-2.39257951434571	6.03138069837187	-0.129411740218846	1.14364784541696	1286.30372359625	27.8987659787526	22.966599054319	22.966599054319	19.5672132433629	13.6268430979053	13.6268430979053	9.73827505287917	9.73827505287917	7.19077181824545	7.19077181824545	5.00721413594562	5.00721413594562	-4.05	1607827313.24014	27.5143772487825	12.8684593674456	6.22491417639953	233.656119065817	33.4841342307012	0	22.9980473331356	5.90717972935151	5.90717972935151	0	14.5814791007793	0	0	0	6.06636706846161	42.6802160497677	44.4120785954945	57.9398015361353	33.2733891371439	29.7923664197558	0	9.79981946170096	4.99240473263567	25.304305697926	60.2813921583445	47.5347584325359	0	22.9980473331356	18.9474518152002	5.68738627468356	22.9980473331356	0	94.1520124874317	9.53140013787187	0	35.1839050362438	41.4002601817776	0	6.07602010683388	0	99.13	0	9.58907436814364	0	17.856200287851	80.186747392319	24.9498511434616	0	43.4042791639965	29.3136115157706	4.99240473263567	23.6843147690002	28.2498926297355	0	33.6202822093123	0	1.96483266451247	2.1659727597736	9.07860167262062	7.727209803038	3.8835174375275	3.14302415681337	0.433333333333333	40	0	10	0	3	3	2	0	2	8	0	10	10	0	2	2	5	3.7442	150.2385	6.88605664769316
CHEMBL2336045	COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OC(C)(C)C	12.7189291735532	-0.682940534549833	12.7189291735532	0.107290396275335	0.142707043594479	538.601	504.329	538.242749428	208	0	0.407590781631196	-0.492847029334999	0.492847029334999	0.407590781631196	1.1025641025641	1.87179487179487	2.58974358974359	16.5669638476927	10.052545728226	2.19851777773832	-2.21559482771775	2.28853803697491	-2.4576455637763	5.90523038660456	-0.123805224221985	1.72095545104822	1326.93796473283	28.4156383156272	22.3688766429287	22.3688766429287	18.5730318602764	12.3186491393493	12.3186491393493	9.71419249704028	9.71419249704028	5.46356612913474	5.46356612913474	3.76954777301226	3.76954777301226	-4.51	320493449.348055	29.0519817530355	13.3342559333342	9.0759751851312	226.021969638829	29.82814459036	18.7526891814092	11.4990236665678	5.90717972935151	5.90717972935151	6.09324007093842	14.7963273929209	10.274633782193	0	0	24.2654682738464	62.5940575176106	23.175788610528	13.1516383704255	33.8014534383929	34.8865445685564	0	21.0976523270811	0	38.8349248621295	20.261435911703	65.8643361410722	0	11.4990236665678	25.587399713734	4.79453718407182	11.4990236665678	0	60.0031586272006	20.7467589448697	0	31.8981145824659	54.7374331576782	0	16.9789450389149	0	151.01	29.5504911697731	14.3836115522155	0	13.1516383704255	23.4832967811908	16.4663764237781	24.7419343530665	38.9703128044567	30.4623118454595	15.6175557289599	19.4178418861774	16.6696875275199	0	39.1769140921969	15.0681285189335	3.47444336026926	-0.201979991859813	12.4809331641984	4.35629735852942	5.06917021891051	1.48973908463537	0.321428571428571	39	5	11	0	0	0	2	1	3	7	5	11	11	0	0	0	3	3.3261	145.6223	4.97881070093006
CHEMBL2335635	COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O	13.3316143587384	-1.27588273287862	13.3316143587384	0.016545876245101	0.107456140655259	582.654	544.35	582.268964176	226	0	0.407902085392724	-0.492847029334999	0.492847029334999	0.407902085392724	1.07142857142857	1.80952380952381	2.47619047619048	16.567505987805	10.0414719921181	2.29856374924468	-2.26675896912845	2.28936953277483	-2.558326099767	5.90597314305137	-0.126313412235212	1.81925364960387	1409.79991748846	30.8632320728199	24.2636839956213	24.2636839956213	19.8943990653223	13.3577751196225	13.3577751196225	10.6643254308568	10.6643254308568	6.08978118644737	6.08978118644737	4.15492732998143	4.15492732998143	-4.55	1126243871.31136	31.9707535167488	14.3748102014606	9.24763721417892	243.546087619818	34.9346719852007	18.2497736046446	11.4990236665678	5.90717972935151	5.90717972935151	6.09324007093842	14.7963273929209	10.274633782193	0	0	24.2654682738464	69.5177947173012	23.175788610528	19.2556047581738	38.9079808332336	34.8865445685564	0	21.0976523270811	0	57.9044692787164	13.7166795057905	65.8643361410722	0	11.4990236665678	25.587399713734	4.79453718407182	11.4990236665678	0	70.710736833025	20.7467589448697	0	38.8218517821565	54.7374331576782	0	16.9789450389149	0	171.24	41.6962983866693	19.4901389470562	0	6.60688196451292	23.4832967811908	22.5423965306119	25.5896514459232	38.9703128044567	30.4623118454595	15.6175557289599	19.4178418861774	16.7876752168054	0	40.229829761551	25.3155805984485	3.23144958006792	-0.521947570506803	10.8910524336664	2.84209786573327	6.50512449883673	1.46913761539754	0.366666666666667	42	6	12	0	0	0	2	1	3	8	6	12	12	0	0	0	3	3.0755	156.2241	5.26760624017703
CHEMBL2331640	COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)OC(C)(C)C	13.0499476920717	-0.849956806952693	13.0499476920717	0.100068174053113	0.138179014805206	552.628	516.34	552.258399492	214	0	0.407798221811136	-0.492847029334999	0.492847029334999	0.407798221811136	1.075	1.825	2.525	16.5671811373912	10.0486706260533	2.23933025933205	-2.24009498068645	2.2889520911144	-2.50571859566133	5.90564775659747	-0.124170156308065	1.7601365776731	1359.91155834704	29.2858818036303	23.2391201309317	23.2391201309317	18.9837154627993	12.766242896542	12.766242896542	10.1677389451326	10.1677389451326	5.77919487099597	5.77919487099597	3.90028521070293	3.90028521070293	-4.51	473676402.946964	30.0373425437679	13.520049873477	8.77008729192188	232.386911753225	29.82814459036	18.2497736046446	11.4990236665678	5.90717972935151	5.90717972935151	6.09324007093842	14.7963273929209	10.274633782193	0	0	24.2654682738464	69.5177947173012	23.175788610528	13.1516383704255	33.8014534383929	34.8865445685564	0	21.0976523270811	0	51.8005028909681	13.7166795057905	65.8643361410722	0	11.4990236665678	25.587399713734	4.79453718407182	11.4990236665678	0	59.500243050436	20.7467589448697	0	38.8218517821565	54.7374331576782	0	16.9789450389149	0	151.01	35.592331998921	14.3836115522155	0	6.60688196451292	23.4832967811908	16.4663764237781	24.7419343530665	45.8940500041473	30.4623118454595	15.6175557289599	19.4178418861774	16.7924036818829	0	39.7501988459132	15.2296780276258	3.45857695056131	-0.201382881668304	11.6298318099206	4.35269649991232	6.91325798121686	1.49140575130204	0.344827586206897	40	5	11	0	0	0	2	1	3	7	5	11	11	0	0	0	3	3.7146	150.2173	4.98296666070122
CHEMBL2335636	COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C	13.1211976920717	-1.24347532547121	13.1211976920717	0.022120328248124	0.109984032682401	568.627	532.339	568.253314112	220	0	0.4078915876279	-0.492847029334999	0.492847029334999	0.4078915876279	1.07317073170732	1.82926829268293	2.51219512195122	16.5674447478877	10.0479115528498	2.26281159531903	-2.24711258031726	2.28902680811713	-2.53326381259126	5.90579981445777	-0.124989350630777	1.78861576837284	1378.63873736169	29.9929885848168	23.3934405076182	23.3934405076182	19.5217202652601	12.9133686838331	12.9133686838331	10.1812111522419	10.1812111522419	5.84270027060372	5.84270027060372	3.96991453814657	3.96991453814657	-4.55	802326821.745191	30.9839885450681	14.1905400528366	9.25953509259805	237.181145505421	34.9346719852007	18.2497736046446	11.4990236665678	5.90717972935151	5.90717972935151	6.09324007093842	14.7963273929209	10.274633782193	0	0	24.2654682738464	62.5940575176106	23.175788610528	19.7585203349384	38.9079808332336	34.8865445685564	0	21.0976523270811	0	44.8767656912775	20.3235614703034	65.8643361410722	0	11.4990236665678	25.587399713734	4.79453718407182	11.4990236665678	0	71.2136524097896	20.7467589448697	0	31.8981145824659	54.7374331576782	0	16.9789450389149	0	171.24	42.199213963434	19.4901389470562	0	6.60688196451292	23.4832967811908	22.5423965306119	18.6659142462326	38.9703128044567	30.4623118454595	15.6175557289599	19.4178418861774	16.6984396620463	0	39.8465279354194	24.7363034897065	3.24345230444675	-0.516214834511169	10.9231523894533	4.05344910450993	4.46379641066656	1.46776020492922	0.344827586206897	41	6	12	0	0	0	2	1	3	8	6	12	12	0	0	0	3	2.687	151.6291	5.08618614761628
CHEMBL4080089	COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1	13.0167660027293	-0.638026486796855	13.0167660027293	0.194681741702395	0.124714749187482	564.436	538.228	563.105583032	190	0	0.2668633560376	-0.49284702933498	0.49284702933498	0.2668633560376	1.08108108108108	1.86486486486487	2.62162162162162	79.9187313924965	10.0465842262387	2.18392613437079	-2.20375150208025	2.28950794907964	-2.40325058861882	9.10300175189827	-0.123633153201667	1.53268970290098	1415.12237919945	26.2000953660034	20.0326388305821	21.6186353696968	17.9610600934803	11.5095193640175	12.3025176335749	8.27158795442271	9.1872634832144	5.74791624106017	6.27658175409841	3.89421305339716	4.15854580991627	-4.08	261574196.987739	25.9963835496848	12.245956145217	6.77998977271045	221.932029250996	19.7744930325536	6.60688196451292	11.4990236665678	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	40.1954121717958	66.0883141923852	33.2119596180574	13.1516383704255	24.270053300521	44.7232483955673	0	15.7808637230747	0	12.462662452074	13.7166795057905	100.165975422448	0	11.4990236665678	20.2706111097276	0	11.4990236665678	15.9299438979493	41.7641113393659	11.2153588069978	0	21.4848916591628	83.4756209473571	0	16.9789450389149	0	112.68	5.90717972935151	9.58907436814364	0	18.5559025230124	29.0467482728878	20.9390959396105	19.2618377549453	35.8119319404292	42.5950459823827	26.2307110229029	14.6809789323774	12.4724524591894	3.39583698922624	27.5551361001215	12.8375053651436	4.8712155245052	0.126108133884518	20.0386000054501	5.2357929823933	0.194681741702395	1.52267069838367	0.142857142857143	37	4	8	0	0	0	3	1	4	5	4	9	10	0	0	0	4	4.8777	144.8511	5.90308998699194
CHEMBL4083526	COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1	13.0320721251783	-0.635431331087513	13.0320721251783	0.177730236142899	0.146572979684487	499.567	470.335	499.210721028	190	0	0.2668633560376	-0.49284702933498	0.49284702933498	0.2668633560376	1.05405405405405	1.83783783783784	2.59459459459459	16.5149991602439	10.0444657527631	2.18352218292928	-2.20395983454951	2.28916477167144	-2.40332115915334	5.942260422898	-0.123633293910603	1.53268970290098	1408.84686815836	26.2000953660034	20.6546743575729	20.6546743575729	17.9610600934803	11.8205371275129	11.8205371275129	8.63072033337634	8.63072033337634	5.95526141672377	5.95526141672377	3.99788564122895	3.99788564122895	-4.56	261574196.987739	25.5304514163129	11.918316366607	6.56216407912547	214.429423759751	19.7744930325536	6.60688196451292	11.4990236665678	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	41.9616539024667	60.8793172551526	28.739240102225	13.1516383704255	24.270053300521	28.7933044976179	0	15.7808637230747	0	19.3863996517646	13.7166795057905	101.256707398313	0	11.4990236665678	20.2706111097276	0	11.4990236665678	0	41.7641113393659	11.2153588069978	6.92373719969062	27.0483431508598	79.0029014315247	0	16.9789450389149	0	112.68	5.90717972935151	9.58907436814364	0	18.5559025230124	29.0467482728878	22.029827915475	13.1858176481114	41.8879520472631	49.5187831820734	10.3007671249535	14.6809789323774	11.5907768589081	0	27.5779653707187	12.8610873970269	6.00117867336942	0.160943303367965	20.3427300986857	5.25751360959333	2.1813074593341	1.52649722899591	0.172413793103448	37	4	8	0	0	0	3	1	4	5	4	8	10	0	0	0	4	4.42362	141.8881	5.96257350205938
CHEMBL4069364	COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(Cl)c1	13.0143522965061	-0.643647141512991	13.0143522965061	0.170909617111818	0.136906164710621	519.985	493.777	519.156098612	190	0	0.2668633560376	-0.49284702933498	0.49284702933498	0.2668633560376	1.08108108108108	1.91891891891892	2.7027027027027	35.495692254912	10.0464940413915	2.18544904784467	-2.20398026583658	2.2895899669541	-2.40336473141584	6.30498788639777	-0.123633170862843	1.53930321766716	1432.37237919945	26.2000953660034	20.0326388305821	20.7885677766006	17.9610600934803	11.5095193640175	11.8874838370268	8.27504227811666	8.71147805858864	5.72831208509967	5.96340918788741	3.92266857123282	4.11295641937202	-4.27	258302880.975099	25.8119085110528	12.1159723666051	6.69342923840868	218.367747872236	19.7744930325536	6.60688196451292	11.4990236665678	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	41.9327752325406	60.0219471239235	33.7618734159663	13.1516383704255	24.270053300521	40.3942443878505	0	15.7808637230747	0	12.462662452074	13.7166795057905	100.715889220357	0	11.4990236665678	20.2706111097276	0	11.4990236665678	11.6009398902325	41.7641113393659	11.2153588069978	0	21.4848916591628	79.0029014315247	5.02263331374133	16.9789450389149	0	112.68	5.90717972935151	9.58907436814364	0	18.5559025230124	34.0693815866291	16.4663764237781	19.2618377549453	47.9446660773525	30.4623118454595	10.3007671249535	26.2819188226099	11.5566458236017	6.07921607755966	27.5387496017158	13.2632672425532	4.73437351556589	0.033492550929768	19.5356185849361	5.18449022163672	0.170909617111818	1.5143478755004	0.142857142857143	37	4	8	0	0	0	3	1	4	5	4	9	10	0	0	0	4	4.7686	142.1611	6
CHEMBL3263405	COc1cc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)ccc1F	13.5980794559253	-0.502388957652215	13.5980794559253	0.066883213162413	0.320515895917774	495.503	469.295	495.169330392	188	0	0.247983363320435	-0.494578481091131	0.494578481091131	0.247983363320435	0.722222222222222	1.36111111111111	1.94444444444444	19.1422617849022	10.0108595546424	2.19242882787117	-2.14368906320858	2.38715935785504	-2.10525607520732	6.10928578569568	-0.111413907694355	1.87254045079713	1278.2699330834	26.2419117292603	20.5092051981525	20.5092051981525	17.3407988132427	10.7005445897748	10.7005445897748	7.37476950415428	7.37476950415428	5.24878401653142	5.24878401653142	3.45211087931439	3.45211087931439	-4.53	88076720.4807436	26.0813595745344	11.7434110472753	5.74698058183262	207.746635463166	29.0011033730066	5.74951183328391	28.8490012872625	11.6566915626354	0	0	9.58907436814364	4.39041504767482	0	0	6.06636706846161	54.1040410777621	17.2029230902279	41.2363739810712	37.6638041848187	23.4538310572339	0	0	0	0	40.865776310394	77.1145319706637	0	28.7475591664195	29.0011033730066	10.0778013223584	28.7475591664195	0	47.2394123821041	4.79453718407182	5.8172208410459	21.4848916591628	54.6069566545268	0	6.07602010683388	0	92.32	11.7244005703974	13.9794894158185	0	11.5327567796488	45.3757880829102	0	71.9664961939019	24.2654682738464	0	5.31678860400633	23.6843147690002	39.8538899324712	0	25.829918558493	2.7041033880775	1.4662425416025	0.158352790132873	11.9977902477582	2.78620693925354	0	7.20349560221125	0.185185185185185	36	1	8	0	0	0	3	0	3	7	1	9	10	0	0	0	3	4.7516	133.1402	4.85078088734462
CHEMBL3764601	COc1cc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc(OC)c1	13.6569890636057	-0.525102721850608	13.6569890636057	0.022012963786985	0.238479832075988	565.001	538.793	564.157575832	206	0	0.247983400060616	-0.49660208054734	0.49660208054734	0.247983400060616	1.1	1.9	2.6	35.4956927720642	10.1364757853469	2.20594344366121	-2.17441985204976	2.34932372126685	-2.17615191450304	6.30590019095126	-0.111417184918991	1.46301236764806	1553.84993471146	28.0619026855692	21.7411211631728	22.4970501091913	19.4105498362635	12.3895869405555	12.7675514135647	8.91371292928041	9.32091305602102	6.15935701855744	6.44900348022201	4.14668747324633	4.32723010347507	-4.41	1368496225.27157	27.1680275226987	12.1868420337056	6.41235430255087	234.439825884204	29.5810290232129	41.3149055812455	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	48.0376740093005	35.7031863558315	43.6600793176221	28.1324040469468	51.6796999857011	0	9.96795704189442	0	12.5247880106743	38.0669362195936	77.3375823757756	0	17.2485354998517	24.8441660694128	21.583050374877	17.2485354998517	11.6009398902325	49.4124621705751	9.53140013787187	5.8172208410459	11.984273114623	60.9342767292913	5.02263331374133	16.9789450389149	0	103.83	5.8172208410459	9.18495223174664	0	17.0337794308411	58.5578596881608	11.984273114623	24.5360743185216	56.6938176001586	0	20.6015342499071	30.5483917054327	35.8974174418673	5.94796899355	21.7541326473709	6.63084224065469	2.26690122310798	1.18536605143919	13.0632773558272	5.03158469152968	1.04965400738395	3.11729979171363	0.206896551724138	40	2	9	0	1	1	3	1	4	8	2	11	9	0	1	1	5	6.0027	151.2924	4.59176003468815
CHEMBL3764834	COc1cc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc(OC)c1O	13.663558036395	-0.53732380490983	13.663558036395	0.035705113440964	0.213547114072518	581	554.792	580.152490452	212	0	0.247983400205658	-0.501699209870858	0.501699209870858	0.247983400205658	1.1219512195122	1.90243902439024	2.58536585365854	35.4956928336835	10.1311424839001	2.20747651370608	-2.17454052963998	2.37797690559558	-2.17615698103039	6.30590802617189	-0.111417640132519	1.46657304857046	1601.97494629248	28.9321461735722	22.1109844894832	22.8669134355016	19.838070191192	12.5358434691159	12.9138079421251	9.04174584583088	9.44894597257148	6.28771818486465	6.57736464652922	4.23100265797721	4.41154528820595	-4.61	2046867909.11275	27.9380103896639	12.2763133108099	6.42084331060409	239.234059636401	34.6875564180536	29.8158819146777	11.4990236665678	11.6566915626354	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	48.0376740093005	29.6368192873699	43.6600793176221	33.2389314417875	51.6796999857011	0	9.96795704189442	0	12.5247880106743	38.0669362195936	71.2712153073139	0	22.9980473331356	24.8441660694128	21.583050374877	22.9980473331356	11.6009398902325	54.5189895654158	9.53140013787187	5.8172208410459	11.984273114623	54.8679096608297	5.02263331374133	16.9789450389149	0	124.06	11.7244005703974	14.2914796265873	0	28.3751352013413	59.0431091362159	0	44.8220364695383	30.3414883806803	0	20.6015342499071	30.5483917054327	35.6415437677172	5.94329249210944	21.7450191879941	16.6819879363304	2.03429832629873	0.121238670598292	10.7953253531676	4.79907102794459	1.01036789057036	2.8389664583803	0.206896551724138	41	3	10	0	1	1	3	1	4	9	3	12	9	0	1	1	5	5.7083	152.9572	4.57675412606319
CHEMBL3764117	COc1cc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc(OC)c1OC	13.6854832441513	-0.530531116561279	13.6854832441513	0.028083400994184	0.213050385919351	595.027	566.803	594.168140516	218	0	0.247983400205672	-0.49269239885241	0.49269239885241	0.247983400205672	1.04761904761905	1.83333333333333	2.5	35.4956928856135	10.1302708646597	2.20828397451646	-2.17478243597387	2.38691645297913	-2.17616818787013	6.3059110721735	-0.111417512975998	1.46407634238113	1619.1815289337	29.6392529547588	23.0720191844471	23.8279481304655	20.3760749936528	12.9246091070617	13.3025735800709	9.22638733854476	9.63358746528537	6.47264025583657	6.76228671750113	4.4186092045862	4.59915183481494	-4.61	3445881157.09681	28.9020550248285	12.9216070627798	6.47650726390275	245.918313228108	34.3178919770129	29.8158819146777	11.4990236665678	11.6566915626354	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	48.0376740093005	29.6368192873699	50.7698768588996	32.8692670007469	51.6796999857011	0	9.96795704189442	0	12.5247880106743	45.1767337608711	71.2712153073139	0	22.9980473331356	29.5810290232129	21.583050374877	22.9980473331356	11.6009398902325	56.5222597118527	9.53140013787187	5.8172208410459	11.984273114623	54.8679096608297	5.02263331374133	16.9789450389149	0	113.06	11.7244005703974	9.18495223174664	0	11.1265997014896	76.2916446360677	0	45.8654669423542	36.4078554491419	0	20.6015342499071	35.2852546592328	41.5032330307403	5.95685649470853	21.8602824784955	6.60977797862953	2.17018549301679	1.2962690458074	11.1740293903347	4.95257141034607	1.03005875650007	4.55784703253222	0.233333333333333	42	2	10	0	1	1	3	1	4	9	2	12	10	0	1	1	5	6.01130000000001	157.8444	4.68824613894425
CHEMBL4282160	COc1cc(/C=C/C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1	12.4365222423711	-1.62635133822016	12.4365222423711	0.09255134928968	0.30422135142868	518.471	492.263	518.142426272	198	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	1	1.67567567567568	2.2972972972973	16.6128068475167	9.85818995071616	2.5206747858134	-2.44226699874179	2.49432519503165	-2.5785904962153	5.94650291456007	-0.236730300761665	1.50626418906674	1200.38823164354	26.8526421932695	20.1128004479832	20.1128004479832	17.6754728108441	11.1133486164642	11.1133486164642	8.29439955657253	8.29439955657253	6.0884587758785	6.0884587758785	4.24001788432724	4.24001788432724	-4	145869344.557501	26.0740740740741	10.5459533607682	4.98614958448754	210.712730059387	48.8472873021631	42.5217711820739	17.6029900543161	5.74951183328391	0	11.9386105759037	0	9.58907436814364	0	0	0	29.8385728039157	17.7058386669925	26.8928441155296	58.4363616703068	18.0146306827376	0	0	0	30.5198319387415	27.9362745883455	47.0318428557713	0	28.7475591664195	14.2105888614001	0	28.7475591664195	0	84.7168602946053	19.005126045472	0	27.5888580469111	30.3414883806803	0	6.07602010683388	0	170.44	60.5643481457259	30.0151839475065	0	16.8764148166779	17.0624751582648	12.1423871752955	27.4054127306665	18.1991012053848	0	0	28.4211777228003	31.5951876071139	0	24.7670351802776	41.8528091480278	0.311804272943308	-2.05040925662446	6.06983287780249	-4.44228851067086	-0.466952317964222	4.1963143324277	0.36	37	4	12	0	2	2	2	0	2	12	4	12	7	0	1	1	4	1.0809	124.6937	4.57971411505808
CHEMBL4278689	COc1cc(/C=C/C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1OC	12.4653671511135	-1.64025839677008	12.4653671511135	0.101414185679989	0.272222477032618	548.497	520.273	548.152990956	210	0	0.338772398063285	-0.50413847958239	0.50413847958239	0.338772398063285	0.948717948717949	1.58974358974359	2.17948717948718	16.6133491370261	9.85818984833414	2.52083206418186	-2.44226726287547	2.49530445884181	-2.57859052043315	5.94661618878371	-0.236730323730093	1.50773814312126	1262.09345214937	28.4299924624591	21.4436984692574	21.4436984692574	18.6409979682335	11.6483707829704	11.6483707829704	8.60707396583688	8.60707396583688	6.40174201315762	6.40174201315762	4.51193961566711	4.51193961566711	-4.2	368369685.798733	27.8246073738137	11.2711366792303	5.108158129136	222.19121740329	53.5841502559632	31.0227475155061	29.1020137208839	11.4990236665678	0	11.9386105759037	0	9.58907436814364	0	0	0	29.8385728039157	11.6394715985309	34.0026416568071	63.1732246241068	18.0146306827376	0	0	0	30.5198319387415	35.0460721296231	40.9654757873097	0	34.4970709997034	18.9474518152002	0	34.4970709997034	0	91.8266578358828	19.005126045472	0	27.5888580469111	24.2751213122187	0	6.07602010683388	0	179.67	60.5643481457259	30.0151839475065	0	16.8764148166779	22.8119869915487	12.1423871752955	34.515210271944	12.1327341369232	0	0	33.1580406766003	37.1031946361309	0	24.8942982988966	41.9678680131841	0.233432626084367	-2.00305962007841	4.27993560219174	-4.56727282580627	-0.486969323031732	5.57857259242873	0.384615384615385	39	4	13	0	2	2	2	0	2	13	4	13	8	0	1	1	4	1.0895	131.2457	4.91865269219587
CHEMBL4224960	COc1cc(/C=C/C(=O)c2c3[nH]c4ccccc4c3cc[n+]2Cc2ccccc2)cc(OC)c1OC.[Br-]	13.7370463277904	-0.114037987108423	13.7370463277904	0	0.180515383744816	559.46	532.244	558.115419444	188	0	0.277150891979406	-1	1	0.277150891979406	0.864864864864865	1.54054054054054	2.21621621621622	79.9040005507611	10.0801577443014	2.24204715254671	-2.12325185721476	2.38196519952768	-2.99600741124416	6.1644434350162	-0.688286581358991	3.19999450267646E-06	1567.13678854129	25.0703388540064	20.8255320493956	22.4115285885103	17.6220547982293	11.6182547769695	11.6182547769695	8.39336089506238	8.39336089506238	6.23475732810388	6.23475732810388	4.53123600965917	4.53123600965917	-4.1	235548690.201601	25.9769624692546	11.3076648067092	5.08357721287484	225.427552153255	36.1760182344736	5.51670071761626	24.2406236440935	5.74951183328391	11.4771729412134	0	4.79453718407182	0	4.56709964779136	0	54.6069566545268	29.8385728039157	27.9189677067045	21.3293926238326	40.5536765453896	33.6651149173609	0	4.98397852094721	0	6.54475640591258	21.3293926238326	101.890099478229	0	17.2485354998517	35.7591393613178	0	17.2485354998517	0	32.0966160911447	6.54475640591258	0	21.6153681623143	85.0692684999863	0	27.881869970996	0	64.43	0	4.79453718407182	0	22.7646957984912	29.4872199006127	32.9327528475561	0	33.4814328375004	59.2948797670973	29.2494467947936	14.2105888614001	18.3134122110841	0	17.2083861908961	2.09857913113186	4.2730877249834	1.44951959510065	23.8842303760027	5.33308054606395	0.574642972534387	4.69839458553619	0.133333333333333	37	1	6	0	0	0	3	2	5	4	1	7	8	0	0	0	5	2.5828	141.0062	4.65718268536427
CHEMBL4072672	COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCCCCN1CCCCC1	12.3064112467343	-0.031945514405754	12.3064112467343	0.031945514405754	0.24166396808652	472.423000000001	442.183	471.14090592	160	0	0.185351502839836	-0.492847047754015	0.492847047754015	0.185351502839836	1.03333333333333	1.8	2.53333333333333	79.9187312805985	10.0924274636536	2.09519608089472	-2.25724411191194	2.28590179451145	-2.30212830733312	9.10299857684689	0.104290864272846	1.48391452609649	841.972282978029	21.1835875080583	17.6100363932863	19.196032932401	14.6521983431904	10.6670460745911	11.4600443441484	7.57264316635578	8.48831869514747	5.3185077960052	5.84717330904343	3.59198757528964	3.85632033180876	-2.11	6921647.87746605	22.572428635117	11.9173314087951	6.99346119720573	187.553304461906	14.3736356384506	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	34.4931526961709	93.3552297187423	10.0361710075294	13.7166795057905	14.2682630916719	27.7892089511482	0	4.89990973085048	0	32.1041081146301	33.3509487235282	64.1402120852916	0	11.4990236665678	9.4737259076001	0	11.4990236665678	15.9299438979493	44.0341034007436	0	0	48.0255482820959	53.0133091018976	0	6.07602010683388	0	38.77	0	4.79453718407182	0	5.78324494636494	17.9198452894938	35.1720824925779	32.3519776806032	31.3945718918685	30.331835342308	20.8298536287998	9.4737259076001	12.3786869334606	3.38027258834316	14.8627385664718	0	1.55618692783206	1.39502652553256	13.0865928834384	9.61921546282849	4.33335850162406	1.63792161046882	0.4	30	0	4	0	1	1	2	0	2	4	0	5	10	0	1	1	3	5.99870000000001	125.5205	5.12262865413023
CHEMBL4093117	COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCCCN1CCCCC1	12.2935493948821	-0.032864745859841	12.2935493948821	0.032864745859841	0.278323263563648	458.396	430.172	457.125255856	154	0	0.185351502839836	-0.492847047710453	0.492847047710453	0.185351502839836	1.06896551724138	1.82758620689655	2.55172413793103	79.9187312649555	10.0925252180126	2.099865499283	-2.2576015123074	2.2852788940155	-2.30806102346405	9.10299825095288	0.104291022286128	1.53119304981116	826.519458224453	20.4764807268718	16.9029296120998	18.4889261512145	14.1521983431904	10.1670460745911	10.9600443441484	7.21908977576251	8.1347653045542	5.0685077960052	5.59717330904343	3.44267182623547	3.70700458275459	-2.11	4247073.16565562	21.5953287310661	11.1720438879308	6.7205355764509	181.188362347509	14.3736356384506	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	34.4931526961709	80.3896516899037	16.580927413442	13.7166795057905	14.2682630916719	27.7892089511482	0	4.89990973085048	0	25.683286491704	33.3509487235282	64.1402120852916	0	11.4990236665678	9.4737259076001	0	11.4990236665678	15.9299438979493	44.0341034007436	0	0	41.6047266591699	53.0133091018976	0	6.07602010683388	0	38.77	0	4.79453718407182	0	5.78324494636494	17.9198452894938	28.7512608696519	32.3519776806032	31.3945718918685	30.331835342308	20.8298536287998	9.4737259076001	12.3642992357937	3.37798425198465	14.8078640984439	0	1.55375219201841	1.38726807543009	13.0714907945782	8.3733916337704	4.17863174912189	1.63531796885877	0.375	29	0	4	0	1	1	2	0	2	4	0	5	9	0	1	1	3	5.60860000000001	120.9035	5.04914854111145
CHEMBL4066974	COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCCN1CCOCC1	12.2707624229064	-0.044162510144618	12.2707624229064	0.044162510144618	0.452268437090846	446.341	422.149	445.088870348	148	0	0.185351502839836	-0.492847036333433	0.492847036333433	0.185351502839836	1.14285714285714	1.89285714285714	2.60714285714286	79.9187312503184	10.092719344056	2.10923596101791	-2.25988174493916	2.28326676022922	-2.38224561163703	9.10299787841154	0.032086175836455	1.5821462425429	813.786507513155	19.7693739456852	15.8969643401906	17.4829608793053	13.6521983431904	9.24439634378069	10.037394613338	6.41724864908521	7.3329241778769	4.51236499302993	5.04103050606817	2.89885283242248	3.1631855889416	-2.15	2594024.78748362	20.5808323314499	10.409459394774	5.92355073023907	173.572023348223	14.2105888614001	6.60688196451292	17.2822686129328	0	0	0	9.6944469149223	0	0	0	28.0723310732448	48.0376740093005	29.6704402252671	20.3235614703034	19.005126045472	27.7892089511482	0	4.89990973085048	0	0	46.564712652554	64.1402120852916	0	11.4990236665678	9.4737259076001	0	11.4990236665678	15.9299438979493	57.2478673297694	4.73686295380005	0	15.9214401674658	53.0133091018976	0	6.07602010683388	0	48	0	4.79453718407182	0	5.78324494636494	23.6693571227777	42.884204154293	0	31.3945718918685	30.331835342308	20.8298536287998	14.2105888614001	17.6378995144623	3.36995872022334	14.5910169781118	0	1.52529828085477	1.30987796525634	12.9594180998626	3.34858922937371	4.89222344323112	1.6157177686241	0.318181818181818	28	0	5	0	1	1	2	0	2	5	0	6	8	0	1	1	3	4.0648	113.2545	5.05109823902979
CHEMBL4092580	COc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCOCC1	12.6380847289446	-4.43057409878564	12.6380847289446	0.179889988750052	0.456640726810225	435.442	411.25	435.165742908	166	0	0.415910250587827	-0.492847036333433	0.492847036333433	0.415910250587827	1.09677419354839	1.80645161290323	2.45161290322581	19.4131864193768	10.0642948200255	2.29625525254545	-2.25988243655093	2.29830338534817	-2.38224564024333	6.06370624550891	-0.137143251788027	1.58988886874579	904.027869961273	22.2693739456852	17.152893286209	17.152893286209	14.8635232085956	9.87236081678991	9.87236081678991	6.98546496248666	6.98546496248666	4.88037033738084	4.88037033738084	3.10817432342556	3.10817432342556	-2.84	8228520.15449195	22.8364981108711	10.4569261402302	6.56885941848872	178.566024065757	14.2105888614001	6.60688196451292	17.2822686129328	0	0	6.17629851744348	9.6944469149223	0	13.1712451430245	0	24.2751213122187	35.9049398723773	25.1977207094347	25.8870129620004	32.1763711884964	11.8592650531988	0	4.89990973085048	0	6.17629851744348	46.564712652554	65.2309440611561	0	11.4990236665678	9.4737259076001	13.1712451430245	11.4990236665678	0	57.2478673297694	10.9131614712435	0	21.4848916591628	48.5405895860652	0	6.07602010683388	0	48	17.5229949555054	17.9657823270963	0	5.563451491697	23.6693571227777	44.9807672836868	25.3185517850346	24.2751213122187	0	4.89990973085048	14.2105888614001	54.4468190561904	0	14.5183298609855	0	0.096200878730395	0.742232410816327	9.41012746625375	-1.5314073467362	4.53494090018464	1.53275677357519	0.347826086956522	31	0	5	0	1	1	2	0	2	5	0	8	8	0	1	1	3	4.32110000000001	110.5565	5.20971483596676
CHEMBL4072504	COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1OCCCCN1CCCCC1	12.2786334689565	-0.069754156381062	12.2786334689565	0.069754156381062	0.269003444546642	427.972	397.732	427.1914215	160	0	0.185351927232968	-0.492847047754015	0.492847047754015	0.185351927232968	1.03333333333333	1.8	2.53333333333333	35.495691867632	10.0918938297957	2.09524955536033	-2.2572441067823	2.28584437151856	-2.30212830735472	6.30269018832826	0.104292939840337	1.48391452609649	841.972282978029	21.1835875080583	17.6100363932863	18.3659653393048	14.6521983431904	10.6670460745911	11.0450105476003	7.57264316635578	8.00907894682777	5.3185077960052	5.57048411134468	3.59198757528964	3.71797573295938	-2.3	6921647.87746605	22.3866646260586	11.7748552771268	6.89112728487358	183.989023083146	14.3736356384506	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	30.164148688454	93.3552297187423	10.5860848054383	13.7166795057905	14.2682630916719	23.4602049434313	0	4.89990973085048	0	32.1041081146301	33.3509487235282	64.6901258832005	0	11.4990236665678	9.4737259076001	0	11.4990236665678	11.6009398902325	44.0341034007436	0	0	48.0255482820959	48.5405895860652	5.02263331374133	6.07602010683388	0	38.77	0	4.79453718407182	0	5.78324494636494	22.9424786032351	30.6993629767455	32.3519776806032	43.5273060287917	18.1991012053848	4.89990973085048	21.0746657978326	11.4076162468409	5.8695355289871	14.8307598284746	0.613286836447986	1.4849386425097	1.33651687090548	12.5755137843669	9.54891212563713	4.31416354837254	1.62986769856875	0.4	30	0	4	0	1	1	2	0	2	4	0	5	10	0	1	1	3	5.88960000000001	122.8305	5.16494389827988
CHEMBL4074549	COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCCN1CCCCC1	12.4150223578454	-0.185494897121803	12.4150223578454	0.185494897121803	0.228276366926384	462.417000000001	433.185	461.152449148	166	0	0.186852106121639	-0.492847047754015	0.492847047754015	0.186852106121639	1.03225806451613	1.83870967741935	2.58064516129032	35.4968365304753	10.0892808658613	2.10387693994134	-2.25724427080709	2.28945666848573	-2.30212830482049	6.36913918888036	0.104306448884745	1.51215137529568	907.635271619155	22.0538309960614	17.9106505971059	19.4225084891428	15.0628819457134	10.7726949777623	11.5286239237808	7.6899183643209	8.53355427153349	5.38635938153388	5.93416549280991	3.66069113024234	4.16231536912394	-2.01	9811806.74106162	23.648895368615	12.1353646546582	7.27185873422647	194.292289310028	14.3736356384506	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	41.7650885786865	87.2888626502807	10.5860848054383	18.7393128195318	14.2682630916719	35.0611448336639	0	4.89990973085048	0	32.1041081146301	33.3509487235282	63.6463921284802	0	11.4990236665678	9.4737259076001	0	11.4990236665678	23.201879780465	44.0341034007436	0	0	48.0255482820959	42.4742225176035	10.0452666274827	6.07602010683388	0	38.77	0	4.79453718407182	0	5.78324494636494	33.7146237502604	24.9498511434616	38.4279977874371	31.3849188534962	18.1991012053848	4.89990973085048	32.6756056880651	11.4039031903501	12.0015702395559	14.9603836710671	0.834365741735667	1.2560396755155	1.17547691891645	10.4724881663175	9.39549186395427	4.27341558883969	1.61575383263671	0.4	31	0	4	0	1	1	2	0	2	4	0	6	10	0	1	1	3	6.54300000000001	127.8405	5.13727247168203
CHEMBL4075496	COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCN1CC(C)OC(C)C1	12.4348919874747	-0.196565300155633	12.4348919874747	0.196565300155633	0.260016913128575	478.416	449.184	477.147363768	172	0	0.186852106121639	-0.492847047710453	0.492847047710453	0.186852106121639	1.125	1.875	2.5625	35.4968366560889	10.0894305763033	2.21070847545811	-2.34760643416088	2.28922700766727	-2.4538276687484	6.36914408554243	-0.068569120107142	1.54437892739961	952.95324676797	23.087211190881	18.6451723012029	20.1570301932398	15.3505756459481	10.7152966178604	11.4712255638788	7.950956776658	8.79459268387059	5.18290904985357	5.73071516112961	3.79533470281809	4.29695894169969	-2.05	11591579.7358003	24.5896438096498	11.708315957864	6.97455419453533	199.405834539535	14.2105888614001	0	17.2822686129328	0	0	0	9.6944469149223	0	0	0	35.3442669557605	62.2396029631462	30.220354023176	30.9472455950284	19.005126045472	35.0611448336639	0	4.89990973085048	0	32.4762287978039	33.3509487235282	63.6463921284802	0	11.4990236665678	9.4737259076001	0	11.4990236665678	23.201879780465	56.2420361762402	4.73686295380005	0	36.1897361897731	42.4742225176035	10.0452666274827	6.07602010683388	0	48	0	4.79453718407182	0	17.9911777218615	33.7146237502604	31.6185423323607	6.07602010683388	31.3849188534962	18.1991012053848	18.7473841302317	37.4124686418652	17.1998316644787	12.0061232714527	14.8488519652682	0.818878693965261	1.22890605693479	1.10730237953877	10.4008328030392	4.65396888933975	7.68884370846384	1.60201612307441	0.4	32	0	5	0	1	1	2	0	2	5	0	7	9	0	1	1	3	5.77620000000001	129.3815	5.05207638016827
CHEMBL4105529	COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCN1CCCc2ccccc21	12.4791551854009	-0.194216388574235	12.4791551854009	0.194216388574235	0.179680332319273	496.434	469.218	495.136799084	176	0	0.186852106121639	-0.492847047693672	0.492847047693672	0.186852106121639	1.05882352941176	1.91176470588235	2.73529411764706	35.4968368354903	10.0167245907875	2.15481154469432	-2.30851631311543	2.29846828135749	-2.30545772258549	6.36918958407324	0.104306091521633	1.33293863703135	1192.01878630475	23.9156383156272	19.0987313303048	20.6105892223417	16.5460451933078	11.3609776692784	12.1169066152968	8.15337789697301	8.9970138041856	5.84781576252498	6.39562187380102	4.13942824256813	4.64105248144973	-2.95	54135750.6877034	24.1833423897223	11.4555908596571	5.93647025708388	210.254557172902	14.3736356384506	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	53.5433681611454	72.8635903697756	29.362983891947	18.7393128195318	14.2682630916719	40.7485311083474	0	0	0	19.262464868778	31.7061020484661	93.4753118940236	0	11.4990236665678	14.3736356384506	5.68738627468356	11.4990236665678	23.201879780465	32.5894372639805	6.42082162292601	0	34.3265349050148	66.73969079145	10.0452666274827	6.07602010683388	0	38.77	0	4.79453718407182	0	5.78324494636494	33.7146237502604	31.4946075493742	23.7476794961405	31.3849188534962	18.1991012053848	29.1653780046969	32.6756056880651	11.5245007082957	12.0368034098379	14.9208929409722	0.822332468673743	4.00632018829517	1.11894006848704	19.0798939056398	6.46889766741199	2.63353475071703	1.61010611389167	0.25	34	0	4	0	1	1	3	0	3	4	0	6	9	0	0	0	4	7.11980000000001	139.9085	5.08777794346758
CHEMBL4071792	COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCN1CCOCC1	12.3793735340175	-0.197711892860668	12.3793735340175	0.197711892860668	0.447007072278441	436.335	413.151	435.100413576	154	0	0.186852106121639	-0.492847036333433	0.492847036333433	0.186852106121639	1.13793103448276	1.93103448275862	2.6551724137931	35.4968363495302	10.089526528898	2.11502054484303	-2.25988265892958	2.28690842737446	-2.38224561071001	6.36913014332648	0.032086160371212	1.61084966654806	879.111139995676	20.6396174336883	16.1975785440102	17.7094364360471	14.0628819457134	9.35004524695197	10.1059741929704	6.53452384705033	7.37815975426292	4.58021657855861	5.12802268983465	2.96755638737518	3.46918062625678	-2.05	3676546.05708516	21.6539115144031	10.6478895625048	6.21216532890392	180.311008196345	14.2105888614001	6.60688196451292	17.2822686129328	0	0	0	9.6944469149223	0	0	0	35.3442669557605	41.9713069408389	30.220354023176	25.3461947840447	19.005126045472	35.0611448336639	0	4.89990973085048	0	0	46.564712652554	63.6463921284802	0	11.4990236665678	9.4737259076001	0	11.4990236665678	23.201879780465	57.2478673297694	4.73686295380005	0	15.9214401674658	42.4742225176035	10.0452666274827	6.07602010683388	0	48	0	4.79453718407182	0	5.78324494636494	33.7146237502604	38.4114846384606	6.07602010683388	31.3849188534962	18.1991012053848	4.89990973085048	37.4124686418652	16.6658245384567	11.9684050217688	14.6855126604762	0.817797471476925	1.22515102853821	1.09032835864023	10.3560455402597	3.1906243373984	4.79564994108182	1.59354999079198	0.318181818181818	29	0	5	0	1	1	2	0	2	5	0	7	8	0	1	1	3	4.60910000000001	115.5745	5.29073003902417
CHEMBL4065440	COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCCCCN1CCCCC1	12.2104172935975	-0.015186255146494	12.2104172935975	0.015186255146494	0.314463183761616	393.527	362.279	393.230393852	154	0	0.185350193572824	-0.492847047754015	0.492847047754015	0.185350193572824	1	1.79310344827586	2.55172413793103	16.5137409221782	10.0927202132337	2.09434147229177	-2.25724409678599	2.28523394774036	-2.30212830476459	6.06294934998686	0.104292156071089	1.47542519699247	794.970695676919	20.3133440200552	17.3094221894667	17.3094221894667	14.2583514930731	10.5673802355635	10.5673802355635	7.43177554530942	7.43177554530942	5.24807519389101	5.24807519389101	3.58025181483312	3.58025181483312	-2.59	4898599.51211266	21.1268750536625	11.4208615291938	6.75312033632643	173.685756856264	14.3736356384506	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	48.8950441405296	69.0897614448959	5.563451491697	13.7166795057905	14.2682630916719	11.8592650531988	0	4.89990973085048	0	32.1041081146301	33.3509487235282	65.7338596379208	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	44.0341034007436	0	0	48.0255482820959	54.6069566545268	0	6.07602010683388	0	38.77	0	4.79453718407182	0	5.78324494636494	17.9198452894938	24.1546065708329	38.8967340865157	19.2618377549453	48.5309365476929	4.89990973085048	9.4737259076001	11.4104064803276	0	14.7679060256123	0	1.58685308009544	1.42217394671407	15.0164557253307	9.64383897295026	4.34565443682644	1.64004466547649	0.4	29	0	4	0	1	1	2	0	2	4	0	4	10	0	1	1	3	5.23620000000001	117.8205	5.03715731879876
CHEMBL4103284	COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCN1CCCCC1	12.2583887750786	-0.249901782896878	12.2583887750786	0.020340997459184	0.383391759292306	395.499	366.267	395.209658408	154	0	0.189070115794399	-0.507185303375199	0.507185303375199	0.189070115794399	1.10344827586207	1.89655172413793	2.6551724137931	16.5138121134808	10.0801159730485	2.10460499279479	-2.25760186680868	2.28685574104689	-2.30806106205308	6.0806632292396	0.104050684492601	1.54868421572862	840.524345726617	20.4764807268718	16.9721787345905	16.9721787345905	14.169035095596	10.2076536999801	10.2076536999801	7.22934580936558	7.22934580936558	5.10927738601415	5.10927738601415	3.50407156567622	3.50407156567622	-2.79	4294938.65903543	20.9317982415522	10.6719328648942	6.09333598575115	172.115048494064	19.4801630332913	5.74951183328391	17.2822686129328	0	0	0	4.79453718407182	0	0	0	30.6959429351447	68.2569175529805	6.54475640591258	19.2801309974875	19.3747904865126	11.8592650531988	0	4.89990973085048	0	25.683286491704	33.3509487235282	59.6674925694591	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	49.1406307955843	0	0	41.6047266591699	48.5405895860652	0	6.07602010683388	0	59	0	9.90106457891253	0	17.0962082713458	18.1059056310807	18.5290295205356	44.4943648558987	31.3849188534962	18.1991012053848	4.89990973085048	9.4737259076001	11.3583308524154	0	14.7579194535108	9.78837326567453	1.10709408124324	1.07277048680674	12.1048745307474	8.09274859794709	4.11017222569469	1.6077165059601	0.375	29	1	5	0	1	1	2	0	2	5	1	5	9	0	1	1	3	4.5517	114.8683	5.70996538863748
CHEMBL106509	COc1cc(/C=C/C(C)=O)ccc1O	10.6710348167045	-0.016627928949357	10.6710348167045	0.016627928949357	0.744895026225277	192.214	180.118	192.078644244	74	0	0.160571748822829	-0.504254343566318	0.504254343566318	0.160571748822829	1.5	2.21428571428571	2.78571428571429	16.474008791796	10.1524197327904	1.99519543623283	-2.02680171648488	2.26070827046369	-1.84782321397019	5.91080173076772	-0.112123977194703	2.94850733657291	366.795435294521	10.5520417638778	8.15046152237581	8.15046152237581	6.6302289553358	4.18882085291325	4.18882085291325	2.87526997037761	2.87526997037761	1.71427021267613	1.71427021267613	1.01146331357071	1.01146331357071	-1.77	1295.21853874894	10.3117661488144	4.46163444159341	2.6224408326711	82.6358117410424	9.84339034864076	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	12.1423871752955	30.6959429351447	0	7.10979754127753	14.6379275327126	11.8592650531988	0	0	0	6.92373719969062	7.10979754127753	29.8385728039157	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.9995698824832	4.79453718407182	0	12.4871886913876	24.2751213122187	0	6.07602010683388	0	46.53	0	9.90106457891253	0	11.5327567796488	5.74951183328391	5.563451491697	26.1759219162636	18.2087542437571	0	0	4.73686295380005	4.9236186696901	0	10.6710348167045	9.2963317271353	0.814675925925926	0.472424886621316	4.89356103552532	3.13503401360544	1.4803019494835	1.47968364197531	0.181818181818182	14	1	3	0	0	0	1	0	1	3	1	3	3	0	0	0	1	2.003	54.3738	4.16749108729376
CHEMBL4281462	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2c(Cl)cccc2Cl)nn1	11.0702818613592	-0.026849435895927	11.0702818613592	0.026849435895927	0.517752446253725	418.28	401.144	417.064696764	144	0	0.161296316945473	-0.492846692319912	0.492846692319912	0.161296316945473	1.17857142857143	1.92857142857143	2.60714285714286	35.4968365689593	10.1497460429968	2.11755373580221	-2.09923626229354	2.29934883210185	-1.98440029560414	6.37240005254648	-0.112125850366467	1.74297013461065	1011.03542641511	20.0956473593183	15.2255738078031	16.73743169984	13.4735655482363	8.32763575429074	9.0835647003092	5.8676700819852	6.68207033546641	3.78121190055626	4.39120130334606	2.45407314549363	3.02470072885613	-2.83	2380503.63155749	19.9185279573302	8.90603501124851	4.71039148709332	171.836121204953	9.4737259076001	17.9881962340449	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	46.624019119877	42.8286770720679	0	23.3519077403733	14.2682630916719	35.0611448336639	0	14.9938698391011	0	13.5306191642035	7.10979754127753	69.9737122032447	0	17.1864099412514	9.4737259076001	0	11.4990236665678	23.201879780465	27.8869123267436	11.4014191485847	0	18.1811166862361	48.6710660892166	10.0452666274827	11.7634063815174	0	66.24	0	4.79453718407182	0	12.3901269108779	32.9256045635825	5.563451491697	17.6815602416697	49.7144965620325	6.06636706846161	10.3120669039559	32.6756056880651	12.6839598276015	12.3968008694878	11.0702818613592	9.10216181018362	1.98710438530556	1.0704126624866	10.6097668156035	4.90730015191634	1.67584061111874	1.55192656049258	0.15	28	0	6	0	0	0	2	1	3	6	0	8	7	0	0	0	3	4.7639	108.42	5.51243743974362
CHEMBL4284517	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2c(F)cccc2F)nn1	13.842458932959	-0.742368510959364	13.842458932959	0.022880500965818	0.579959152082112	385.37	368.234	385.123797844	144	0	0.161296316945667	-0.492846692319912	0.492846692319912	0.161296316945667	1.17857142857143	1.92857142857143	2.60714285714286	19.1455705611728	10.1497404716025	2.13496364505767	-2.09862813241727	2.2897132376951	-2.01673837541223	5.91098109295586	-0.112126864323045	1.74297013461065	1011.03542641511	20.0956473593183	15.2255738078031	15.2255738078031	13.4735655482363	8.32763575429074	8.32763575429074	5.8676700819852	5.8676700819852	3.78121190055626	3.78121190055626	2.45407314549363	2.45407314549363	-3.55	2380503.63155749	19.2182219546099	8.42697865066194	4.40031103528262	159.560659557043	9.4737259076001	17.9881962340449	28.9167102950245	0	0	0	4.79453718407182	13.4626330304948	0	5.09868180830104	23.422139339412	42.8286770720679	0	13.3066411128906	23.0490931870216	11.8592650531988	0	14.9938698391011	0	13.5306191642035	7.10979754127753	71.5628872578539	0	17.1864099412514	9.4737259076001	8.78083009534964	11.4990236665678	0	27.8869123267436	11.4014191485847	11.6344416820918	18.1811166862361	48.6710660892166	0	11.7634063815174	0	66.24	11.6344416820918	13.5753672794215	0	18.0775131855614	17.1929516614163	22.3779885637654	32.3727654878767	24.2751213122187	0	10.3120669039559	9.4737259076001	39.6969596494424	0	11.0398999169148	7.62918278271963	0.8528451260463	-0.622691986318273	8.74201097436281	4.51048414740802	1.48672850794413	1.49791421481357	0.15	28	0	6	0	0	0	2	1	3	6	0	8	7	0	0	0	3	3.7353	98.316	4.61582586119297
CHEMBL4285886	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2cc(F)cc(Br)c2)nn1	13.5513627547063	-0.373774298525641	13.5513627547063	0.03453079258212	0.505040231298901	446.276	429.14	445.043731724	144	0	0.161296316945279	-0.492846692319912	0.492846692319912	0.161296316945279	1.25	2.07142857142857	2.78571428571429	79.91873125178	10.1497461907211	2.09029861284929	-2.09838275599584	2.28960616944215	-1.98274035609796	9.10301259296349	-0.112126371415096	1.72002274021858	1013.03542641511	20.0956473593183	15.2255738078031	16.8115703469178	13.4398920434251	8.31566962600333	9.10866789556068	5.92505197194796	6.84072750073965	3.72642257316774	4.18426033756358	2.43463789138468	2.88786948896116	-3	2263197.78336366	19.7530864197531	8.79224376731302	5.03938433680398	169.262671759758	9.4737259076001	18.1180308004073	17.2822686129328	0	0	0	4.79453718407182	9.07221798282	0	5.09868180830104	33.2857161688997	48.8950441405296	4.47271951583241	18.9940273875742	18.6586781393467	27.7892089511482	0	14.9938698391011	0	13.5306191642035	7.10979754127753	70.2183859326404	0	17.1864099412514	9.4737259076001	4.39041504767482	11.4990236665678	15.9299438979493	27.8869123267436	11.4014191485847	5.8172208410459	18.1811166862361	53.143785605049	0	11.7634063815174	0	66.24	0	9.18495223174664	0	18.2073477519238	27.3530574519322	5.563451491697	29.8142943785929	37.5817624251093	6.06636706846161	26.2420108019052	9.4737259076001	26.7599192343203	3.25540656520362	11.058599295359	8.05492919239461	1.93965878282187	0.658991116606015	9.81166732298787	4.85454750976809	1.64918760637108	1.54042670750088	0.15	28	0	6	0	0	0	2	1	3	6	0	8	7	0	0	0	3	4.3587	106.058	4.24496406623223
CHEMBL4285534	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(-c3ccccc3)cc2)nn1	11.1264024613448	-0.01195798661547	11.1264024613448	0.01195798661547	0.366510807745845	425.488	402.304	425.173941596	160	0	0.161296316945279	-0.492846692319912	0.492846692319912	0.161296316945279	0.96875	1.71875	2.4375	16.5142599012653	10.0592165085906	2.08490690461702	-2.09851306132181	2.29025517960042	-1.98193218258413	5.91111134732886	-0.112126607425304	1.42913745179974	1228.92902258194	22.3382880464376	17.9337464769224	17.9337464769224	15.6185248383792	10.1877051529941	10.1877051529941	7.21030402796301	7.21030402796301	4.85353235103321	4.85353235103321	3.20030741356589	3.20030741356589	-4.19	28768246.0285146	21.0577138677328	9.74501175672279	5.10055562327978	186.286682957254	9.4737259076001	12.3008099593614	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	59.8203417501816	53.9555800554619	0	18.9940273875742	14.2682630916719	11.8592650531988	0	14.9938698391011	0	13.5306191642035	7.10979754127753	96.3266479865318	0	28.3133129246454	9.4737259076001	0	11.4990236665678	0	27.8869123267436	11.4014191485847	0	18.1811166862361	85.0692684999863	0	22.8903093649114	0	66.24	0	4.79453718407182	0	12.3901269108779	17.1929516614163	16.8142892580776	18.5632087982215	17.8676205832566	54.727780119306	34.5775351778023	9.4737259076001	13.0299061513973	0	11.1264024613448	8.42163060405814	4.78411974615852	1.16288799025508	23.8734498220121	5.09450119180796	1.76102439316595	1.5794109731335	0.115384615384615	32	0	6	0	0	0	3	1	4	6	0	6	8	0	0	0	4	5.12410000000001	123.836	4.24557521072274
CHEMBL4278009	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(/N=N/c3ccccc3)cc2)nn1	11.1354508910724	-0.019816242230731	11.1354508910724	0.019816242230731	0.233363722575299	453.502	430.318	453.180089596	170	0	0.161296316945279	-0.492846692319912	0.492846692319912	0.161296316945279	0.970588235294117	1.70588235294118	2.41176470588235	16.514269707834	10.1497440417225	2.08321555634297	-2.09825612430744	2.2902541878929	-1.98170877661649	5.9110628011535	-0.11212703820034	1.38889809072688	1312.03772813224	23.7525016088107	18.8281736679223	18.8281736679223	16.6016880859736	10.5849187484941	10.5849187484941	7.3493515382677	7.3493515382677	4.76594818904236	4.76594818904236	3.04525413891151	3.04525413891151	-4.59	74377812.5490004	22.5984904543291	10.8225040860731	6.00805138644653	196.733460801743	9.4737259076001	12.3008099593614	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	10.2285002512588	5.09868180830104	35.5548734763352	67.0941453459144	0	30.3687999369413	14.2682630916719	23.2340376025659	0	14.9938698391011	10.2285002512588	13.5306191642035	7.10979754127753	96.3266479865318	0	17.1864099412514	9.4737259076001	11.3747725493671	11.4990236665678	0	27.8869123267436	11.4014191485847	0	18.1811166862361	95.2977687512451	0	11.7634063815174	0	90.96	0	4.79453718407182	0	12.3901269108779	17.1929516614163	22.6256103157477	12.9997573065245	30.1308312233313	66.7300377530777	20.5405671552147	9.4737259076001	12.9614612648689	0	11.1354508910724	16.8317163421379	3.88925909648573	1.12231814529455	22.5557415148406	5.0394620260418	1.72845816165744	1.56946589093395	0.115384615384615	34	0	8	0	0	0	3	1	4	8	0	8	9	0	0	0	4	5.87250000000001	129.018	4.37561475857974
CHEMBL4282973	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nn1	13.1776955517931	-5.212591499522	13.1776955517931	0.127055399170398	0.326979295512027	485.384	468.248	485.117410724	180	0	0.416582375191608	-0.492846692319912	0.492846692319912	0.416582375191608	1	1.70588235294118	2.32352941176471	19.4178641574604	10.0561061037283	2.42771417201111	-2.15939266673575	2.40635399659863	-2.16772673338873	5.91102939338982	-0.161611084230986	1.79689244102549	1215.32456469041	25.0956473593183	17.73743169984	17.73743169984	15.8793785266411	9.57758163616549	9.57758163616549	7.02280946415605	7.02280946415605	4.49305759598227	4.49305759598227	2.9195554829189	2.9195554829189	-3.83	23508591.4149412	24.8053892598663	9.57435897273632	5.93967914182356	188.952685397541	9.4737259076001	12.3008099593614	17.2822686129328	0	0	12.352597034887	4.79453718407182	4.68180293514519	26.3424902860489	5.09868180830104	17.3557722709504	48.8950441405296	0	30.1209303709682	40.6107533777209	11.8592650531988	0	14.9938698391011	0	25.8832161990905	7.10979754127753	71.0553485591561	0	17.1864099412514	9.4737259076001	26.3424902860489	11.4990236665678	0	27.8869123267436	23.7540161834717	0	29.3080196696301	48.6710660892166	0	11.7634063815174	0	66.24	23.4795000182809	31.1370274701207	0	23.7714411804099	29.195209295188	10.7481700036068	26.3063984194151	24.2751213122187	0	10.3120669039559	9.4737259076001	90.2221895494513	0	11.0672785386078	7.46460759847927	-2.97406827714779	0.554949355395962	6.47735868781904	-6.1580744300296	1.26263953734029	1.41645277341706	0.227272727272727	34	0	6	0	0	0	2	1	3	6	0	12	7	0	0	0	3	5.4947	108.404	4.17243688874528
CHEMBL4293562	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(C)cc2)nn1	11.0613349552548	-0.008373720582569	11.0613349552548	0.008373720582569	0.598012559423233	363.417	342.249	363.158291532	138	0	0.161296316945279	-0.492846692319912	0.492846692319912	0.161296316945279	1.14814814814815	1.92592592592593	2.62962962962963	16.5142502814283	10.1497299015127	2.08012052959489	-2.09826659114009	2.28842169309837	-1.9818742278659	5.910978552939	-0.112125917507971	1.69275742659282	959.058109702639	19.2254038713152	15.5469951309743	15.5469951309743	13.0460451933078	8.52702155047114	8.52702155047114	6.13295375877338	6.13295375877338	3.9130766160179	3.9130766160179	2.4605877148868	2.4605877148868	-3.41	1655202.80587731	18.383145769225	8.31314852088753	4.81674859592627	157.594530865587	9.4737259076001	12.3008099593614	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	35.0519578995706	49.7524142717586	0	18.9940273875742	14.2682630916719	11.8592650531988	0	14.9938698391011	0	20.4543563638942	7.10979754127753	71.5582641359207	0	17.1864099412514	9.4737259076001	0	11.4990236665678	0	27.8869123267436	11.4014191485847	6.92373719969062	23.7445681779331	54.7374331576782	0	11.7634063815174	0	66.24	0	4.79453718407182	0	12.3901269108779	17.1929516614163	11.2508377663806	18.5632087982215	17.8676205832566	55.585150250535	10.3120669039559	9.4737259076001	12.9263398800266	0	11.0613349552548	8.29072237077707	3.70143464402623	1.18050531881505	13.525456697333	5.08491490590471	3.81824760166779	1.57771029286139	0.190476190476191	27	0	6	0	0	0	2	1	3	6	0	6	7	0	0	0	3	3.76552	103.137	4.23567439437402
CHEMBL4277589	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(C=O)cc2)nn1	11.0613349552548	-0.024834625932363	11.0613349552548	0.024834625932363	0.442529153405301	377.4	358.248	377.137556088	142	0	0.161296316945279	-0.492846692319912	0.492846692319912	0.161296316945279	1.10714285714286	1.85714285714286	2.53571428571429	16.5142685357022	10.1497261975207	2.08162811576684	-2.09824174493602	2.28843565588355	-1.98211934173844	5.91109576993465	-0.112128655922587	1.68921772382481	1006.74509743883	19.9325106525018	15.5325936906278	15.5325936906278	13.5840499957686	8.55139894546147	8.55139894546147	6.00678795311485	6.00678795311485	3.9082761359024	3.9082761359024	2.46871351321691	2.46871351321691	-3.74	2875714.01791638	19.0335927966222	8.76605983810617	4.70154311922181	161.75605296563	9.4737259076001	18.5869704824909	17.2822686129328	0	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	17.3557722709504	54.9614112089912	5.563451491697	18.9940273875742	19.0628002757437	18.1454255763284	0	14.9938698391011	0	13.5306191642035	7.10979754127753	71.5582641359207	0	17.1864099412514	9.4737259076001	0	11.4990236665678	0	34.1730728498731	11.4014191485847	0	28.5391053620049	54.7374331576782	0	11.7634063815174	0	83.31	0	9.58907436814364	0	12.3901269108779	22.7564031531133	17.5369982895101	12.9997573065245	60.4626665656393	6.06636706846161	10.3120669039559	9.4737259076001	12.7775163010082	0	21.7990215767341	8.17883965472769	2.87114657818261	1.09544919102388	12.4198504903532	5.76058817423394	1.70876662976381	1.55548807063917	0.142857142857143	28	0	7	0	0	0	2	1	3	7	0	7	8	0	0	0	3	3.2696	103.7875	4.09328794305704
CHEMBL4285327	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(NC(=O)c3ccccc3)cc2)nn1	12.3067497793428	-0.169559142558834	12.3067497793428	0.028744688633684	0.357622435060719	468.513	444.321	468.179755248	176	0	0.255157640188667	-0.492846692319912	0.492846692319912	0.255157640188667	1	1.77142857142857	2.48571428571429	16.51429051563	10.1497343364784	2.09288431942316	-2.09873290836345	2.28939810934398	-2.11103462471807	6.03764570323258	-0.112130130758567	1.37745046378725	1345.37611663754	24.6227450968138	19.3419947673863	19.3419947673863	17.0123716884966	10.891829298226	10.891829298226	7.66442817319494	7.66442817319494	5.04025631880043	5.04025631880043	3.25337841491307	3.25337841491307	-4.72	110062527.143741	23.4385845044379	10.933096517459	6.20073847028034	202.363009355302	14.7905145116064	12.3008099593614	17.2822686129328	0	5.90717972935151	0	9.58907436814364	4.68180293514519	0	5.09868180830104	35.5548734763352	67.0941453459144	11.2508377663806	18.9940273875742	19.0628002757437	23.4538310572339	0	14.9938698391011	0	13.5306191642035	12.4265861452839	101.890099478229	0	17.1864099412514	14.7905145116064	5.68738627468356	11.4990236665678	0	33.7940920560951	11.4014191485847	0	28.5391053620049	85.0692684999863	0	11.7634063815174	0	95.34	0	9.58907436814364	0	18.2973066402294	28.4437894277968	11.2508377663806	12.9997573065245	60.4626665656393	36.3982024107697	15.6288555079622	9.4737259076001	12.9103555117171	0	23.4474373244285	11.2019175958677	3.53214739223613	0.909814745812211	21.754634199791	4.99003519982384	1.69524644305561	1.55841158726804	0.111111111111111	35	1	8	0	0	0	3	1	4	7	1	8	9	0	0	0	4	4.7094	132.7952	4.11458223488906
CHEMBL4293148	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1	11.0613349552548	-0.459369443608487	11.0613349552548	0.00565899170837	0.327216799470333	394.387	376.243	394.127719676	148	0	0.26907817373447	-0.492846692319912	0.492846692319912	0.26907817373447	1.20689655172414	1.96551724137931	2.62068965517241	16.628382930332	10.14974390578	2.0947113945808	-2.09818101506177	2.28904200496984	-1.98235210348619	5.91099681716169	-0.38443742801739	1.68708798816862	1056.98844718056	20.8027541405048	15.810705307402	15.810705307402	13.9567287958307	8.61577671989123	8.61577671989123	6.07091216441596	6.07091216441596	3.93963299186244	3.93963299186244	2.49017277136016	2.49017277136016	-4.01	4067313.6139248	19.7433562922664	8.78556312217212	5.03708415628543	165.88256447369	9.4737259076001	12.3008099593614	17.2822686129328	0	5.68738627468356	0	14.9088554528374	4.68180293514519	0	5.09868180830104	17.3557722709504	42.8286770720679	12.1327341369232	23.9173384363918	19.1915741404896	17.5466513278824	0	14.9938698391011	0	13.5306191642035	7.10979754127753	76.1091309129893	0	17.1864099412514	9.4737259076001	5.68738627468356	11.4990236665678	0	32.8102233755612	11.4014191485847	10.1143182687656	18.1811166862361	54.7374331576782	0	11.7634063815174	0	109.38	4.92331104881767	14.9088554528374	0	18.0775131855614	22.8803379360998	5.563451491697	36.9240919198704	36.5383319522934	6.06636706846161	10.3120669039559	9.4737259076001	12.6286927219898	0	21.3396521331256	18.8046435601577	2.04085851233899	1.01039306323271	11.3142442833734	4.85500032978015	1.63991621425135	1.53326584841695	0.15	29	0	9	0	0	0	2	1	3	8	0	9	8	0	0	0	3	3.3653	105.0544	4.33031129194379
CHEMBL4293770	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2)nn1	11.0447494539518	-0.008522401378417	11.0447494539518	0.008522401378417	0.611269460499207	349.39	330.238	349.142641468	132	0	0.161296316945279	-0.492846692319912	0.492846692319912	0.161296316945279	1.15384615384615	1.96153846153846	2.69230769230769	16.5142481863746	10.149748233401	2.07832678236483	-2.09814749553962	2.28818064187017	-1.98162611221628	5.91096711089013	-0.112125676122888	1.69536077977356	917.06065866996	18.3551603833121	14.6243454001639	14.6243454001639	12.6521983431904	8.11633794794818	8.11633794794818	5.63295375877338	5.63295375877338	3.63529883824012	3.63529883824012	2.34381835239928	2.34381835239928	-3.41	1171987.26923236	17.4142372964607	8.11232475021229	4.35622134274608	151.22958875119	9.4737259076001	12.3008099593614	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	35.5548734763352	42.8286770720679	0	18.9940273875742	14.2682630916719	11.8592650531988	0	14.9938698391011	0	13.5306191642035	7.10979754127753	72.0611797126853	0	17.1864099412514	9.4737259076001	0	11.4990236665678	0	27.8869123267436	11.4014191485847	0	18.1811166862361	60.8038002261398	0	11.7634063815174	0	66.24	0	4.79453718407182	0	12.3901269108779	17.1929516614163	11.2508377663806	12.9997573065245	23.9339876517182	48.6614130508444	10.3120669039559	9.4737259076001	12.882700765896	0	11.0447494539518	8.23862722716407	2.50122437306191	1.17933811950068	15.2277205203483	5.07247348489187	1.77742814891163	1.57573790627362	0.15	26	0	6	0	0	0	2	1	3	6	0	6	7	0	0	0	3	3.4571	98.4	4.10479852522111
CHEMBL4288665	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2CO)nn1	11.0711755180458	-0.079872175962371	11.0711755180458	0.0230080636989	0.605769198612492	379.416	358.248	379.153206152	144	0	0.161296316945298	-0.492846692319912	0.492846692319912	0.161296316945298	1.21428571428571	2.03571428571429	2.78571428571429	16.5142824195138	10.1495992134651	2.09525048991921	-2.09932029239452	2.28912886597301	-1.99983026778428	5.91098884315184	-0.112126630814811	1.72367138464715	994.820704912272	19.9325106525018	15.7013155076608	15.7013155076608	13.6008867481742	8.70278577122496	8.70278577122496	6.08423081451004	6.08423081451004	4.02334503559344	4.02334503559344	2.62267242628847	2.62267242628847	-3.45	2892345.32087815	19.3154250055859	8.96415260469982	4.63169606181329	162.388764617783	14.5802533024408	12.3008099593614	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	35.5548734763352	36.7623100036063	5.563451491697	25.6009093520871	19.3747904865126	11.8592650531988	0	14.9938698391011	0	20.1375011287165	7.10979754127753	71.5582641359207	0	17.1864099412514	9.4737259076001	0	11.4990236665678	0	32.9934397215843	18.0083011130977	0	23.7445681779331	54.7374331576782	0	11.7634063815174	0	86.47	0	9.90106457891253	0	18.9970088753908	17.1929516614163	16.8142892580776	12.9997573065245	36.1971982917929	30.331835342308	10.3120669039559	9.4737259076001	12.8006774743327	0	11.0711755180458	17.693533504539	2.9999879869522	1.09875429117673	12.8443385052374	4.97380656776341	1.62609650824017	1.55829631037923	0.190476190476191	28	1	7	0	0	0	2	1	3	7	1	7	8	0	0	0	3	2.9494	104.3228	4.29808678878766
CHEMBL4292706	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2Cl)nn1	11.0575156576555	-0.017685918637172	11.0575156576555	0.017685918637172	0.57422038033991	383.835	365.691	383.103669116	138	0	0.161296316945376	-0.492846692319912	0.492846692319912	0.161296316945376	1.22222222222222	2.03703703703704	2.77777777777778	35.4956919848026	10.1497471776648	2.09127533984559	-2.09851054267304	2.29007325922576	-1.98243990911503	6.31892400327882	-0.112125762685267	1.71618260339552	982.108213683246	19.2254038713152	14.9249596039835	15.680888550002	13.0628819457134	8.22198685111946	8.59995132412869	5.74881615434336	6.15601628108397	3.71383712098406	4.03344964924465	2.39216549400423	2.61449032053279	-3.12	1672333.44848027	18.6645626825988	8.50835861890682	4.73881975571769	161.532854978072	9.4737259076001	12.3008099593614	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	41.0894462981061	42.8286770720679	0	24.0166607013155	14.2682630916719	23.4602049434313	0	14.9938698391011	0	13.5306191642035	7.10979754127753	71.017445957965	0	17.1864099412514	9.4737259076001	0	11.4990236665678	11.6009398902325	27.8869123267436	11.4014191485847	0	18.1811166862361	54.7374331576782	5.02263331374133	11.7634063815174	0	66.24	0	4.79453718407182	0	12.3901269108779	22.2155849751576	11.2508377663806	12.9997573065245	42.2635653602545	24.2654682738464	10.3120669039559	21.0746657978326	12.7833302967488	6.17756710141059	11.0575156576555	8.78613525941459	2.24416437918374	1.12487539099364	12.8238362605685	4.9898868184041	1.72663438001518	1.5638322333831	0.15	27	0	6	0	0	0	2	1	3	6	0	7	7	0	0	0	3	4.1105	103.41	4.31893975636819
CHEMBL4278639	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2O)nn1	11.0501371854333	-0.026080980365567	11.0501371854333	0.026080980365567	0.647392390468134	365.389	346.237	365.137556088	138	0	0.161296316945538	-0.505688254114985	0.505688254114985	0.161296316945538	1.22222222222222	2.03703703703704	2.77777777777778	16.5142883051812	10.1497424313507	2.09349023354913	-2.09849412530535	2.29040738963918	-1.98210651412913	5.91099016054423	-0.112126512342391	1.71618260339552	978.863101185409	19.2254038713152	14.9942087264742	14.9942087264742	13.0628819457134	8.25661141236483	8.25661141236483	5.78611893472163	5.78611893472163	3.74311617854055	3.74311617854055	2.41253222189063	2.41253222189063	-3.61	1672333.44848027	18.1891752450663	8.17926986509105	4.51822838525441	156.023822503386	14.5802533024408	23.7377080673289	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	29.4885064078736	42.8286770720679	0	13.3066411128906	19.3747904865126	11.8592650531988	0	14.9938698391011	0	13.5306191642035	7.10979754127753	65.9948126442237	0	22.9359217745353	9.4737259076001	0	17.2485354998517	0	32.9934397215843	11.4014191485847	0	18.1811166862361	54.7374331576782	0	11.7634063815174	0	86.47	0	9.90106457891253	0	18.1396387441618	22.8803379360998	5.563451491697	17.6815602416697	55.7808636304941	6.06636706846161	10.3120669039559	9.4737259076001	12.6201502003301	0	11.0501371854333	17.9598560753267	1.96870141622077	1.19069960980108	12.2521828578545	4.89351721730922	1.68070715495849	1.55071494943248	0.15	27	1	7	0	0	0	2	1	3	7	1	7	7	0	0	0	3	3.1627	100.0648	4.22745826735906
CHEMBL4289760	COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2OC)nn1	11.0772038484956	-0.016271952587789	11.0772038484956	0.016271952587789	0.55807082603597	379.416	358.248	379.153206152	144	0	0.161296316945538	-0.494493672177751	0.494493672177751	0.161296316945538	1.07142857142857	1.85714285714286	2.60714285714286	16.5145210018229	10.1497414807649	2.09949065317308	-2.09954199082555	2.29109298532152	-1.98760771874378	5.91099759446669	-0.112126228309633	1.72367138464715	994.820704912272	19.9325106525018	15.9552434214381	15.9552434214381	13.6008867481742	8.64537705031064	8.64537705031064	5.96925343901871	5.96925343901871	3.94655455296911	3.94655455296911	2.57368270333742	2.57368270333742	-3.61	2892345.32087815	19.1599099452768	8.85470909442537	4.5614429270374	162.708076095094	14.2105888614001	23.7377080673289	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	29.4885064078736	42.8286770720679	0	20.4164386541681	19.005126045472	11.8592650531988	0	14.9938698391011	0	13.5306191642035	14.2195950825551	65.9948126442237	0	22.9359217745353	14.2105888614001	0	17.2485354998517	0	34.9967098680211	11.4014191485847	0	18.1811166862361	54.7374331576782	0	11.7634063815174	0	75.47	0	4.79453718407182	0	12.3901269108779	22.9424634947002	11.2508377663806	12.9997573065245	43.3069958330704	30.331835342308	10.3120669039559	14.2105888614001	18.216416951374	0	11.0772038484956	8.28709094598493	2.30367630854457	1.83824764380271	13.0087829496819	5.02106521875832	1.73368068812176	3.18050211190292	0.190476190476191	28	0	7	0	0	0	2	1	3	7	0	7	8	0	0	0	3	3.4657	104.952	5.68930668765664
CHEMBL551879	COc1cc(/C=C/C(O)=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1O	12.2179433197241	-0.282693793566809	12.2179433197241	0.057297687893655	0.359421045666672	398.499	368.259	398.20932406	156	0	0.20027554025889	-0.507819387728753	0.507819387728753	0.20027554025889	1.10344827586207	1.72413793103448	2.27586206896552	16.491444159367	9.72444239356728	2.26042970475058	-2.32368063711472	2.40415345242848	-2.18722194059496	5.99705683253129	-0.110077835389202	2.14275261368744	859.527248988965	21.6040835277556	17.7819442902785	17.7819442902785	13.6730709403499	9.63660740592482	9.63660740592482	7.84371256803218	7.84371256803218	5.19555399516388	5.19555399516388	3.60938466306616	3.60938466306616	-2.95	1679641.36206935	22.3402819110226	9.50157969116058	5.76451542520419	172.213197959819	19.6867806972815	5.75916487165618	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	31.5726191431183	67.0225229102227	6.07602010683388	14.2195950825551	24.4813178813533	11.8592650531988	0	0	5.41499046939678	40.0336764678499	14.2195950825551	58.9056399877505	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	30.2158948186014	4.79453718407182	5.41499046939678	45.5971279595469	53.3421884960535	0	6.07602010683388	0	75.99	0	15.0075919737532	0	34.2059357872696	5.563451491697	12.841643245852	50.0146860861213	18.2087542437571	6.07602010683388	20.7712115990719	9.4737259076001	10.2118471235406	0	12.2179433197241	20.0165784168108	3.2115699020378	-0.035314864988593	3.20191967876908	10.88609732883	6.49348408090041	2.87920834770927	0.375	29	2	5	1	0	1	1	0	1	5	2	5	7	0	0	0	2	5.51640000000001	115.4356	4.57348873863543
CHEMBL560878	COc1cc(/C=C/C(O)=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)ccc1O	12.137505779337	-0.261935048710842	12.137505779337	0.046263005457561	0.394733377551291	368.473	340.249	368.198759376	144	0	0.181826948688213	-0.507819387799245	0.507819387799245	0.181826948688213	1.22222222222222	1.96296296296296	2.62962962962963	16.4740508978875	9.72444249460582	2.26008992664385	-2.32368036472864	2.40165385453304	-2.18722156224005	5.99696912356193	-0.110077331326799	2.0800326928234	822.78014491669	20.026733258566	16.4510462690043	16.4510462690043	12.7243825353662	9.10756830356236	9.10756830356236	7.50096703202104	7.50096703202104	4.89719812220573	4.89719812220573	3.39728339896475	3.39728339896475	-2.75	668737.458745011	20.5605577884521	8.75925089179548	5.61265829128938	160.734710615916	14.9499177434815	5.75916487165618	17.2822686129328	0	0	0	4.79453718407182	0	0	0	37.6389862115799	67.0225229102227	6.07602010683388	7.10979754127753	19.7444549275533	11.8592650531988	0	0	5.41499046939678	40.0336764678499	7.10979754127753	64.9720070562121	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	23.1060972773239	4.79453718407182	5.41499046939678	45.5971279595469	59.4085555645151	0	6.07602010683388	0	66.76	0	15.0075919737532	0	22.7069121207018	5.74951183328391	18.405094737549	48.9712556133053	18.2087542437571	6.07602010683388	20.7712115990719	4.73686295380005	5.04342356177028	0	12.137505779337	19.5680434426359	3.33945789575497	-0.003942370724615	4.83348533545795	11.0202294104366	6.51052610481057	1.46793750718797	0.347826086956522	27	2	4	1	0	1	1	0	1	4	2	4	6	0	0	0	2	5.50780000000001	108.8836	4.80134291304558
CHEMBL4076704	COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC(=O)C(C)(CO)CO)c(OC)c2)ccc1O	12.2486269291288	-1.46513779241167	12.2486269291288	0.01264056502215	0.12439064811678	484.501	456.277	484.173332476	186	0	0.32152175574461	-0.50781938779296	0.50781938779296	0.32152175574461	0.885714285714286	1.45714285714286	2.05714285714286	16.5565968172424	9.93288016976383	2.34290179214746	-2.22148980146462	2.30751411538623	-2.38322061974288	6.02159076298224	-0.149597267078797	2.0902118811061	1141.50662216532	26.0098609216914	19.5951623577781	19.5951623577781	16.6487460123023	10.4528025787002	10.4528025787002	7.74622901952268	7.74622901952268	4.96160012980461	4.96160012980461	2.67415838534578	2.67415838534578	-4.08	34351762.8721421	27.1667007116789	12.4016271769185	7.45861330615369	202.369492727953	34.636698440763	11.174155341053	28.7812922795006	0	0	5.96930528795185	9.58907436814364	0	0	0	24.284774350591	54.4681486705988	6.07602010683388	27.4333590115809	44.2257728089066	23.9045904479846	0	0	5.41499046939678	6.92373719969062	27.4333590115809	71.5123305863215	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	59.6120188252605	9.58907436814364	5.41499046939678	18.0506401830846	60.3854276029275	0	12.1520402136678	0	142.75	30.3813046327394	30.0151839475065	0	28.7572122047918	11.126902983394	6.07602010683388	57.5704938081322	24.2751213122187	0	0	14.2105888614001	15.5044750409643	0	24.4171332547831	38.2916022083593	-0.261003162841429	-1.01845529346798	9.20212912776925	6.63508839679407	0.183269455249797	2.79576097238958	0.230769230769231	35	4	9	0	0	0	2	0	2	9	4	9	11	0	0	0	2	3.0433	129.3532	4.75920122888267
CHEMBL494826	COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O	11.9947069005263	-0.374794842319644	11.9947069005263	0.023047596226373	0.405174971696834	382.412	360.236	382.141638424	146	0	0.181838066060562	-0.50781938779296	0.50781938779296	0.181838066060562	0.821428571428571	1.39285714285714	2.03571428571429	16.5082112029576	10.1327007510333	2.03346968367645	-2.06912468438407	2.28047599284112	-1.9121468964536	6.02125722009663	-0.11001636677637	2.05910447719928	924.619375830073	20.5182970901287	15.8782733139413	15.8782733139413	13.4602587556809	8.36324026547999	8.36324026547999	5.68394567577673	5.68394567577673	3.78811130163485	3.78811130163485	2.35630803201728	2.35630803201728	-3.67	1512607.73161639	20.6395967029136	9.87062330379334	5.66988038701687	163.159734665931	24.4236436510816	5.75916487165618	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	6.07602010683388	21.3293926238326	29.2181808351534	17.9352851600327	0	0	0	0	21.3293926238326	71.5123305863215	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	37.325692359879	4.79453718407182	0	11.126902983394	60.3854276029275	0	12.1520402136678	0	85.22	0	15.0075919737532	0	17.291921651305	22.8119869915487	11.6394715985309	32.4380023646844	49.5936730972533	0	0	14.2105888614001	15.4035187525397	0	11.9947069005263	19.4816959825011	1.45235102869344	0.922155481047278	10.0105919476424	7.03770969026831	0	4.53060355011487	0.136363636363636	28	2	6	0	0	0	2	0	2	6	2	6	8	0	0	0	2	4.1556	107.9916	4.67985371388895
CHEMBL493990	COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1O	12.0303336222893	-4.20708835540846	12.0303336222893	0.013327302316923	0.302170306346455	447.465	426.297	447.098787632	164	0	0.379667234611448	-0.50781938779296	0.50781938779296	0.379667234611448	0.935483870967742	1.51612903225806	2.12903225806452	32.2451651355319	10.1333123052795	2.1095942922105	-2.08271757027555	2.29184739575077	-2.18823905401367	7.84272020869384	-0.110019042697896	2.08949002605078	1149.96485884445	23.0182970901287	16.6803684545225	17.4968650354502	14.6067053650876	8.69069423541164	10.1620987562027	6.05595414370487	7.20821937002503	3.77413119209671	4.18599737864787	2.38165724286968	2.76962289159354	-3.76	4202040.14511858	23.5182704299047	10.3234911011071	7.53327582688966	179.10446301702	23.8698661299312	5.75916487165618	28.7812922795006	0	0	10.3041648760236	4.79453718407182	0	13.5567707219369	0	24.284774350591	47.5444114709082	6.07602010683388	14.2195950825551	37.082200298332	28.2394500360563	0	0	5.13897373760794	0	14.2195950825551	71.5123305863215	0	22.9980473331356	18.7957850778577	0	22.9980473331356	0	38.6336918029304	15.0987020600955	0	11.126902983394	60.3854276029275	0	12.1520402136678	0	145.38	16.0874098223886	23.4253889580822	0	28.7572122047918	11.126902983394	6.07602010683388	56.7131236769032	18.2087542437571	0	4.18308543264971	14.612699645208	36.7577619097848	0	12.0303336222893	24.3320394882962	1.16488693194363	-0.49734176605791	8.89688919008921	6.53446024620796	0	-1.46902962255325	0.095238095238095	31	4	9	0	0	0	2	0	2	8	3	10	9	0	0	0	2	2.7293	115.1748	4.71444269099223
CHEMBL225067	COc1cc(/C=C/C=O)cc(OC)c1O	10.1553645439657	-0.052543461829176	10.1553645439657	0.052543461829176	0.603074374464044	208.213	196.117	208.073558864	80	0	0.200275540235323	-0.501699209870965	0.501699209870965	0.200275540235323	1.2	1.73333333333333	2.13333333333333	16.491364661875	10.1460332371786	2.08912018859359	-2.08603118947776	2.36773844851965	-1.895948377167	5.74722365056093	-0.103569016412345	3.19599442834729	357.169465793413	11.2591485450643	8.55870981283968	8.55870981283968	7.22307531266298	4.29409626917782	4.29409626917782	2.76923128291541	2.76923128291541	1.86937716888708	1.86937716888708	1.16038032977888	1.16038032977888	-1.97	2408.52921686542	11.1067459708365	5.04646605468778	2.49366723543124	87.7493569705493	14.5802533024408	6.28616052312956	11.4990236665678	5.74951183328391	0	0	4.79453718407182	0	0	0	6.07602010683388	23.7722057354541	0	14.2195950825551	19.3747904865126	12.3621806299634	0	0	0	0	14.2195950825551	23.7722057354541	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	25.6122830005253	4.79453718407182	0	5.563451491697	18.2087542437571	0	6.07602010683388	0	55.76	0	9.90106457891253	0	5.74951183328391	23.3486356813944	0	20.295615189389	18.2087542437571	0	0	9.4737259076001	9.91175689720332	0	10.1553645439657	9.59502771478962	0.716296296296296	0.558380574452003	3.21796296296296	3.61959372637944	0	2.89228395061728	0.181818181818182	15	1	4	0	0	0	1	0	1	4	1	4	4	0	0	0	1	1.6215	56.3088	4.20065945054642
CHEMBL464705	COc1cc(/C=C/C=O)cc(OC)c1OC/C=C(\C)CCC=C(C)C	10.4874371262679	0.44136755165029	10.4874371262679	0.44136755165029	0.340755482392388	344.451	316.227	344.198759376	136	0	0.203392739785627	-0.492691983315302	0.492691983315302	0.203392739785627	1.04	1.68	2.2	16.5350905927205	10.112937329348	2.12687751680789	-2.14422429231468	2.38524171412457	-2.00481240313424	5.74835763201842	-0.103570492158144	2.84399392467223	624.855049994821	18.6564897705629	15.7957653897425	15.7957653897425	12.0107690128977	8.31068899196521	8.31068899196521	5.93137922902976	5.93137922902976	3.60090203347656	3.60090203347656	2.24689710121142	2.24689710121142	-2.49	263239.361422043	20.5544247001333	11.1321050635928	7.29131890238673	150.338883527458	14.2105888614001	12.8930424876425	11.4990236665678	5.74951183328391	0	0	4.79453718407182	0	0	0	23.2982492738063	63.4610806872119	0	14.2195950825551	19.005126045472	12.3621806299634	0	0	0	33.6128548449239	20.826477047068	47.0704550092604	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	27.1126375701975	4.79453718407182	0	39.1763063366209	41.5070035175634	0	6.07602010683388	0	44.76	0	4.79453718407182	0	0	23.8554174643646	24.6912552606786	17.2222291669724	20.295615189389	12.1327341369232	32.9232518127396	14.2105888614001	16.6753288554479	0	10.4874371262679	0	3.42111740134457	1.69684058859744	3.61754872602546	10.1901036409119	6.75416995770113	3.1574537037037	0.380952380952381	25	0	4	0	0	0	1	0	1	4	0	4	10	0	0	0	1	4.9874	102.561	4.4089353929735
CHEMBL1800812	COc1cc(/C=C/C=O)cc(OC)c1OCC=C(C)C	10.3787596902164	0.443032801083396	10.3787596902164	0.443032801083396	0.435418866096217	276.332	256.172	276.13615912	108	0	0.203392738451989	-0.492691983315313	0.492691983315313	0.203392738451989	1.15	1.75	2.2	16.5350746785473	10.1426302047233	2.12515446467866	-2.14191707536287	2.38456356963944	-2.00093690811868	5.74829548807021	-0.103569642862698	3.10556343995223	486.203311820414	14.9578191578136	12.3042015581798	12.3042015581798	9.61692216278033	6.26021217631326	6.26021217631326	4.342227278783	4.342227278783	2.569427619055	2.569427619055	1.58072797795565	1.58072797795565	-2.23	25078.8770986013	15.8262746201463	8.04396899625805	4.46108937827042	119.203775987659	14.2105888614001	12.8930424876425	11.4990236665678	5.74951183328391	0	0	4.79453718407182	0	0	0	11.6491246369032	43.6957002416692	0	14.2195950825551	19.005126045472	12.3621806299634	0	0	0	13.8474743993812	20.826477047068	35.4213303723572	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	27.1126375701975	4.79453718407182	0	19.4109258910782	29.8578788806602	0	6.07602010683388	0	44.76	0	4.79453718407182	0	0	23.8554174643646	11.8496120148266	11.6491246369032	32.4283493263122	19.9234945062151	0	14.2105888614001	16.3365007716049	0	10.3787596902164	0	1.98040214555366	1.68505857898715	3.58406840513983	5.78482762110558	4.45323772566408	3.13047839506173	0.3125	20	0	4	0	0	0	1	0	1	4	0	4	7	0	0	0	1	3.2609	79.5700000000001	4.55284196865778
CHEMBL242529	COc1cc(/C=C/C=O)ccc1O	10.0321459278156	0.088660241874528	10.0321459278156	0.088660241874528	0.56465027245664	178.187	168.107	178.06299418	68	0	0.160571747424482	-0.504254343566332	0.504254343566332	0.160571747424482	1.46153846153846	2.23076923076923	2.84615384615385	16.4740061032359	10.1642603599824	1.9899112376147	-2.02490465356282	2.25980437378507	-1.83563241475118	5.73856834263296	-0.103568368316183	2.98521390421686	328.941785033144	9.68179827587471	7.22781179156544	7.22781179156544	6.27438690767923	3.76505716681535	3.76505716681535	2.42648574690427	2.42648574690427	1.57102129592893	1.57102129592893	0.948279065677476	0.948279065677476	-1.77	935.27272898579	9.31904719501336	4.30397000092349	2.33402094633764	76.2708696266458	9.84339034864076	6.28616052312956	11.4990236665678	0	0	0	4.79453718407182	0	0	0	12.1423871752955	23.7722057354541	0	7.10979754127753	14.6379275327126	12.3621806299634	0	0	0	0	7.10979754127753	29.8385728039157	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	18.5024854592478	4.79453718407182	0	5.563451491697	24.2751213122187	0	6.07602010683388	0	46.53	0	9.90106457891253	0	5.74951183328391	12.0356723564135	5.563451491697	19.252184716573	18.2087542437571	0	0	4.73686295380005	4.89337844860166	0	10.0321459278156	9.24174067775258	0.807175925925926	0.485001889644747	4.8576351095994	3.70844671201814	0	1.47447530864198	0.1	13	1	3	0	0	0	1	0	1	3	1	3	3	0	0	0	1	1.6129	49.7568	4.45593195564972
CHEMBL1800813	COc1cc(/C=C/C=O)ccc1OC/C=C(\C)CCC=C(C)C	10.3642185101178	0.514423107205845	10.3642185101178	0.514423107205845	0.366237033601458	314.425	288.217	314.188194692	124	0	0.161174161789906	-0.492846710137875	0.492846710137875	0.161174161789906	1.1304347826087	1.91304347826087	2.56521739130435	16.5135402499036	10.113864497223	2.0371679766171	-2.10083595463352	2.28199251125006	-1.97496675926155	5.73912531689929	-0.103569809607573	2.61104863368436	590.904391267683	17.0791395013733	14.4648673684682	14.4648673684682	11.0620806079139	7.78164988960275	7.78164988960275	5.58712670460182	5.58712670460182	3.31681752982703	3.31681752982703	2.02176661580023	2.02176661580023	-2.29	105403.598201251	18.7582858522453	10.4383065263892	7.49993261989695	138.860396183554	9.4737259076001	12.8930424876425	11.4990236665678	0	0	0	4.79453718407182	0	0	0	29.3646163422679	63.4610806872119	0	7.10979754127753	14.2682630916719	12.3621806299634	0	0	0	33.6128548449239	13.7166795057905	53.136822077722	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	20.00284002892	4.79453718407182	0	39.1763063366209	47.573370586025	0	6.07602010683388	0	35.53	0	4.79453718407182	0	0	18.1059056310807	24.6912552606786	17.2222291669724	13.1858176481114	18.1991012053848	32.9232518127396	9.4737259076001	11.1142180306466	0	10.3642185101178	0	3.55949406766767	1.35902285476735	5.59685782466491	10.3732778766555	6.8591839836283	1.60706018518519	0.35	23	0	3	0	0	0	1	0	1	3	0	3	9	0	0	0	1	4.97880000000001	96.0090000000001	4.61978875828839
CHEMBL464449	COc1cc(/C=C/CO)cc(OC)c1OC/C=C(\C)CCC=C(C)C	8.91112571876695	-0.014188138926369	8.91112571876695	0.014188138926369	0.619398121058255	346.467	316.227	346.21440944	138	0	0.203392736653897	-0.492691984880563	0.492691984880563	0.203392736653897	1.04	1.68	2.2	16.5351051573045	10.1128894077099	2.1268059080675	-2.14483567055825	2.38542455136661	-2.00505848563602	5.61725374547335	0.299872614278162	2.82784005447523	597.778374552381	18.6564897705629	15.9644872067755	15.9644872067755	12.0107690128977	8.46612945471706	8.46612945471706	6.0211228220425	6.0211228220425	3.64936995401648	3.64936995401648	2.28528967119182	2.28528967119182	-2.2	263239.361422043	20.8438596491228	11.370987654321	7.48089352613704	150.97159517961	19.3171162562409	6.60688196451292	11.4990236665678	5.74951183328391	0	0	0	0	0	0	29.3742693806402	57.385060580378	0	20.826477047068	19.3171162562409	6.07602010683388	0	0	0	33.6128548449239	27.4333590115809	47.0704550092604	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.5398864064216	0	0	39.1763063366209	41.5070035175634	0	6.07602010683388	0	47.92	0	0	0	6.60688196451292	23.8554174643646	18.405094737549	11.1462090601385	20.295615189389	18.2087542437571	32.9232518127396	19.3171162562409	16.7471451977256	0	0	8.91112571876695	3.5095725494162	1.79126377453849	3.71310428158101	9.85364771075203	6.77637070549138	3.19777006172839	0.428571428571429	25	1	4	0	0	0	1	0	1	4	1	4	10	0	0	0	1	4.7808	103.5828	4.39794000867204
CHEMBL501870	COc1cc(/C=C/CO)ccc1O	9.26189885676493	0.003166572184429	9.26189885676493	0.003166572184429	0.738905220383514	180.203	168.107	180.078644244	70	0	0.160571557198749	-0.504254343573858	0.504254343573858	0.160571557198749	1.46153846153846	2.23076923076923	2.84615384615385	16.474015825498	10.1631385875842	1.98988818634151	-2.02708160566687	2.26019033504739	-1.83874187249687	5.54931585670979	0.343246930728236	2.92347981025272	305.038209842245	9.68179827587471	7.39653360859846	7.39653360859846	6.27438690767923	3.92049762956721	3.92049762956721	2.51622933991702	2.51622933991702	1.61948921646885	1.61948921646885	0.986671635657873	0.986671635657873	-1.48	935.27272898579	9.60680555555556	4.52226912247949	2.48786451491837	76.903581278798	14.9499177434815	0	11.4990236665678	0	0	0	0	0	0	0	18.2184072821294	17.6961856286202	0	13.7166795057905	14.9499177434815	6.07602010683388	0	0	0	0	13.7166795057905	29.8385728039157	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	23.9297342954719	0	0	5.563451491697	24.2751213122187	0	6.07602010683388	0	49.69	0	5.10652739484071	0	12.3563937977968	5.74951183328391	5.563451491697	7.10979754127753	30.3511414190526	0	0	9.84339034864076	4.91920753023432	0	0	17.8031204333585	0.878425925925926	0.545128023431595	4.98748771730915	3.36883030990174	0.003166572184429	1.49463348765432	0.2	13	2	3	0	0	0	1	0	1	3	2	3	3	0	0	0	1	1.4063	50.7786	4.07572071393812
CHEMBL1800815	COc1cc(/C=C/CO)ccc1OC/C=C(\C)CCC=C(C)C	8.81587778162913	0.025181428344984	8.81587778162913	0.025181428344984	0.666807183538489	316.441	288.217	316.203844756	126	0	0.161174158771771	-0.492846711700303	0.492846711700303	0.161174158771771	1.1304347826087	1.91304347826087	2.56521739130435	16.5135517149189	10.1138462614286	2.03713523883096	-2.10157886936334	2.2823154388681	-1.97521978701433	5.55460247440086	0.325246281758463	2.59506366074848	564.249560037996	17.0791395013733	14.6335891855013	14.6335891855013	11.0620806079139	7.9370903523546	7.9370903523546	5.67687029761456	5.67687029761456	3.36528545036695	3.36528545036695	2.06015918578062	2.06015918578062	-2	105403.598201251	19.047619047619	10.6804733727811	7.705112960761	139.493107835707	14.5802533024408	6.60688196451292	11.4990236665678	0	0	0	0	0	0	0	35.4406364491018	57.385060580378	0	13.7166795057905	14.5802533024408	6.07602010683388	0	0	0	33.6128548449239	20.3235614703034	53.136822077722	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	25.4300888651441	0	0	39.1763063366209	47.573370586025	0	6.07602010683388	0	38.69	0	0	0	6.60688196451292	12.3563937977968	24.1546065708329	11.1462090601385	13.1858176481114	24.2751213122187	32.9232518127396	14.5802533024408	11.1602052912916	0	0	8.81587778162913	3.64794921573929	1.4191489885542	5.72671043237467	10.015468960857	6.92075429868991	1.62721836419753	0.4	23	1	3	0	0	0	1	0	1	3	1	3	9	0	0	0	1	4.7722	97.0308	4.67778070526608
CHEMBL480085	COc1cc(/C=C/COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	12.0574964363105	-0.492320596320867	12.0574964363105	0.092349460037051	0.379922139590587	444.48	416.256	444.178417856	172	0	0.330578142613393	-0.492692400439033	0.492692400439033	0.330578142613393	0.65625	1.0625	1.4375	16.5410176056672	10.1401542076542	2.12859038208063	-2.12471505361796	2.39007644218901	-2.00031841765616	5.87101141054647	-0.13595905141586	2.01985384993947	927.949883563409	23.5098609216914	19.0918952584145	19.0918952584145	15.5017935179918	9.62149947690692	9.62149947690692	6.28308859957804	6.28308859957804	4.41809805337396	4.41809805337396	2.9220040811204	2.9220040811204	-3.81	10971551.9061441	24.4593719345475	12.1431029632268	6.10122778977472	187.444935340544	33.1580406766003	6.60688196451292	22.9980473331356	11.4990236665678	0	5.96930528795185	0	4.79453718407182	0	0	6.07602010683388	47.5444114709082	6.07602010683388	42.6587852476652	37.9525778606722	18.1213455016196	0	0	0	0	49.2656672121781	47.5444114709082	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	55.23497250013	9.53140013787187	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	81.68	5.96930528795185	4.79453718407182	0	6.60688196451292	40.0605224914004	5.563451491697	27.4054127306665	63.8229212181807	0	0	33.1580406766003	37.0664375864788	0	12.0574964363105	0	1.50734163882516	2.56046963371481	7.0545905452911	6.44071207505551	0.092349460037051	9.22060262428708	0.291666666666667	32	0	8	0	0	0	2	0	2	8	0	8	11	0	0	0	2	4.008	121.223	3.72353819582676
CHEMBL180239	COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O	9.63008417303347	0.10435564125357	9.63008417303347	0.10435564125357	0.610692805885013	364.401	344.241	364.14230712	138	0	0.160571742604806	-0.504254343566377	0.504254343566377	0.160571742604806	0.777777777777778	1.33333333333333	1.88888888888889	16.4770045574222	10.1390542196149	2.02078560335941	-2.02902092076062	2.27677295641963	-1.83660050311253	5.72852297451227	0.373152282211404	1.71094311652596	911.596729653073	19.2254038713152	15.0089903285135	15.0089903285135	13.0840499957685	8.24395728005222	8.24395728005222	5.77739084342892	5.77739084342892	3.92692911278098	3.92692911278098	2.4871097512552	2.4871097512552	-3.67	1714241.89110254	18.1310019811134	8.1392269651338	4.49150660044348	156.568858087407	19.6867806972815	0	22.9980473331356	0	0	0	5.09868180830104	0	5.09868180830104	0	24.284774350591	53.6107785393698	0	25.607451072252	19.6867806972815	24.3040804273355	0	10.1973636166021	0	0	14.2195950825551	64.9793284523222	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	34.6300134888385	0	0	22.5147589730909	42.4645694792313	0	24.3040804273355	0	87.6	0	10.2130547896814	0	11.4990236665678	11.4990236665678	22.5147589730909	14.2195950825551	36.3982024107697	30.3704474957971	10.1973636166021	9.4737259076001	10.2020925593217	0	0	26.4526862452019	3.3920534891575	1.05927241972045	12.166168210555	7.53497669524906	0	3.02608371412774	0.095238095238095	27	3	6	0	0	0	2	1	3	5	3	6	6	0	0	0	3	4.1789	105.7613	5.2518119729938
CHEMBL492807	COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(C)n2)ccc1O	9.67625701253964	0.107195147426409	9.67625701253964	0.107195147426409	0.672579839340498	378.428	356.252	378.157957184	144	0	0.160571742604813	-0.504254343566377	0.504254343566377	0.160571742604813	0.785714285714286	1.32142857142857	1.85714285714286	16.4770100112847	10.1382466656112	2.03527192241222	-2.03140926510895	2.27818240593701	-1.92246982943095	5.73103966417551	0.373152154801424	1.77486961951635	1035.01117394814	20.0956473593183	15.9562039240134	15.9562039240134	13.4947335982915	8.64117087555218	8.64117087555218	6.14691459858127	6.14691459858127	4.23555072572409	4.23555072572409	2.70114702580084	2.70114702580084	-3.67	2374811.60617865	19.1016053612098	8.34788014586565	4.34947504759527	163.143771688399	19.6867806972815	0	22.9980473331356	0	0	0	4.68180293514519	0	5.09868180830104	0	24.284774350591	53.6107785393698	7.04767198267719	25.607451072252	19.6867806972815	24.3040804273355	0	9.78048474344623	7.04767198267719	0	14.2195950825551	64.9793284523222	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	34.2131346156827	7.04767198267719	0	22.5147589730909	42.4645694792313	0	24.3040804273355	0	76.74	0	10.2130547896814	0	11.4990236665678	11.4990236665678	22.5147589730909	14.2195950825551	35.0136382774532	43.4844865469359	5.09868180830104	9.4737259076001	12.032555259834	0	0	23.8224781866826	3.53256558288388	1.07450222151771	12.2879262887863	7.67303225080462	0	4.91027354282424	0.136363636363636	28	2	6	0	0	0	2	1	3	6	2	6	6	0	0	0	3	4.1893	110.3816	4.79048498545737
CHEMBL2281499	COc1cc(/C=C/c2cc(=O)c3c(OC)cccc3o2)cc(OC)c1OC	12.4445547318509	-0.16829441949211	12.4445547318509	0.16829441949211	0.655177149285134	368.385	348.225	368.12598836	140	0	0.202798264218886	-0.495840193590109	0.495840193590109	0.202798264218886	0.814814814814815	1.48148148148148	2.07407407407407	16.5302863254347	10.1251923663631	2.12316619032752	-2.12359182686811	2.38227554738031	-2.02003924433496	5.84088123606971	0.324054911004023	2.02586412112451	1023.20656758696	19.3885405781318	15.5682918963002	15.5682918963002	13.1044167080243	8.1986135244271	8.1986135244271	5.63843503468222	5.63843503468222	4.08257915602722	4.08257915602722	2.82489197196248	2.82489197196248	-3.41	1360502.89947204	18.383145769225	7.8649632309032	3.59830413926496	156.090731353572	23.3646027522535	22.4790036082654	16.9278140584683	5.74951183328391	0	0	4.79453718407182	0	0	0	12.1423871752955	35.9049398723773	6.06636706846161	28.4391901651101	23.3646027522535	23.1212845697748	0	0	0	0	28.4391901651101	57.9452288973135	0	22.9980473331356	24.3762422071007	0	22.9980473331356	0	28.4391901651101	0	0	11.3236989105714	45.6098905318948	0	23.1212845697748	0	67.13	0	4.79453718407182	0	5.42879039190054	39.7275391081171	5.563451491697	13.1761646097391	63.8132681798084	0	0	23.3646027522535	27.054530770596	0	12.4445547318509	0.421236991123355	1.09955759798563	2.51369872877171	10.2747225235303	3.50968702758881	0	6.18201162855328	0.190476190476191	27	0	6	0	0	0	2	1	3	6	0	6	6	0	0	0	3	3.9978	104.062	4.69897000433602
CHEMBL481599	COc1cc(/C=C/c2cc(C)[nH]n2)ccc1O	9.45710562775768	0.139133230452675	9.45710562775768	0.139133230452675	0.851647773341997	230.267	216.155	230.105527688	88	0	0.160571742604795	-0.504254343566377	0.504254343566377	0.160571742604795	1.29411764705882	2.11764705882353	2.76470588235294	16.4740035175861	10.1504908024649	2.00086226310914	-2.02770634377759	2.26433123014873	-1.83658556314421	5.69030613115466	0.373166502707804	2.20924017704719	544.102532741611	12.2507123766271	9.76677709660154	9.76677709660154	8.18587184800163	5.2592605723709	5.2592605723709	3.74044218370654	3.74044218370654	2.3760664807195	2.3760664807195	1.50397052266497	1.50397052266497	-2.23	10114.5531942719	11.2612082331261	4.73804167847389	2.66189011556684	99.5637037030316	9.84339034864076	0	11.4990236665678	0	0	0	5.09868180830104	0	5.09868180830104	0	12.1423871752955	36.7623100036063	5.69392799484846	12.803725536126	9.84339034864076	12.1520402136678	0	10.1973636166021	0	6.92373719969062	7.10979754127753	41.2167757552404	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	22.4136885527203	0	6.92373719969062	16.9513074813939	24.2654682738464	0	12.1520402136678	0	58.14	0	5.10652739484071	0	5.74951183328391	5.74951183328391	16.9513074813939	7.10979754127753	12.1327341369232	31.2085115502816	10.1973636166021	4.73686295380005	5.03609809355841	0	0	16.4262658118931	2.83590886663307	0.602428009784161	7.14053319475938	3.81239512471655	1.95230454063066	1.52739969135802	0.153846153846154	17	2	4	0	0	0	1	1	2	3	2	4	3	0	0	0	2	2.60272	66.9115	4.78251605578609
CHEMBL151608	COc1cc(/C=C/c2cc(C)no2)ccc1O	9.44593278825151	0.125147890946502	9.44593278825151	0.125147890946502	0.881982912434667	231.251	218.147	231.089543276	88	0	0.160571750374404	-0.504254343566304	0.504254343566304	0.160571750374404	1.29411764705882	2.11764705882353	2.76470588235294	16.4745434612833	10.1526413822543	2.00597938536886	-2.02713237722617	2.2652900176573	-1.83501323476625	5.68451133189946	0.373163298130939	2.20924017704719	543.347645239448	12.2507123766271	9.6750253870654	9.6750253870654	8.18587184800163	5.17235210568791	5.17235210568791	3.63528161776613	3.63528161776613	2.29001930142552	2.29001930142552	1.43806818359921	1.43806818359921	-2.23	10114.5531942719	11.2612082331261	4.73804167847389	2.66189011556684	99.1317752834587	14.3664852856141	0	17.2592710854423	0	0	0	0	0	0	0	17.2990504324209	30.6959429351447	6.06636706846161	12.803725536126	14.3664852856141	12.1520402136678	0	5.15666325712545	0	6.92373719969062	7.10979754127753	41.2830951792663	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.3729881932437	0	6.92373719969062	17.0176269054199	28.7885632108198	0	12.1520402136678	0	55.49	0	5.10652739484071	0	5.74951183328391	11.5097592521583	11.2573794865455	7.10979754127753	18.1991012053848	25.14214448182	5.15666325712545	9.2599578907734	10.0709771562946	0	0	13.2317362546998	1.75151827706391	1.2598166782145	6.96321956097254	3.674339569161	1.8654989850751	1.51622685185185	0.153846153846154	17	1	4	0	0	0	1	1	2	4	1	4	3	0	0	0	2	2.86762	64.8268	4.67985371388895
CHEMBL2431357	COc1cc(/C=C/c2cc(O)c(CCO)c(O)c2)cc(OC)c1	9.9198339984397	-0.138977656982811	9.9198339984397	0.039886306374401	0.714249304000943	316.353	296.193	316.13107374	122	0	0.122652774394508	-0.507507372619706	0.507507372619706	0.122652774394508	0.826086956521739	1.30434782608696	1.73913043478261	16.4756567225847	10.0485489752331	2.07961951868269	-2.07651500868762	2.3024015648925	-1.92310236456141	5.72467785763536	0.294493845795906	2.29716327857371	661.298399838308	16.8196264773794	13.1138028141281	13.1138028141281	11.0664119055635	7.13917457197275	7.13917457197275	4.9906483248438	4.9906483248438	3.42895969943835	3.42895969943835	2.24514160071461	2.24514160071461	-2.66	137454.612491393	16.7060992771999	7.55674754157472	4.17067192741521	134.598338695358	24.7933080921222	22.9980473331356	0	0	0	0	0	0	0	0	12.1520402136678	35.3923712572404	24.6575221475975	14.2195950825551	24.7933080921222	12.1520402136678	0	0	0	6.42082162292601	20.826477047068	47.022189817399	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	36.1460592315901	6.42082162292601	0	16.690354475091	30.331835342308	0	12.1520402136678	0	79.15	0	10.2130547896814	0	24.5267272540067	22.6259266499618	5.563451491697	0	38.4947163947738	18.2087542437571	0	14.5802533024408	10.4253647415975	0	0	28.7684132946989	1.84332447356302	1.26835362836084	8.54925036320738	3.78779023355593	-0.138977656982811	3.16314758866582	0.222222222222222	23	3	5	0	0	0	2	0	2	5	3	5	6	0	0	0	2	2.8202	89.0354	5.06048074738138
CHEMBL2431356	COc1cc(/C=C/c2cc(O)cc(O)c2)cc(O)c1CCO	10.0148294070715	-0.081671608330609	10.0148294070715	0.029285644877275	0.63721338670726	302.326	284.182	302.115423676	116	0	0.125930651341564	-0.507800590615359	0.507800590615359	0.125930651341564	0.909090909090909	1.5	2.04545454545455	16.4664845153735	10.0471364672713	2.09353769355302	-2.1047591583563	2.30882116887836	-1.96626275026664	5.72441416635457	0.293618802759583	2.32668745106746	671.438919737222	16.1125196961929	12.1527681191642	12.1527681191642	10.5284071031027	6.75040893402693	6.75040893402693	4.81052779738031	4.81052779738031	3.18258203248976	3.18258203248976	2.19950344406085	2.19950344406085	-2.66	75954.6359124089	15.7236451900774	6.8659055654969	3.70697884148456	127.914085103651	25.1629725331629	22.9980473331356	0	0	0	0	0	0	0	0	12.1520402136678	35.3923712572404	24.6575221475975	7.10979754127753	25.1629725331629	12.1520402136678	0	0	0	6.42082162292601	13.7166795057905	47.022189817399	0	22.9980473331356	4.73686295380005	0	22.9980473331356	0	34.1427890851533	6.42082162292601	0	16.690354475091	30.331835342308	0	12.1520402136678	0	90.15	0	15.3195821845221	0	23.8554174643646	28.8606879313009	0	25.3088987466624	24.284774350591	0	0	9.84339034864076	5.22465004829092	0	0	37.8947747293314	1.86704981838414	0.482412270336153	7.56279202987404	3.72021791950634	-0.081671608330609	1.49644145927425	0.176470588235294	22	4	5	0	0	0	2	0	2	5	4	5	5	0	0	0	2	2.5172	84.1482	5.65757731917779
CHEMBL3597731	COc1cc(/C=C/c2cc3ccccc3[nH]2)cc(OC)c1OC	5.37274204783178	0.595150080348944	5.37274204783178	0.595150080348944	0.761073157445758	309.365	290.213	309.136493468	118	0	0.202798264156293	-0.492692398915346	0.492692398915346	0.202798264156293	0.826086956521739	1.52173913043478	2.1304347826087	16.5299255582496	10.1325579129488	2.11487028829223	-2.12294634507333	2.38164037118668	-1.94980092707459	5.84110958913849	0.324055872209365	1.94748636377196	790.692052382878	16.2338400397525	13.4208972940982	13.4208972940982	11.2450447005176	7.30720198636885	7.30720198636885	5.1039364062864	5.1039364062864	3.693199550974	3.693199550974	2.56919973383759	2.56919973383759	-2.88	274399.758079293	15.032579420488	6.48223987417477	3.01396291490116	134.85506550663	19.1945673823474	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	24.2751213122187	41.2911640868421	11.2106287124647	21.3293926238326	14.2105888614001	23.0549651457488	0	4.98397852094721	0	0	21.3293926238326	53.7219489657767	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	26.3133711447798	0	0	11.2573794865455	42.4645694792313	0	23.0549651457488	0	43.48	0	0	0	0	17.2485354998517	16.7740802041617	5.3862242144648	21.3293926238326	36.4175084875142	23.183079726332	14.2105888614001	16.0811405005962	0	3.37157147581255	1.19170558050789	3.13439803557634	1.87875531256529	14.1467806691598	4.03758219954649	0	4.82473289290209	0.157894736842105	23	1	4	0	0	0	2	1	3	3	1	4	5	0	0	0	3	4.3641	93.3247	6.41907502432438
CHEMBL2205251	COc1cc(/C=C/c2cc3ccccc3o2)cc(OC)c1OC	5.7737998393802	0.579525080348944	5.7737998393802	0.579525080348944	0.688736116645419	310.349	292.205	310.120509056	118	0	0.202798264218886	-0.492692398884056	0.492692398884056	0.202798264218886	0.826086956521739	1.52173913043478	2.1304347826087	16.5299989023749	10.1335998080064	2.11633423873524	-2.12259788559616	2.3823539004904	-1.94953814119809	5.81564766453431	0.324055066400938	1.94748636377196	787.446939885041	16.2338400397525	13.3291455845621	13.3291455845621	11.2450447005176	7.21545027683271	7.21545027683271	4.97860124021938	4.97860124021938	3.57168737280433	3.57168737280433	2.46049782598391	2.46049782598391	-2.88	274399.758079293	15.032579420488	6.48223987417477	3.01396291490116	134.440234349692	18.6277397984535	11.3432675605167	11.4990236665678	5.74951183328391	0	0	0	0	0	0	24.2751213122187	35.9049398723773	5.3862242144648	21.3293926238326	18.6277397984535	23.1212845697748	0	0	0	0	21.3293926238326	53.7882683898027	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	21.3293926238326	0	0	11.3236989105714	46.8817204162846	0	23.1212845697748	0	40.83	0	0	0	0	17.2485354998517	22.2929432666785	0	21.3293926238326	54.616609692899	0	18.6277397984535	21.8113446609641	0	0	1.08059446939678	1.80277606425694	2.61393595735407	13.704002891382	3.86397108843537	0	4.79004153487739	0.157894736842105	23	0	4	0	0	0	2	1	3	4	0	4	5	0	0	0	3	4.629	91.24	6.28066871301627
CHEMBL472347	COc1cc(/C=C/c2ccc(C(=O)NO)o2)ccc1OCc1ccccc1	11.2766561994222	-0.697928710006858	11.2766561994222	0.027213386012018	0.485406877763203	365.385	346.233	365.126322708	138	0	0.309821111004282	-0.492846705257027	0.492846705257027	0.309821111004282	1.07407407407407	1.88888888888889	2.62962962962963	16.5143064976511	10.1491022661424	2.08660291911228	-2.11047933734644	2.29284318103525	-2.17020849789657	5.90412482128607	0.06754954154533	1.69518110656724	930.754842334106	19.0622671644987	14.7155167688175	14.7155167688175	13.1902031456512	8.26478901884305	8.26478901884305	5.6608462608961	5.6608462608961	3.81701506985594	3.81701506985594	2.44030640430058	2.44030640430058	-3.51	2052526.30456253	18.2861491063888	8.73123942960091	4.77033150713708	156.16177532984	13.8908768446534	12.3671293833874	17.2592710854423	0	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	42.4742225176035	41.4683913640743	0	7.10979754127753	23.8926670535026	18.0592199430193	0	5.4800965981212	0	6.60688196451292	7.10979754127753	83.311068505759	0	11.4990236665678	14.9538225057213	0	11.4990236665678	0	18.2242302954063	6.60688196451292	0	27.4419350052147	65.0808216216694	0	12.1520402136678	0	80.93	5.90717972935151	4.79453718407182	0	5.76024741887444	23.8661530499552	11.126902983394	11.5464636665828	19.252184716573	54.6069566545268	0	19.0981298694307	16.5628629300642	0	11.2766561994222	8.6022084401703	3.47762433785375	1.08229309928547	18.5862730814346	3.53808182686655	0.452856552301448	1.58781019926812	0.095238095238095	27	2	6	0	0	0	2	1	3	5	2	6	7	0	0	0	3	4.1566	100.6567	5.92081875395238
CHEMBL3823942	COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)N1CCCCC1	12.403273901327	-0.143961489424117	12.403273901327	0.006705298276851	0.659334376263161	471.351	448.167	470.084119316	156	0	0.260006736563631	-0.492846661216521	0.492846661216521	0.260006736563631	1.13333333333333	1.93333333333333	2.7	79.9187312824663	10.0367225513045	2.24117009296315	-2.26244393950715	2.36073053389609	-2.38181301546402	9.10301036984351	-0.133805718084115	1.51435734263189	1012.25785071344	21.087211190881	16.7422638018113	18.328260340926	14.5460451933078	9.96543597548274	10.7584342450401	7.34246116879687	8.25813669758856	5.32321398426722	5.81646562298426	3.73752131863539	4.09860657909287	-2.8	8721726.90314391	20.4718740406123	8.91527777777778	4.35697736210012	183.528973363235	19.6904242424569	0	18.1059056310807	0	11.814359458703	0	9.58907436814364	0	0	0	21.996310966411	61.233771809617	34.3861746241074	7.10979754127753	19.0628002757437	45.0808142682391	0	4.89990973085048	0	19.262464868778	32.1229809216219	51.9978249099961	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	15.9299438979493	43.5204615071691	9.58907436814364	0	30.389367852172	40.8709219266021	0	11.6491246369032	0	67.87	0	9.58907436814364	0	18.4212414232159	17.0721281966371	47.2181648315871	6.42082162292601	19.2425316782008	35.2413981115308	21.2467325019557	9.4737259076001	12.1010968949682	3.45383476295489	26.6044460333137	2.87268340575585	3.02798187708212	0.870344749630014	11.0944895725417	5.08836914838043	1.58093696552422	1.55581658984888	0.304347826086956	30	1	6	0	2	2	2	0	2	4	1	7	5	0	1	1	4	4.3417	119.5627	5.62160209905186
CHEMBL3824359	COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCC(=O)N1CCc2ccccc21	12.7647138185673	-0.132977325541601	12.7647138185673	0.083146457401959	0.594934785122817	440.499	416.307	440.173607248	166	0	0.264430126936692	-0.492846661204955	0.492846661204955	0.264430126936692	1.09090909090909	1.93939393939394	2.78787878787879	16.5170064418409	10.0173654229971	2.25457758083666	-2.18030019202886	2.35478295596555	-2.32945512767435	6.34504230760468	-0.120075636870368	1.33525441905916	1295.02889842904	22.9490185104468	18.5523800620009	18.5523800620009	16.0292084409022	10.8647364304942	10.8647364304942	8.18423551101075	8.18423551101075	5.99611459076907	5.99611459076907	4.31977022548569	4.31977022548569	-4.06	52585941.7285491	20.8211225650287	8.46630002059184	3.95570400601457	191.988635734865	19.6904242424569	0	18.1059056310807	0	11.814359458703	0	9.58907436814364	0	0	0	35.895286834005	60.8793172551526	29.056084977046	7.10979754127753	19.0628002757437	34.8382566449733	0	0	0	13.3445588226166	30.4781342465598	82.9174766514041	0	11.4990236665678	19.6904242424569	11.3747725493671	11.4990236665678	0	32.075795370406	16.0098959910697	6.92373719969062	22.253805966788	60.6636706846161	0	11.6491246369032	0	67.87	0	9.58907436814364	0	18.4212414232159	23.6168846025496	34.4859486473841	5.563451491697	24.1424414090512	61.5306938542174	5.31678860400633	9.4737259076001	11.3193840389308	0	27.0091324354469	2.89618435106741	6.31394211610017	0.753359900828925	19.2269224545639	2.68457569934005	2.57567391133912	1.55415842571597	0.185185185185185	33	1	6	0	2	2	3	0	3	4	1	6	5	0	0	0	5	4.46442	128.6677	5.51144928349956
CHEMBL3822553	COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)N1CC(C)OC(C)C1	12.5795409160729	-0.193403186988525	12.5795409160729	0.00244804537132	0.691251980015094	456.926	431.726	456.14519958	168	0	0.260187688689846	-0.492846661216521	0.492846661216521	0.260187688689846	1.1875	1.9375	2.65625	35.4956920057563	10.0361259389145	2.26561673252657	-2.34777561523611	2.36024725338673	-2.4913842419438	6.36355789081363	-0.144775525499381	1.49197306766589	1074.05440824858	22.8276981668872	18.1838922870948	18.9398212331132	15.3337388935425	10.4080376155808	10.78600208859	7.95705297172725	8.39348875219923	5.38675991694167	5.62185701972941	3.97574187511836	4.14784489907123	-3.03	16848234.6208026	22.1742099602879	9.22174776012248	4.73654702524495	191.443179328379	24.4272871962569	0	18.1059056310807	0	11.814359458703	0	9.58907436814364	0	0	0	17.6673069586941	55.8187813402202	34.9360884220163	19.3177303167741	23.7996632295438	40.7518102605222	0	4.89990973085048	0	26.0554071748779	32.1229809216219	52.547738707905	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	11.6009398902325	55.7283942826657	14.3259373219437	0	24.9743773827752	36.3982024107697	5.02263331374133	11.6491246369032	0	77.1	0	9.58907436814364	0	30.6291741987125	35.1842743222036	16.8142892580776	7.10979754127753	41.3077651799924	19.9138414678429	5.31678860400633	25.8115287516327	16.8877855477643	6.0993929453034	26.7476281950673	3.38879870632369	2.75229202675503	0.634023431898693	10.5772222981513	1.76440597834027	4.89485650276934	1.53137214540443	0.333333333333333	32	1	7	0	2	2	2	0	2	5	1	8	5	0	1	1	4	3.8559	123.0307	5.58169870868025
CHEMBL3823320	COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)N1CCCCC1	12.3754961235492	-0.181770131399426	12.3754961235492	0.014759210176917	0.72620954648267	426.9	403.716	426.134634896	156	0	0.260006736563631	-0.492846661216521	0.492846661216521	0.260006736563631	1.13333333333333	1.93333333333333	2.7	35.4956918919979	10.036110872141	2.24180392050634	-2.26244377198648	2.36002207346246	-2.38181301438321	6.36354502436681	-0.133805741511499	1.51435734263189	1012.25785071344	21.087211190881	16.7422638018113	17.4981927478298	14.5460451933078	9.96543597548274	10.343400448492	7.34246116879687	7.77889694926886	5.32321398426722	5.55831108705496	3.73752131863539	3.90962434258826	-2.99	8721726.90314391	20.28959124144	8.79485837929041	4.28442239672341	179.964691984475	19.6904242424569	0	18.1059056310807	0	11.814359458703	0	9.58907436814364	0	0	0	17.6673069586941	61.233771809617	34.9360884220163	7.10979754127753	19.0628002757437	40.7518102605222	0	4.89990973085048	0	19.262464868778	32.1229809216219	52.547738707905	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	11.6009398902325	43.5204615071691	9.58907436814364	0	30.389367852172	36.3982024107697	5.02263331374133	11.6491246369032	0	67.87	0	9.58907436814364	0	18.4212414232159	22.0947615103784	42.7454453157547	6.42082162292601	43.5176529904195	10.9662767993121	5.31678860400633	21.0746657978326	11.1703562620207	6.09040151172017	26.5627793666471	3.40047765568121	2.80624576597101	0.794067243765613	10.6476124291947	5.0352170988215	1.55938603959829	1.54456773769093	0.304347826086956	30	1	6	0	2	2	2	0	2	4	1	7	5	0	1	1	4	4.2326	116.8727	5.19382002601611
CHEMBL3822668	COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N1CCCCC1	12.3272737449047	-0.127202230164858	12.3272737449047	0.00260985668141	0.790090880211694	392.455	368.263	392.173607248	150	0	0.260006736563631	-0.492846661216521	0.492846661216521	0.260006736563631	1.10344827586207	1.89655172413793	2.68965517241379	16.5169815288688	10.0370608008588	2.23272881166098	-2.26244284704723	2.34398633328815	-2.38181301284749	6.34433562827643	-0.133805662278101	1.49758475099533	961.100237642369	20.2169677028779	16.4416495979917	16.4416495979917	14.1521983431904	9.86577013645517	9.86577013645517	7.19813922405656	7.19813922405656	5.268664021552	5.268664021552	3.71619555718458	3.71619555718458	-3.28	6197648.39347953	19.0545644431685	8.38807484917844	4.11001025020498	169.661425757594	19.6904242424569	0	18.1059056310807	0	11.814359458703	0	9.58907436814364	0	0	0	24.2654682738464	49.1010376726937	29.913455108275	7.10979754127753	19.0628002757437	29.1508703702897	0	4.89990973085048	0	19.262464868778	32.1229809216219	53.5914724626253	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	0	43.5204615071691	9.58907436814364	0	30.389367852172	42.4645694792313	0	11.6491246369032	0	67.87	0	9.58907436814364	0	18.4212414232159	17.0721281966371	42.7454453157547	6.42082162292601	13.1761646097391	47.374132248454	5.31678860400633	9.4737259076001	11.1740693185115	0	26.4866501641442	2.86629451686696	3.11650275765657	0.906083709743973	13.0247838254774	5.1056949865997	1.59457245071003	1.55868160362298	0.304347826086956	29	1	6	0	2	2	2	0	2	4	1	6	5	0	1	1	4	3.5792	111.8627	5.15676722190199
CHEMBL3822506	COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N1CCOCC1	12.2983910593013	-0.137406311797511	12.2983910593013	0.062919418928167	0.788525065369736	394.427	372.251	394.152871804	150	0	0.260167475298417	-0.492846661216521	0.492846661216521	0.260167475298417	1.17241379310345	1.96551724137931	2.75862068965517	16.5179758718388	10.037089069132	2.2329680755625	-2.26368774438472	2.343610050242	-2.42501558987856	6.34433440890698	-0.136963069950669	1.49758475099533	963.425026547223	20.2169677028779	16.142791107269	16.142791107269	14.1521983431904	9.44312040564479	9.44312040564479	6.74985148797253	6.74985148797253	4.92368557596503	4.92368557596503	3.38563943866022	3.38563943866022	-3.32	6197648.39347953	19.0163444850989	8.36270280356844	4.09480101813317	168.410028872704	24.4272871962569	0	18.1059056310807	0	11.814359458703	0	9.58907436814364	0	0	0	24.2654682738464	29.8385728039157	29.913455108275	20.3235614703034	23.7996632295438	29.1508703702897	0	4.89990973085048	0	0	45.3367448506478	53.5914724626253	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	0	56.7342254361949	14.3259373219437	0	11.126902983394	42.4645694792313	0	11.6491246369032	0	77.1	0	9.58907436814364	0	18.4212414232159	43.3754049374881	16.8142892580776	0	24.1424414090512	36.4078554491419	5.31678860400633	14.2105888614001	16.3710454501812	0	26.2972057196998	2.85740562797808	3.06904654198857	0.759938270086629	12.9286581633389	1.81185589012158	2.19602499193545	1.54215267800315	0.272727272727273	29	1	7	0	2	2	2	0	2	5	1	7	5	0	1	1	4	2.4255	108.8307	5.22402566887063
CHEMBL3824203	COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N1CCc2ccccc21	12.7372312278979	-0.137051399615676	12.7372312278979	0.082429056116376	0.622505040222536	426.472	404.296	426.157957184	160	0	0.264430126936692	-0.492846661204955	0.492846661204955	0.264430126936692	1.0625	1.875	2.75	16.5170041462888	10.0370894244797	2.25183195043282	-2.18027097591393	2.3478917576707	-2.3294550848123	6.34443013378161	-0.120075442470962	1.32571375367831	1248.07921947472	22.0787750224437	17.6297303311906	17.6297303311906	15.6353615907848	10.4540528279712	10.4540528279712	7.6807811873168	7.6807811873168	5.74810894548364	5.74810894548364	4.15682507538057	4.15682507538057	-4.06	37261901.9005783	19.8770422547913	8.22718691731133	3.60073743602827	185.623693620468	19.6904242424569	0	18.1059056310807	0	11.814359458703	0	9.58907436814364	0	0	0	42.4645694792313	47.8892129870003	29.056084977046	7.10979754127753	19.0628002757437	34.8382566449733	0	0	0	6.42082162292601	30.4781342465598	83.4203922281687	0	11.4990236665678	19.6904242424569	11.3747725493671	11.4990236665678	0	32.075795370406	16.0098959910697	0	16.690354475091	66.7300377530777	0	11.6491246369032	0	67.87	0	9.58907436814364	0	18.4212414232159	23.6168846025496	28.9224971556871	5.563451491697	24.1424414090512	60.6733237229884	5.31678860400633	9.4737259076001	11.2845387850452	0	26.8683773826039	2.86896212884519	5.19398378083752	0.747068398527807	20.9021950250113	2.67171400952523	0.579002063887907	1.55082509238263	0.153846153846154	32	1	6	0	2	2	3	0	3	4	1	6	5	0	0	0	5	4.156	123.9307	5.72353819582676
CHEMBL498373	COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O	12.9056364953389	-0.08730727902844	12.9056364953389	0.062946900982615	0.693639788804521	412.438	388.246	412.152203108	158	0	0.200275543066429	-0.5016992098638	0.5016992098638	0.200275543066429	0.666666666666667	0.966666666666667	1.23333333333333	16.4970075251656	10.0527592437538	2.2373492540979	-2.09801179450238	2.40036547209874	-1.96613872551166	6.15230970156926	-0.111039427138289	1.93281865235715	902.332518958212	21.8361343353245	17.3139838208301	17.3139838208301	14.4089471606646	9.27203587983937	9.27203587983937	6.71633962154053	6.71633962154053	4.93304236886754	4.93304236886754	3.37461681644366	3.37461681644366	-3.61	5572788.60822878	21.1073643513379	8.81648450752864	4.051350284692	174.321993888489	29.1605066048816	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	60.3860547167602	11.1462090601385	28.4391901651101	33.9550437889534	17.9352851600327	0	0	0	12.841643245852	28.4391901651101	46.538580317379	0	34.4970709997034	18.9474518152002	0	34.4970709997034	0	44.4354899011565	4.79453718407182	0	23.968546229246	35.411677333985	0	12.1520402136678	0	94.45	0	15.0075919737532	0	40.2803159460684	35.1147552893846	0	28.4391901651101	36.4175084875142	0	0	18.9474518152002	20.6926397547951	0	12.9056364953389	20.1044592986846	2.6811595417169	0.839085897470501	6.59341980410162	4.71065266229949	0	5.80627987892626	0.260869565217391	30	2	7	1	0	1	2	0	2	7	2	7	6	1	0	1	3	3.9621	112.6166	5.00086945871263
CHEMBL244023	COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	13.0673648904006	0.006947646342488	13.0673648904006	0.006947646342488	0.557009232984169	440.492	412.268	440.183503236	170	0	0.202798267026517	-0.492692397480789	0.492692397480789	0.202798267026517	0.5625	0.875	1.125	16.5363898583692	10.0522177581661	2.24012412377801	-2.12932245898032	2.40931746963134	-1.98244546198353	6.15236066856465	-0.111039200922052	1.94326642019642	932.445484537222	23.2503478976975	19.2360532107579	19.2360532107579	15.4849567655862	10.049567155731	10.049567155731	7.0856226069683	7.0856226069683	5.30288651081138	5.30288651081138	3.74982990966163	3.74982990966163	-3.61	15868477.615109	23.0615268147839	10.1319144107526	4.51408284473179	187.690501071904	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	60.3860547167602	11.1462090601385	42.6587852476652	33.2157149068721	17.9352851600327	0	0	0	12.841643245852	42.6587852476652	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	23.968546229246	35.411677333985	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	47.3387142455554	22.2731120435325	0	42.6587852476652	36.4175084875142	0	28.4211777228003	32.3671154639814	0	13.0673648904006	0	3.04601958567327	3.18760026616268	7.28786424854607	5.01704926723776	0	9.36031961133157	0.32	32	0	7	1	0	1	2	0	2	7	0	7	8	1	0	1	3	4.5681	122.391	4.78462684721658
CHEMBL270361	COc1cc(/C=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O	12.6591992630385	0.003781179138322	12.6591992630385	0.003781179138322	0.815179789204012	352.386	332.226	352.13107374	134	0	0.184551534168276	-0.504254343559508	0.504254343559508	0.184551534168276	0.807692307692308	1.23076923076923	1.61538461538462	16.4770255324054	10.059199586511	2.22807293855161	-2.04709056010603	2.33112113672667	-1.95624940424861	6.15168063491716	-0.111038064128478	1.85586448136383	835.112610651796	18.6814337969452	14.6521877782816	14.6521877782816	12.5115703506971	8.21395767511445	8.21395767511445	6.03084854951825	6.03084854951825	4.33633062295124	4.33633062295124	2.94841993352629	2.94841993352629	-3.21	893689.853881204	17.6078257671012	7.35263169691319	3.56510246688963	151.365019200682	19.6867806972815	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	12.1327341369232	60.3860547167602	11.1462090601385	14.2195950825551	24.4813178813533	17.9352851600327	0	0	0	12.841643245852	14.2195950825551	58.6713144543022	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	30.2158948186014	4.79453718407182	0	23.968546229246	47.5444114709082	0	12.1520402136678	0	75.99	0	15.0075919737532	0	17.2822686129328	24.3406669124198	22.2731120435325	14.2195950825551	36.3982024107697	12.1520402136678	0	9.4737259076001	10.2013841253189	0	12.6591992630385	19.3328746917978	3.03757196136796	0.876023043648405	9.96619322204376	4.95558573738137	0	2.97116795540323	0.190476190476191	26	2	5	1	0	1	2	0	2	5	2	5	4	1	0	1	3	3.9449	99.5126	4.8085489855351
CHEMBL1089910	COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCN(C)C)c(OC)c3)C2=O)ccc1OCCCN(C)C	13.1594380518579	0.079590383765029	13.1594380518579	0.079590383765029	0.249824086747313	522.686	480.35	522.309372444	206	0	0.184551534168303	-0.492847046309905	0.492847046309905	0.184551534168303	0.68421052631579	1.10526315789474	1.47368421052632	16.518464717956	10.0584246506456	2.2308235908533	-2.13057004267822	2.34150737546096	-2.15209450211067	6.15177353255609	-0.111039575812254	1.66450771875268	1049.58491223956	27.4929885848168	23.7113250463286	23.7113250463286	18.2992640509318	13.1736525533015	13.1736525533015	9.99945132446101	9.99945132446101	6.31859858448676	6.31859858448676	4.2926374894137	4.2926374894137	-3.29	242261112.426585	29.2686943718207	14.5959482362417	8.63698042587425	227.172730639677	28.7472712769011	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	12.1327341369232	101.418385893321	24.2357218719637	27.4333590115809	23.741988999272	17.9352851600327	0	9.79981946170096	0	25.683286491704	68.7135597541148	58.6713144543022	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	84.2966241621807	4.79453718407182	0	36.810189475098	47.5444114709082	0	12.1520402136678	0	60.47	0	4.79453718407182	0	5.78324494636494	49.0534545080135	48.2042681012097	0	14.2195950825551	76.7409305551462	9.79981946170096	18.9474518152002	22.891161107403	0	17.4208941896309	0	3.43573006654939	2.84319338169746	11.5968087060332	7.18792091541362	3.17098489087869	11.4533067423937	0.451612903225806	38	0	7	1	0	1	2	0	2	7	0	7	14	1	0	1	3	5.1947	153.515	5.82390874094432
CHEMBL2315380	COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCn4ccnc4C)c(OC)c3)C2=O)ccc1OCCCn1ccnc1C	13.2872838568466	0.063126993675265	13.2872838568466	0.063126993675265	0.121564094220957	596.728	556.408	596.29987038	230	0	0.184551534168303	-0.492847046293098	0.492847046293098	0.184551534168303	0.704545454545455	1.15909090909091	1.54545454545455	16.5184966438447	10.0584252071219	2.23140480171693	-2.1205422390411	2.342611357641	-2.05596951932939	6.15182183259125	-0.111040567829362	1.17414900625108	1528.4582756956	30.8903298103154	25.915153314087	25.915153314087	21.4442233410747	14.9786875879569	14.9786875879569	10.7285989715749	10.7285989715749	7.7532583314195	7.7532583314195	5.28095431505775	5.28095431505775	-4.79	10873015486.3069	30.6607225387165	14.593488604257	7.58332531340986	258.314927259717	28.0816511107829	11.6488089959999	28.7812922795006	0	0	0	4.79453718407182	9.96795704189442	0	0	12.1327341369232	87.0751723619935	49.023096158416	27.4333590115809	23.741988999272	17.9352851600327	0	19.1021563374771	0	52.6202737029104	27.4333590115809	95.1074977367543	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	52.318760295423	17.884049995897	13.8474743993812	48.4589984710979	72.3317857573605	0	12.1520402136678	0	89.63	0	4.79453718407182	0	5.78324494636494	49.0534545080135	59.8530770972095	0	26.6132822257812	74.7914041670448	19.1021563374771	18.9474518152002	27.3715116156864	0	21.7885136382043	0	3.36468679153604	4.70446931017749	11.5477802981263	14.5188324604294	6.78261596281799	3.25492325635529	0.342857142857143	44	0	9	1	0	1	2	2	4	9	0	9	14	1	0	1	5	6.48174000000001	170.335	6.69897000433602
CHEMBL1964663	COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O	13.1256364953389	-0.085249665859715	13.1256364953389	0.052530234315948	0.663233979317165	426.465	400.257	426.167853172	164	0	0.200275543066407	-0.5016992098638	0.5016992098638	0.200275543066407	0.67741935483871	1	1.29032258064516	16.4970119924417	9.8645588556958	2.21661291941857	-2.1746166941229	2.39714483100698	-2.11926511326403	6.1360070928514	-0.112372190710028	1.97090628484103	918.378719572476	22.543241116511	18.0210906020166	18.0210906020166	14.9089471606646	9.77203587983937	9.77203587983937	7.0698930121338	7.0698930121338	5.16159575946082	5.16159575946082	3.57456843732314	3.57456843732314	-3.61	7910268.51229883	22.0836899212188	9.46755766127904	4.60453777639715	180.686936002886	29.1605066048816	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	66.8068763396862	11.1462090601385	28.4391901651101	33.9550437889534	17.9352851600327	0	0	0	19.262464868778	28.4391901651101	46.538580317379	0	34.4970709997034	18.9474518152002	0	34.4970709997034	0	44.4354899011565	4.79453718407182	0	30.389367852172	35.411677333985	0	12.1520402136678	0	94.45	0	15.0075919737532	0	40.2803159460684	35.1147552893846	6.42082162292601	28.4391901651101	36.4175084875142	0	0	18.9474518152002	20.7914051868939	0	13.1256364953389	20.1944592986846	2.71125213430949	0.864034457141283	6.63423613063223	5.68602975140674	0	5.82627987892626	0.291666666666667	31	2	7	1	0	1	2	0	2	7	2	7	6	1	0	1	3	4.35220000000001	117.2336	5.3829996588791
CHEMBL387599	COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	13.2873648904006	0.017364313009155	13.2873648904006	0.017364313009155	0.522257738422405	454.519	424.279	454.1991533	176	0	0.202798267026494	-0.4926923974808	0.4926923974808	0.202798267026494	0.575757575757576	0.909090909090909	1.18181818181818	16.5363949209524	9.86451729712416	2.22041802211825	-2.18101442054845	2.40650352959714	-2.11994103415118	6.13606264763846	-0.112371984079398	1.98181128126524	948.533365884415	23.9574546788841	19.9431599919444	19.9431599919444	15.9849567655862	10.549567155731	10.549567155731	7.43917599756157	7.43917599756157	5.53143990140465	5.53143990140465	3.94978153054112	3.94978153054112	-3.61	22559193.6107336	24.0407349146547	10.8088419617817	5.07942090122212	194.055443186301	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	66.8068763396862	11.1462090601385	42.6587852476652	33.2157149068721	17.9352851600327	0	0	0	19.262464868778	42.6587852476652	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	30.389367852172	35.411677333985	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	47.3387142455554	28.6939336664585	0	42.6587852476652	36.4175084875142	0	28.4211777228003	32.5058808960802	0	13.2873648904006	0	3.07611217826586	3.21254882583346	7.32868057507668	6.03416189353509	0	9.38858407414148	0.346153846153846	33	0	7	1	0	1	2	0	2	7	0	7	8	1	0	1	3	4.95820000000001	127.008	4.92684448938682
CHEMBL17205	COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O	12.8791992630385	0.014197845804989	12.8791992630385	0.014197845804989	0.787658615646102	366.413	344.237	366.146723804	140	0	0.184528286223844	-0.504254343559508	0.504254343559508	0.184528286223844	0.814814814814815	1.25925925925926	1.66666666666667	16.4770279439908	9.8652882004986	2.20483046654578	-2.16745438039732	2.32257279242558	-2.11836295020594	6.13532510147878	-0.112370789425585	1.89298042935075	850.795535100764	19.3885405781318	15.3592945594682	15.3592945594682	13.0115703506971	8.71395767511445	8.71395767511445	6.38440194011153	6.38440194011153	4.56488401354452	4.56488401354452	3.14837155440577	3.14837155440577	-3.21	1265726.60379284	18.5772064777084	7.99464548278797	4.13801125545225	157.729961315079	19.6867806972815	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	12.1327341369232	66.8068763396862	11.1462090601385	14.2195950825551	24.4813178813533	17.9352851600327	0	0	0	19.262464868778	14.2195950825551	58.6713144543022	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	30.2158948186014	4.79453718407182	0	30.389367852172	47.5444114709082	0	12.1520402136678	0	75.99	0	15.0075919737532	0	17.2822686129328	24.3406669124198	28.6939336664585	14.2195950825551	36.3982024107697	12.1520402136678	0	9.4737259076001	10.2507668413683	0	12.8791992630385	19.4228746917978	3.06766455396055	0.895763269985854	10.0226345485744	5.97992887587134	0	2.98116795540323	0.227272727272727	27	2	5	1	0	1	2	0	2	5	2	5	4	1	0	1	3	4.335	104.1296	5.2298847052129
CHEMBL2036332	COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O	13.0456364953389	-0.177530234315948	13.0456364953389	0.116499665859715	0.676411859782245	428.437	404.245	428.147117728	164	0	0.200275543160266	-0.501699209863685	0.501699209863685	0.200275543160266	0.709677419354839	1.03225806451613	1.32258064516129	16.4984103839838	9.97192814088128	2.22310196049601	-2.18032775452187	2.38922612424087	-2.21480922736532	6.13903417054771	-0.114152751619969	1.97090628484103	920.027379054876	22.543241116511	17.7222321112939	17.7222321112939	14.9089471606646	9.349386149029	9.349386149029	6.70913890136727	6.70913890136727	4.78449561346874	4.78449561346874	3.21925153043551	3.21925153043551	-3.65	7910268.51229883	22.0446068857036	9.44125477935181	4.58877570051598	179.435539117996	33.8973695586817	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	47.5444114709082	11.1462090601385	41.652954094136	38.6919067427535	17.9352851600327	0	0	0	0	41.652954094136	46.538580317379	0	34.4970709997034	18.9474518152002	0	34.4970709997034	0	57.6492538301823	9.53140013787187	0	11.126902983394	35.411677333985	0	12.1520402136678	0	103.68	0	15.0075919737532	0	53.4940798750942	22.2731120435325	0	28.4391901651101	36.4175084875142	0	0	23.6843147690002	26.2685264705925	0	13.0456364953389	20.1450765826352	2.10680768986505	0.513269151018834	6.41201390841001	3.32897119341564	0.285517395229697	5.72751444682749	0.260869565217391	31	2	8	0	1	1	2	0	2	8	2	8	6	0	1	1	3	3.1985	114.2016	6.04095860767891
CHEMBL1439938	COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	13.2073648904006	-0.107635686990845	13.2073648904006	0.107635686990845	0.555067858337319	456.491	428.267	456.178417856	176	0	0.202798267120359	-0.492692397433877	0.492692397433877	0.202798267120359	0.606060606060606	0.939393939393939	1.21212121212121	16.5369570488791	9.97175315225602	2.22659097700966	-2.18564588657522	2.3995906454813	-2.21497263558454	6.13908880868753	-0.114152552343869	1.98181128126524	950.299878266119	23.9574546788841	19.6443015012218	19.6443015012218	15.9849567655862	10.1269174249206	10.1269174249206	7.07842188679504	7.07842188679504	5.15433975541257	5.15433975541257	3.59446462365348	3.59446462365348	-3.65	22559193.6107336	24.0015418603054	10.7815319998627	5.06339008327283	192.804046301411	33.1580406766003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	47.5444114709082	11.1462090601385	55.872549176691	37.9525778606722	17.9352851600327	0	0	0	0	55.872549176691	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	61.655794123056	9.53140013787187	0	11.126902983394	35.411677333985	0	12.1520402136678	0	81.68	0	4.79453718407182	0	18.9970088753908	45.643280059842	11.126902983394	14.2195950825551	64.8566986526243	0	0	33.1580406766003	38.0253478587912	0	13.2073648904006	0	2.47166773382142	2.86178351971101	7.10645835285446	3.51786008230453	0.393032253407434	9.24981864204272	0.32	33	0	8	0	1	1	2	0	2	8	0	8	8	0	1	1	3	3.8045	123.976	6.56863623584101
CHEMBL2036336	COc1cc(/C=C2\CSC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O	13.1123031620055	-0.090457999193049	13.1123031620055	0.073363567649282	0.647868369342642	444.505	420.313	444.124274108	164	0	0.200275543098883	-0.501699209863761	0.501699209863761	0.200275543098883	0.709677419354839	1.03225806451613	1.32258064516129	32.1664932568328	9.99683964286151	2.22084017671926	-2.17232633313553	2.39485671297739	-2.15678213880892	7.99420960199354	-0.111556875029634	1.97090628484103	924.375894600473	22.543241116511	17.7222321112939	18.5387286922217	14.9089471606646	9.349386149029	10.5040866874083	6.70913890136727	7.69473746102076	4.78449561346874	5.81475237186074	3.21925153043551	4.18999537284075	-3.26	7910268.51229883	22.4257684781217	9.69860902971006	4.74343451269069	184.445103913854	29.1605066048816	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	11.7618849493911	0	0	47.5444114709082	22.6519162736321	28.4391901651101	33.9550437889534	29.6971701094238	0	0	0	0	39.9448973786037	46.538580317379	0	34.4970709997034	18.9474518152002	0	34.4970709997034	11.7618849493911	55.9411971146501	4.79453718407182	0	11.126902983394	35.411677333985	0	12.1520402136678	0	94.45	0	15.0075919737532	0	40.2803159460684	33.7788192570261	0	28.4391901651101	48.1793934369053	0	0	18.9474518152002	20.7705718535605	1.61830451625094	13.1123031620055	20.1862288460097	2.61051139356875	1.92442430135057	6.5971990935952	3.53730452674897	0	5.80981897357647	0.260869565217391	31	2	7	0	1	1	2	0	2	8	2	8	6	0	1	1	3	3.9151	120.7076	5.94692155651658
CHEMBL2036337	COc1cc(/C=C2\CSC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	13.2740315570673	-0.003469020324179	13.2740315570673	0.003469020324179	0.519517107560374	472.559	444.335	472.155574236	176	0	0.202798267058972	-0.492692397464565	0.492692397464565	0.202798267058972	0.606060606060606	0.939393939393939	1.21212121212121	32.1664933945156	9.99659308345348	2.22441566758079	-2.17899612747942	2.40448658192	-2.15716742570476	7.99421105973972	-0.111556658710388	1.98181128126524	954.648393811715	23.9574546788841	19.6443015012218	20.4607980821495	15.9849567655862	10.1269174249206	11.2816179632999	7.07842188679504	8.06402044644853	5.15433975541257	6.18459651380457	3.59446462365348	4.56520846605873	-3.26	22559193.6107336	24.3837584199599	11.0486118794149	5.22060146519037	197.81361109727	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	11.7618849493911	0	0	47.5444114709082	22.6519162736321	42.6587852476652	33.2157149068721	29.6971701094238	0	0	0	0	54.1644924611588	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	11.7618849493911	59.9477374075237	4.79453718407182	0	11.126902983394	35.411677333985	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	57.1489872733355	11.126902983394	0	54.4206701970563	36.4175084875142	0	28.4211777228003	32.4768171100719	1.67669957797934	13.2740315570673	0	2.97537143752512	4.38045352822049	7.29164353803964	3.72619341563786	0	9.36545650212502	0.32	33	0	7	0	1	1	2	0	2	8	0	8	8	0	1	1	3	4.5211	130.482	6.55284196865778
CHEMBL2414397	COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)cc(OC)c1OC	12.593921058739	-0.674679009721172	12.593921058739	0.065909870235718	0.300738834839326	532.681	492.361	532.29372238	208	0	0.259168410785811	-0.4926923975477	0.4926923975477	0.259168410785811	1.05128205128205	1.71794871794872	2.30769230769231	16.5300489855717	9.47456839038466	2.58646608998955	-2.56849568299854	2.67356537124303	-2.49272572913611	5.98187355526108	-0.113900881269185	1.63270221088145	1295.0407276505	28.1121552172633	23.6733202438678	23.6733202438678	18.6040878135637	13.9401684575875	13.9401684575875	12.1705649003634	12.1705649003634	10.4357172133225	10.4357172133225	8.55184467718423	8.55184467718423	-3.24	488267808.281741	27.3315520487108	10.0581654189826	4.24357963546459	230.856626302381	25.050783733403	11.6423258428615	11.4990236665678	5.74951183328391	5.90717972935151	0	4.79453718407182	0	5.26189155473849	0	31.5726191431183	102.371845126519	0	27.4333590115809	24.1116534403127	11.9831998361854	5.26189155473849	0	34.3173665544399	64.8971921476116	21.3293926238326	46.0646238557312	0	23.317756812644	19.9442563385623	0	17.2485354998517	0	38.4470661357731	4.79453718407182	39.9148119448085	64.3566772515603	40.5011723640342	0	6.07602010683388	0	114.8	5.90717972935151	15.162956133651	0	28.4249579027725	29.0843475921745	61.6554119123176	5.57310453006927	21.3293926238326	12.1327341369232	32.0687359258413	19.9442563385623	16.6470215649902	0	12.593921058739	20.4579324177615	9.68288658505314	2.158423010244	5.94219200828538	10.4867552675547	4.6234086985666	4.74079272213886	0.5625	39	3	7	4	0	4	1	0	1	6	2	7	5	3	0	3	5	5.33488	149.0012	4.91257354296372
CHEMBL2414391	COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)cc(OC)c1OC	12.6581470647232	-0.686229463235911	12.6581470647232	0.046280809512075	0.194151384800387	574.718	532.382	574.304287064	224	0	0.302410545841559	-0.4926923975477	0.4926923975477	0.302410545841559	1	1.66666666666667	2.23809523809524	16.5437787492905	9.47441475418714	2.58854794911204	-2.56962740889578	2.67465369007766	-2.49531246345129	5.98195036061584	-0.148162289114185	1.58172375546746	1408.5620867245	30.3966122676395	25.5426032292956	25.5426032292956	19.9979346636811	14.8259201186997	14.8259201186997	12.7481826160216	12.7481826160216	10.7491454583594	10.7491454583594	8.87295181499341	8.87295181499341	-3.73	1829507070.52726	29.7517661692336	11.1640188918087	4.76870704318572	248.067344108529	24.6811192923624	17.7462922306098	11.4990236665678	5.74951183328391	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	31.5726191431183	95.9510235035926	13.3445588226166	21.3293926238326	28.5365261833438	17.9525051241372	5.26189155473849	0	34.3173665544399	71.8209293473022	21.3293926238326	46.0646238557312	0	23.317756812644	19.9442563385623	0	17.2485354998517	0	39.3098440288843	14.3259373219437	39.9148119448085	71.2804144512509	40.5011723640342	0	6.07602010683388	0	120.87	5.90717972935151	14.8509659228821	0	34.3942631907244	29.0843475921745	61.6554119123176	12.4968417297599	21.3293926238326	12.1327341369232	32.0687359258413	24.6811192923624	22.2861595687457	0	24.2949144102982	10.1553372331376	9.57961020962974	1.80564515728078	5.93261863751695	10.6203832941877	6.09773599941732	4.72759548978601	0.558823529411765	42	2	8	4	0	4	1	0	1	7	1	8	6	3	0	3	5	5.90568000000001	158.5484	4.93033190308841
CHEMBL3740755	COc1cc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc(OC)c1OC	13.0616695011338	-0.089810379398673	13.0616695011338	0.089810379398673	0.658181495368164	400.427	376.235	400.152203108	154	0	0.20311086310842	-0.492692397474724	0.492692397474724	0.20311086310842	0.689655172413793	1.20689655172414	1.68965517241379	16.5365892323368	10.0653233555803	2.31898609214395	-2.14595245989913	2.46435940737272	-2.0057017430049	6.16218306363209	0.103529459529685	2.09869516631481	950.60656487283	21.1290275541379	17.3742458911921	17.3742458911921	14.0186302703974	8.89486661735175	8.89486661735175	6.30558766015303	6.30558766015303	4.8642797605702	4.8642797605702	3.54008378557516	3.54008378557516	-3.35	3681926.45033934	20.3859495632895	8.34368911401291	3.43788801449534	169.285277760899	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	29.8385728039157	23.1208291363893	42.6587852476652	33.2157149068721	11.8592650531988	0	0	0	6.42082162292601	42.6587852476652	40.4625602105451	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	6.42082162292601	0	21.4848916591628	23.7722057354541	0	6.07602010683388	0	72.45	0	4.79453718407182	0	5.78324494636494	52.0544486443957	11.126902983394	14.2195950825551	46.638291370495	6.07602010683388	0	28.4211777228003	32.4788328425307	0	13.0616695011338	0	2.68376422482573	2.85838287729386	5.27885492777358	2.22178587175611	0	9.25004308801956	0.318181818181818	29	0	7	1	0	1	2	0	2	7	0	7	7	0	0	0	3	3.5606	108.2075	5.30189945437661
CHEMBL2403608	COc1cc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC	13.5814243800817	-3.41861646894333	13.5814243800817	0.134796985481024	0.423517541526154	510.539	487.355	510.114852296	186	0	0.344439724082498	-0.492692379795141	0.492692379795141	0.344439724082498	0.805555555555556	1.33333333333333	1.83333333333333	32.2277471482751	9.94090973300251	2.32138913576938	-2.13231551718655	2.42938408446396	-1.98506669975076	7.90305480529439	-0.130584446302499	1.93534765171208	1461.07188135248	26.0348049480737	19.994803757806	20.8113003387337	17.1547468686804	10.7089629659776	12.6003745040359	7.91021709113161	9.92595266587446	5.59203635613229	6.72050658335898	3.89903538548097	4.52950589816706	-4.11	102242051.752591	24.9970291669655	9.86557958470798	4.82707483154441	207.851670146081	18.9474518152002	11.5763857127021	21.3362768029853	5.74951183328391	0	5.96930528795185	0	17.6027492160756	0	0	24.2654682738464	59.1645769926945	11.8288737135807	31.7979806294196	36.5502010312758	33.0287875913418	0	0	0	4.89548347551778	27.585161807344	88.9304108724092	0	17.2485354998517	14.2105888614001	4.39041504767482	17.2485354998517	0	41.9722640796248	19.3686532742894	5.8172208410459	16.690354475091	71.31831903179	0	17.2222291669724	0	88.13	21.6237792654152	17.6027492160756	0	16.2277528772432	39.511994505012	6.2557691835114	57.7275950346023	30.3414883806803	0	0	18.9474518152002	59.3218972345114	0	13.1717192092476	0	2.25210066060783	0.384704748047744	14.9772926388186	2.75190348296251	0	1.05704869247094	0.148148148148148	36	0	7	0	1	1	3	0	3	7	0	9	7	0	0	0	4	4.7637	132.9328	4.59448289302362
CHEMBL2403610	COc1cc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O	13.4824483327265	-3.40628690717883	13.4824483327265	0.039632228942294	0.559005471487677	466.486	447.334	466.088637548	168	0	0.34443972401717	-0.504254343473627	0.504254343473627	0.34443972401717	0.939393939393939	1.54545454545455	2.15151515151515	32.2277468928275	9.9413118909942	2.31909220852091	-2.08634222125399	2.41061526250376	-1.98472722263833	7.90305213316241	-0.130584457840928	1.91458939344701	1402.25613768214	23.7503478976975	17.7028710415679	18.5193676224956	15.6680536612359	9.79115822566936	11.6825697637276	7.38283006240659	9.39856563714944	5.10875841220222	6.23722863942891	3.4983303974133	4.12880091009938	-3.91	24364439.0942911	22.2898817986302	8.55428440269246	4.51306256595775	189.68892921047	14.5802533024408	11.5763857127021	21.3362768029853	0	0	5.96930528795185	0	17.6027492160756	0	0	30.331835342308	59.1645769926945	11.8288737135807	17.5783855468646	32.1830025185164	33.0287875913418	0	0	0	4.89548347551778	13.3655667247889	94.9967779408708	0	11.4990236665678	4.73686295380005	4.39041504767482	11.4990236665678	0	32.8591963919104	19.3686532742894	5.8172208410459	16.690354475091	77.3846861002517	0	17.2222291669724	0	89.9	21.6237792654152	22.7092766109163	0	27.726776543811	22.2634590051603	6.2557691835114	49.5743670205088	30.3414883806803	0	0	9.4737259076001	47.901346254412	0	13.0057229574311	9.85258654589188	2.24602483045687	-0.644118856181254	16.1597725719713	2.71543152797407	0	-1.98676583195606	0.08	33	1	6	0	1	1	3	0	3	6	1	8	5	0	0	0	4	4.4521	121.4936	4.97102229479122
CHEMBL2403530	COc1cc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O	12.881003978752	-3.35985191330065	12.881003978752	0.004471698589456	0.585168941338737	448.496	428.336	448.09805936	162	0	0.344439696381501	-0.504254343473627	0.504254343473627	0.344439696381501	0.90625	1.5625	2.1875	32.2277467741041	9.94203370279375	2.3173421459686	-2.08571865022658	2.40941052275804	-1.98113737342745	7.90305143876902	-0.130582921697814	1.90782278951039	1351.3008939437	22.8801044096945	17.4022568377483	18.218753418676	15.2742068111186	9.69149238664178	11.5829039247	7.24196244136022	9.25769801610307	5.03832581008803	6.16679603731473	3.48659463695678	4.11706514964287	-3.84	17204072.6868728	21.3942607042042	8.35713950883463	4.15121063707841	185.523393807544	14.5802533024408	5.75916487165618	21.3362768029853	0	0	5.96930528795185	0	13.2123341684008	0	0	48.5309365476929	47.0318428557713	11.8288737135807	17.5783855468646	27.7925874708416	33.0287875913418	0	0	0	4.89548347551778	13.3655667247889	95.2459241682865	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	32.8591963919104	19.3686532742894	0	16.690354475091	83.4510531687133	0	17.2222291669724	0	89.9	15.8065584243694	18.3188615632415	0	16.3945071420856	33.5957284068857	6.2557691835114	25.3088987466624	30.3414883806803	30.331835342308	0	9.4737259076001	34.5139247946142	0	13.0635535008055	9.86081824093677	2.91248358371126	0.091894674961037	20.2348641055924	2.81748541247988	0	-1.91169097976769	0.08	32	1	6	0	1	1	3	0	3	6	1	7	5	0	0	0	4	4.313	121.5356	4.59397105503639
CHEMBL2403547	COc1cc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O	12.9745842256656	-3.38768113140765	12.9745842256656	0.021340385458143	0.516453545785094	482.941	463.789	482.059087008	168	0	0.344494590821121	-0.504254343473627	0.504254343473627	0.344494590821121	1	1.6969696969697	2.33333333333333	35.4956926691889	9.94084809312631	2.32852288115475	-2.09060991068768	2.42606701656772	-1.98921354942734	7.90305444360243	-0.130583613143885	1.94067345244262	1419.50613768214	23.7503478976975	17.7028710415679	19.2752965685141	15.6848904136415	9.79714128981307	12.0665173008806	7.35578331563139	9.77871901711484	5.11905660278503	6.57711505105177	3.52816655913625	4.38886156565485	-3.55	24679955.1759286	22.6370817020852	8.76666429817988	4.50758217593183	195.826660034425	14.5802533024408	5.75916487165618	21.3362768029853	0	0	5.96930528795185	0	13.2123341684008	0	0	47.9991423010022	47.5347584325359	22.414958519019	17.5783855468646	27.7925874708416	44.6297274815743	0	0	0	4.89548347551778	13.3655667247889	94.2021904135662	0	11.4990236665678	4.73686295380005	0	11.4990236665678	11.6009398902325	32.8591963919104	19.3686532742894	0	16.690354475091	77.3846861002517	5.02263331374133	17.2222291669724	0	89.9	15.8065584243694	18.3188615632415	0	27.726776543811	27.2860923189016	6.2557691835114	25.3088987466624	54.6069566545268	0	0	21.0746657978326	34.5629825438234	6.38730819151454	13.1321637545778	10.2537818138264	2.44556716899723	-0.076815575693658	17.8380021792503	2.76954690558033	0	-1.95142587076521	0.08	33	1	6	0	1	1	3	0	3	6	1	8	5	0	0	0	4	4.96640000000001	126.5456	4.59963472665006
CHEMBL585699	COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O	10.0612327388207	-0.066775804413722	10.0612327388207	0.066775804413722	0.462086731161411	445.48	418.264	445.207366964	172	0	0.249637291272228	-0.501699199311108	0.501699199311108	0.249637291272228	0.90625	1.40625	1.875	16.4936130525321	10.1698308760549	2.20300588677704	-2.29641939921286	2.36145140357644	-2.39648640068443	5.82388858581173	0.120788521881306	1.56478908787765	884.676134298057	22.3382880464376	18.1523933874164	18.1523933874164	15.6733663932456	10.3319990140592	10.3319990140592	7.10189223595315	7.10189223595315	5.07996184975159	5.07996184975159	3.36627260936014	3.36627260936014	-3.38	24892000.9249527	21.8370137076071	10.286519507707	5.0848093457611	185.333544920038	33.8537986717419	0	11.4990236665678	23.5945296762434	0	0	0	5.42579139711039	20.0533430885813	0	0	12.1327341369232	31.7424771153473	46.8617235201421	24.0539792100409	24.0596184224948	0	14.9519355628416	5.10140752573972	0	82.0517594230684	17.6961856286202	0	17.2485354998517	24.6993367664114	17.8450178429595	17.2485354998517	0	93.0992121014747	9.4737259076001	0	5.563451491697	17.2341416626629	0	0	0	126.69	0	5.10652739484071	0	17.2485354998517	76.0150228163585	0	14.2195950825551	18.3473347164585	0	35.2789539473927	18.9474518152002	21.2457676589068	0	17.8875074709508	14.3191223205794	3.55548434791986	1.99637827248057	3.29515976607968	1.5665517132779	5.35862471907704	2.94207039739459	0.5	32	2	12	0	2	2	1	1	2	12	2	12	7	0	2	2	4	0.713599999999999	118.3185	4.78861244706314
CHEMBL3360068	COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc(OC)c1O	10.0381932452455	-0.045229127647265	10.0381932452455	0.045229127647265	0.526719532049646	431.518	406.318	431.16272528	160	0	0.245224680979147	-0.501699199311108	0.501699199311108	0.245224680979147	1.2	1.93333333333333	2.63333333333333	32.1664926546374	10.1425432079966	2.22963719761888	-2.30812574421035	2.36400282475562	-2.37606027042033	7.98102904507173	0.122033823444609	1.57370442933702	908.648224824663	20.9240744840645	17.05085941523	17.8673559961577	14.6902031456512	9.73582986996214	10.8905304083414	6.84210826540016	7.9472799809227	4.99145506940576	5.97705362905925	3.45444908310168	4.43630876838825	-2.72	9123534.22969597	20.5486524189031	9.39527600382726	4.38768406043011	178.99868595035	24.2170259870913	5.81786277783503	11.4990236665678	11.6978511142704	0	0	0	10.4097699180576	21.847270996078	0	0	24.306409366596	29.9692694019659	39.3418875859647	19.3171162562409	29.742687587748	0	9.96795704189442	5.10140752573972	12.1736752296728	56.6014265581137	28.9535651151657	0	17.2485354998517	19.799427035561	11.7662020588215	17.2485354998517	11.7618849493911	67.5648104464233	16.9105381834729	0	16.8208309782425	17.2341416626629	0	0	0	101.33	0	5.10652739484071	0	5.74951183328391	36.2245783682771	42.5278324209282	19.7830465742521	18.3473347164585	11.7618849493911	20.4110871746478	19.1945673823474	15.8546503414376	1.91273839482253	11.703435602113	14.3245357591029	5.95380751313381	4.0096361322814	3.34748648444175	2.52992275773436	3.05809038926893	2.97236329233034	0.45	30	2	9	0	2	2	1	1	2	10	2	10	6	0	1	1	4	2.2713	117.3575	4.92445303860747
CHEMBL3218663	COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3ncccn23)cc(OC)c1OC	13.4007788629343	-0.342306150490604	13.4007788629343	0.270231953892667	0.316532470375227	433.439	413.279	433.14378434	162	0	0.234284432524634	-0.492689921221711	0.492689921221711	0.234284432524634	1.03125	1.71875	2.34375	19.1421467177014	10.0676679183407	2.16920756162041	-2.12630989945058	2.38063567770077	-2.00461884296868	6.07450665509657	0.104209244518188	1.76539744464287	1287.82611089976	22.6645614600706	17.7034513824504	17.7034513824504	15.5495751531579	9.66807346968294	9.66807346968294	6.75383701317807	6.75383701317807	4.90012089280494	4.90012089280494	3.35888087946576	3.35888087946576	-4.2	23980110.9818086	21.0481025468038	8.88828922193878	3.89835791708022	183.270790734417	14.2105888614001	5.8172208410459	17.2822686129328	11.5271655572031	0	0	9.19523179033362	14.3583720895692	0	0	0	54.616609692899	23.5205901266201	32.7172486135295	23.3955410931468	17.636918777118	0	14.3686516481562	0	0	21.3293926238326	78.0088770568827	0	28.5059149863972	14.2105888614001	4.39041504767482	17.2485354998517	0	41.4812892183538	0	5.8172208410459	16.0519166706173	60.9342767292913	0	23.1110533172985	0	74.95	0	9.18495223174664	0	11.6004657874108	45.5409481968618	0	39.5381468675897	53.2022371986299	0	9.96795704189442	14.2105888614001	31.1306745081359	0	21.7890688043616	0	2.292550772273	1.02440792491714	10.9355195165893	6.52116005276862	0	4.4732850876212	0.125	32	0	7	0	0	0	2	2	4	7	0	8	7	0	0	0	4	4.4573	117.8435	5.36151074304536
CHEMBL3220404	COc1cc(C(=O)/C=C/c2c(-c3cccs3)nc3ccccn23)cc(OC)c1OC	12.9438962112623	-0.18308909674981	12.9438962112623	0.18308909674981	0.311525414904647	420.49	400.33	420.11437812	152	0	0.202803223483081	-0.492689921221711	0.492689921221711	0.202803223483081	1.03333333333333	1.8	2.43333333333333	32.1334743456709	10.0815103536955	2.16766152502619	-2.12622285304837	2.3814349288991	-2.00393244153691	7.13072037816455	0.10421041789365	1.7528757347131	1200.47072249905	21.087211190881	16.7865216044051	17.6030181853328	14.6557283030406	9.19309501545234	10.0727478267072	6.36339041131079	7.31108460430966	4.66326622969463	5.53984965615342	3.24286209088943	3.96558342407736	-3.58	11499634.7016312	19.7241623668282	8.42413925005352	3.5505842059217	177.525970620955	14.2105888614001	11.3411052156162	17.2822686129328	5.74951183328391	0	0	9.19523179033362	4.98397852094721	0	11.3367858779347	12.1327341369232	47.8639383264417	11.7602950633101	31.9004678123824	19.005126045472	28.8432281519013	0	9.384673127209	0	0	21.3293926238326	71.3748754146896	0	27.8196106884015	14.2105888614001	0	17.2485354998517	11.3367858779347	36.4973106974065	0	0	16.0519166706173	60.1174959281442	0	22.2942725161514	0	62.06	0	4.79453718407182	0	5.78324494636494	22.8119869915487	21.9121804041659	27.4054127306665	29.5455401216918	46.3094362906488	0	19.1945673823474	17.9968746736841	1.60840512463008	18.7218160308073	2.00784017794847	2.937049163342	1.12954952318138	13.1017647248042	5.26175377924611	0	4.56828013568974	0.130434782608696	30	0	6	0	0	0	1	3	4	7	0	7	7	0	0	0	4	4.98470000000001	117.9675	5.58004425151024
CHEMBL3220405	COc1cc(C(=O)/C=C/c2c(C(F)(F)F)nc3ccccn23)cc(OC)c1OC	13.3732262333811	-4.66538245633168	13.3732262333811	0.124731416671352	0.451880794071545	406.36	389.224	406.114041684	152	0	0.435025718891212	-0.492689921221711	0.492689921221711	0.435025718891212	1.06896551724138	1.72413793103448	2.27586206896552	19.4132339983303	10.0823864918241	2.3672317601192	-2.12656875723579	2.38265101431865	-2.07784093959489	6.07183727584063	-0.140495954799218	2.04200557364395	1062.00521704782	21.1814337969452	15.7801159254001	15.7801159254001	13.7945735233743	8.36487351807726	8.36487351807726	5.88384806016004	5.88384806016004	4.1772074477692	4.1772074477692	2.85684289351566	2.85684289351566	-3.49	3103839.33488368	20.249574426589	7.86218217655697	3.88905143205471	163.690061467655	14.2105888614001	5.64717722076773	22.9761966077812	5.74951183328391	0	6.17629851744348	9.19523179033362	4.98397852094721	13.1712451430245	0	6.06636706846161	36.4175084875142	11.7602950633101	27.0233206186811	32.1763711884964	17.5064422739666	0	9.384673127209	0	6.17629851744348	21.3293926238326	59.5560065021489	0	17.2485354998517	14.2105888614001	13.1712451430245	17.2485354998517	0	36.4973106974065	6.17629851744348	0	21.7458446654657	42.604699020755	0	11.7231973276016	0	62.06	17.6534714586569	17.9657823270963	0	28.403580373881	5.74951183328391	12.1520402136678	50.1260320070923	12.1327341369232	0	4.98397852094721	14.2105888614001	56.9770642529702	0	16.254156688336	0	-1.02372855669663	0.28120032741696	7.45656940161682	-1.08017960301149	0	4.21825082270151	0.2	29	0	6	0	0	0	1	2	3	6	0	9	6	0	0	0	3	4.275	99.6565	5.42021640338319
CHEMBL4278393	COc1cc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC	13.252733869314	-0.250543867825162	13.252733869314	0.250543867825162	0.157880855454406	554.599	524.359	554.2053013	210	0	0.202803223483081	-0.49269099727403	0.49269099727403	0.202803223483081	0.707317073170732	1.26829268292683	1.82926829268293	16.5364886054419	10.0431963056852	2.19375392185671	-2.14393721898883	2.42860241926726	-2.00448663964979	6.12133564093911	0.10420723984176	1.65497431984254	1738.53505818997	29.0952828803888	23.6558045898329	23.6558045898329	19.951283260775	12.7003575725674	12.7003575725674	9.01448645437075	9.01448645437075	6.80904822516014	6.80904822516014	4.85820812078886	4.85820812078886	-5.18	2192096806.98521	27.3892792352124	11.511341364875	4.97583942947996	236.775398471527	33.4051562437475	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	4.98397852094721	0	0	18.1991012053848	48.5502426244374	27.4160521299398	59.5633419549784	33.2157149068721	33.6651149173609	0	9.96795704189442	0	0	42.6587852476652	71.9307032095338	0	45.7544504862489	28.4211777228003	0	34.4970709997034	0	58.4099872359246	0	0	16.0519166706173	60.6733237229884	0	39.1392494575415	0	101.13	0	4.79453718407182	0	5.78324494636494	51.4483784810973	27.3693013558591	27.4054127306665	39.5381468675897	42.4645694792313	4.98397852094721	33.4051562437475	32.8820884197757	0	21.6909719150552	1.98928887644974	4.19617064902179	2.45012767051381	16.9003636791992	3.16357927584614	0	9.22740951413841	0.1875	41	1	9	0	0	0	3	2	5	8	1	9	10	0	0	0	5	6.33080000000001	158.1542	4.70796556400526
CHEMBL4228917	COc1cc(C(=O)/C=C/c2ccc(OCCCC(=O)NCCCCN(CCCN)CCCCN)cc2)cc(OC)c1OC	12.7490109125555	-0.193828275986447	12.7490109125555	0.045172080779585	0.098221523882013	598.785	548.385	598.37303532	238	0	0.219625000903786	-0.49358554514973	0.49358554514973	0.219625000903786	0.813953488372093	1.44186046511628	2.04651162790698	16.530381306801	10.0743752615683	2.15459614471985	-2.21562151953621	2.37945417087824	-2.29868116198004	6.07151936115596	-0.120831464235849	1.67498258413676	1097.87115456856	31.2880355147434	26.0697009667911	26.0697009667911	20.9469519631254	15.0972028834909	15.0972028834909	10.1693608964647	10.1693608964647	6.90362701108988	6.90362701108988	4.49605072902781	4.49605072902781	-3.6	2285691921.75288	35.5955690618567	21.145275888133	13.495756984159	256.229381061657	40.6314851043814	5.74951183328391	17.2822686129328	11.6566915626354	0	0	9.58907436814364	0	0	0	18.2087542437571	107.153651639496	18.5290295205356	27.9362745883455	28.5365261833438	17.7664447825503	0	10.2166983348568	11.4673349543244	44.9457513604821	67.204813023821	53.6011255009975	0	22.9980473331356	35.7315753735309	0	22.9980473331356	0	83.7951474303879	4.79453718407182	0	60.8671915279479	42.4742225176035	0	6.07602010683388	0	138.37	0	9.58907436814364	0	11.6904246757164	61.0995368470227	63.8465852299773	27.4054127306665	18.2087542437571	24.2654682738464	10.2166983348568	30.4147867695246	21.7616306389438	0	27.3821205983267	3.00646940295843	12.5486771136036	1.83296933875091	10.6741372209978	9.43539590386202	5.65930684272272	4.53262627316735	0.515151515151515	43	5	10	0	0	0	2	0	2	9	3	10	23	0	0	0	2	4.0536	171.277	4.25649023527157
CHEMBL4225814	COc1cc(C(=O)/C=C/c2ccc(OCCCC(=O)NCCCCNCCCN)cc2)cc(OC)c1OC	12.6944352705532	-0.192561276553945	12.6944352705532	0.043465845880258	0.143971029281355	527.662	486.334	527.299536032	208	0	0.219625000899473	-0.49358554514973	0.49358554514973	0.219625000899473	0.868421052631579	1.52631578947368	2.15789473684211	16.5303606769132	10.0743753718441	2.15337613403544	-2.12621860788886	2.37924805531643	-2.25509241170096	6.07149423892315	-0.120826320878143	1.70707231099725	998.468668191058	27.5893649019941	22.7167099773553	22.7167099773553	18.5151003105472	12.9473780761631	12.9473780761631	8.58193819418348	8.58193819418348	5.73358469996873	5.73358469996873	3.63265075380395	3.63265075380395	-3.56	216634455.121284	30.6625489047078	17.818857687749	10.8195621817169	225.219750420463	35.314696500375	5.74951183328391	17.2822686129328	11.6566915626354	0	0	9.58907436814364	0	0	0	18.2087542437571	81.2224955818191	18.5290295205356	27.9362745883455	28.5365261833438	17.7664447825503	0	10.6335772080127	5.73366747716219	32.1041081146301	54.1153002119958	53.6011255009975	0	22.9980473331356	35.314696500375	0	22.9980473331356	0	65.8057248877123	4.79453718407182	0	48.0255482820959	42.4742225176035	0	6.07602010683388	0	121.14	0	9.58907436814364	0	11.6904246757164	61.0995368470227	37.9154291723002	27.4054127306665	18.2087542437571	24.2654682738464	10.6335772080127	24.6811192923624	21.6744362283201	0	24.6491275803915	6.27156619909378	6.73271830726606	1.83715834739521	10.6506736074793	7.25349850212183	3.73585695501464	4.52829760625094	0.448275862068966	38	4	9	0	0	0	2	0	2	8	3	9	19	0	0	0	2	3.6023	149.4183	4.1007268126824
CHEMBL4226932	COc1cc(C(=O)/C=C/c2ccc(OCCCC(=O)NCCCNCCCCNCCN)cc2)cc(OC)c1OC	12.7197409535886	-0.192964812479704	12.7197409535886	0.038731764379194	0.095686729092652	570.731	524.363	570.341735192	226	0	0.219625761201573	-0.49358554514973	0.49358554514973	0.219625761201573	0.804878048780488	1.4390243902439	2.04878048780488	16.5303738949174	10.0743757303502	2.1535921962729	-2.12622060307093	2.3793003423551	-2.27753911040416	6.07150918254047	-0.120816962424241	1.62052935823243	1049.77292030334	29.7106852455538	24.6309235397284	24.6309235397284	20.0151003105472	14.1544848573496	14.1544848573496	9.33193819418348	9.33193819418348	6.20412820792412	6.20412820792412	3.97103910145227	3.97103910145227	-3.6	934338928.439312	33.6056206597222	20.3025797147893	13.0735786521628	243.499496832864	40.6314851043814	5.74951183328391	17.2822686129328	11.6566915626354	0	0	9.58907436814364	0	0	0	18.2087542437571	81.2224955818191	31.6185423323607	27.9362745883455	28.5365261833438	17.7664447825503	0	15.950365812019	5.73366747716219	32.1041081146301	67.204813023821	53.6011255009975	0	22.9980473331356	40.6314851043814	0	22.9980473331356	0	78.8952376995374	4.79453718407182	0	48.0255482820959	42.4742225176035	0	6.07602010683388	0	133.17	0	9.58907436814364	0	11.6904246757164	61.0995368470227	51.0049419841253	27.4054127306665	18.2087542437571	24.2654682738464	15.950365812019	24.6811192923624	21.7122474083757	0	24.7540057033495	9.6362216824744	6.71783800044385	1.83020498518782	10.6609454621124	7.44547249879239	5.54548820900266	4.53090938359459	0.483870967741936	41	5	10	0	0	0	2	0	2	9	4	10	22	0	0	0	2	3.1919	162.288	4.46852108295775
CHEMBL3633335	COc1cc(C(=O)C2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3NC2c2ccco2)cc(OC)c1OC	14.0065899167325	-0.668104858972464	14.0065899167325	0.192834248483599	0.27494767654297	568.608	540.384	568.162784856	210	0	0.210591926558007	-0.49269013402083	0.49269013402083	0.210591926558007	0.85	1.425	1.925	32.1666862928726	10.0037305965287	2.40143534592873	-2.31227905616595	2.44879779785081	-2.38466374936814	8.00175773493984	0.097628335184944	1.57648708105404	1470.96120524085	28.3881760992022	22.7120278233813	23.528524404309	19.4681200131806	12.0401471745493	12.9197999858041	8.49451367753259	9.60323209696963	6.41696146146083	7.63217941179087	4.52176603809209	5.6556236090998	-4.52	1594850942.40634	27.0622459963312	11.3011705195551	4.61530006153082	233.988446022007	38.264120056964	17.0520262780046	34.6056967775005	16.6554601483885	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	11.7618849493911	36.3982024107697	11.126902983394	48.9219482433043	37.6328658439255	17.5451298957561	0	14.8734660574975	0	16.4482153409508	48.0845766447756	53.9850643169802	0	45.8849269894004	33.8469691199107	0	34.4970709997034	11.7618849493911	68.5654342815098	0	0	22.1600769237912	52.2349528252828	0	11.3878559896969	0	128.33	11.2917788591301	4.79453718407182	0	5.78324494636494	62.3650623817925	0	40.2010751145013	55.4906958613976	6.06636706846161	15.6231550137125	32.8383286598536	40.2966843073886	1.26344873288822	14.0065899167325	8.60082060686227	4.42571311284643	3.39684145070852	9.81653437756415	1.55996346383161	0	9.13340403117771	0.296296296296296	40	1	12	0	1	1	2	2	4	13	1	13	10	0	0	0	5	4.2317	145.9972	4.28257916327762
CHEMBL4065262	COc1cc(C(=O)C[n+]2ccc3c([nH]c4ccccc43)c2C)cc(OC)c1OC.[Br-]	13.0274944885362	-0.048320210800369	13.0274944885362	0	0.334499525190097	471.351	448.167	470.084119316	156	0	0.227308473358882	-1	1	0.227308473358882	0.966666666666667	1.63333333333333	2.26666666666667	79.9040004446085	10.0854809201219	2.21739209265415	-2.12931349384982	2.37909293469402	-2.99600605366778	6.06969027095941	-0.687393929064981	2.55999687140394E-06	1207.80917404364	20.543241116511	17.2840801650682	18.8700767041829	14.0664119055635	9.29688757192359	9.29688757192359	6.82549976731091	6.82549976731091	5.260666757141	5.260666757141	3.70139928479264	3.70139928479264	-3.06	5512601.24853625	21.6441473219381	8.75061929547604	3.6082054996315	184.695118864979	36.1760182344736	5.51670071761626	17.6958672381809	23.7714411804099	0	0	4.79453718407182	0	4.56709964779136	0	18.1991012053848	18.1991012053848	34.8427049063951	21.3293926238326	40.5536765453896	27.5890948105271	0	4.98397852094721	0	13.4684936056032	21.3293926238326	59.9187925373898	0	17.2485354998517	35.7591393613178	0	17.2485354998517	0	32.0966160911447	6.54475640591258	6.92373719969062	16.0519166706173	48.6614130508444	0	21.8058498641621	0	64.43	0	4.79453718407182	0	29.3094522044038	22.8119869915487	22.1135536445458	26.7156168382974	12.1327341369232	35.8867816244799	17.1167126578704	14.2105888614001	18.0159798652002	0	16.4900693919543	2.32248943599454	3.61882510986719	1.34136672539083	13.5971917934035	1.95221655328798	2.21821173994289	4.61031605162519	0.217391304347826	30	1	6	0	0	0	2	2	4	4	1	7	6	0	0	0	4	0.82972	111.1652	4.40340290437354
CHEMBL4090327	COc1cc(C(=O)C[n+]2ccc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2)cc(OC)c1OC.[Br-]	13.274033151576	-0.070402389350802	13.274033151576	0	0.208985244672202	581.894	555.686	580.076447092	190	0	0.227297133785488	-1	1	0.227297133785488	0.864864864864865	1.51351351351351	2.16216216216216	79.9040005589301	10.0910688209875	2.2082901018834	-2.12835756477482	2.37994917615485	-2.99600736289176	6.30102621384061	-0.681510448793207	3.19999424947739E-06	1556.01101432326	25.233475560823	20.7031163607121	23.0450418458452	17.5159016483467	11.4974989921762	11.8754634651854	8.4830379881098	8.91947376858179	6.33937999439165	6.59135630973113	4.57494699406764	4.70093515173738	-3.55	202072822.55053	26.5112655026616	11.2346767609325	5.14794994612551	230.26545078452	35.7591393613178	5.51670071761626	23.892710809794	18.0775131855614	0	0	4.79453718407182	0	4.56709964779136	0	41.9327752325406	35.895286834005	39.4863574263584	21.3293926238326	40.5536765453896	39.1900347007596	0	4.56709964779136	0	13.0895128118252	21.3293926238326	95.2732611934392	0	17.2485354998517	35.7591393613178	0	17.2485354998517	11.6009398902325	31.6797372179889	13.0895128118252	0	15.9214401674658	79.1237248963039	5.02263331374133	21.8058498641621	0	53.57	0	4.79453718407182	0	29.3094522044038	34.3793767112026	21.9830771413943	26.7156168382974	12.1327341369232	53.3589892017872	22.7662008531762	25.8115287516327	20.3904459666809	6.09360830506823	13.274033151576	3.01827311855466	3.81227412946822	1.28128714164536	21.6449228665551	3.97066534307666	0.850264964701466	4.6086694571179	0.172413793103448	37	0	6	0	0	0	3	2	5	5	0	8	8	0	0	0	5	2.6964	140.6215	4.43770713554353
CHEMBL3978563	COc1cc(C(=O)O[C@@H](c2ccc3c(c2)OCO3)[C@H](C)C(C)=O)ccc1O	12.6420060941043	-0.801575963718821	12.6420060941043	0.084745399001351	0.778351765043756	372.373	352.213	372.12090298	142	0	0.338401480884642	-0.504254296056097	0.504254296056097	0.338401480884642	1.11111111111111	1.85185185185185	2.55555555555556	16.6969490935484	9.93471589975795	2.29029444871606	-2.23034397218488	2.37463340700667	-2.22518932914845	5.90531283409902	-0.123361533249503	1.89815894468835	874.62910295326	19.5516772849483	15.2226122729867	15.2226122729867	12.9010859031649	8.38375410432833	8.38375410432833	6.22456144766155	6.22456144766155	4.46994673432309	4.46994673432309	2.75001033954937	2.75001033954937	-3.22	1431176.38128146	18.5675013316112	7.57086606838342	3.81469142503375	155.973661957516	24.0539792100409	11.8872113341132	22.9980473331356	6.79294230609983	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	12.9901042681522	42.8190240336957	0	18.5911550791359	33.6430535781845	11.7525502343168	0	0	5.91790604616139	19.9514407871295	13.9027398473774	47.5251053941637	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	30.7618174765348	9.53140013787187	5.91790604616139	35.8728809545954	36.3982024107697	0	0	0	91.29	17.9911777218615	14.6956017629844	0	29.6386624107296	17.0624751582648	0	32.232635946353	25.1228384050755	0	0	18.9474518152002	21.3350791048914	0	24.5970525008034	9.67972405286466	0.826100665574872	-0.105090327057769	9.31538923167982	-0.801575963718821	3.26700165893972	1.38631907602271	0.3	27	1	7	0	1	1	2	0	2	7	1	7	6	0	0	0	3	3.2527	95.2253	5.71964930695399
CHEMBL1940434	COc1cc(C(=O)c2c(-c3cccs3)[nH]c3ccccc23)cc(OC)c1OC	13.6060539493575	-0.111015684051398	13.6060539493575	0.111015684051398	0.460160059385729	393.464	374.312	393.103479088	142	0	0.202803230122109	-0.492689917903482	0.492689917903482	0.202803230122109	0.928571428571429	1.64285714285714	2.25	32.1334742086486	9.98491527577184	2.23892741389594	-2.13621432286507	2.40277040989202	-2.04682283234292	7.13113977119384	0.10353388110495	1.93902817458429	1119.77578072062	19.6729976285079	15.737393875026	16.5538904559537	13.6725650554462	8.66846046677712	9.54811327803201	6.1410244044143	7.08871859741318	4.62762529019967	5.5149836963569	3.33993300270794	4.07175572423281	-3.25	4394149.18911366	18.1291088385683	7.40237683014039	2.9161332114007	166.038706000937	19.1945673823474	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	11.3367858779347	24.2654682738464	29.6455310443124	16.4663764237781	37.4639193040794	19.005126045472	28.0229557563807	0	4.98397852094721	0	0	21.3293926238326	65.0379023015528	0	27.8196106884015	14.2105888614001	0	17.2485354998517	11.3367858779347	32.0966160911447	0	0	15.9214401674658	53.9109993181588	0	21.4740001206308	0	60.55	0	4.79453718407182	0	5.78324494636494	28.3754384832457	21.4740001206308	21.3293926238326	23.469520014858	41.7782651812356	4.98397852094721	14.2105888614001	16.1985462176912	1.58654749714905	18.0119232646762	2.87388430120798	2.83428290606366	1.24026830330898	15.1443590009211	0	0	4.6101885089818	0.136363636363636	28	1	5	0	0	0	2	2	4	5	1	6	6	0	0	0	4	5.1532	111.1422	7
CHEMBL4093810	COc1cc(C(=O)c2c(C#Cc3ccc(C)cc3)sc3c2CCCC3)cc(OC)c1OC	13.7790860769622	-0.058463718820862	13.7790860769622	0.058463718820862	0.378466573313044	446.568	420.36	446.155180312	164	0	0.202803230102554	-0.492689917913258	0.492689917913258	0.202803230102554	0.90625	1.5625	2.1875	32.1335613940934	9.90544424254226	2.26869385677124	-2.14994214901075	2.40519206191509	-2.09261072967975	7.1276916631827	0.103239669285243	1.81826410254007	1183.92896237467	22.6645614600706	18.8337701922033	19.650266773131	15.5495751531579	10.6326642673949	11.4491608483226	7.77418733086038	8.87935904638292	5.69721809690552	6.90445188504402	4.01648819614406	5.25663310932269	-3.23	23846039.1362285	21.9814932546041	9.4997198343648	4.23769225026339	192.695870087294	14.2105888614001	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	11.3367858779347	23.6166199474759	68.3563777757938	16.0040501770953	31.7699913092309	19.005126045472	17.1200308242997	0	0	0	32.6070236913947	21.3293926238326	73.9697542566572	0	29.089404137563	14.2105888614001	0	17.2485354998517	11.3367858779347	27.1126375701975	12.841643245852	18.7646058374019	55.2077322758114	36.3982024107697	0	0	0	44.76	0	4.79453718407182	0	5.78324494636494	22.8119869915487	47.2507881604963	10.4405986853983	44.7989126386906	24.2654682738464	18.7646058374019	14.2105888614001	16.3366229236871	1.65327417695473	15.8869328530183	0	4.5040866313441	7.88438772552131	11.5470865652279	4.1443890771159	2.05426894745805	4.65561776633927	0.296296296296296	32	0	4	1	0	1	2	1	3	5	0	5	5	0	0	0	4	5.59192	127.6505	4.42643222696078
CHEMBL4082063	COc1cc(C(=O)c2c(C#Cc3ccccc3)sc(C)c2C)cc(OC)c1OC	13.4355188649534	-0.121791908121273	13.4355188649534	0.121791908121273	0.440766070581523	406.503	384.327	406.123880184	148	0	0.202803230102531	-0.492689917913269	0.492689917913269	0.202803230102531	0.896551724137931	1.51724137931034	2.06896551724138	32.1335607343205	9.98365531559728	2.23050400997413	-2.13535799205329	2.39310003925905	-2.0588200327231	7.1267094625442	0.103286120734446	2.09973949824208	1076.13983515298	20.9658908473214	17.0826933366467	17.8991899175744	13.9939322604921	9.01487388368539	9.83137046461312	6.34653704171844	7.57128191311004	4.63344639090807	5.75612918968369	2.995363780471	4.00662013698935	-3.23	3852981.09313692	20.5028706701182	8.84857197998372	4.12905605546024	174.606874897633	14.2105888614001	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	11.3367858779347	24.1195355242405	49.5968284837803	16.0040501770953	31.7699913092309	19.005126045472	17.1200308242997	0	0	0	13.8474743993812	21.3293926238326	74.4726698334219	0	29.089404137563	14.2105888614001	0	17.2485354998517	11.3367858779347	27.1126375701975	0	25.6883430370925	36.8026375382624	42.4645694792313	0	0	0	44.76	0	4.79453718407182	0	5.78324494636494	28.3754384832457	20.8811973707966	32.6661785017673	12.1327341369232	44.1793097416893	11.8408686377113	14.2105888614001	16.1439495209361	1.5291512345679	15.2556652861762	0	2.91839782613637	7.54620140819542	13.0644205158377	0	3.94882611069119	4.59338809745917	0.208333333333333	29	0	4	0	0	0	2	1	3	5	0	5	5	0	0	0	3	5.02154	115.7455	5.18775530319963
CHEMBL4074850	COc1cc(C(=O)c2c(C#Cc3ccccc3)sc3c2CCCC3)cc(OC)c1OC	13.7344304295792	-0.059245611824977	13.7344304295792	0.059245611824977	0.406280113219275	432.541	408.349	432.139530248	158	0	0.202803230102554	-0.492689917913258	0.492689917913258	0.202803230102554	0.903225806451613	1.58064516129032	2.2258064516129	32.1335613284224	9.90548868097345	2.26854715178531	-2.1499313878166	2.40505352859739	-2.09259818195966	7.1276895092979	0.103239901922205	1.83019672847443	1140.348138036	21.7943179720676	17.9111204613929	18.7276170423206	15.1557283030406	10.2219806648719	11.0384772457997	7.27418733086038	8.37935904638292	5.41944031912774	6.62667410726624	3.90107984785574	5.14122476103437	-3.23	16790365.3873667	21.0192700357174	9.27949014906414	4.16865665937298	186.330927972897	14.2105888614001	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	11.3367858779347	24.1195355242405	61.4326405761031	16.0040501770953	31.7699913092309	19.005126045472	17.1200308242997	0	0	0	25.683286491704	21.3293926238326	74.4726698334219	0	29.089404137563	14.2105888614001	0	17.2485354998517	11.3367858779347	27.1126375701975	12.841643245852	11.8408686377113	49.6442807841144	42.4645694792313	0	0	0	44.76	0	4.79453718407182	0	5.78324494636494	22.8119869915487	47.2507881604963	4.8771471937013	44.7989126386906	30.331835342308	11.8408686377113	14.2105888614001	16.3090046811238	1.65012345679012	15.8399009248761	0	3.29931383142738	7.83596370663332	13.2675367990054	4.14742167583032	0	4.65073492431357	0.269230769230769	31	0	4	1	0	1	2	1	3	5	0	5	5	0	0	0	4	5.2835	122.9135	4.80966830182971
CHEMBL2163631	COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC	12.9865064405392	-0.248523767531703	12.9865064405392	0.248523767531703	0.498832593610833	377.4	358.248	377.137556088	142	0	0.212709116783625	-0.492689909341349	0.492689909341349	0.212709116783625	0.928571428571429	1.64285714285714	2.32142857142857	16.5300127213816	10.073586552853	2.20239330105165	-2.12800427852834	2.38366914305379	-2.04234733322752	6.08507687140591	0.102923000423934	1.72125178141793	1134.38972295012	19.6729976285079	15.6990089108724	15.6990089108724	13.6557283030405	8.6252063937674	8.6252063937674	6.12539899567631	6.12539899567631	4.58178150335799	4.58178150335799	3.20351832149275	3.20351832149275	-3.74	4349238.15467024	17.6627578240352	7.11070217949943	2.86502480303539	160.827151132486	24.1785459032946	11.5183324928484	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	0	18.1991012053848	18.1991012053848	34.4235150587012	21.3293926238326	19.005126045472	16.686169878446	0	14.9519355628416	0	0	21.3293926238326	60.0492690405413	0	28.6363914895486	14.2105888614001	0	17.2485354998517	0	42.0645731330392	0	0	16.0519166706173	48.7918895539958	0	22.290780921778	0	89.23	0	4.79453718407182	0	5.78324494636494	34.3303194843971	16.4663764237781	21.3293926238326	18.3295777085363	30.4623118454595	14.9519355628416	14.2105888614001	15.9623946087968	0	23.7805887682058	1.03114345370839	2.60368189054243	1.63247314258043	11.1491434024288	3.47204195007	0	4.53519945033404	0.142857142857143	28	2	7	0	0	0	2	2	4	5	2	7	6	0	0	0	4	3.8148	105.4109	8.43179827593301
CHEMBL2163632	COc1cc(C(=O)c2c[nH]c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)cc(OC)c1OC	13.4082385676072	-3.85887812173091	13.4082385676072	0.145389442941752	0.301117034278759	517.563	494.379	517.130756456	188	0	0.267673089026718	-0.492689909341349	0.492689909341349	0.267673089026718	0.891891891891892	1.54054054054054	2.18918918918919	32.2333261340214	10.0735864760441	2.24064702982203	-2.12800971136752	2.38655024109883	-2.11067395346733	7.8972948677049	0.102919295329511	1.5818446441021	1696.72424343521	26.1561252916334	20.2577187237121	21.0742153046398	17.8829084864912	11.199052213593	12.6391155423937	8.05130324494959	9.86623314190988	5.97055981056631	7.65844977119652	4.1795862260642	5.57012127729379	-4.57	353639354.169013	24.1388940325958	9.47236727086926	4.1054052715062	212.854992717561	19.1945673823474	11.5183324928484	11.4990236665678	11.5327567796488	10.0232911534076	0	4.79453718407182	17.3741814135133	0	0	36.3982024107697	30.331835342308	28.9068143410849	31.7415768169666	27.4229230298009	26.7094610318536	0	13.9403629501315	0	4.89548347551778	21.3293926238326	90.3811043828494	0	28.6363914895486	14.2105888614001	0	17.2485354998517	0	49.470797504658	10.0232911534076	0	16.0519166706173	84.0192083718217	0	22.290780921778	0	112.51	10.0232911534076	13.2123341684008	0	16.3726564167312	45.1027679133267	0	37.6954856752959	54.5973036161545	12.1327341369232	9.96795704189442	14.2105888614001	44.0858663287941	0	20.9954971537242	0.669575048568555	1.47496208469055	1.04018507933603	18.4227429274644	2.99820171953334	0	0.562969657888821	0.111111111111111	37	1	9	0	0	0	3	2	5	8	1	10	8	0	0	0	5	4.5252	138.076	7.51832334221423
CHEMBL2163634	COc1cc(C(=O)c2c[nH]c(-c3coc4ccccc34)n2)cc(OC)c1OC	12.9708814405392	-0.268931930797009	12.9708814405392	0.268931930797009	0.508899551060998	378.384	360.24	378.121571676	142	0	0.212709127068758	-0.492689909341349	0.492689909341349	0.212709127068758	1.03571428571429	1.75	2.42857142857143	16.53007826593	10.0735878397062	2.20492054870467	-2.12797816844207	2.38425059200309	-2.04233036281524	6.08466121178602	0.102922312416788	1.72125178141793	1133.53496997785	19.6729976285079	15.6072572013363	15.6072572013363	13.6557283030405	8.52635766480004	8.52635766480004	6.02300175699333	6.02300175699333	4.47351254373814	4.47351254373814	3.09726849942689	3.09726849942689	-3.74	4349238.15467024	17.6627578240352	7.11070217949943	2.86502480303539	160.412319975549	23.6117183194007	23.3645156301297	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	0	18.1991012053848	18.1991012053848	17.1465192777749	26.8928441155296	23.4222769825253	16.752489302472	0	9.96795704189442	0	0	21.3293926238326	60.1155884645673	0	28.6363914895486	14.2105888614001	0	17.2485354998517	0	37.080594612092	0	0	16.0519166706173	53.2753599150751	0	22.357100345804	0	86.58	0	4.79453718407182	0	11.4771729412134	28.6363914895486	16.532695847804	21.3293926238326	24.5927407041753	24.2654682738464	9.96795704189442	18.6277397984535	21.4909421632191	0	20.4772251354245	0.920032342597278	2.19916800165354	1.52130051650521	10.848340933293	3.19426417229222	0	4.51539340168184	0.142857142857143	28	1	7	0	0	0	2	2	4	6	1	7	6	0	0	0	4	4.0797	103.3262	7.42305599874025
CHEMBL2163635	COc1cc(C(=O)c2c[nH]c(-c3csc4ccccc34)n2)cc(OC)c1OC	12.9969231072058	-0.234918325354833	12.9969231072058	0.234918325354833	0.485874202488635	394.452	376.308	394.098728056	142	0	0.212709112111632	-0.492689909341349	0.492689909341349	0.212709112111632	1.03571428571429	1.75	2.42857142857143	32.1334462083165	10.0735892800356	2.20269074106185	-2.1280111742728	2.38589766142115	-2.04232189920793	7.17315901828962	0.102923262260581	1.72125178141793	1137.14461045229	19.6729976285079	15.6072572013363	16.423753782264	13.6557283030405	8.52635766480004	9.40601047605493	6.02300175699333	6.93423268341181	4.47351254373814	5.4369957943188	3.09726849942689	4.04278348633609	-3.32	4349238.15467024	18.0624384376357	7.36047615318349	2.99298111824278	165.258353981883	19.1945673823474	11.5183324928484	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	18.1991012053848	18.1991012053848	32.7899534564069	21.3293926238326	19.005126045472	27.2061749552336	0	9.96795704189442	0	0	21.3293926238326	59.2324882393941	0	28.6363914895486	14.2105888614001	0	17.2485354998517	11.3367858779347	37.080594612092	0	0	16.0519166706173	47.9751087528486	0	21.4740001206308	0	73.44	0	4.79453718407182	0	5.78324494636494	34.3303194843971	10.9496757061618	26.0293125403017	29.666363586471	23.5791639758507	16.034324110356	14.2105888614001	17.1506395044591	1.64488377164444	20.6366001354245	3.14410022804143	1.7007618341822	1.70658822663058	11.3496783818527	1.61834443499622	0	4.54840348276884	0.142857142857143	28	1	6	0	0	0	2	2	4	6	1	7	6	0	0	0	4	4.5482	108.9372	7.34402987504801
CHEMBL2386779	COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1F	13.8466150640952	-0.624266641714333	13.8466150640952	0.058711419753087	0.71525323266456	350.342	331.19	350.116566548	134	0	0.202803230167274	-0.49587203673858	0.49587203673858	0.202803230167274	0.72	1.24	1.68	19.1422618194045	10.0055698378059	2.22085086292623	-2.14781148688245	2.39264140757362	-2.06921618065961	6.11213467416703	0.102988420767863	2.61305523159644	762.371137326243	18.5601134533856	14.6368552925509	14.6368552925509	11.9974622203422	7.26436963697402	7.26436963697402	4.93017693278167	4.93017693278167	3.64546552181216	3.64546552181216	2.40557983360435	2.40557983360435	-2.96	358109.657039167	18.3796870177469	7.74035879907838	3.44702947845805	144.572933662445	23.6843147690002	5.74951183328391	28.8490012872625	5.74951183328391	0	0	4.79453718407182	4.39041504767482	0	0	0	18.1991012053848	11.6298185601586	41.1124391980847	32.8692670007469	5.78324494636494	0	0	0	0	35.5489877063877	41.2095920982863	0	28.7475591664195	23.6843147690002	4.39041504767482	28.7475591664195	0	41.3322326527526	0	5.8172208410459	15.9214401674658	24.2654682738464	0	0	0	63.22	11.6004657874108	9.18495223174664	0	22.6259266499618	17.2485354998517	6.06636706846161	53.7480889117725	0	0	0	23.6843147690002	39.6606124290472	0	12.9314715608466	0	0.413411281179139	0.032895531797049	5.41831231103553	0	0	7.0432968860945	0.277777777777778	25	0	6	0	0	0	2	0	2	6	0	7	7	0	0	0	2	3.0997	89.0345000000001	6.68402965454308
CHEMBL3263722	COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(N)c1OC	12.8983777399849	-0.271383219954648	12.8983777399849	0.271383219954648	0.607924079248081	347.367	326.199	347.136887392	134	0	0.202803230006541	-0.4927583313443	0.4927583313443	0.202803230006541	0.68	1.08	1.48	16.5312677988454	10.0076597599937	2.20151520676044	-2.14759670650897	2.39631391585696	-2.06140722425353	6.10251052244457	0.103285288399629	2.56031596660513	762.371137326243	18.5601134533856	14.8362410887313	14.8362410887313	11.9974622203422	7.36406253506422	7.36406253506422	5.04412114516291	5.04412114516291	3.69672377771015	3.69672377771015	2.50379333156389	2.50379333156389	-3.09	355007.737113125	18.2515715300663	7.65315991764507	3.3978658185204	145.747288956532	29.4179822461624	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	0	24.2654682738464	11.126902983394	41.2363739810712	28.4788519530721	11.4706312210485	0	0	0	0	41.2826551835498	35.3923712572404	0	28.7475591664195	29.4179822461624	5.68738627468356	28.7475591664195	0	41.3322326527526	0	0	15.9214401674658	24.2654682738464	0	0	0	89.24	0	4.79453718407182	0	5.78324494636494	45.5618484244971	0	41.6153547748493	18.1991012053848	0	0	29.4179822461624	26.2710475143276	0	12.8983777399849	0	6.97216988261992	1.66649296163726	6.26463624338624	0	0	7.42727565804405	0.277777777777778	25	2	7	0	0	0	2	0	2	7	1	7	7	0	0	0	2	2.5428	93.4889	5.13076828026902
CHEMBL3263721	COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2cc(F)c(F)c(F)c2)c1OC	13.4567359915743	-1.61387504182187	13.4567359915743	0.076458933517396	0.222932980297356	531.483	507.291	531.150486768	200	0	0.247985172908435	-0.492757954184457	0.492757954184457	0.247985172908435	0.68421052631579	1.15789473684211	1.63157894736842	19.1686793430002	10.0051103086768	2.21748705146687	-2.16197112550753	2.40469601614837	-2.11452183887972	6.11444642836838	-0.111414832216149	1.98253534679173	1357.64909562446	27.9823987052664	21.1104336057917	21.1104336057917	18.1621660182887	10.9118423961174	10.9118423961174	7.62357121437556	7.62357121437556	5.35916870517684	5.35916870517684	3.58484754532869	3.58484754532869	-4.67	185333097.981242	27.9099750346276	12.0443665996665	5.82671774441746	216.077706269019	29.0011033730066	0	46.2329548026383	11.6566915626354	0	0	9.58907436814364	13.1712451430245	0	0	0	48.0376740093005	17.2029230902279	41.2363739810712	46.4446342801684	23.4538310572339	0	0	0	0	40.865776310394	76.6162395158322	0	28.7475591664195	29.0011033730066	18.858631417708	28.7475591664195	0	47.2394123821041	4.79453718407182	17.4516625231377	21.4848916591628	42.4742225176035	0	6.07602010683388	0	92.32	29.1420871988541	22.7603195111681	0	45.3757880829102	5.74951183328391	24.284774350591	59.8144559802341	0	0	5.31678860400633	23.6843147690002	66.6947494536296	0	26.0047248191246	2.54320549188199	0.323442470234603	-4.49056733588914	7.22761524796393	2.07071917470328	0	6.95944401168453	0.185185185185185	38	1	8	0	0	0	3	0	3	7	1	11	10	0	0	0	3	5.02980000000001	133.0562	5.13076828026902
CHEMBL3263410	COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1OC	13.562871451625	-0.489361370134728	13.562871451625	0.222990445627045	0.231070166425648	567.591	534.327	567.210446256	218	0	0.247985181853508	-0.492757954184457	0.492757954184457	0.247985181853508	0.536585365853659	0.926829268292683	1.34146341463415	16.5385159672489	10.0050964257802	2.2186578587905	-2.16261105916756	2.41193561083228	-2.11434513284456	6.11467647897076	-0.11141465510518	1.98005801433908	1397.41497299385	30.1037190488261	24.2012850581556	24.2012850581556	19.776180425671	12.1820129936909	12.1820129936909	8.28371183768551	8.28371183768551	6.04007934246417	6.04007934246417	4.111091526381	4.111091526381	-5.06	907508842.354736	30.4810007033273	13.8332648630174	6.57398796535446	238.016562091951	43.2116922344067	0	40.2803159460684	17.4062033959193	0	0	9.58907436814364	0	0	0	0	48.0376740093005	17.2029230902279	62.5657666049038	47.483977998544	23.4538310572339	0	0	0	0	62.1951689342266	59.1645769926945	0	45.9960946662712	43.2116922344067	5.68738627468356	45.9960946662712	0	68.5688050059367	4.79453718407182	0	21.4848916591628	42.4742225176035	0	6.07602010683388	0	120.01	5.90717972935151	9.58907436814364	0	34.0965578710103	40.0605224914004	0	75.0871345739774	30.3414883806803	0	5.31678860400633	37.8949036304004	43.1201485102055	0	26.5238184167324	2.75673172644989	1.34706509640593	1.92218385408745	9.49826928423734	2.89755590939716	0	11.7675605358177	0.266666666666667	41	1	11	0	0	0	3	0	3	10	1	11	13	0	0	0	3	4.6383	152.8382	5.31875876262441
CHEMBL3263720	COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1OC	13.4417253317701	-4.45857034933959	13.4417253317701	0.133991678014947	0.260769506299382	545.51	519.302	545.166136832	206	0	0.41591021415395	-0.492757954184457	0.492757954184457	0.41591021415395	0.717948717948718	1.20512820512821	1.66666666666667	19.4131949661371	10.0050912891827	2.2946758011391	-2.16201506427039	2.40561601403422	-2.11442799709397	6.11445948233347	-0.137165839991763	1.93262897025192	1358.13456139003	28.7419117292603	21.765134144171	21.765134144171	18.5521236786479	11.3285090627841	11.3285090627841	7.94480611891149	7.94480611891149	5.59103309520878	5.59103309520878	3.69671239782515	3.69671239782515	-4.67	274151164.328826	28.8943969639712	12.2490823817075	6.61416262073725	222.442648383416	29.0011033730066	0	28.7812922795006	11.6566915626354	0	6.17629851744348	9.58907436814364	0	13.1712451430245	0	12.1327341369232	48.0376740093005	17.2029230902279	46.7998254727682	46.4446342801684	23.4538310572339	0	0	0	6.17629851744348	40.865776310394	76.8607626213148	0	28.7475591664195	29.0011033730066	18.858631417708	28.7475591664195	0	47.2394123821041	10.9708357015153	0	27.0483431508598	54.6069566545268	0	6.07602010683388	0	92.32	23.4301746848569	22.7603195111681	0	39.8123365912132	11.3129633249809	18.2087542437571	78.0232102239912	0	0	5.31678860400633	23.6843147690002	65.0220897127288	0	26.1040128423549	2.61980838303845	0.095729898819227	0.160676270928586	10.1794804263612	-1.96619301137101	0	7.03439547713985	0.214285714285714	39	1	8	0	0	0	3	0	3	7	1	11	10	0	0	0	3	5.63130000000001	138.1842	5.3767507096021
CHEMBL3263719	COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(F)cc2)c1OC	13.4206198895932	-0.488830563676342	13.4206198895932	0.221978825480809	0.320515895917774	495.503	469.295	495.169330392	188	0	0.247985145936561	-0.492757954184457	0.492757954184457	0.247985145936561	0.722222222222222	1.22222222222222	1.72222222222222	19.1421487763841	10.0051216067388	2.2157393698157	-2.16191891931158	2.40429507716417	-2.11403977748342	6.11440835926508	-0.111413216121061	1.97625953209715	1261.0199330834	26.2419117292603	20.5092051981525	20.5092051981525	17.3407988132427	10.7005445897748	10.7005445897748	7.37658980551004	7.37658980551004	5.22302775085787	5.22302775085787	3.48739090682208	3.48739090682208	-4.53	87067310.8977204	26.0813595745344	11.7434110472753	5.74698058183262	207.746635463166	29.0011033730066	5.8172208410459	28.7812922795006	11.6566915626354	0	0	9.58907436814364	4.39041504767482	0	0	12.1327341369232	48.0376740093005	17.2029230902279	41.2363739810712	37.6638041848187	23.4538310572339	0	0	0	0	40.865776310394	77.1145319706637	0	28.7475591664195	29.0011033730066	10.0778013223584	28.7475591664195	0	47.2394123821041	4.79453718407182	5.8172208410459	21.4848916591628	54.6069566545268	0	6.07602010683388	0	92.32	5.90717972935151	13.9794894158185	0	39.9137787120562	22.8119869915487	0	84.0992303308251	12.1327341369232	0	5.31678860400633	23.6843147690002	39.9248315290756	0	26.0295740668447	2.70147504970512	1.35533458661487	0.229388512368243	11.7274662086857	2.81571917470328	0	7.21621087200241	0.185185185185185	36	1	8	0	0	0	3	0	3	7	1	9	10	0	0	0	3	4.7516	133.1402	5.38721614328026
CHEMBL3318100	COc1cc(C(=O)c2ccn(-c3cccc(N)c3)c2)cc(OC)c1OC	12.9038665280927	-0.146383219954648	12.9038665280927	0.146383219954648	0.54399271560682	352.39	332.23	352.14230712	134	0	0.202803230070943	-0.49268991792906	0.49268991792906	0.202803230070943	0.923076923076923	1.61538461538462	2.19230769230769	16.5300024443248	10.0477033559444	2.18444154689279	-2.13042451511835	2.38285778642469	-2.03300723364008	6.09247418579575	0.103328048259086	1.97504753075846	921.484281898077	18.6814337969452	14.8537094492517	14.8537094492517	12.5664119055635	7.95667251010656	7.95667251010656	5.64557494856151	5.64557494856151	4.05032444041906	4.05032444041906	2.75567581123151	2.75567581123151	-3.41	1052580.70481703	17.4142372964607	7.22618971993879	3.2131944046444	151.266540382398	24.5113559863537	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	36.3982024107697	34.8953626759873	21.3293926238326	19.005126045472	11.4706312210485	0	4.56709964779136	0	0	27.0630601009948	65.9851596058514	0	22.9359217745353	19.9442563385623	5.68738627468356	17.2485354998517	0	31.6797372179889	0	0	15.9214401674658	54.8582566224574	0	5.68738627468356	0	75.71	0	4.79453718407182	0	5.78324494636494	34.0628247579293	5.68738627468356	21.3293926238326	24.3959447769979	35.0294114932509	0	19.9442563385623	17.7769810137051	0	12.9038665280927	0	8.361199737091	1.17288722187171	12.4819994194305	3.58361654383976	0	4.5527828693026	0.15	26	2	6	0	0	0	2	1	3	6	1	6	6	0	0	0	3	3.3163	99.7119	8.00877392430751
CHEMBL3318105	COc1cc(C(=O)c2ccn(-c3cccc(NC(=N)N)c3)c2)cc(OC)c1OC.Cl	13.0170406939942	-0.179612386621315	13.0170406939942	0	0.300451040753816	430.892	407.708	430.140782896	158	0	0.202803230070943	-0.49268991792906	0.49268991792906	0.202803230070943	1	1.66666666666667	2.23333333333333	35.4530014070783	10.0476947685631	2.18531795548205	-2.13069851177635	2.38307212955362	-2.19884539198422	6.09276767187261	0.10332711237475	3.20332919948888E-06	1039.6599697154	20.9658908473214	16.7619577397155	17.5784543206433	13.9602587556809	8.70667251010656	8.70667251010656	6.13959188441781	6.13959188441781	4.30527453014894	4.30527453014894	2.97004715940908	2.97004715940908	-3.65	3982381.24593523	22.6371571376529	9.70703110746582	4.66448700865797	180.019788932217	29.82814459036	0	23.2418231816766	5.74951183328391	0	0	10.2038207898633	0	0	12.40703316118	6.06636706846161	36.3982024107697	34.8953626759873	21.3293926238326	19.005126045472	29.8372189509723	5.40928360579152	4.56709964779136	5.73366747716219	0	26.6461812278389	65.9851596058514	0	22.9359217745353	25.2610449425687	5.68738627468356	17.2485354998517	12.40703316118	37.6392917867327	0	5.40928360579152	15.9214401674658	54.8582566224574	0	5.68738627468356	0	111.59	0	4.79453718407182	0	24.1498326762888	34.0628247579293	5.68738627468356	21.3293926238326	36.6591554170726	22.7662008531762	5.31678860400633	25.3535399443539	17.775661471424	0	13.0170406939942	10.0913337311493	7.8065405761433	0.933453963134943	12.3325696874061	3.52430531934996	0	4.51909455739829	0.142857142857143	30	4	8	0	0	0	2	1	3	6	3	9	7	0	0	0	3	3.46127	118.0843	8.4089353929735
CHEMBL2163633	COc1cc(C(=O)c2cn(C)c(-c3cn(C)c4ccccc34)n2)cc(OC)c1OC	13.2149362244898	-0.225611352565717	13.2149362244898	0.225611352565717	0.456180483200915	405.454	382.27	405.168856216	154	0	0.212716818810411	-0.492689909341341	0.492689909341341	0.212716818810411	0.9	1.56666666666667	2.2	16.5300225217741	10.0733953195363	2.21676554000216	-2.12807135471147	2.38550780209644	-2.04305667426731	6.08607742186136	0.102909594766257	1.7906520558292	1227.80239643097	21.4134846045141	17.5934361018723	17.5934361018723	14.4770955080865	9.40589469057197	9.40589469057197	6.97462315742645	6.97462315742645	5.17379192505665	5.17379192505665	3.70596245464992	3.70596245464992	-3.74	8776120.39159223	19.5709888995776	7.58913223406282	3.08188251167987	173.97697833447	23.3447881569829	11.5183324928484	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	0	18.1991012053848	18.1991012053848	48.5188590240556	21.3293926238326	19.005126045472	16.686169878446	0	14.1181778165299	14.0953439653544	0	21.3293926238326	60.0492690405413	0	28.6363914895486	14.2105888614001	0	17.2485354998517	0	41.2308153867275	14.0953439653544	0	16.0519166706173	48.7918895539958	0	22.290780921778	0	67.51	0	4.79453718407182	0	5.78324494636494	28.5059149863972	22.290780921778	21.3293926238326	18.3295777085363	36.992021321682	21.6838123056618	14.2105888614001	20.0013226169004	0	17.8755228804485	1.08378234259728	2.82807644311654	1.78126173215411	11.3853042741849	3.76718083895889	0	8.4442155383061	0.217391304347826	30	0	7	0	0	0	2	2	4	7	0	7	6	0	0	0	4	3.8356	114.6515	7.66584432335154
CHEMBL459992	COc1cc(C(=O)c2csc(-c3ccc(Br)cc3)n2)cc(OC)c1OC	12.8657363840598	-0.204754871084236	12.8657363840598	0.204754871084236	0.520569347161009	434.311	418.183	432.998341092	134	0	0.212005928449442	-0.492689909357804	0.492689909357804	0.212005928449442	1	1.61538461538462	2.15384615384615	79.9187312254092	10.0746584052288	2.19759743139258	-2.12826577472156	2.38528536082927	-2.04221461630854	9.10299907206341	0.102942274189298	1.95915416096181	911.962221040397	18.6814337969452	14.4078714051559	16.8103645251983	12.5664119055635	7.63200656797132	9.30465764878356	5.28793086179398	7.06170924244369	3.75491074184238	5.17493750946482	2.46314703187069	3.53370121790095	-2.38	1066610.83006896	18.4122491759402	7.88437550278728	3.58747373266868	163.235076634775	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	28.0626780348726	24.2654682738464	20.9796852696923	21.3293926238326	19.005126045472	33.049974722249	0	4.98397852094721	0	0	21.3293926238326	57.5083641836135	0	27.8196106884015	14.2105888614001	0	17.2485354998517	27.2667297758841	32.0966160911447	0	0	16.0519166706173	46.250984697068	0	10.5710751885498	0	57.65	0	4.79453718407182	0	5.78324494636494	28.5059149863972	15.0437947043822	32.6661785017673	17.5127969073891	24.2654682738464	20.9139224188966	14.2105888614001	16.9070861275595	4.83539154943653	17.3465724731251	2.53832809744268	1.76063875794553	1.09849012838145	11.0483635667817	0	0	4.54846263266093	0.157894736842105	26	0	5	0	0	0	2	1	3	6	0	7	6	0	0	0	3	4.8294	104.7805	7.74472749489669
CHEMBL517098	COc1cc(C(=O)c2csc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC	12.8765008468697	-0.245001784664482	12.8765008468697	0.245001784664482	0.602666270416967	380.425	364.297	380.083077992	136	0	0.212005928449452	-0.492689909357804	0.492689909357804	0.212005928449452	1.03703703703704	1.66666666666667	2.18518518518519	32.1334814334281	10.0739677507961	2.19790110006906	-2.12826295775699	2.38500564184062	-2.04227644314509	7.12930110547459	0.10294182415619	1.94640978967919	994.201244899051	19.3885405781318	14.9771205276466	15.7936171085743	13.1044167080243	7.91663112921668	8.79628394047158	5.47019150502779	6.32829435688581	3.92468869571288	4.81604995029709	2.55802188561915	3.36424331513029	-3.37	1852677.18439583	18.421950761223	7.89084941318356	3.61308983425436	160.125050824999	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	5.26189155473849	11.3367858779347	12.1327341369232	24.2654682738464	16.5069657538599	32.9620654283219	19.005126045472	17.1200308242997	5.26189155473849	4.98397852094721	0	0	21.3293926238326	58.599096159478	0	33.8888320011938	14.2105888614001	0	17.2485354998517	11.3367858779347	32.0966160911447	0	11.3311128675308	21.6153681623143	41.7782651812356	0	10.5710751885498	0	81.44	0	4.79453718407182	0	5.78324494636494	39.0769901749469	5.563451491697	32.6661785017673	29.6455310443124	12.1327341369232	11.0531998337395	19.4724804161386	15.8825425283242	1.36461703199798	17.3155639767513	11.2991376166155	2.14053891565883	0.989803832144791	12.3401852232161	0	0	4.50094420862465	0.15	27	0	6	0	0	0	2	1	3	7	0	7	6	0	0	0	3	3.93858	101.7955	7.52287874528034
CHEMBL459775	COc1cc(C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC	12.85594299563	-4.40772540776436	12.85594299563	0.165898959120686	0.517420547415383	423.412	407.284	423.075213652	152	0	0.415910242484716	-0.492689909357804	0.492689909357804	0.415910242484716	0.96551724137931	1.55172413793103	2.03448275862069	32.1334816665709	10.0735830578889	2.29777399397332	-2.12836893229236	2.38742427947699	-2.04637943523524	7.12930197378294	-0.13712514957735	1.91558797652054	1003.94584369717	21.1814337969452	15.6638003511743	16.4802969321021	13.7777367709687	8.25997104098055	9.13962385223544	5.85614717519544	6.71425002705346	4.12291608619329	5.0142773407775	2.67246852287377	3.47868995238491	-3.07	3382626.99695231	20.6588052877321	8.12003592975675	4.19025785916849	168.229077352309	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	0	6.17629851744348	4.79453718407182	4.98397852094721	13.1712451430245	11.3367858779347	12.1327341369232	24.2654682738464	16.5069657538599	26.8928441155296	32.1763711884964	17.1200308242997	0	4.98397852094721	0	6.17629851744348	21.3293926238326	58.599096159478	0	27.8196106884015	14.2105888614001	13.1712451430245	17.2485354998517	11.3367858779347	32.0966160911447	6.17629851744348	0	21.6153681623143	41.7782651812356	0	10.5710751885498	0	57.65	11.7397500091405	17.9657823270963	0	17.0406244329104	27.8196106884015	12.1327341369232	56.9316467756138	5.38006277046592	0	4.98397852094721	14.2105888614001	53.8736274366664	1.16616890274628	17.1330163295933	1.99345493984631	0.195751048561936	0.634926873362155	7.65399028854476	-4.40772540776436	0	4.34012292177658	0.2	29	0	5	0	0	0	2	1	3	6	0	9	6	0	0	0	3	5.0857	102.0825	7.23657200643706
CHEMBL499424	COc1cc(C(=O)c2csc(-c3ccc(C)cc3)n2)cc(OC)c1OC	12.8732363840598	-0.195495611824977	12.8732363840598	0.195495611824977	0.603821086092162	369.442	350.29	369.103479088	134	0	0.212005928449376	-0.492689909357804	0.492689909357804	0.212005928449376	0.961538461538462	1.57692307692308	2.11538461538462	32.1334813641764	10.0740433141303	2.19744339714796	-2.12827462085933	2.38496423561022	-2.04225758483054	7.12929676946596	0.102942063556756	1.95915416096181	906.234281898078	18.6814337969452	15.0299069321467	15.8464035130744	12.5664119055635	7.9430243314667	8.8226771427216	5.64706324074762	6.50516609260564	3.96225591750597	4.85361717209018	2.56681961970249	3.37304104921363	-2.86	1066610.83006896	17.9468420662903	7.57549971227309	3.41079216088848	155.732471143531	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	29.8289197655434	19.0564713366138	16.5069657538599	21.3293926238326	19.005126045472	17.1200308242997	0	4.98397852094721	0	6.92373719969062	21.3293926238326	58.599096159478	0	27.8196106884015	14.2105888614001	0	17.2485354998517	11.3367858779347	32.0966160911447	0	6.92373719969062	21.6153681623143	41.7782651812356	0	10.5710751885498	0	57.65	0	4.79453718407182	0	5.78324494636494	28.5059149863972	10.5710751885498	38.2296299934643	17.5127969073891	31.1892054735371	4.98397852094721	14.2105888614001	15.9276320236884	1.4399252802973	17.369378595574	2.57088018077601	2.98951388207382	1.12260392412986	11.3211769276632	0	2.03277349191192	4.55944902721876	0.2	26	0	5	0	0	0	2	1	3	6	0	6	6	0	0	0	3	4.37532000000001	101.8175	8.30102999566398
CHEMBL513054	COc1cc(C(=O)c2csc(-c3ccc(F)cc3)n2)cc(OC)c1OC	13.0567646893222	-0.320343625871708	13.0567646893222	0.269569685899051	0.606115281385977	373.405	357.277	373.078407212	134	0	0.21200592844959	-0.492689909357804	0.492689909357804	0.21200592844959	1	1.61538461538462	2.15384615384615	32.1334813991059	10.0746024603685	2.19783291262033	-2.12825625355152	2.38493936801209	-2.04227986942972	7.12929243983877	0.10294147465638	1.95915416096181	911.962221040397	18.6814337969452	14.4078714051559	15.2243679860836	12.5664119055635	7.63200656797132	8.51165937922621	5.28793086179398	6.146033713652	3.75491074184238	4.64627199642659	2.46314703187069	3.26936846138184	-2.93	1066610.83006896	17.8790151723559	7.53076542016344	3.3853540705086	153.53306443206	14.2105888614001	16.5187725327471	11.4990236665678	11.5327567796488	0	0	4.79453718407182	9.37439356862203	0	11.3367858779347	0	36.3982024107697	16.5069657538599	21.3293926238326	23.3955410931468	17.1200308242997	0	4.98397852094721	0	0	21.3293926238326	58.8528655088269	0	27.8196106884015	14.2105888614001	4.39041504767482	17.2485354998517	11.3367858779347	32.0966160911447	0	5.8172208410459	16.0519166706173	41.7782651812356	0	10.5710751885498	0	57.65	0	9.18495223174664	0	11.6004657874108	33.5135386832499	5.563451491697	44.7989126386906	29.6455310443124	0	4.98397852094721	14.2105888614001	28.8827785509529	1.31747630070547	17.1869296159822	2.31046351410935	1.41610750794553	0.609349932270867	9.13867004061088	0	0	4.47155787075617	0.157894736842105	26	0	5	0	0	0	2	1	3	6	0	7	6	0	0	0	3	4.206	97.0385	7.88605664769316
CHEMBL511796	COc1cc(C(=O)c2csc(-c3ccc(N)cc3)n2)cc(OC)c1OC.Cl	12.8532363840598	-0.220186969849668	12.8532363840598	0	0.490349915816348	406.891	387.739	406.075405768	142	0	0.212005928449531	-0.492689909357804	0.492689909357804	0.212005928449531	1	1.59259259259259	2.11111111111111	35.4530015563618	10.0744892855902	2.19754431085262	-2.12827123426218	2.38509053165018	-2.04231999420052	7.12930903825416	0.102941977025727	2.61333062698069E-06	916.132750927142	18.6814337969452	15.0155054918001	16.6484986536556	12.5664119055635	7.73169946606152	8.61135227731641	5.40304630489132	6.26114915674934	3.82137267390251	4.71273392848672	2.49637799790076	3.3025994274119	-2.77	1066610.83006896	20.5407989925111	8.74563739774309	4.14975867806815	166.860512978696	19.9442563385623	10.7015516917012	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	23.7438190391147	0	36.3982024107697	22.1943520285435	21.3293926238326	19.005126045472	35.2144502601632	0	4.98397852094721	0	0	27.0630601009948	53.035644667781	0	27.8196106884015	19.9442563385623	5.68738627468356	17.2485354998517	23.7438190391147	32.0966160911447	0	0	16.0519166706173	41.7782651812356	0	10.5710751885498	0	83.67	0	4.79453718407182	0	18.1902781075449	34.1933012610807	10.5710751885498	32.6661785017673	29.6455310443124	12.1327341369232	4.98397852094721	19.9442563385623	15.8937593030025	1.39910895376669	17.3085622690434	2.48407462522046	8.06570110645584	1.05830046880077	10.5936746319791	0	0	4.53015197506456	0.157894736842105	27	2	6	0	0	0	2	1	3	7	1	8	6	0	0	0	3	4.0709	108.7409	7.92081875395238
CHEMBL459774	COc1cc(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC	12.8732363840598	-0.467226508088077	12.8732363840598	0.005528811056894	0.335849291120946	400.412	384.284	400.072907232	144	0	0.268968473788982	-0.492689909357804	0.492689909357804	0.268968473788982	1.03571428571429	1.64285714285714	2.14285714285714	32.1334815336213	10.0744710622445	2.20025866938749	-2.12825269962844	2.38551438034646	-2.04234161287155	7.12930687982058	-0.384431059297299	1.92847077679924	1004.15315930057	20.2587840661348	15.2936171085743	16.1101136895021	13.4770955080865	8.03177950088679	8.91143231214169	5.5850216463902	6.44312449824822	3.98881229335051	4.88017354793472	2.59640467617585	3.40262610568699	-3.46	2620425.16033258	19.3057037847636	8.0517607408339	3.6482834740074	164.020504751634	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	5.68738627468356	0	14.9088554528374	4.98397852094721	0	11.3367858779347	0	24.2654682738464	28.6396998907831	26.2527036726503	23.9284370942896	22.8074170989832	0	4.98397852094721	0	0	21.3293926238326	63.1499629365466	0	27.8196106884015	14.2105888614001	5.68738627468356	17.2485354998517	11.3367858779347	37.0199271399624	0	10.1143182687656	16.0519166706173	41.7782651812356	0	10.5710751885498	0	100.79	4.92331104881767	14.9088554528374	0	17.164559215897	33.3830621800985	0	44.7989126386906	29.6455310443124	0	4.98397852094721	14.2105888614001	15.8250923411487	1.27846694696397	27.5449652524099	12.9975494807466	1.28819088782154	0.835282747138358	9.13228803877433	0	0	4.43149763832987	0.157894736842105	28	0	8	0	0	0	2	1	3	8	0	9	7	0	0	0	3	3.9751	103.7349	7.2518119729938
CHEMBL471208	COc1cc(C(=O)c2csc(-c3cccc(F)c3)n2)cc(OC)c1OC	13.3916225696142	-0.351663276973105	13.3916225696142	0.267161281179139	0.606115281385977	373.405	357.277	373.078407212	134	0	0.212005928515071	-0.492689909357804	0.492689909357804	0.212005928515071	1.03846153846154	1.73076923076923	2.30769230769231	32.1334813996445	10.0745747808555	2.19849226047112	-2.12826324086205	2.38503751717752	-2.04237745413064	7.12929634646373	0.102941851278405	1.97504753075846	929.212221040397	18.6814337969452	14.4078714051559	15.2243679860836	12.5664119055635	7.63200656797132	8.51165937922621	5.29138518548793	6.14948803734595	3.73530658588187	4.62666784046608	2.49219188614207	3.28929749900812	-2.93	1052580.70481703	17.8790151723559	7.53076542016344	3.3853540705086	153.53306443206	14.2105888614001	16.5187725327471	11.4990236665678	11.5327567796488	0	0	4.79453718407182	9.37439356862203	0	11.3367858779347	12.1327341369232	24.2654682738464	16.5069657538599	21.3293926238326	23.3955410931468	17.1200308242997	0	4.98397852094721	0	0	21.3293926238326	58.8528655088269	0	27.8196106884015	14.2105888614001	4.39041504767482	17.2485354998517	11.3367858779347	32.0966160911447	0	5.8172208410459	16.0519166706173	41.7782651812356	0	10.5710751885498	0	57.65	0	9.18495223174664	0	17.2943937822593	33.3830621800985	0	44.7989126386906	29.6455310443124	0	4.98397852094721	14.2105888614001	29.205945274324	1.2761044186193	17.1529030454774	2.21431366528093	1.24821152239082	0.537226297974822	9.23984168133526	0	0	4.45878742793078	0.157894736842105	26	0	5	0	0	0	2	1	3	6	0	7	6	0	0	0	3	4.206	97.0385	7.61978875828839
CHEMBL459773	COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC	12.8191211577223	-0.196588718820861	12.8191211577223	0.196588718820861	0.624052536889149	355.415	338.279	355.087829024	128	0	0.212005928449353	-0.492689909357804	0.492689909357804	0.212005928449353	0.96	1.6	2.16	32.1334812987585	10.0746655442895	2.19684014272111	-2.12824606981748	2.38469983011177	-2.04216868196968	7.12928925302183	0.102942341230325	1.97436387045047	864.444680075302	17.8111903089421	14.1072572013363	14.923753782264	12.1725650554462	7.53234072894375	8.41199354019864	5.14706324074762	6.00516609260563	3.68447813972819	4.5758393943124	2.45141127141418	3.25763270092532	-2.86	755209.451998186	16.9790368528241	7.35693437099863	3.3417709391784	149.367529029134	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	30.331835342308	12.1327341369232	16.5069657538599	21.3293926238326	19.005126045472	17.1200308242997	0	4.98397852094721	0	0	21.3293926238326	59.1020117362426	0	27.8196106884015	14.2105888614001	0	17.2485354998517	11.3367858779347	32.0966160911447	0	0	16.0519166706173	47.8446322496972	0	10.5710751885498	0	57.65	0	4.79453718407182	0	5.78324494636494	28.5059149863972	10.5710751885498	32.6661785017673	17.5127969073891	30.331835342308	4.98397852094721	14.2105888614001	15.8956254669566	1.43406738158226	17.285595946712	2.5600033856135	1.79998122718631	1.12028837666329	13.0173013081816	0	0	4.55380357377111	0.157894736842105	25	0	5	0	0	0	2	1	3	6	0	6	6	0	0	0	3	4.0669	97.0805	7.67778070526608
CHEMBL472454	COc1cc(C(=O)c2csc(-c3ccccc3F)n2)cc(OC)c1OC	13.9242542001233	-0.380893583328649	13.9242542001233	0.224561130007559	0.606115281385977	373.405	357.277	373.078407212	134	0	0.212005946065816	-0.492689909357804	0.492689909357804	0.212005946065816	1.03846153846154	1.69230769230769	2.26923076923077	32.1334814139666	10.0744476655525	2.20277409279347	-2.1282940472761	2.38559521608243	-2.04299603189751	7.12934360322469	0.102940387604321	1.99215665720144	929.212221040397	18.6814337969452	14.4078714051559	15.2243679860836	12.5832486579691	7.63798963211503	8.51764244336992	5.26088411501878	6.1189869668768	3.76800394793241	4.64357614493482	2.49644950515385	3.32301513886532	-2.93	1077646.86663421	17.8790151723559	7.53076542016344	3.25407504889778	153.53306443206	14.2105888614001	16.5187725327471	11.4990236665678	11.5327567796488	0	0	4.79453718407182	9.37439356862203	0	11.3367858779347	12.1327341369232	24.2654682738464	16.5069657538599	21.3293926238326	23.3955410931468	17.1200308242997	0	4.98397852094721	0	0	21.3293926238326	58.8528655088269	0	27.8196106884015	14.2105888614001	4.39041504767482	17.2485354998517	11.3367858779347	32.0966160911447	0	5.8172208410459	16.0519166706173	41.7782651812356	0	10.5710751885498	0	57.65	0	9.18495223174664	0	17.2943937822593	33.3830621800985	0	38.732545570229	35.711898112774	0	4.98397852094721	14.2105888614001	29.7236709893939	1.20823404824893	17.0976070011338	2.04787375598387	0.924862651978454	0.451957873459046	9.43633527458931	0	0	4.44279173854598	0.157894736842105	26	0	5	0	0	0	2	1	3	6	0	7	6	0	0	0	3	4.206	97.0385	7.08618614761628
CHEMBL510476	COc1cc(C(=O)c2csc(-c3cccs3)n2)cc(OC)c1OC	12.7607941232048	-0.186750755857898	12.7607941232048	0.186750755857898	0.618037941584889	361.444	346.324	361.04424996	124	0	0.212006549705314	-0.492689909357804	0.492689909357804	0.212006549705314	1.04166666666667	1.75	2.29166666666667	32.1363009770636	10.0757468769472	2.19839856790259	-2.12814477475204	2.38604492685213	-2.04168420120217	7.19694393153055	0.102942602458732	1.98002101925399	830.360144352351	17.1040835277556	13.3608049534209	14.9937981152763	11.6725650554462	7.01682533330971	8.7761309558195	4.75833925715656	6.56413630201345	3.39569950563023	5.27706431719284	2.25151274940477	3.86577825141912	-2.38	491206.130163709	16.476813461231	7.02249193049236	2.99971209496432	147.007892299545	14.2105888614001	10.7015516917012	11.4990236665678	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	22.6735717558695	6.06636706846161	23.5791639758507	10.9435142621629	26.2065398175339	19.005126045472	28.4568167022344	0	4.98397852094721	0	0	21.3293926238326	46.2829733013237	0	27.1333063904058	14.2105888614001	0	17.2485354998517	22.6735717558695	32.0966160911447	0	0	16.0519166706173	35.0255938147783	0	9.88477089055407	0	57.65	0	4.79453718407182	0	5.78324494636494	28.5059149863972	9.88477089055407	32.6661785017673	28.8495827853239	17.5127969073891	4.98397852094721	14.2105888614001	15.8706271377799	3.04315453264001	18.2552244927024	4.58208235402364	0.838150510204082	1.14373268931846	7.20931248121634	0	0	4.55771580211515	0.176470588235294	24	0	5	0	0	0	1	2	3	7	0	7	6	0	0	0	3	4.1284	94.9575	7.76955107862173
CHEMBL460839	COc1cc(C(=O)c2csc(-c3ncccn3)n2)cc(OC)c1OC	12.7783048311917	-0.252144274376417	12.7783048311917	0.252144274376417	0.627268777686812	357.391	342.271	357.07832696	128	0	0.212008407051559	-0.492689909357804	0.492689909357804	0.212008407051559	1	1.64	2.2	32.1334813869758	10.0758144078586	2.20093948422225	-2.1281282748411	2.38388421544284	-2.04373312218105	7.12839111205511	0.102942095424407	1.97436387045047	870.913547027311	17.8111903089421	13.8469838539569	14.6634804348847	12.1725650554462	7.25193516808173	8.13158797933663	4.85343601119017	5.71153886304818	3.42079887960201	4.25903205962575	2.25032652972303	2.99520094293615	-3	755209.451998186	16.84375	7.26643598615917	3.29036458333333	147.806824991027	14.2105888614001	5.69392799484846	22.3310518614205	11.5327567796488	0	0	4.79453718407182	14.9519355628416	0	11.3367858779347	0	18.1991012053848	23.3372014053891	21.3293926238326	19.005126045472	17.1200308242997	0	14.9519355628416	0	0	21.3293926238326	47.2302306056224	0	28.0805636947044	14.2105888614001	0	17.2485354998517	11.3367858779347	42.0645731330392	0	0	16.0519166706173	35.9728511190769	0	10.8320281948527	0	83.43	0	4.79453718407182	0	5.78324494636494	39.3379431812499	0	32.6661785017673	35.9728511190769	0	14.9519355628416	14.2105888614001	15.8390965413367	1.30906738158226	25.4013879074102	2.25778116339128	0.696348209036701	1.47816679667735	4.9191742671397	3.2587875664499	0	4.50685683364255	0.176470588235294	25	0	7	0	0	0	1	2	3	8	0	8	6	0	0	0	3	2.8569	92.6705	5.57560844558972
CHEMBL3322944	COc1cc(C(c2ccc(O)c(OC)c2)[C@@H](C)[C@H](C)CO)ccc1O	9.8817724728908	-0.063750000000001	9.8817724728908	0.059811035525321	0.71486647031087	346.423	320.215	346.178023932	136	0	0.160271556154235	-0.504254600493569	0.504254600493569	0.160271556154235	0.84	1.28	1.64	16.47707106881	9.75717312225665	2.26975814258022	-2.29369619909241	2.41124814541322	-2.20962436914376	5.4859642596705	0.186465754463093	2.57373914234492	659.727855223742	18.5601134533856	15.0613965713208	15.0613965713208	11.9214526154206	8.27121974103296	8.27121974103296	6.35921818109461	6.35921818109461	4.83712630638152	4.83712630638152	3.06969952911281	3.06969952911281	-2.4	339216.617727072	18.9318012065498	8.11913265306122	3.99058171745152	148.017825956336	24.7933080921222	0	22.9980473331356	0	0	0	0	0	0	0	25.9802085363045	47.2281833495632	12.5247880106743	14.2195950825551	24.7933080921222	0	0	0	11.8358120923228	19.7653804455426	20.826477047068	47.5251053941637	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	36.1460592315901	0	11.8358120923228	30.8922834289366	36.3982024107697	0	0	0	79.15	0	15.3195821845221	0	35.8596237695649	11.4990236665678	11.126902983394	14.2195950825551	24.2654682738464	19.0564713366138	6.92373719969062	9.4737259076001	10.4763192344839	0	0	29.3718090971211	1.90776455026455	1.06085779373478	10.5228544658604	0	4.13817365835223	3.02222120018296	0.4	25	3	5	0	0	0	2	0	2	5	3	5	7	0	0	0	2	3.5114	96.5744000000001	5.19633807676378
CHEMBL3925054	COc1cc(C2=CCCCc3c2ccc2[nH]cc(C=O)c32)cc(OC)c1OC	11.5608201227038	0.576410393358445	11.5608201227038	0.576410393358445	0.65056643810269	377.44	354.256	377.162708216	144	0	0.202799033645344	-0.492692014476148	0.492692014476148	0.202799033645344	1.03571428571429	1.78571428571429	2.42857142857143	16.5299691848389	9.90275041381146	2.20939422117883	-2.17193900091863	2.42861850327949	-1.99089013615617	6.01961630783242	0.111960081011927	1.95395131763843	1052.6361179195	19.6729976285079	16.2957653897425	16.2957653897425	13.7105698579069	9.3047059278215	9.3047059278215	6.8001479211914	6.8001479211914	5.35698050563994	5.35698050563994	4.07559664541539	4.07559664541539	-3.21	3487778.84411037	18.1672133855922	7.42635458820437	2.83414715007771	163.470524910731	19.1945673823474	0	17.7851841896974	5.74951183328391	0	0	4.79453718407182	0	0	0	12.1423871752955	59.7250250793231	22.6632199953911	21.3293926238326	19.005126045472	22.7621899852799	0	4.98397852094721	0	19.262464868778	21.3293926238326	58.7921379190814	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.5995316679094	6.42082162292601	0	39.8899863967118	36.5383319522934	0	16.4760294621503	0	60.55	0	4.79453718407182	0	0	22.8119869915487	53.1515578374519	5.563451491697	27.5262361954457	18.1991012053848	17.1263656962427	14.2105888614001	16.5402778931693	0	14.7693625242323	1.02105709876543	6.16407366521499	1.82613261558067	8.12090852544722	7.88135470197925	0	4.84349964227753	0.260869565217391	28	1	5	1	0	1	2	1	3	4	1	5	5	0	0	0	4	4.7742	109.8012	6.02227639471115
CHEMBL3969558	COc1cc(C2=CCCCc3c2ccc2[nH]ccc32)cc(OC)c1OC	5.55004209708575	0.619705635340556	5.55004209708575	0.619705635340556	0.723699950283146	349.43	326.246	349.167793596	134	0	0.202799033645344	-0.492692014476148	0.492692014476148	0.202799033645344	0.923076923076923	1.69230769230769	2.38461538461538	16.5299427144027	9.91243442804203	2.19701041019604	-2.17018932577851	2.42564884359906	-1.9865174847089	5.92508356242658	0.324014894809568	1.92416536522535	959.211198013586	18.0956473593183	15.3875170992786	15.3875170992786	12.7618814529232	8.8636618661645	8.8636618661645	6.4546258903629	6.4546258903629	5.09117669885455	5.09117669885455	3.86251070645439	3.86251070645439	-2.88	1445820.20396482	16.5810385803302	6.78995922744655	2.62043546830497	152.944060696291	19.1945673823474	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.1423871752955	65.7913921477847	17.0997685036941	21.3293926238326	14.2105888614001	16.4760294621503	0	4.98397852094721	0	19.262464868778	21.3293926238326	59.295053495846	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	26.3133711447798	6.42082162292601	0	29.531997720943	42.604699020755	0	16.4760294621503	0	43.48	0	0	0	0	17.2485354998517	24.825916360475	27.6029324455443	21.3293926238326	18.3295777085363	29.2590998331659	14.2105888614001	16.5684742081712	0	3.32025536449148	1.30809413580247	6.17815323209939	1.97390831023768	10.6104344345763	7.60757191668627	0	4.93310839793524	0.272727272727273	26	1	4	1	0	1	2	1	3	3	1	4	4	0	0	0	4	4.96170000000001	104.4137	6.00877392430751
CHEMBL3916042	COc1cc(C2=CCCCc3c2ccc2c3CCN2)cc(OC)c1OC	5.56121493659192	0.630878474846729	5.56121493659192	0.630878474846729	0.883417937297469	351.446	326.246	351.18344366	136	0	0.202799033645322	-0.492692014476159	0.492692014476159	0.202799033645322	0.884615384615385	1.65384615384615	2.34615384615385	16.52994542588	9.89318294759404	2.22691505333915	-2.18005148173487	2.43203489535076	-2.00218420567971	5.85441663492243	0.324014759371451	1.88139564916594	844.926461302155	18.0956473593183	15.6470301232725	15.6470301232725	12.7618814529232	9.16008504482809	9.16008504482809	6.71860994102726	6.71860994102726	5.36689746346936	5.36689746346936	4.149348927743	4.149348927743	-2.62	1445820.20396482	16.8273252360525	6.94489274719414	2.69708710350824	154.327151002413	19.5273774654065	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.1423871752955	71.7092981939461	12.2321426805961	21.3293926238326	14.2105888614001	11.2604908047528	0	0	0	25.683286491704	33.1909376337515	52.5952943474683	0	17.2485354998517	19.5273774654065	5.68738627468356	17.2485354998517	0	27.8741490297452	12.841643245852	0	35.09544921264	30.3414883806803	0	5.57310453006927	0	39.72	0	0	0	0	17.2485354998517	31.3706727663876	34.3716669027698	21.3293926238326	12.1327341369232	23.5255428477634	14.2105888614001	16.5999521185885	0	0	3.50081092004703	7.97395144953451	2.01305182875619	8.57605607520786	6.84047823932654	1.03672205416704	4.95897731437234	0.363636363636364	26	1	4	1	1	2	2	0	2	4	1	4	4	0	0	0	4	4.4484	104.7507	6.13018179202067
CHEMBL3952759	COc1cc(C2=CCCCc3c2ccc2c3CCN2C)cc(OC)c1OC	5.5786116308068	0.63312365391009	5.5786116308068	0.63312365391009	0.799706155380249	365.473	338.257	365.199093724	142	0	0.202799033645322	-0.492692014476159	0.492692014476159	0.202799033645322	0.888888888888889	1.62962962962963	2.2962962962963	16.5299507425692	9.89264264178563	2.24618018650315	-2.19110931997848	2.43677203898152	-2.11842958877555	5.85565626115812	0.324014756275023	1.87924426983598	875.731853306306	18.9658908473214	16.5942437187724	16.5942437187724	13.1725650554462	9.54357981350159	9.54357981350159	7.184953766707	7.184953766707	5.76018007608539	5.76018007608539	4.4001873413263	4.4001873413263	-2.62	1995333.08495205	17.7768917291524	7.18177908678844	2.93139060214973	160.902064603405	19.1104985922506	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.1423871752955	71.7092981939461	19.2798146632733	21.3293926238326	14.2105888614001	11.2604908047528	0	0	0	25.683286491704	39.8217307432728	52.5952943474683	0	17.2485354998517	19.1104985922506	5.68738627468356	17.2485354998517	0	34.9218210124224	12.841643245852	0	35.09544921264	30.3414883806803	0	5.57310453006927	0	30.93	0	0	0	0	17.2485354998517	31.3706727663876	34.3716669027698	21.3293926238326	0	42.289070094208	14.2105888614001	16.6492944050899	0	2.36441463525518	0	8.13737595822688	2.02097602016523	8.67848663076342	6.88717537651475	1.10616649861148	7.15611047537319	0.391304347826087	27	0	4	1	1	2	2	0	2	4	0	4	4	0	0	0	4	4.4727	109.531	7.11350927482752
CHEMBL3930476	COc1cc(C2=CCCCc3c2ccc2c3c(C=O)cn2C)cc(OC)c1OC	11.7197090115927	0.578655572421806	11.7197090115927	0.578655572421806	0.58725559828318	391.467	366.267	391.17835828	150	0	0.202799033645344	-0.492692014476148	0.492692014476148	0.202799033645344	1.03448275862069	1.75862068965517	2.37931034482759	16.529973861938	9.90241633154978	2.21537408543	-2.17353401099776	2.43031383879963	-1.99335401824891	6.02369461602735	0.111941886066406	1.97116480008013	1098.59646607934	20.543241116511	17.2429789852424	17.2429789852424	14.1212534604299	9.69505007622378	9.69505007622378	7.22304264029205	7.22304264029205	5.66453580725132	5.66453580725132	4.34071223186044	4.34071223186044	-3.21	4823397.60591247	19.1214607304141	7.66268261914454	3.06725029736805	170.045438511723	18.7776885091915	0	17.7851841896974	5.74951183328391	0	0	4.79453718407182	0	0	0	12.1423871752955	59.7250250793231	29.7108919780683	21.3293926238326	19.005126045472	22.7621899852799	0	4.56709964779136	7.04767198267719	19.262464868778	21.3293926238326	58.7921379190814	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.1826527947535	13.4684936056032	0	39.8899863967118	36.5383319522934	0	16.4760294621503	0	49.69	0	4.79453718407182	0	0	17.2485354998517	58.7150093291489	5.563451491697	21.3293926238326	29.9443493390048	18.2087542437571	14.2105888614001	18.6105162964073	0	11.7197090115927	1.05577932098765	6.32749817390736	1.83405680698971	8.22333908100277	8.0599962836119	0	6.83577169216728	0.291666666666667	29	0	5	1	0	1	2	1	3	5	0	5	5	0	0	0	4	4.7846	114.4215	7.50863830616573
CHEMBL3960973	COc1cc(C2=CCCCc3c2ccc2c3c(CO)cn2C)cc(OC)c1OC	9.92315206002342	0.03871279490778	9.92315206002342	0.03871279490778	0.695162990957302	393.483	366.267	393.194008344	152	0	0.202799033645344	-0.492692014476148	0.492692014476148	0.202799033645344	1.03448275862069	1.75862068965517	2.37931034482759	16.5299884654904	9.90178081643106	2.21487263898112	-2.17491451037339	2.43132322289358	-1.99411332934189	5.94731492328685	0.282792723690807	1.95943112342329	1068.93910717155	20.543241116511	17.4117008022755	17.4117008022755	14.1212534604299	9.84045383784357	9.84045383784357	7.3332019996672	7.3332019996672	5.75710351649697	5.75710351649697	4.43256337170779	4.43256337170779	-2.92	4823397.60591247	19.3987545054292	7.83590402516016	3.15430767446543	170.678150163875	23.8842159040322	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.1423871752955	59.7250250793231	29.7108919780683	27.9362745883455	19.3171162562409	16.4760294621503	0	4.56709964779136	7.04767198267719	25.8693468332909	21.3293926238326	58.7921379190814	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	31.0030196664647	20.0753755701161	0	35.09544921264	36.5383319522934	0	16.4760294621503	0	52.85	0	5.10652739484071	0	6.60688196451292	17.2485354998517	41.4791730998576	16.5131271978588	21.3293926238326	25.3772496912135	22.7758538915484	14.2105888614001	18.7193718978766	0	0	11.0969869365666	6.81401319658309	1.87966694881197	8.34573026895944	7.35709241933178	0.03871279490778	6.9150922036294	0.333333333333333	29	1	5	1	0	1	2	1	3	5	1	5	5	0	0	0	4	4.46440000000001	114.9568	7.30980391997149
CHEMBL3903146	COc1cc(C2=CCCCc3c2ccc2c3ccn2C)cc(OC)c1OC	5.56743879130062	0.621950814403917	5.56743879130062	0.621950814403917	0.655819790234688	363.457	338.257	363.18344366	140	0	0.202799033645344	-0.492692014476148	0.492692014476148	0.202799033645344	0.925925925925926	1.66666666666667	2.33333333333333	16.5299472704859	9.91201691820962	2.20055112143905	-2.17195550132628	2.42689508268327	-1.98965702720571	5.92854561737472	0.324014894405997	1.9295747641408	1004.51976403112	18.9658908473214	16.3347306947786	16.3347306947786	13.1725650554462	9.25400601456679	9.25400601456679	6.8751632637207	6.8751632637207	5.42412338178341	5.42412338178341	4.07930812529515	4.07930812529515	-2.88	1995333.08495205	17.5296640300728	7.02807239299052	2.85323612256525	159.518974297283	18.7776885091915	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.1423871752955	65.7913921477847	24.1474404863713	21.3293926238326	14.2105888614001	16.4760294621503	0	4.56709964779136	7.04767198267719	19.262464868778	21.3293926238326	59.295053495846	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	25.896492271624	13.4684936056032	0	29.531997720943	42.604699020755	0	16.4760294621503	0	32.62	0	0	0	0	17.2485354998517	24.825916360475	27.6029324455443	21.3293926238326	12.1327341369232	42.0867365143003	14.2105888614001	18.8016755743722	0	0	1.34281635802469	6.30685551856953	1.98183250164672	10.7684205456874	7.75496349831893	0	7.04343600338054	0.304347826086956	27	0	4	1	0	1	2	1	3	4	0	4	4	0	0	0	4	4.97210000000001	109.034	7.03151705144607
CHEMBL3908172	COc1cc(C2=CCc3c2ccc2c3ccn2C)cc(OC)c1OC	5.50493879130062	0.616742481070584	5.50493879130062	0.616742481070584	0.716480439376918	335.403	314.235	335.152143532	128	0	0.202799033657411	-0.492692014470115	0.492692014470115	0.202799033657411	0.92	1.64	2.28	16.5299421946631	9.96506117015212	2.21612414093199	-2.1516697863979	2.43482571406891	-1.97120437575269	5.95246039486257	0.324017713114989	1.86821672436611	972.784076001657	17.5516772849483	14.9205171324055	14.9205171324055	12.1725650554462	8.25400601456679	8.25400601456679	6.18705888376454	6.18705888376454	4.95507119180534	4.95507119180534	3.70876949821742	3.70876949821742	-2.88	937013.717936402	15.6362886932533	5.88361278075862	2.28569605377772	146.789090068489	18.7776885091915	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.1423871752955	52.9497489019327	24.1474404863713	21.3293926238326	14.2105888614001	16.4760294621503	0	4.56709964779136	7.04767198267719	6.42082162292601	21.3293926238326	59.295053495846	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	25.896492271624	13.4684936056032	0	16.690354475091	42.604699020755	0	16.4760294621503	0	32.62	0	0	0	0	17.2485354998517	11.984273114623	27.6029324455443	21.3293926238326	12.1327341369232	42.0867365143003	14.2105888614001	18.6031998878013	0	0	1.31823302469136	6.19134625931028	1.96301872613651	10.6111983234652	5.32227571487222	0	6.99072806372319	0.238095238095238	25	0	4	1	0	1	2	1	3	4	0	4	4	0	0	0	4	4.1919	99.8	6.38510278396687
CHEMBL1224580	COc1cc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)ccc1O	12.2828592424624	-0.337033257747544	12.2828592424624	0.041155653068047	0.801353434729158	400.431	376.239	400.163436488	154	0	0.239640582242375	-0.504254331612853	0.504254331612853	0.239640582242375	1	1.62068965517241	2.13793103448276	16.5303728120275	9.97120516623079	2.32818916291198	-2.22333705566708	2.42960126968038	-2.2399807616065	6.03159593341708	-0.130110403369073	2.02377298442096	931.177771986194	21.1290275541379	17.0540906351435	17.0540906351435	13.9257839130702	8.97584439675599	8.97584439675599	6.47550471698955	6.47550471698955	4.81777065217949	4.81777065217949	3.38556821308854	3.38556821308854	-3.42	3730859.12717087	20.3177575472973	8.29937512281868	3.77995328546622	168.802374148167	24.0539792100409	0	22.9980473331356	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	0	35.895286834005	18.9080103143136	40.1927159970288	28.8485163941127	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	28.4391901651101	41.458738325702	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	50.1734948160276	4.79453718407182	0	30.5133026351586	35.4332428680478	0	0	0	89.82	0	9.90106457891253	0	17.6985323917834	35.1305539588323	11.126902983394	26.1522448062002	32.4186962879399	12.1327341369232	5.10140752573972	18.9474518152002	21.4440226904177	0	12.2828592424624	15.8081426733329	2.27526549508692	1.68564652872144	8.28184540077127	0.478320342025699	1.46709566851432	6.11013529200061	0.333333333333333	29	1	8	0	1	1	2	0	2	7	1	8	6	0	0	0	3	3.1242	107.1718	6.59999765407204
CHEMBL1224178	COc1cc(C2=NNC(c3ccc(N(C)C)cc3)C2)cc(OC)c1OC	5.44094319663344	0.153058993659192	5.44094319663344	0.153058993659192	0.862231429583106	355.438	330.238	355.18959166	138	0	0.202800643626083	-0.492691210124301	0.492691210124301	0.202800643626083	0.961538461538462	1.57692307692308	2.07692307692308	16.5299623124076	9.98135979150325	2.23496238016522	-2.15421705756809	2.3910142931082	-2.11465125113867	6.02430966279149	0.324054366564376	1.81696304708803	775.443859830018	18.6814337969452	15.8677307279054	15.8677307279054	12.5664119055635	8.46758458500917	8.46758458500917	6.34428129500851	6.34428129500851	4.56262450627962	4.56262450627962	3.06773114526535	3.06773114526535	-2.89	1067972.01442374	17.9177719682144	7.55631810199319	3.39987984566064	153.917993135632	24.536289989361	0	11.4990236665678	5.74951183328391	0	0	0	0	5.10140752573972	0	12.1327341369232	29.8289197655434	31.767003354661	33.0829184557513	14.2105888614001	11.3990712774543	0	5.42579139711039	5.10140752573972	12.462662452074	40.3246463200375	47.5251053941637	0	17.2485354998517	24.536289989361	5.68738627468356	17.2485354998517	0	41.1364215919577	0	0	23.589565435468	41.4996099365094	0	0	0	55.32	0	0	0	6.04184082914796	17.2485354998517	17.6959581173937	11.2508377663806	21.3293926238326	26.2280781022776	39.692576927547	14.2105888614001	16.269226444958	0	2.08699912856576	4.53191263542454	7.54505204804579	1.84055755270124	12.5309965618096	0.79161541005291	0	8.90364021844219	0.35	26	1	6	0	1	1	2	0	2	6	1	6	6	0	0	0	3	3.2171	103.8977	6.09999903484653
CHEMBL4248474	COc1cc(C2=NOC(c3c[nH]c4ccccc34)C2)cc(OC)c1OC	5.73115221088435	-0.124776418283363	5.73115221088435	0.124776418283363	0.751981451696704	352.39	332.23	352.14230712	134	0	0.20280065931224	-0.492691202284272	0.492691202284272	0.20280065931224	1.03846153846154	1.76923076923077	2.46153846153846	16.6440329374535	9.99092993071334	2.2729420317367	-2.1344589779907	2.40377070895342	-2.03396034417065	6.02367786664794	0.086778842363199	1.64429683187219	951.851676342615	18.0956473593183	14.906115692059	14.906115692059	12.7450447005176	8.33887844347839	8.33887844347839	6.03977218761009	6.03977218761009	4.63495670687437	4.63495670687437	3.32272684646006	3.32272684646006	-3.15	1772992.9828817	16.3255564202044	6.63027882432392	2.63378746626764	150.866685714527	24.032155966084	0	17.6029900543161	5.74951183328391	0	0	0	0	0	0	23.3548139321354	18.1991012053848	34.6474931100141	27.0410776266033	19.0481774451368	16.6146099348518	0	4.98397852094721	5.15571272675054	12.5247880106743	21.3293926238326	53.7219489657767	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.0250561475505	4.83758858373663	0	23.6516909940683	47.7507587091333	0	10.9029249320811	0	65.07	0	0	0	6.1039663877483	23.6693571227777	27.7415129182458	0	21.3293926238326	30.4623118454595	22.272425384621	19.0481774451368	16.2386113722283	0	9.01491570084824	5.45901378156609	3.9310213616617	1.75614110510034	11.9489754232414	2.53144032921811	0	4.78654759280255	0.25	26	1	6	0	1	1	2	1	3	5	1	6	5	0	0	0	4	4.0594	99.3767000000001	4.80966830182971
CHEMBL4173335	COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)ccc1O	14.0065279146425	-0.437548527126901	14.0065279146425	0.034556953530584	0.24119070780569	569.654	534.374000000001	569.24135246	218	0	0.161614385832967	-0.504254598402641	0.504254598402641	0.161614385832967	0.714285714285714	1.23809523809524	1.80952380952381	16.5130590872635	9.6742247960509	2.42104320545573	-2.40295170647695	2.55362249194396	-2.33624119557518	6.18756010376849	-0.11787342561365	1.80760348683173	1803.99118221267	29.9215562940218	24.9297190541732	24.9297190541732	20.1372219919063	13.8172670360895	13.8172670360895	11.6166963458124	11.6166963458124	8.47675899768602	8.47675899768602	6.63110445506517	6.63110445506517	-4.59	2495072306.06468	27.5735396838255	10.0467102710431	4.15854435327258	244.333094834723	34.1076307678473	0	40.2803159460684	0	0	0	4.79453718407182	0	0	0	19.9138414678429	75.5195901298809	28.9950957266773	41.2363739810712	33.5853793479128	33.0155280789077	0	0	5.41499046939678	32.6070236913947	40.865776310394	64.8616163057504	0	34.4970709997034	29.0011033730066	5.68738627468356	34.4970709997034	0	46.4387600475933	4.79453718407182	5.41499046939678	43.7339266747887	53.7347133223564	0	21.5448968578592	0	95.48	5.91790604616139	9.90106457891253	0	16.9477472490456	41.5892024122715	49.6293299590618	7.10979754127753	34.5055572335717	36.3982024107697	19.1642630033876	23.6843147690002	28.4102745182456	0	14.0065279146425	17.8384645843581	4.06030353720154	2.39015532194641	13.1872992312104	1.139117259354	4.23809262486752	7.97976500817389	0.323529411764706	42	2	8	1	1	2	4	0	4	8	2	8	6	0	0	0	6	6.94220000000001	162.8345	4.62342304294349
CHEMBL1224508	COc1cc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc(OC)c1OC	12.2169410325859	-0.240876913265306	12.2169410325859	0.124200549046779	0.710405208770192	433.302	412.134	432.068469252	142	0	0.239640582182155	-0.492703234150373	0.492703234150373	0.239640582182155	1.07407407407407	1.66666666666667	2.14814814814815	79.918731235177	9.97415976847733	2.3247262044377	-2.22328831451169	2.42629855034716	-2.23997929118544	9.10299772860128	-0.130109189041605	2.01005474137592	855.045604046443	19.5516772849483	15.6539434913785	17.2399400304932	12.9770955080865	8.41218073314817	9.20517900270552	6.09576971353909	7.01144524233078	4.48226984265628	5.01093535569451	3.17071416571347	3.43504692223259	-2.54	1491005.57707654	19.2279413413136	8.00071779095813	3.78032844553109	166.397200657709	14.2105888614001	0	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	28.0626780348726	35.3923712572404	17.817278338449	33.0829184557513	19.005126045472	27.5488086300716	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	51.9978249099961	0	17.2485354998517	14.2105888614001	0	17.2485354998517	15.9299438979493	37.9571698799093	4.79453718407182	0	30.5133026351586	45.9723294523418	0	0	0	60.36	0	4.79453718407182	0	11.9490205584995	23.6693571227777	21.3113075019971	11.9326497236452	21.3293926238326	36.3982024107697	21.0313514236891	14.2105888614001	17.2795617974644	3.43896444505568	12.2169410325859	6.08308559303351	2.71426395712606	1.49159650362798	11.3772326125571	0.597073176492819	1.5129058536995	4.70504169502376	0.3	27	0	6	0	1	1	2	0	2	5	0	7	5	0	0	0	3	4.1725	106.655	5.46218090492673
CHEMBL1224578	COc1cc(C2CC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC	12.307085660685	-0.245619068615101	12.307085660685	0.121607956454186	0.746818106656152	397.475	370.259	397.200156344	154	0	0.239640582182216	-0.492703234150373	0.492703234150373	0.239640582182216	1.03448275862069	1.62068965517241	2.06896551724138	16.5300220640434	9.97185682513424	2.32533459548021	-2.22336858498379	2.42660091148293	-2.23998219332327	6.02912240657965	-0.130109695116411	1.97582679350375	897.149774373323	21.1290275541379	17.7231926138693	17.7231926138693	13.8877791106094	9.34123248539345	9.34123248539345	7.03017790405018	7.03017790405018	5.02175066298084	5.02175066298084	3.48039808312856	3.48039808312856	-3.22	3663497.10670631	20.5126152568702	8.42617665190386	3.98857685825953	171.019370951064	19.1104985922506	0	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	12.1327341369232	35.3923712572404	33.1272890626546	33.0829184557513	19.005126045472	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	40.3246463200375	47.5251053941637	0	17.2485354998517	19.1104985922506	5.68738627468356	17.2485354998517	0	52.0525138452637	4.79453718407182	0	30.5133026351586	41.4996099365094	0	0	0	63.6	0	4.79453718407182	0	11.9490205584995	23.6693571227777	22.5259742608482	11.9326497236452	21.3293926238326	55.3934561069745	5.10140752573972	14.2105888614001	16.3503660582107	0	14.3495700080297	6.14136046548249	3.84385120505427	1.49859009133398	11.6479071238739	0.596754298941799	1.5204058536995	8.71786156204034	0.363636363636364	29	0	7	0	1	1	2	0	2	6	0	7	6	0	0	0	3	3.476	113.282	6.29999760285775
CHEMBL2417852	COc1cc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2C=O)cc(OC)c1OC	11.8935353183344	-0.297208420178333	11.8935353183344	0.297208420178333	0.290550441324239	516.985	491.785	516.15643296	188	0	0.229980347326147	-0.492703234156076	0.492703234156076	0.229980347326147	0.972972972972973	1.7027027027027	2.35135135135135	35.4956922558594	9.97430380257715	2.30235851163636	-2.20319670673652	2.42430838231978	-2.17268388351343	6.30913328108987	-0.119217616231105	1.37799896896841	1464.7951859611	25.9405823420095	20.5652587020162	21.3211876480347	18.0370696984019	11.5701989674468	11.948163440456	8.43304343261099	8.86947921308297	6.3239404432057	6.55903754599344	4.49522773041904	4.66157128546033	-4.3	356635155.442729	24.3968720533971	10.3606604732131	4.75314904749196	218.976246066906	19.5273774654065	0	11.4990236665678	12.1596071394	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	23.7336740271557	59.6578395310869	34.4012952721123	38.5996191733675	19.005126045472	46.0004176805675	0	9.99289104490174	5.10140752573972	12.462662452074	26.6461812278389	83.0100505533645	0	17.2485354998517	19.5273774654065	11.3747725493671	17.2485354998517	11.6009398902325	43.4440639776212	4.79453718407182	0	23.589565435468	71.9619217819689	5.02263331374133	10.9029249320811	0	85.28	0	4.79453718407182	0	6.04184082914796	28.691990436519	45.526380773729	5.00891252395453	27.5262361954457	60.6636706846161	15.4021746506933	25.8115287516327	16.3995034657403	6.10985309050377	16.2868073500832	11.0756340215851	5.24081083750462	1.54969536364881	18.9066062419893	3.02521760207664	0	4.6836498046459	0.178571428571429	37	1	8	0	1	1	3	1	4	7	1	9	8	0	0	0	5	5.96510000000001	144.3737	4.93181413825384
CHEMBL2237898	COc1cc(C2CC(c3ccc4ccccc4c3)=NN2CC=O)cc(OC)c1OC	11.3220515772374	-0.106132947005963	11.3220515772374	0.106132947005963	0.552129840431304	404.466	380.274	404.173607248	154	0	0.202776552056748	-0.492703236432701	0.492703236432701	0.202776552056748	0.966666666666667	1.66666666666667	2.3	16.5300056700472	9.96128403246203	2.30113614928743	-2.23207494286078	2.42562514018896	-2.21232109770789	6.0417546047627	-0.108762135808357	1.71811327129117	1084.30628138319	21.087211190881	17.2924868763144	17.2924868763144	14.6768963530957	9.74966280639415	9.74966280639415	7.07592541971762	7.07592541971762	5.41173979810598	5.41173979810598	3.92660507305112	3.92660507305112	-3.54	10356528.3740575	19.7624668057624	8.44911701883838	3.56391515534405	175.211317583803	19.005126045472	6.28616052312956	11.4990236665678	5.74951183328391	0	0	5.00891252395453	0	5.10140752573972	0	36.3982024107697	40.0984526177084	6.42082162292601	39.6276748616638	19.005126045472	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	27.8741490297452	65.7242065995485	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	44.8809070796	4.79453718407182	0	23.589565435468	59.6987111418942	0	10.7724484289296	0	60.36	0	4.79453718407182	0	12.5865972350605	23.6693571227777	28.510972723759	5.3862242144648	21.3293926238326	29.274380797801	30.331835342308	19.3119963871399	16.4398741445862	0	11.3220515772374	8.93850013348342	2.95072648966994	1.7022886456233	18.2972203088877	1.54428245989754	0.206754062736206	4.764968844545	0.25	30	0	6	0	1	1	3	0	3	6	0	6	7	0	0	0	4	4.2156	116.711	6.24412514432751
CHEMBL1224507	COc1cc(C2CC(c3cccc(Br)c3)=NN2C(C)=O)cc(OC)c1OC	12.2280032753842	-0.245196523053666	12.2280032753842	0.126158759028302	0.710405208770192	433.302	412.134	432.068469252	142	0	0.239640582199115	-0.492703234150373	0.492703234150373	0.239640582199115	1.11111111111111	1.77777777777778	2.2962962962963	79.9187312352416	9.97411746456038	2.32539392778415	-2.22329859810566	2.42669070206372	-2.23998008081733	9.1030065064741	-0.130109178967566	2.02585892764532	872.295604046444	19.5516772849483	15.6539434913785	17.2399400304932	12.9770955080865	8.41218073314817	9.20517900270552	6.09922403723304	7.01489956602473	4.46266568669578	4.95591732541281	3.1964223995165	3.59566080700697	-2.54	1471362.46555744	19.2279413413136	8.00071779095813	3.78032844553109	166.397200657709	14.2105888614001	0	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	28.0626780348726	35.3923712572404	17.817278338449	33.0829184557513	19.005126045472	27.5488086300716	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	51.9978249099961	0	17.2485354998517	14.2105888614001	0	17.2485354998517	15.9299438979493	37.9571698799093	4.79453718407182	0	30.5133026351586	45.9723294523418	0	0	0	60.36	0	4.79453718407182	0	11.9490205584995	23.6693571227777	21.3113075019971	11.9326497236452	21.3293926238326	36.3982024107697	21.0313514236891	14.2105888614001	17.255078620457	3.48444428381294	12.2280032753842	6.08787123645755	2.6983937101075	1.48659024157694	11.3679984957456	0.591935232426304	1.51223970143613	4.70411186926252	0.3	27	0	6	0	1	1	2	0	2	5	0	7	5	0	0	0	3	4.1725	106.655	6.69999179744619
CHEMBL2417841	COc1cc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2C=O)cc(OC)c1OC	11.960305697312	-0.313230289762716	11.960305697312	0.313230289762716	0.290550441324239	516.985	491.785	516.15643296	188	0	0.229980347359841	-0.492703234156076	0.492703234156076	0.229980347359841	1	1.78378378378378	2.48648648648649	35.4956922558597	9.97292447362346	2.30363390347958	-2.20328889828325	2.42501803259915	-2.1727087050865	6.30915088380383	-0.119217562474632	1.43414365866361	1482.0451859611	25.9405823420095	20.5652587020162	21.3211876480347	18.0370696984019	11.5701989674468	11.948163440456	8.43649775630494	8.87293353677692	6.30161134383644	6.53670844662418	4.52573409173518	4.69207764677648	-4.3	353345189.924014	24.3968720533971	10.3606604732131	4.75314904749196	218.976246066906	19.5273774654065	0	11.4990236665678	12.1596071394	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	23.7336740271557	59.6578395310869	34.4012952721123	38.5996191733675	19.005126045472	46.0004176805675	0	9.99289104490174	5.10140752573972	12.462662452074	26.6461812278389	83.0100505533645	0	17.2485354998517	19.5273774654065	11.3747725493671	17.2485354998517	11.6009398902325	43.4440639776212	4.79453718407182	0	23.589565435468	71.9619217819689	5.02263331374133	10.9029249320811	0	85.28	0	4.79453718407182	0	6.04184082914796	28.691990436519	45.526380773729	5.00891252395453	27.5262361954457	60.6636706846161	15.4021746506933	25.8115287516327	16.433612172891	6.1308307747633	16.3676643624421	11.114084524834	5.14146698207594	1.53856216944696	18.8645186377932	3.00452992257837	0	4.68250823095301	0.178571428571429	37	1	8	0	1	1	3	1	4	7	1	9	8	0	0	0	5	5.96510000000001	144.3737	5.83564714421556
CHEMBL1224509	COc1cc(C2CC(c3cccc(O)c3)=NN2C(C)=O)cc(OC)c1OC	12.1878798185941	-0.311523053665911	12.1878798185941	0.153528657790022	0.874642987967342	370.405	348.229	370.152871804	142	0	0.239640582242144	-0.507943102777005	0.507943102777005	0.239640582242144	1.11111111111111	1.77777777777778	2.2962962962963	16.5300486875183	9.97265205607563	2.32584444336242	-2.2232901059399	2.42680143295476	-2.23997939755101	6.02931408012852	-0.130109817035785	2.02585892764532	868.685963572007	19.5516772849483	15.7231926138693	15.7231926138693	12.9770955080865	8.44680529439354	8.44680529439354	6.13920503674421	6.13920503674421	4.48420245698869	4.48420245698869	3.21385428458149	3.21385428458149	-3.22	1471362.46555744	18.5675013316112	7.57086606838342	3.53106762023175	157.323886804264	19.3171162562409	5.74951183328391	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	12.1327341369232	29.8289197655434	18.9080103143136	33.0829184557513	24.1116534403127	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	47.5251053941637	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	43.06369727475	4.79453718407182	0	30.5133026351586	41.4996099365094	0	0	0	80.59	0	9.90106457891253	0	17.6985323917834	23.6693571227777	16.8385879861647	11.9326497236452	39.5284938292174	18.1991012053848	5.10140752573972	14.2105888614001	16.212761509958	0	12.1878798185941	15.674465993004	2.3144874601075	1.49747814523473	10.1660778293309	0.501657454648526	1.47211624464601	4.63974221114286	0.3	27	1	7	0	1	1	2	0	2	6	1	7	5	0	0	0	3	3.1156	100.6198	5.70000050388302
CHEMBL1684759	COc1cc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc(OC)c1OC	12.4339186507937	-0.259097694633409	12.4339186507937	0.12130703052826	0.625338353692751	404.466	380.274	404.173607248	154	0	0.239640584693939	-0.492703234150373	0.492703234150373	0.239640584693939	0.966666666666667	1.63333333333333	2.26666666666667	16.5300185794107	9.94472376935172	2.32980680854566	-2.22341550969496	2.42956705962666	-2.23998386577594	6.1180119121769	-0.130109754708367	1.78942703630235	1108.75413886204	21.2503478976976	17.5080298259382	17.5080298259382	14.5664119055635	9.72319849664356	9.72319849664356	7.11558569501569	7.11558569501569	5.40536293912206	5.40536293912206	3.99373041984789	3.99373041984789	-3.54	9407691.77467684	19.7624668057624	8.06476767016192	3.34281492648588	175.211317583803	14.2105888614001	0	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	42.4645694792313	28.4686340575498	18.9080103143136	33.0829184557513	19.005126045472	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	65.7242065995485	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	37.9571698799093	4.79453718407182	0	30.5133026351586	59.6987111418942	0	10.7724484289296	0	60.36	0	4.79453718407182	0	11.9490205584995	23.6693571227777	27.6110364150943	11.9326497236452	21.3293926238326	30.331835342308	24.2654682738464	19.3119963871399	16.425534598513	0	12.4339186507937	8.50664572418856	2.78586117934828	1.49836247988891	17.8368121968907	0.589508928571428	1.52830168178382	4.72838789335498	0.25	30	0	6	0	1	1	3	0	3	5	0	6	5	0	0	0	4	4.56320000000001	116.461	5.96257350205938
CHEMBL1684761	COc1cc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)ccc1O	12.2298358371126	-0.230584845049131	12.2298358371126	0.072978870943337	0.759369746372023	360.413	340.253	360.1473925	136	0	0.239640567332206	-0.504254590045696	0.504254590045696	0.239640567332206	1.14814814814815	1.92592592592593	2.7037037037037	16.4740587989961	9.9469327702461	2.3194722923875	-2.20733279497423	2.37342623255862	-2.23830641925952	6.11783472943993	-0.13010486208121	1.7667625727334	1053.11217536611	18.9658908473214	15.2160971097	15.2160971097	13.079718698119	8.80539375633528	8.80539375633528	6.58819866629067	6.58819866629067	4.92208499519199	4.92208499519199	3.60146074132571	3.60146074132571	-3.34	2222485.14734946	17.092841331113	6.75882793456941	3.01277986027467	157.048576648192	9.84339034864076	0	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	48.5309365476929	28.4686340575498	18.9080103143136	18.8633233731962	14.6379275327126	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	71.7905736680101	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	28.844102192195	4.79453718407182	0	30.5133026351586	65.7650782103558	0	10.7724484289296	0	62.13	0	9.90106457891253	0	17.6985323917834	12.1703334562099	27.6110364150943	19.0424472649227	18.1991012053848	24.2654682738464	23.3005087311246	4.73686295380005	5.21919811888382	0	12.2298358371126	18.2820423806783	2.7828443090199	0.333989482105464	19.1977639953718	0.598727324263038	1.51407226316452	1.50819295606723	0.181818181818182	27	1	5	0	1	1	3	0	3	4	1	5	3	0	0	0	4	4.2516	105.0218	5.67162039656126
CHEMBL1684638	COc1cc(C2CC(c3ccccc3)=NN2C(C)=O)cc(OC)c1OC	12.1703258062484	-0.225544217687075	12.1703258062484	0.116034396783405	0.825518642449873	354.406	332.23	354.157957184	136	0	0.239640582182094	-0.492703234150373	0.492703234150373	0.239640582182094	1.03846153846154	1.65384615384615	2.15384615384615	16.5300077059233	9.97423614003067	2.32393736222333	-2.22327366978959	2.42555118388525	-2.239978774387	6.02625225464014	-0.130109119590216	2.01981423286614	807.954867659146	18.6814337969452	15.3533292875589	15.3533292875589	12.5832486579691	8.3125148941206	8.3125148941206	5.95490209249273	5.95490209249273	4.41183724054209	4.41183724054209	3.15897840525695	3.15897840525695	-3.02	1055718.9960205	17.7918264026754	7.47336747825749	3.22252866646218	152.529653052068	14.2105888614001	0	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	30.331835342308	23.2596371203172	13.3445588226166	33.0829184557513	19.005126045472	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	53.5914724626253	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	37.9571698799093	4.79453718407182	0	30.5133026351586	47.565977004971	0	0	0	60.36	0	4.79453718407182	0	11.9490205584995	23.6693571227777	16.8385879861647	11.9326497236452	21.3293926238326	42.4645694792313	5.10140752573972	14.2105888614001	16.2620234475154	0	12.1703258062484	6.07364032186949	2.76168936864869	1.51577065252435	13.3757937054528	0.613324121315193	1.51629062736206	4.71114194906358	0.3	26	0	6	0	1	1	2	0	2	5	0	6	5	0	0	0	3	3.41	98.955	5.46980030179692
CHEMBL1684637	COc1cc(C2CC(c3ccccc3)=NN2C(C)=O)ccc1O	11.9662429925674	-0.197031368102797	11.9662429925674	0.076688101293982	0.947277923496912	310.353	292.209	310.131742436	118	0	0.239640564820362	-0.504254590045696	0.504254590045696	0.239640564820362	1.26086956521739	2	2.65217391304348	16.4740535930544	9.97853679828378	2.31293878029044	-2.20717347238412	2.36302122137078	-2.23830186071455	6.02594755643414	-0.13010422442483	1.95638731169479	756.116944361751	16.396976746569	13.0613965713208	13.0613965713208	11.0965554505246	7.39471015381232	7.39471015381232	5.4275150637677	5.4275150637677	3.92855929661203	3.92855929661203	2.76670872673477	2.76670872673477	-2.82	247795.225568978	15.0902100121882	6.12159059454645	2.90030384773103	134.366912116457	9.84339034864076	0	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	36.3982024107697	23.2596371203172	13.3445588226166	18.8633233731962	14.6379275327126	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	59.6578395310869	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	28.844102192195	4.79453718407182	0	30.5133026351586	53.6323440734326	0	0	0	62.13	0	9.90106457891253	0	17.6985323917834	12.1703334562099	16.8385879861647	19.0424472649227	18.1991012053848	30.331835342308	5.10140752573972	4.73686295380005	5.16153950411662	0	11.9662429925674	15.7335266267256	2.75867249832032	0.347184500470937	14.7394586835857	0.622542517006803	1.50206120874276	1.50210480179726	0.222222222222222	23	1	5	0	1	1	2	0	2	4	1	5	3	0	0	0	3	3.0984	87.5158	5.12147820449879
CHEMBL1684774	COc1cc(C2CC(c3ccco3)=NN2C(C)=O)cc(OC)c1OC	12.0779851662887	-0.271938775510205	12.0779851662887	0.152492730116738	0.833508513875539	344.367	324.207	344.13722174	132	0	0.239642308185472	-0.492703234150246	0.492703234150246	0.239642308185472	1.2	1.88	2.36	16.5300798468926	9.99520687625482	2.33335294727807	-2.22276213743709	2.42575418169938	-2.23997379804013	6.00528670457604	-0.130109000923308	2.01844599721468	772.797801276422	17.9743270157587	14.6068770396435	14.6068770396435	12.0832486579691	7.79699949848656	7.79699949848656	5.56617810890167	5.56617810890167	4.11042421590908	4.11042421590908	2.94548893474736	2.94548893474736	-2.96	695219.854300717	16.8823980000055	6.88197316569713	3.0461060663859	145.323982316144	18.6277397984535	11.4719324216451	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	0	29.8289197655434	13.3445588226166	33.6343964486196	23.4222769825253	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	41.8523301800569	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	37.9571698799093	4.79453718407182	0	30.710098562336	40.0471897322786	0	0	0	73.5	0	4.79453718407182	0	11.9490205584995	29.4296045416522	11.2751364944677	11.9326497236452	33.6589226879333	18.1991012053848	5.10140752573972	18.6277397984535	21.5926455132737	0	12.0779851662887	5.89211254409171	1.56384986247586	2.07722146111531	7.02226238237872	2.1194994330632	1.4856783824641	4.6687452548487	0.333333333333333	25	0	7	0	1	1	1	1	2	6	0	7	5	0	0	0	3	3.003	91.221	5.01547268665621
CHEMBL1684777	COc1cc(C2CC(c3ccco3)=NN2C(C)=O)ccc1O	11.8739023526077	-0.243425925925927	11.8739023526077	0.060924403712102	0.945285429711636	300.314	284.186	300.111006992	114	0	0.239642290823046	-0.504254590045696	0.504254590045696	0.239642290823046	1.45454545454545	2.27272727272727	2.90909090909091	16.474103231293	10.0012975834374	2.32339095649887	-2.20657808702582	2.36365259266534	-2.23829738309822	6.00493912122882	-0.130104104743843	1.95246362115614	721.75196616824	15.6898699653825	12.3149443234054	12.3149443234054	10.5965554505246	6.87919475817829	6.87919475817829	5.03879108017665	5.03879108017665	3.62714627197902	3.62714627197902	2.55321925622518	2.55321925622518	-2.76	163076.64685668	14.188801429985	5.55491357644177	2.43185647989279	127.161241380533	14.2605412856941	11.4719324216451	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	6.06636706846161	29.8289197655434	13.3445588226166	19.4148013660646	19.0550784697659	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	47.9186972485185	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	28.844102192195	4.79453718407182	0	30.710098562336	46.1135568007402	0	0	0	75.27	0	9.90106457891253	0	17.6985323917834	17.9305808750844	11.2751364944677	19.0424472649227	30.5286312694855	6.06636706846161	5.10140752573972	9.1540138908534	10.4908884217267	0	11.8739023526077	15.50922107117	1.56240551776266	0.927166950113379	8.39225380891822	2.11894144539256	1.4714489638448	1.48710480179726	0.25	22	1	6	0	1	1	1	1	2	5	1	6	3	0	0	0	3	2.6914	79.7818	4.88840147511961
CHEMBL3942909	COc1cc(C2CCCCc3c2ccc2c3ccn2C)cc(OC)c1OC	5.59466101352285	0.334085411942555	5.59466101352285	0.334085411942555	0.605759168890524	365.473	338.257	365.199093724	142	0	0.20277449423807	-0.492704264517393	0.492704264517393	0.20277449423807	0.925925925925926	1.66666666666667	2.33333333333333	16.5299508805708	9.84982061027292	2.2485385476066	-2.21643273629893	2.44559484455601	-2.04890684418889	5.85105574017368	0.323208405453023	1.8916482137159	948.154180631306	18.9658908473214	16.5418374759651	16.5418374759651	13.1725650554462	9.5426811491616	9.5426811491616	7.24982809765368	7.24982809765368	5.84950923562923	5.84950923562923	4.48934981872526	4.48934981872526	-2.62	1995333.08495205	17.7768917291524	7.18177908678844	2.93139060214973	160.208577329467	18.7776885091915	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	12.4871886913876	60.2182876177155	30.0653465325327	21.3293926238326	14.2105888614001	10.9029249320811	0	4.56709964779136	7.04767198267719	31.6011925378654	21.3293926238326	53.2190333890121	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	25.896492271624	13.4684936056032	0	41.8707253900304	36.5286789139211	0	10.9029249320811	0	32.62	0	0	0	0	11.6674178794453	24.3406669124198	40.4349226530241	21.3293926238326	0	48.1434505443897	14.2105888614001	18.8950467006004	0	0	1.38364969135802	5.45097022000567	2.42480680247816	11.0413372123541	6.85926291252906	0	7.11159312734123	0.391304347826087	27	0	4	1	0	1	2	1	3	4	0	4	4	0	0	0	4	5.06240000000001	108.415	7.32790214206428
CHEMBL574883	COc1cc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)ccc1O	10.2176829528363	-0.064398148148148	10.2176829528363	0.064398148148148	0.337848049552141	404.465	384.305	404.1412445	150	0	0.160283456617618	-0.504254598402605	0.504254598402605	0.160283456617618	0.709677419354839	1.29032258064516	1.87096774193548	16.4836654234328	9.78216750320061	2.32072171950372	-2.31038078106923	2.52269398334297	-2.12779020042319	5.94655251066273	0.372457479672294	1.7418007673682	1383.404124425	20.9490185104468	17.0013144834617	17.0013144834617	15.2415147406675	10.3243545428318	10.3243545428318	7.86338037490527	7.86338037490527	6.19574859713606	6.19574859713606	4.7946264606364	4.7946264606364	-3.98	25894430.5998857	17.8425644418834	6.77852635773773	2.66746775782035	179.654297881569	14.5802533024408	11.4990236665678	11.4990236665678	0	0	0	0	0	0	0	66.7300377530777	51.3738166234026	17.0448090295554	7.10979754127753	14.5802533024408	21.5448968578592	0	0	0	5.91790604616139	7.10979754127753	107.685860502015	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	12.2163249361182	0	0	22.6082605212524	90.9955060269242	0	21.5448968578592	0	38.69	0	5.10652739484071	0	11.6674178794453	5.74951183328391	38.9618265705884	10.7724484289296	13.1761646097391	12.1327341369232	72.7964048215393	9.4737259076001	11.8911607930209	0	0	14.8841756147158	3.31717403628118	2.25431198559671	30.7409713051632	0	0	1.5788729318888	0.071428571428572	31	1	3	0	1	1	5	0	5	3	1	3	2	0	0	0	6	6.9931	123.5738	4.21395878975745
CHEMBL1928638	COc1cc(C=O)ccc1OCc1cn(C2C(=O)N(c3ccc(C)cc3)C2/C=C/c2ccccc2)nn1	13.3289879680992	-0.524142326428583	13.3289879680992	0.060135106786094	0.24858447773409	494.551	468.343	494.195405312	186	0	0.254563697987124	-0.492844629175827	0.492844629175827	0.254563697987124	0.972972972972973	1.75675675675676	2.48648648648649	16.5143323161042	9.92321163002728	2.48321197562409	-2.44912046307213	2.36894902388204	-2.60641216902196	6.047667387556	-0.128025351118557	1.36115553725715	1430.0593255623	25.777445635193	20.5212591704551	20.5212591704551	18.0672132433629	11.8687537918954	11.8687537918954	8.75573306537823	8.75573306537823	6.25171635315985	6.25171635315985	4.27800759355286	4.27800759355286	-4.72	335494090.040257	23.9956466488138	10.4931849630821	4.99387845388151	214.297033917162	14.3736356384506	18.5869704824909	17.5408644957158	0	5.90717972935151	0	9.58907436814364	4.68180293514519	0	5.09868180830104	65.3934462802509	42.8190240336957	11.2508377663806	19.3484819420386	19.0628002757437	23.9567466339985	0	14.9938698391011	0	25.6143008224995	12.009707272128	107.453550969926	0	11.4990236665678	14.3736356384506	5.68738627468356	11.4990236665678	0	40.3388484620077	11.4014191485847	6.92373719969062	33.2206604831592	85.0692684999863	0	6.07602010683388	0	86.55	6.04184082914796	9.58907436814364	0	18.5559025230124	22.7564031531133	23.1004497812071	7.10979754127753	33.9776574429936	73.6730810295129	10.3120669039559	9.4737259076001	12.7645289012726	0	26.1290508594864	8.46212614597671	4.06855485421424	0.872830694735596	22.0308502164137	6.51470485305003	2.14528559906107	1.51206787578973	0.172413793103448	37	0	8	0	1	1	3	1	4	7	0	8	9	0	1	1	5	4.65652	139.7015	4.07987667370928
CHEMBL4531197	COc1cc(CN(C)Cc2cn(C)c3ccc(C(=O)Nc4ccc(F)cc4)cc23)cc(OC)c1OC	13.1829150570956	-0.348154026780481	13.1829150570956	0.246214148463461	0.34751390790777	491.563	461.323	491.22203466	188	0	0.255182331879129	-0.492703773926936	0.492703773926936	0.255182331879129	0.944444444444444	1.61111111111111	2.22222222222222	19.1421480007035	10.0776598047645	2.16202577203362	-2.18918496432388	2.38196582602743	-2.1711080353301	6.06163224114477	0.102215438443628	1.5513574967334	1356.8214143587	25.8192619984499	21.093101080134	21.093101080134	17.320432100987	11.4487956302738	11.4487956302738	8.66406671134185	8.66406671134185	6.05352647188165	6.05352647188165	4.3624131621725	4.3624131621725	-4.04	121260398.853168	25.0648913698035	10.7010336915831	5.28377625012785	209.543313931445	24.0944771131978	5.8172208410459	11.4990236665678	5.74951183328391	5.90717972935151	0	9.6944469149223	4.39041504767482	0	0	0	72.7718785822257	48.487791064577	21.3293926238326	23.3955410931468	22.4974909361161	0	9.46700937864183	7.04767198267719	13.0895128118252	33.6938532105161	83.3017225039045	0	17.2485354998517	19.5273774654065	10.0778013223584	17.2485354998517	0	43.7512537145031	20.1371847945023	5.8172208410459	21.4848916591628	60.7941471877676	0	10.9029249320811	0	64.96	0	9.18495223174664	0	11.7244005703974	41.5888860780574	22.029827915475	24.2654682738464	27.3957596922942	38.3608122392008	20.9806415542612	14.2105888614001	31.6222398814821	0	15.0224941281757	3.82493035239213	4.22352942777513	1.19390868391814	15.2383135966427	2.08136126042601	1.31436524093607	8.81219076158529	0.25	36	1	7	0	0	0	3	1	4	6	1	8	9	0	0	0	4	5.2275	138.5412	5.19044028536473
CHEMBL4218601	COc1cc(CN2C(=O)S/C(=C\c3ccc4[nH]c(-c5cc(OC)c(OC)c(OC)c5)nc4c3)C2=O)cc(OC)c1OC	13.2555127550599	-0.389825548270298	13.2555127550599	0.050861309068458	0.236086279415585	591.642	562.41	591.167535888	218	0	0.293368252661976	-0.492703439639385	0.492703439639385	0.293368252661976	0.785714285714286	1.35714285714286	1.9047619047619	32.1666676292981	10.1330395359824	2.35110040948478	-2.16665098185395	2.41768076881825	-2.27092371852086	8.18015293263902	-0.122660684980315	1.40870681405662	1664.19006144422	29.9655263683919	23.8945707398782	24.711067320806	20.3282933584867	12.6797247603732	13.496221341301	9.07745545427972	10.0706468576408	6.68183271388498	7.58922443718929	4.66405790037389	5.50235141162519	-4.84	3196677092.13403	28.6801763059798	11.9506410230636	5.27887559658894	245.862252810668	33.4051562437475	5.82440449799993	22.9980473331356	11.4990236665678	11.1463914425238	0	14.4889840989941	4.98397852094721	0	0	6.06636706846161	65.3630104503886	5.563451491697	65.1420796027003	38.0102520909439	40.0176979339813	0	14.8678667727449	0	6.54475640591258	42.6587852476652	58.4966089765153	0	45.8849269894004	28.4211777228003	4.79453718407182	34.4970709997034	11.7618849493911	68.6730434629339	11.3392935899844	0	11.126902983394	47.3697059931213	0	28.4972775317633	0	121.44	0	9.58907436814364	0	17.6911478484364	56.3067642209067	28.4054886504014	26.2293023546831	39.5381468675897	30.331835342308	4.98397852094721	33.4051562437475	32.5121230117138	0.886030048315193	35.6313486833451	-0.369874256436687	3.61089309427404	3.02594149809758	12.6187043355709	1.68781652070072	0.050861309068458	9.17948908868419	0.233333333333333	42	1	11	0	1	1	3	1	4	10	1	12	10	0	1	1	5	5.51800000000001	158.7977	4.98970004336019
CHEMBL1940435	COc1cc(Cc2c(-c3cccs3)[nH]c3ccccc23)cc(OC)c1OC	5.51777874884522	0.612182355967078	5.51777874884522	0.612182355967078	0.480086400256889	379.481	358.313	379.124214532	138	0	0.202774110220954	-0.492704456371946	0.492704456371946	0.202774110220954	0.888888888888889	1.62962962962963	2.25925925925926	32.1334741290892	9.99983628397859	2.17526708566242	-2.1415950792308	2.40257846686153	-1.97843409062884	7.1307685217889	0.323639810129297	1.85462987749756	1041.55385503241	18.8027541405049	15.5362523657486	16.3527489466764	13.2450447005176	8.67144310273174	9.55109591398663	6.21180350094134	7.15949769394021	4.68662027046386	5.57397867662108	3.45636759937541	4.20932806824101	-2.92	2840012.64714776	17.4916497101427	7.36757952875188	3.14781418916099	161.877183900893	19.1945673823474	0	11.4990236665678	5.74951183328391	0	0	0	0	0	11.3367858779347	24.2654682738464	40.7724340277063	17.3237465550071	31.9004678123824	14.2105888614001	22.2397108100158	0	4.98397852094721	0	6.42082162292601	21.3293926238326	65.0379023015528	0	27.8196106884015	14.2105888614001	0	17.2485354998517	11.3367858779347	26.3133711447798	6.42082162292601	0	11.126902983394	53.9109993181588	0	21.4740001206308	0	43.48	0	0	0	0	17.2485354998517	17.5009738322393	21.5207508947116	32.6661785017673	12.1327341369232	46.7622437021828	14.2105888614001	16.4823821965272	1.73673268233423	4.82003598198539	3.332406599016	4.67840327643403	1.95359880217519	16.6668202632037	0.757897770219199	0	4.90505576143834	0.181818181818182	27	1	4	0	0	0	2	2	4	4	1	5	6	0	0	0	4	5.513	110.5157	5.69897000433602
CHEMBL4295191	COc1cc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccccc32)cc(OC)c1	12.7234728104587	-1.12336963313827	12.7234728104587	0.211891863214014	0.415801168205338	469.544	450.392	469.076612708	164	0	0.323207466916259	-0.496612992477858	0.496612992477858	0.323207466916259	1.1875	1.875	2.53125	32.1811994502906	10.1584869269714	2.33435913908055	-2.11505855650245	2.33027734344726	-2.32783386137225	8.26385848122358	-0.139805104077424	1.76650378291545	1245.43481796016	22.8276981668872	17.2713598406731	18.9043530025286	15.3885804484089	9.53692684096945	10.761671712361	6.92736955974339	8.60313514893954	4.86315377356336	6.24093203465878	3.39952642773723	4.62394506665748	-3.37	19299898.5751557	21.8466441153037	9.01140247353137	4.32060468607198	192.984078943779	19.1473529502322	28.1887186560393	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	36.112492529361	29.8289197655434	18.6871435812081	30.1581330316776	24.1693276705845	57.2861990373665	0	14.450987899589	0	6.54475640591258	20.7643514884676	58.7575619828182	0	11.4990236665678	9.4737259076001	0	11.4990236665678	23.9797583924378	56.5188858857597	16.1338307740562	0	11.3878559896969	47.3697059931213	0	17.1094215420664	0	93.89	18.4212414232159	9.58907436814364	0	4.32053408555897	28.7733210843704	33.2586476071711	0	26.3619822578506	40.965302058561	4.98397852094721	26.7981267454875	12.9485275607209	6.26352056062183	29.8854813692262	9.05525990313598	2.59130192879111	0.328105623060808	13.2737006632214	1.65134400982615	-0.016510200864562	3.18593524892698	0.181818181818182	32	1	8	0	1	1	2	1	3	8	1	10	7	0	1	1	4	3.3876	125.8958	5.19586056766465
CHEMBL3884287	COc1cc(Cn2cc(COc3cccc(/C=C4\C(=O)Nc5ccccc54)c3)nn2)cc(OC)c1	12.3940461314569	-0.108526346266103	12.3940461314569	0.108526346266103	0.385497578327226	468.513	444.321	468.179755248	176	0	0.255885999300007	-0.496612983308634	0.496612983308634	0.255885999300007	0.942857142857143	1.74285714285714	2.54285714285714	16.4802659345049	10.039482187409	2.22741759435234	-2.0789341904737	2.32717004076733	-2.03073663027185	6.34426173891844	-0.110328821213715	1.25529429492756	1387.57398558631	24.2000953660034	19.3944010101936	19.3944010101936	17.1060193836232	11.0736022167397	11.0736022167397	8.04725860074166	8.04725860074166	5.60777597036827	5.60777597036827	3.92695290044063	3.92695290044063	-4.59	152420886.049848	22.2145297315202	9.72316787638764	5.0100970095355	202.309201331236	19.5273774654065	29.5493454592131	0	0	5.90717972935151	0	4.79453718407182	4.68180293514519	0	5.09868180830104	35.5452204379629	47.5347584325359	22.8903093649114	26.9611950600807	19.005126045472	23.2436906409382	0	14.9938698391011	0	13.1516383704255	19.5363836865614	95.3111637946303	0	17.2485354998517	19.5273774654065	5.68738627468356	17.2485354998517	0	35.1206446510077	17.9461755544973	0	22.3842824699395	72.9268813246908	0	11.6491246369032	0	87.5	0	4.79453718407182	0	12.5140616938644	23.5613007641142	33.8767644163424	0	18.9013980177002	79.0029014315247	15.6288555079622	14.2105888614001	18.346234018999	0	12.3940461314569	11.3066824644252	4.91677353400214	2.00815212022514	20.9498712310735	3.71258961722172	0.789614228315458	3.24270332094754	0.148148148148148	35	1	8	0	1	1	3	1	4	7	1	8	8	0	0	0	5	4.4153	132.3867	4.49935193662809
CHEMBL3805065	COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	13.5156783126219	-0.272338409129083	13.5156783126219	0.272338409129083	0.185170859984837	545.592	514.344	545.216200332	208	0	0.202916153003924	-0.492690995921962	0.492690995921962	0.202916153003924	0.75	1.275	1.775	16.5365042841052	10.0380346250731	2.21359303082082	-2.13751088755626	2.41983068399323	-1.9997445548098	6.08363123016793	0.104254665307139	1.72817719412896	1463.22385326431	28.6476891231961	23.1803684545225	23.1803684545225	19.4681200131806	12.2032146610531	12.2032146610531	8.3414518196211	8.3414518196211	6.08803322968784	6.08803322968784	4.1660320589671	4.1660320589671	-5.12	1128292798.93026	27.9025142700397	12.6168763051771	5.6538161882621	232.197450852728	33.7379663268066	5.69392799484846	28.7812922795006	11.4990236665678	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	18.1991012053848	24.2654682738464	41.8563904715712	53.9096230140458	33.2157149068721	11.4706312210485	0	9.78048474344623	0	0	47.9755738516715	78.6335736761189	0	51.4418367609325	33.7379663268066	5.68738627468356	34.4970709997034	0	58.2225149374763	0	0	10.3579886757688	73.0701221844219	0	16.944765761229	0	102.3	0	4.79453718407182	0	5.78324494636494	57.0052882526294	5.68738627468356	48.7348053544991	41.3440696704252	30.331835342308	5.31678860400633	33.5198595311013	34.3383168000946	0	13.5156783126219	7.84609505467651	2.89192409935636	2.50685003606908	16.5236058859722	4.66550501276421	0	9.21202479844525	0.2	40	1	10	0	0	0	3	1	4	10	1	10	12	0	0	0	4	5.3994	151.8472	4.85078088734462
CHEMBL3805490	COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC	13.2116964987029	-0.211043713781809	13.2116964987029	0.211043713781809	0.228496122128899	489.959	465.767	489.145533928	178	0	0.202916153003924	-0.492633550866899	0.492633550866899	0.202916153003924	0.942857142857143	1.6	2.2	35.4956921393645	10.0538006137756	2.17345713943008	-2.13453318867948	2.39516121406725	-1.99060803445889	6.30203652411081	0.104257707677644	1.63571507324637	1323.86145413105	24.7858818036303	19.4882885945194	20.2442175405378	17.0327384007523	10.721746257137	11.0997107301462	7.43432978744562	7.87076556791761	5.26752731438759	5.51950362972708	3.55598445445795	3.6819726121277	-4.23	108211169.879259	23.9123932507252	10.7981181691509	5.30731555931768	208.065255047899	19.5273774654065	5.69392799484846	17.2822686129328	5.74951183328391	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	41.9327752325406	24.2654682738464	46.8790237853125	32.5802303902132	19.005126045472	23.071571111281	0	9.78048474344623	0	0	26.6461812278389	95.7889411267835	0	34.1933012610807	19.5273774654065	5.68738627468356	17.2485354998517	11.6009398902325	36.8931223136438	0	0	10.3579886757688	85.2028563213451	5.02263331374133	16.944765761229	0	74.61	0	4.79453718407182	0	5.78324494636494	39.2159345748221	11.2508377663806	6.07602010683388	62.6734622942577	42.4645694792313	10.4154704123074	25.8115287516327	17.7949645350125	6.05381784621987	13.2116964987029	8.38305540308865	3.32707139133464	1.28248937323946	20.3486683322261	4.74489660839423	0	4.6311177895595	0.111111111111111	35	1	7	0	0	0	3	1	4	7	1	8	9	0	0	0	4	6.02700000000001	137.2012	5.00086945871263
CHEMBL3806062	COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc(OC)c1OC	13.4775563634085	-0.362442360304238	13.4775563634085	0.271807602670698	0.255162619623146	473.504	449.312	473.175084468	178	0	0.202916153003924	-0.492633550866899	0.492633550866899	0.202916153003924	0.942857142857143	1.6	2.2	19.1421475519746	10.0524006230677	2.17421521673803	-2.13452867921291	2.39502326662993	-1.99097373112145	6.08182569065333	0.104257277729328	1.63571507324637	1323.86145413105	24.7858818036303	19.4882885945194	19.4882885945194	17.0327384007523	10.721746257137	10.721746257137	7.43432978744562	7.43432978744562	5.26752731438759	5.26752731438759	3.55598445445795	3.55598445445795	-4.59	108211169.879259	23.5642443699455	10.5608185604706	5.16445856426977	201.927524223944	19.5273774654065	11.5111488358944	17.2822686129328	5.74951183328391	0	0	4.79453718407182	9.07221798282	5.09868180830104	0	18.1991012053848	36.3982024107697	41.8563904715712	32.5802303902132	23.3955410931468	11.4706312210485	0	9.78048474344623	0	0	26.6461812278389	96.5835286540881	0	34.1933012610807	19.5273774654065	10.0778013223584	17.2485354998517	0	36.8931223136438	0	5.8172208410459	10.3579886757688	85.2028563213451	0	16.944765761229	0	74.61	0	9.18495223174664	0	11.6004657874108	39.7567527527777	5.68738627468356	45.7381017574101	35.1441147806047	30.331835342308	10.4154704123074	14.2105888614001	31.1619981360753	0	13.163685524766	7.66177088421146	2.90910891827958	0.802316633746507	18.7832742307305	4.59723285667956	0	4.58727948217772	0.111111111111111	35	1	7	0	0	0	3	1	4	7	1	8	9	0	0	0	4	5.51270000000001	132.1492	5.31069114087638
CHEMBL3805521	COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(OC)c1OC	13.170822870445	-0.1796519904258	13.170822870445	0.1796519904258	0.270041533163824	455.514	430.314	455.18450628	172	0	0.202916153003924	-0.492633550866899	0.492633550866899	0.202916153003924	0.882352941176471	1.5	2.08823529411765	16.5300379796491	10.0544890353118	2.17048219273472	-2.13452299311883	2.39490345714837	-1.99040636399849	6.08178520180652	0.104257745259948	1.62375111136116	1273.2170752551	23.9156383156272	19.1876743906998	19.1876743906998	16.6388915506349	10.6220804181094	10.6220804181094	7.29346216639926	7.29346216639926	5.19709471227341	5.19709471227341	3.54424869400144	3.54424869400144	-4.52	76570411.8473618	22.6660273241282	10.3975862044959	4.78166177698526	197.761988821018	19.5273774654065	5.69392799484846	17.2822686129328	5.74951183328391	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	48.5309365476929	12.1327341369232	41.8563904715712	32.5802303902132	19.005126045472	11.4706312210485	0	9.78048474344623	0	0	26.6461812278389	96.8326748815038	0	34.1933012610807	19.5273774654065	5.68738627468356	17.2485354998517	0	36.8931223136438	0	0	10.3579886757688	91.2692233898068	0	16.944765761229	0	74.61	0	4.79453718407182	0	5.78324494636494	34.1933012610807	11.2508377663806	6.07602010683388	50.5407281573345	60.6636706846161	5.31678860400633	19.3092706697012	17.8240843345527	0	13.170822870445	7.79667365339995	3.53840157991621	1.34404315133628	22.8663930787993	4.80893064999441	0	4.65065068155617	0.111111111111111	34	1	7	0	0	0	3	1	4	7	1	7	9	0	0	0	4	5.37360000000001	132.1912	5.22694530663574
CHEMBL516491	COc1cc(NC(=O)[C@H]2CSC(c3ccccc3)=N2)cc(OC)c1OC	12.6009173437894	-0.435835564163938	12.6009173437894	0.168792517006802	0.843203525956306	372.446	352.286	372.11437812	136	0	0.249589313214013	-0.492633537498066	0.492633537498066	0.249589313214013	1.07692307692308	1.73076923076923	2.30769230769231	32.1665744001687	10.1951810610904	2.2604281349726	-2.14917844134602	2.39658499524737	-2.2606153083628	8.14331321649849	-0.116346433398847	1.77243950979408	798.538875221803	18.5182970901287	14.8143639825228	15.6308605634506	12.6557283030405	8.02815398560409	9.01375254525757	5.53034525008855	6.53905204908369	3.90666630995545	5.00361936969422	2.62567657531543	3.67185001113347	-2.67	1182202.17720735	18.1310019811134	8.1392269651338	3.77426180807692	156.107713456206	19.5273774654065	6.04184082914796	11.4990236665678	11.6566915626354	0	0	9.78694191670749	0	0	11.7618849493911	30.331835342308	0	29.1364255100506	26.3731096104241	19.005126045472	28.4001679400177	0	0	4.99240473263567	6.04184082914796	32.3990348345857	48.0280209709283	0	17.2485354998517	19.5273774654065	5.68738627468356	17.2485354998517	11.7618849493911	44.0749837756703	4.79453718407182	0	5.563451491697	47.4569742118669	0	0	0	69.15	6.04184082914796	4.79453718407182	0	5.90717972935151	28.6887753812821	10.6071684782885	21.3293926238326	23.8946190863143	30.331835342308	10.309193336642	14.2105888614001	15.9199075708227	1.58362799601526	17.154575223608	3.76656936861573	1.59578431622624	1.88877355761687	12.8188632805979	0	0	4.60523201983069	0.263157894736842	26	1	6	0	1	1	2	0	2	6	1	7	6	0	0	0	3	3.2131	103.9527	4.87942606879415
CHEMBL3618277	COc1cc(NC(=O)c2csc(-c3c[nH]c4ccc(F)cc34)n2)cc(OC)c1OC	13.6389535745596	-0.390930755018056	13.6389535745596	0.244911842823549	0.465559982733407	427.457	409.313	427.100205276	154	0	0.274657454846684	-0.492633536189048	0.492633536189048	0.274657454846684	1.1	1.83333333333333	2.5	32.13348168791	10.1570508111561	2.17777629105633	-2.13868926900215	2.39805492752622	-2.12319608615209	7.13039544634756	0.10181744896835	1.61164242674477	1209.19765536805	21.2503478976976	16.4078714051559	17.2243679860836	14.5327384007523	8.87602350382761	9.7556763150825	6.29829383287583	7.15639668473385	4.53362119177876	5.40919338878117	3.11990660433423	3.94981162021805	-3.59	9557896.48328234	19.714586945737	8.03453324698353	3.54725502050667	174.973751568418	24.5113559863537	16.5187725327471	11.4990236665678	5.74951183328391	5.90717972935151	0	4.79453718407182	9.37439356862203	0	11.3367858779347	0	18.1991012053848	45.8634031774638	21.3293926238326	23.3955410931468	33.8342768140509	0	9.96795704189442	0	0	26.6461812278389	53.4198905202814	0	27.8196106884015	19.5273774654065	10.0778013223584	17.2485354998517	11.3367858779347	37.2045293950785	0	5.8172208410459	10.4884651789203	41.908741684387	0	21.4740001206308	0	85.47	5.90717972935151	9.18495223174664	0	11.5111488358944	33.3297696858528	11.0801522093133	44.7989126386906	29.7760075474638	0	15.2847456459007	14.2105888614001	29.5395864676544	1.30446888792758	20.2332598326163	5.76134636837059	2.24914859890822	0.55319582613955	7.7666197007984	1.75379523825141	0	4.50524574600017	0.142857142857143	30	2	7	0	0	0	2	2	4	6	2	9	6	0	0	0	4	4.7086	113.4159	4.05060999335509
CHEMBL404531	COc1cc(NC(=O)n2cc(-c3ccc(O)cc3)n(-c3cc(OC)c(OC)c(OC)c3)c2=O)cc(OC)c1OC	13.7959612081875	-0.744913916183757	13.7959612081875	0.046304549375507	0.314973850200464	551.552	522.32	551.190379508	210	0	0.341062398948622	-0.507966229527563	0.507966229527563	0.341062398948622	0.725	1.2	1.65	16.5367346777659	10.1305248606803	2.22936306657728	-2.15263040300647	2.40918291632454	-2.31392257847062	5.92143529263891	0.252423810291591	1.8791995917313	1539.79620588482	28.9739625368291	22.8037795329174	22.8037795329174	19.2894872182265	11.8517659972849	11.8517659972849	8.2769069849171	8.2769069849171	6.09521399267085	6.09521399267085	4.21016480795385	4.21016480795385	-5.26	841344974.059829	27.7661828273612	11.6404159580934	5.05958655412417	229.35444342655	38.8444937216473	5.74951183328391	22.9980473331356	11.4990236665678	0	11.7208579105415	4.56709964779136	14.156174015935	0	0	0	24.2654682738464	36.0257633371565	59.7274857918808	38.3222423017128	11.7185007870216	0	9.13419929558271	0	0	47.9755738516715	65.2120607015813	0	57.1913485942164	39.4277097250101	10.4819234587554	40.2465828329873	0	62.9306264504267	0	0	0	59.5223173033778	0	16.944765761229	0	131.64	11.7208579105415	14.6956017629844	0	5.74951183328391	57.129223035616	4.56709964779136	65.5554626039928	36.3982024107697	0	5.31678860400633	28.4211777228003	34.6360133104169	0	27.2298185069099	12.5064739222941	0.89316909019245	2.01343393373974	11.7316296581513	1.39406722411187	0	8.76206102085034	0.214285714285714	40	2	12	0	0	0	3	1	4	11	2	12	9	0	0	0	4	4.1434	147.3005	5.52287874528034
CHEMBL43	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	11.4946163185401	-3.36574489581186	11.4946163185401	0.439207818930041	0.487707925491079	393.468	374.316	393.114712468	142	0	0.229320979801349	-0.494499132261389	0.494499132261389	0.229320979801349	0.892857142857143	1.5	2.07142857142857	32.2331017208165	10.073481178462	2.12433163125436	-2.16264962168475	2.36529694728843	-2.09339675630813	7.91521259733736	0.416835471744125	1.85136726233704	1232.81679600329	19.7254038713152	15.4310597184413	16.247556299369	13.4428029049406	8.64802621031672	10.539437748375	6.43539186716471	8.18384706634845	4.35212074116426	4.95861381345837	3.18132095927701	3.73644025624526	-3.32	2381876.16838553	18.0624384376357	7.01152324077792	3.56536990371325	162.775404087909	10.0536515578064	5.74951183328391	0	10.0232911534076	0	0	4.72209486445209	13.4017755052761	0	0	36.3982024107697	24.2654682738464	16.8388154973912	41.4611269840721	13.154659938129	48.8912998416204	0	4.98397852094721	0	0	23.4044501932474	66.7300377530777	0	5.74951183328391	14.7757464222585	17.0621588240507	5.74951183328391	0	26.7673422300651	10.0232911534076	0	0	66.7300377530777	0	21.8058498641621	0	80.32	10.0232911534076	8.41779698432894	0	0	11.4368981079675	39.4363915970406	0	25.3088987466624	48.5309365476929	10.0388834684584	9.72084147474726	30.9337468111943	0	4.72902520727963	5.43244590891912	3.85813322544225	0.526504157218443	20.9747959124327	1.11198432588268	0	-1.81663554836918	0.095238095238095	28	2	6	0	0	0	3	1	4	5	2	7	5	0	0	0	4	4.5117	113.9922	5.48148606012211
CHEMBL3578238	COc1cc(Nc2n[nH]c3c2Cc2cc(OC)ccc2-3)cc(OC)c1	5.3232572456016	0.724123701107828	5.3232572456016	0.724123701107828	0.580381707255149	337.379	318.227	337.142641468	128	0	0.155878020319974	-0.496756991199894	0.496756991199894	0.155878020319974	0.92	1.64	2.32	16.4765445758186	10.1021674120412	2.24696095186898	-2.09645726478615	2.40747956829977	-1.96437001834279	5.80034811344005	0.39452670719617	1.66185831959511	911.408907378489	17.3885405781318	14.3431668632158	14.3431668632158	12.2113711957064	7.96152236305535	7.96152236305535	5.85196184447744	5.85196184447744	4.43029145809895	4.43029145809895	3.15743408273073	3.15743408273073	-3.15	945179.934934003	15.3819279864296	6.04995434201878	2.65239857005914	145.287288678176	19.5273774654065	17.2485354998517	5.81786277783503	0	0	0	5.09868180830104	0	5.09868180830104	0	0	23.7625526970818	41.4342120863884	27.0233206186811	14.2105888614001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	26.6461812278389	47.5251053941637	0	28.5059149863972	19.5273774654065	11.5052490525186	17.2485354998517	0	31.5267562404347	6.42082162292601	0	11.126902983394	36.3982024107697	0	11.2573794865455	0	68.4	0	0	0	0	0	46.4319856618418	11.126902983394	21.3293926238326	24.2654682738464	27.6468863575316	14.2105888614001	15.9690652267557	0	0	10.9416344639708	5.45179280045352	3.11896637343336	11.7624733792609	0.807344655454775	0	4.94872310067098	0.210526315789474	25	2	6	1	0	1	2	1	3	5	2	6	5	0	0	0	4	3.7503	96.2104	8.15490195998574
CHEMBL4648766	COc1cc(Nc2nc(Nc3ccc(Br)cc3)nnc2Cl)cc(OC)c1OC	6.15598501925853	0.120470232846225	6.15598501925853	0.120470232846225	0.513031067493747	466.723	449.587	465.020329184	146	0	0.248764686434144	-0.492633542601906	0.492633542601906	0.248764686434144	0.857142857142857	1.5	2.07142857142857	79.9187312592856	10.2212047730195	2.15019047047714	-2.14964179216466	2.40439475181742	-2.04191509430383	9.10299916595764	0.324482890421401	1.88475139411641	946.930049134394	20.0956473593183	15.2864162190477	17.6283417041808	13.5327384007523	8.0355767145217	9.20653945708828	5.44573501881218	6.71942363505419	3.67345736559668	4.45672231696192	2.39778147246695	2.78941394814957	-2.78	2087653.86280114	19.9671977049334	8.9395818310418	4.54565957100585	174.878989274319	24.8441660694128	0	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	27.5308837881819	24.2654682738464	27.9802262021228	21.3293926238326	14.2105888614001	50.6718583963705	0	15.1813421375493	0	0	31.9629698318453	46.0240317434949	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	27.5308837881819	36.5107347613819	0	0	0	40.8709219266021	5.15310981689279	0	0	90.42	0	0	0	5.15310981689279	34.7021238333568	10.160105790516	0	33.4621267607558	24.2654682738464	41.7448632435113	25.8115287516327	17.0105296521174	9.55050920561718	4.3864808122323	14.2015604345567	1.44217600834845	2.09598739073577	11.0490464067777	0	0	4.62482120072558	0.166666666666667	28	2	8	0	0	0	2	1	3	8	2	10	7	0	0	0	3	4.8005	111.6424	5.04624030826677
CHEMBL4640913	COc1cc(Nc2nc(Nc3ccc(C(C)=O)cc3)nnc2Cl)cc(OC)c1OC	11.3987080403696	-0.011302121507974	11.3987080403696	0.011302121507974	0.507936722649464	429.864	409.704	429.1203818	156	0	0.248764682301882	-0.492633542601906	0.492633542601906	0.248764682301882	0.9	1.53333333333333	2.06666666666667	35.4956972861695	10.1339436092101	2.15127805868073	-2.14979054564161	2.40436415224377	-2.04454708241466	6.31285538950889	0.101297541566754	1.85914206879402	1034.55763043694	21.6729976285079	16.8167000365023	17.5726289825208	14.4434220032753	8.80071862324902	9.17868309625825	6.0723784810189	6.43039156846922	4.12066213938618	4.37526157771318	2.65282877537606	2.78012849453956	-3.59	5103338.49266572	21.1268750536625	9.27176729355583	4.68948823753086	177.902847997515	24.8441660694128	0	28.2532412076606	11.6978511142704	0	0	4.79453718407182	0	4.98397852094721	10.1973636166021	11.6009398902325	31.1892054735371	29.0709581779873	21.3293926238326	19.005126045472	40.5251594447861	0	15.1813421375493	0	6.92373719969062	31.9629698318453	47.1147637193595	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	11.6009398902325	42.2939797077468	0	0	17.2817258754594	36.3982024107697	5.15310981689279	0	0	107.49	0	4.79453718407182	0	22.7025568220792	34.1867595409158	0	28.2531298235232	36.3982024107697	0	25.8149193455619	25.8115287516327	16.0304794418538	6.1595369527347	15.7650788988982	14.0550617654852	1.90923612323962	1.91029967429656	10.3560785128483	0	1.5096873452951	4.58231906312626	0.2	30	2	9	0	0	0	2	1	3	9	2	10	8	0	0	0	3	4.2406	113.9469	4.41307529185518
CHEMBL4638309	COc1cc(Nc2nc(Nc3ccc(C(N)=O)cc3)nnc2Cl)cc(OC)c1OC	11.1764858181474	-0.511302121507975	11.1764858181474	0.067942684636859	0.4922020170077	430.852	411.7	430.115630768	156	0	0.248764682367782	-0.492633542601906	0.492633542601906	0.248764682367782	0.933333333333333	1.56666666666667	2.1	35.4956972909274	10.1746655414255	2.15141104242328	-2.14976226467636	2.40432774188371	-2.10210418849269	6.31285367057628	0.10000581650307	1.85914206879402	1036.38543504937	21.6729976285079	16.3940503056919	17.1499792517104	14.4434220032753	8.58939375784383	8.96735823085306	5.88044303328213	6.23845612073245	3.99865367145803	4.25325310978503	2.58238715357433	2.70968687273783	-3.79	5103338.49266572	20.9317982415522	9.1389074314586	4.60636717228644	176.877796580131	30.577833546575	0	22.4699962612956	17.6050308436219	0	0	4.79453718407182	0	4.98397852094721	10.1973636166021	11.6009398902325	24.2654682738464	29.0709581779873	21.3293926238326	19.005126045472	40.6490942277727	0	15.1813421375493	5.73366747716219	0	31.9629698318453	47.1147637193595	0	17.2485354998517	30.577833546575	23.1409746081887	17.2485354998517	11.6009398902325	42.4179144907334	0	0	10.3579886757688	36.3982024107697	5.15310981689279	0	0	133.51	5.90717972935151	4.79453718407182	0	16.9193118757143	34.1867595409158	0	21.3293926238326	36.3982024107697	0	25.8149193455619	31.5451962287948	16.0048891640761	6.14564806384581	15.5181653186513	13.9364962296902	6.86064285767563	1.32975262214237	9.92240987379504	0	0	4.55977364790134	0.157894736842105	30	4	10	0	0	0	2	1	3	9	3	11	8	0	0	0	3	3.1369	112.4603	4.49281902273976
CHEMBL4648863	COc1cc(Nc2nc(Nc3ccc(C)cc3)nnc2Cl)cc(OC)c1OC	6.16218336636597	0.127970232846225	6.16218336636597	0.127970232846225	0.603563368890391	401.854	381.694	401.12546718	146	0	0.248764679471129	-0.492633542601906	0.492633542601906	0.248764679471129	0.821428571428571	1.46428571428571	2.03571428571429	35.4956971752327	10.2075724070849	2.15008279330704	-2.14971959021227	2.40425918116054	-2.04231919234818	6.31281809950911	0.324482883851887	1.88475139411641	941.278076404928	20.0956473593183	15.9084517460384	16.6643806920569	13.5327384007523	8.34659447801708	8.72455895102631	5.80486739776581	6.16288048521613	3.88080254126027	4.13540197958727	2.50145406029875	2.62875377946225	-3.26	2087653.86280114	19.5001664607072	8.6190191107595	4.34408163463278	167.376383783074	24.8441660694128	0	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	29.2971255188527	19.0564713366138	23.5075066862903	21.3293926238326	14.2105888614001	34.7419144984212	0	15.1813421375493	0	6.92373719969062	31.9629698318453	47.1147637193595	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	11.6009398902325	36.5107347613819	0	6.92373719969062	5.563451491697	36.3982024107697	5.15310981689279	0	0	90.42	0	0	0	5.15310981689279	34.7021238333568	11.2508377663806	0	33.4621267607558	31.1892054735371	25.8149193455619	25.8115287516327	16.0511868776059	6.16218336636597	4.3981995622323	14.2583717771493	2.6362035245252	2.13325504270122	11.3198797401111	0	2.01741366552791	4.63441755489224	0.210526315789474	28	2	8	0	0	0	2	1	3	8	2	9	7	0	0	0	3	4.34642	108.6794	4.84588047448415
CHEMBL4645176	COc1cc(Nc2nc(Nc3ccc(Cl)cc3)nnc2Cl)cc(OC)c1OC	6.14473616710059	0.106859121735114	6.14473616710059	0.106859121735114	0.566899346754856	422.272	405.136	421.070844764	146	0	0.248764689475903	-0.492633542601906	0.492633542601906	0.248764689475903	0.785714285714286	1.42857142857143	2	35.4967875659196	10.2212024727216	2.15022192288804	-2.14962208936978	2.40437823987023	-2.04186801301795	6.31382577274092	0.324482889518158	1.88475139411641	944.930049134394	20.0956473593183	15.2864162190477	16.7982741110846	13.5327384007523	8.0355767145217	8.79150566054015	5.44573501881218	6.24018388673448	3.67345736559668	4.18003311926317	2.39778147246695	2.6510693493002	-2.97	2087653.86280114	19.7822779597463	8.81229436619124	4.46541602402141	171.314707895559	24.8441660694128	0	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	23.201879780465	24.2654682738464	28.5301400000317	21.3293926238326	14.2105888614001	46.3428543886537	0	15.1813421375493	0	0	31.9629698318453	46.5739455414038	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	23.201879780465	36.5107347613819	0	0	0	36.3982024107697	10.1757431306341	0	0	90.42	0	0	0	11.1014490978793	33.7764178661116	5.68738627468356	21.3293926238326	36.3982024107697	0	25.8149193455619	37.4124686418652	16.0202622114432	12.0384609283002	4.36521345112119	14.7285097596617	1.37648271174606	2.0283535038355	10.5575340610987	0	0	4.6074055950157	0.166666666666667	28	2	8	0	0	0	2	1	3	8	2	10	7	0	0	0	3	4.6914	108.9524	5.01727661233146
CHEMBL4640167	COc1cc(Nc2nc(Nc3ccc4[nH]ccc4c3)nnc2Cl)cc(OC)c1OC	6.20072467167495	0.120730006508777	6.20072467167495	0.120730006508777	0.395762270994795	426.864	407.712	426.120716148	154	0	0.24876502605949	-0.492633542601906	0.492633542601906	0.24876502605949	0.866666666666667	1.63333333333333	2.33333333333333	35.4956972833531	10.2106573996212	2.15137242860542	-2.14975896334595	2.4046687387089	-2.04224726441009	6.31286409818111	0.324482877379814	1.61711626538452	1171.34943548362	21.087211190881	16.4858020152281	17.2417309612465	14.6052180458237	8.92394474720671	9.30190922021594	6.21854253236063	6.57655561981095	4.38252970310725	4.63712914143425	2.99560459258884	3.12290431175234	-3.72	9553556.51698027	19.5901316850309	8.33689779091322	3.87414211750341	176.902266621427	29.82814459036	0	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	11.6009398902325	24.2654682738464	40.6072751899845	21.3293926238326	14.2105888614001	45.6448394305022	0	20.1653206584965	0	0	31.9629698318453	47.7481557992755	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	11.6009398902325	41.4947132823291	0	0	0	42.5950459823827	5.15310981689279	10.9029249320811	0	106.21	0	0	0	5.15310981689279	34.7021238333568	16.5903112067646	0	33.4621267607558	30.4623118454595	30.7988978665092	25.8115287516327	16.0978419604149	6.20072467167495	7.5887594234312	15.4367358792247	2.49722799481735	2.09873744281725	11.3409305602334	1.88315440626865	0	4.63366543889545	0.15	30	3	9	0	0	0	2	2	4	8	3	10	7	0	0	0	4	4.5193	115.7991	5.03245202378114
CHEMBL4633678	COc1cc(Nc2nc(Nc3ccc4c(ccn4C)c3)nnc2Cl)cc(OC)c1OC	6.21951739690707	0.122975185572138	6.21951739690707	0.122975185572138	0.43247813753544	440.891	419.723	440.136366212	160	0	0.248765026065759	-0.492633542601906	0.492633542601906	0.248765026065759	0.870967741935484	1.61290322580645	2.29032258064516	35.4956973348675	10.2078136769943	2.1520386263591	-2.14988888789079	2.40481140243102	-2.04273127354204	6.3128687063718	0.324482872313838	1.61614025402209	1218.24275594834	21.9574546788841	17.433015610728	18.1889445567465	15.0159016483467	9.31428889560899	9.69225336861823	6.63907990571842	6.99709299316874	4.7144556253867	4.96905506371371	3.22393551364093	3.35123523280443	-3.72	13403677.8753679	20.5486524189031	8.56572792502993	4.12558189434791	183.477180222419	29.4112657172042	0	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	11.6009398902325	24.2654682738464	47.6549471726617	21.3293926238326	14.2105888614001	45.6448394305022	0	19.7484417853406	7.04767198267719	0	31.9629698318453	47.7481557992755	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	11.6009398902325	41.0778344091732	7.04767198267719	0	0	42.5950459823827	5.15310981689279	10.9029249320811	0	95.35	0	0	0	5.15310981689279	34.7021238333568	16.5903112067646	0	33.4621267607558	37.5099838281367	30.3820189933533	25.8115287516327	18.1788096343517	6.21951739690707	4.45583766376921	15.5432595009553	2.5977491151112	2.11015803543519	11.5214861157889	2.00815440626865	0	6.64280590919055	0.190476190476191	31	2	9	0	0	0	2	2	4	9	2	10	7	0	0	0	4	4.5297	120.4194	4.31443738884177
CHEMBL4644473	COc1cc(Nc2nc(Nc3ccccc3)nnc2Cl)cc(OC)c1OC	6.14140283376725	0.12718833984211	6.14140283376725	0.12718833984211	0.627364648882087	387.827	369.683	387.109817116	140	0	0.248764677068724	-0.492633542601906	0.492633542601906	0.248764677068724	0.814814814814815	1.48148148148148	2.07407407407407	35.4956971241647	10.2212059757607	2.14963457592149	-2.14946048797175	2.40413829269969	-2.04147260163496	6.31281311787663	0.324482892322829	1.89769981707227	899.120703548926	19.2254038713152	14.9858020152281	15.7417309612465	13.1388915506349	7.93591087549413	8.31387534850335	5.30486739776581	5.66288048521613	3.60302476348249	3.8576242018095	2.38604571201043	2.51334543117394	-3.26	1463389.49456674	18.5286829565151	8.41396000900616	4.29183616605026	161.011441668678	24.8441660694128	0	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	29.8000410956173	12.1327341369232	23.5075066862903	21.3293926238326	14.2105888614001	34.7419144984212	0	15.1813421375493	0	0	31.9629698318453	47.6176792961241	0	17.2485354998517	24.8441660694128	23.1409746081887	17.2485354998517	11.6009398902325	36.5107347613819	0	0	0	42.4645694792313	5.15310981689279	0	0	90.42	0	0	0	5.15310981689279	34.7021238333568	5.68738627468356	0	33.4621267607558	30.331835342308	25.8149193455619	25.8115287516327	16.0235686350426	6.14140283376725	4.37577184114387	14.1812707021514	1.47029584305919	2.12874883476476	12.9938510416488	0	0	4.62953471286654	0.166666666666667	27	2	8	0	0	0	2	1	3	8	2	9	7	0	0	0	3	4.038	103.9424	5.01099538430146
CHEMBL4471258	COc1cc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc(OC)c1OC	12.8249740168922	-4.36059622507716	12.8249740168922	0.416764807379436	0.212610587926239	501.53	479.354	501.133397224	182	0	0.415909844904249	-0.492633542637969	0.492633542637969	0.415909844904249	0.857142857142857	1.51428571428571	2.11428571428571	32.1665556096888	10.1422075597782	2.2946258533431	-2.15648879453521	2.40846762591862	-2.03935895341067	7.97926381099133	-0.137137761264216	1.62984090877628	1306.3306754262	25.0014247532541	19.1419232449659	19.9584198258936	16.8165429112289	10.448261890636	11.4338604502894	7.39430952547129	8.33680816633103	5.15937681436661	6.07782079057957	3.44293517463312	4.24988608782259	-3.66	67018328.9602381	24.464118030358	10.3064564631542	5.53687009003145	204.001476703509	19.5273774654065	5.81786277783503	16.6554601483885	5.74951183328391	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	36.0273532232376	29.8289197655434	28.9591982328184	32.4095448331459	27.3818340044246	34.1700589339908	0	9.96795704189442	0	17.085588606011	26.6461812278389	71.7905736680101	0	17.2485354998517	19.5273774654065	24.676494195543	17.2485354998517	11.7618849493911	31.297349665727	11.9291521241903	0	11.126902983394	65.8201071664368	0	10.9029249320811	0	65.5	11.7397500091405	13.1712451430245	0	0	39.6630746409378	28.5991105607013	45.2240117101469	12.1327341369232	24.2654682738464	15.2847456459007	14.2105888614001	54.7244447471813	1.33496704552395	9.27618000093875	4.59576346755797	1.45679418656558	2.43982197779201	16.1716438640629	-4.36059622507716	0	4.61098093545462	0.2	35	1	6	0	0	0	3	1	4	7	1	10	8	0	0	0	4	6.71030000000001	129.9237	5.13253251214095
CHEMBL464844	COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1	6.14645958268523	0.485445101135036	6.14645958268523	0.485445101135036	0.439926164108326	387.443	366.275	387.169524912	146	0	0.157271538013227	-0.496543916456207	0.496543916456207	0.157271538013227	0.827586206896552	1.51724137931034	2.17241379310345	16.4756397925942	10.1117361775749	2.14285101343631	-2.14584439570815	2.33647438192713	-2.02744081360237	5.93460386260253	0.394530780155106	1.90197275626968	1156.65156339583	20.3801044096945	16.1391270022032	16.1391270022032	14.0672132433629	8.99395728005222	8.99395728005222	6.49105058942855	6.49105058942855	4.48318588720757	4.48318588720757	3.10966910774228	3.10966910774228	-4	4572717.11022087	18.3673469387755	7.55264723378941	3.70408163265306	167.853170290694	26.2578494659308	22.7096523790325	5.81786277783503	0	0	0	0	9.96795704189442	0	0	30.331835342308	12.1327341369232	35.137325246449	25.4236820748549	9.4737259076001	33.9134230371182	0	9.96795704189442	0	0	31.0037186408858	60.6636706846161	0	22.7564031531133	26.2578494659308	22.8800216018857	11.4990236665678	0	24.1875521244495	0	0	0	60.6636706846161	0	22.290780921778	0	108.31	0	0	0	0	45.4189884238509	11.2508377663806	0	32.4186962879399	42.4645694792313	5.31678860400633	30.9090179038189	10.7250680658193	0	9.56359536407156	3.33626700680272	16.6735840730538	1.89787299487696	18.7573108147197	0	0	3.2129683473226	0.090909090909091	29	5	7	0	0	0	3	1	4	7	3	7	5	0	0	0	4	4.222	116.6275	5.71000102451851
CHEMBL464504	COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC	6.16452094537072	0.47131210450204	6.16452094537072	0.47131210450204	0.399025889023248	417.469	394.285	417.180089596	158	0	0.202916169514246	-0.492633542614952	0.492633542614952	0.202916169514246	0.806451612903226	1.48387096774194	2.09677419354839	16.5300133657174	10.1109064759144	2.16965927586181	-2.16565012600661	2.41129913233381	-2.03350679599323	5.93530707755287	0.324483575508027	1.90391393845688	1220.14144157514	21.9574546788841	17.4700250234774	17.4700250234774	15.0327384007523	9.52897944655839	9.52897944655839	6.8037249986929	6.8037249986929	4.79646912448669	4.79646912448669	3.38331800092912	3.38331800092912	-4.2	11611486.2522192	20.0882302598982	8.27132044786389	3.82645552518302	179.331657634597	30.9947124197308	11.2106287124647	17.3168864444028	5.74951183328391	0	0	0	9.96795704189442	0	0	30.331835342308	12.1327341369232	29.0709581779873	32.5334796161324	14.2105888614001	33.9134230371182	0	9.96795704189442	0	0	38.1135161821633	54.5973036161545	0	28.5059149863972	30.9947124197308	22.8800216018857	17.2485354998517	0	31.297349665727	0	0	0	54.5973036161545	0	22.290780921778	0	117.54	0	0	0	0	56.8558865318184	5.563451491697	0	45.594860897679	30.331835342308	5.31678860400633	35.6458808576189	16.3261262612381	0	9.5839667579995	3.33202664399093	16.5352327896727	2.08578266387159	16.7754439624028	0	0	4.6947542541577	0.130434782608696	31	5	8	0	0	0	3	1	4	8	3	8	6	0	0	0	4	4.2306	123.1795	4.84999985999113
CHEMBL1835363	COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)cc(OC)c1	13.438856292517	-3.94876982814731	13.438856292517	0.108263770786092	0.399212161717388	500.374	482.23	499.020139156	158	0	0.227122951116436	-0.496543916448334	0.496543916448334	0.227122951116436	0.838709677419355	1.41935483870968	2	79.9187313047534	10.2434542441188	2.25464772532418	-2.13954020118694	2.32204458548534	-2.10145246818968	9.10300213332609	0.394526614796168	1.89288881201235	1337.0595786607	22.0098609216914	16.6644860774143	19.0669791974568	14.9005465766963	9.18050420449774	11.4566657216495	6.54977808086019	9.33043003689645	4.53122573271929	6.74638250173987	2.99435519691152	4.54608150611929	-3.17	10608767.00363	21.0769372340908	8.52255417413414	4.32688765131023	187.666334884096	14.7905145116064	11.4990236665678	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	28.0626780348726	36.3982024107697	28.3592069959008	30.1484799933054	17.891522891929	48.305847522118	0	9.96795704189442	0	9.92144345418702	19.5363836865614	71.2027572689101	0	11.4990236665678	14.7905145116064	11.5052490525186	11.4990236665678	15.9299438979493	32.6053491087784	9.8372531364175	0	0	81.1242007230971	0	11.0334014352325	0	90.41	9.8372531364175	8.41779698432894	0	15.739306232022	28.2198113764839	4.47271951583241	26.3523292194783	48.5309365476929	6.06636706846161	31.2146895438501	9.4737259076001	38.2627050573577	3.32797391009967	9.10411348104057	2.9083097915092	1.59223513479466	1.2062546584992	18.6348629452452	0	0	-0.869788311879465	0.090909090909091	31	1	7	0	0	0	3	1	4	7	1	9	6	0	0	0	4	4.9859	121.9605	4.74112337062787
CHEMBL1835364	COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)cc(OC)c1OC	13.519293832904	-3.98628783226253	13.519293832904	0.074899730725624	0.35680363507197	530.4	510.24	529.03070384	170	0	0.227122951116657	-0.492633542606968	0.492633542606968	0.227122951116657	0.818181818181818	1.39393939393939	1.93939393939394	79.9187313370526	10.2184187398464	2.2592837043774	-2.16177886941256	2.40869019462971	-2.10276707934763	9.10300284372883	0.324481090548609	1.89817165182928	1401.23889431724	23.587211190881	17.9953840986886	20.397877218731	15.8660717340856	9.71552637100391	11.9916878881557	6.86245249012455	9.6431044461608	4.84450896999842	7.05966573901899	3.26800409009837	4.81973039930613	-3.37	26900177.2905315	22.810783361286	9.24218332336876	4.43899755737927	199.144822228	19.5273774654065	0	17.3168864444028	20.6127249483706	0	0	0	18.3857540262234	0	0	28.0626780348726	36.3982024107697	22.2928399274392	37.2582775345829	22.6283858457291	48.305847522118	0	9.96795704189442	0	9.92144345418702	26.6461812278389	65.1363902004485	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	15.9299438979493	39.715146650056	9.8372531364175	0	0	75.0578336546355	0	11.0334014352325	0	99.64	9.8372531364175	8.41779698432894	0	15.739306232022	33.9693232097678	4.47271951583241	33.4621267607558	42.4645694792313	6.06636706846161	31.2146895438501	14.2105888614001	43.9685230605359	3.32945309940853	9.10751194703598	2.87811109011506	1.49274420274691	1.30516203646976	16.7323317569809	0	0	0.519496140040268	0.130434782608696	33	1	8	0	0	0	3	1	4	8	1	10	7	0	0	0	4	4.9945	128.5125	4.70311552446145
CHEMBL1835262	COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1	13.454162414966	-3.92793649481397	13.454162414966	0.119982520786092	0.475688827769999	435.505	414.337	435.125277152	158	0	0.227121963369032	-0.496543916448334	0.496543916448334	0.227121963369032	0.806451612903226	1.38709677419355	1.96774193548387	32.2279268980544	10.2395765967612	2.25404962918707	-2.13994749065479	2.31966951894876	-2.10207615384054	7.91165827239774	0.394526546240252	1.89288881201235	1331.12514928141	22.0098609216914	17.2865216044051	18.1030181853328	14.9005465766963	9.49152196799312	10.9746852155875	6.90891045981383	8.7738868870584	4.73857090838288	6.42506216436522	3.09802778474332	4.38542133743196	-3.65	10608767.00363	20.6158468336188	8.23345211627316	4.150968297522	180.163729392851	14.7905145116064	11.4990236665678	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	29.8289197655434	31.1892054735371	23.8864874800684	30.1484799933054	17.891522891929	32.3759036241686	0	9.96795704189442	0	16.8451806538776	19.5363836865614	72.2934892447747	0	11.4990236665678	14.7905145116064	11.5052490525186	11.4990236665678	0	32.6053491087784	9.8372531364175	6.92373719969062	5.563451491697	76.6514812072647	0	11.0334014352325	0	90.41	9.8372531364175	8.41779698432894	0	15.739306232022	28.2198113764839	5.563451491697	0	74.8832657671712	12.9901042681522	15.2847456459007	9.4737259076001	37.5263877281855	0	9.15509149029982	2.93287517321743	2.57979970776906	1.22839007516587	18.9372192034974	0	1.89820520585325	-0.841301917321642	0.130434782608696	31	1	7	0	0	0	3	1	4	7	1	8	6	0	0	0	4	4.53182	118.9975	5.53165266958784
CHEMBL1835263	COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC	13.534599955353	-3.9654544989292	13.534599955353	0.086618480725624	0.424657144308324	465.531	442.347	465.135841836	170	0	0.227121963369252	-0.492633542606968	0.492633542606968	0.227121963369252	0.787878787878788	1.36363636363636	1.90909090909091	32.2279270755155	10.2183660784577	2.25872737295202	-2.16195578590815	2.40836691712499	-2.10336808283784	7.91166046994179	0.324481085476852	1.89817165182928	1395.24171928924	23.587211190881	18.6174196256794	19.4339162066071	15.8660717340856	10.0265441344993	11.5097073820937	7.22158486907818	9.08656129632275	5.05185414566201	6.73834540164435	3.37167667793016	4.65907023061881	-3.85	26900177.2905315	22.3477293450946	8.95005046534875	4.26903535554867	191.642216736755	19.5273774654065	0	17.3168864444028	20.6127249483706	0	0	0	18.3857540262234	0	0	29.8289197655434	31.1892054735371	17.8201204116068	37.2582775345829	22.6283858457291	32.3759036241686	0	9.96795704189442	0	16.8451806538776	26.6461812278389	66.2271221763131	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	0	39.715146650056	9.8372531364175	6.92373719969062	5.563451491697	70.5851141388031	0	11.0334014352325	0	99.64	9.8372531364175	8.41779698432894	0	15.739306232022	33.9693232097678	5.563451491697	21.3293926238326	54.5973036161545	12.9901042681522	15.2847456459007	14.2105888614001	43.246266253666	0	9.15848995629524	2.9026764718233	2.47007478403128	1.33173532295891	17.0302501454107	0	1.89252453121653	0.551315867931424	0.166666666666667	33	1	8	0	0	0	3	1	4	8	1	9	7	0	0	0	4	4.54042	125.5495	5.31425826139774
CHEMBL1835372	COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc(OC)c1	13.3363548398246	-4.09460316148064	13.3363548398246	0.026232520786093	0.446450848971827	439.468	421.324	439.100205276	158	0	0.227125115637537	-0.496543916448334	0.496543916448334	0.227125115637537	0.838709677419355	1.41935483870968	2	32.2279269399313	10.2434505471889	2.25559198110882	-2.13909228543529	2.31944799287185	-2.10240849178327	7.91165472739334	0.394526139757298	1.89288881201235	1337.0595786607	22.0098609216914	16.6644860774143	17.4809826583421	14.9005465766963	9.18050420449774	10.6636674520921	6.54977808086019	8.41475450810477	4.53122573271929	6.21771698870163	2.99435519691152	4.28174874960017	-3.72	10608767.00363	20.5486524189031	8.19156088851153	4.12558189434791	177.964322681381	14.7905145116064	17.3162445076137	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	36.3982024107697	23.8864874800684	30.1484799933054	22.2819379396039	32.3759036241686	0	9.96795704189442	0	9.92144345418702	19.5363836865614	72.5472585941236	0	11.4990236665678	14.7905145116064	15.8956641001934	11.4990236665678	0	32.6053491087784	9.8372531364175	5.8172208410459	0	76.6514812072647	0	11.0334014352325	0	90.41	15.6544739774634	12.8082120320038	0	15.739306232022	28.2198113764839	12.1327341369232	26.3523292194783	42.4645694792313	0	15.2847456459007	9.4737259076001	50.5468386916666	0	8.74726741622575	2.73635211955152	1.42242031997984	0.514612055547683	16.5183691374795	0	0	-1.06919307378423	0.090909090909091	31	1	7	0	0	0	3	1	4	7	1	9	6	0	0	0	4	4.3625	114.2185	5.34390179798717
CHEMBL1835252	COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc(OC)c1	13.3428623393802	-3.91117723555471	13.3428623393802	0.11838813303099	0.498299260227714	421.478	402.326	421.109627088	152	0	0.227121627495678	-0.496543916448334	0.496543916448334	0.227121627495678	0.766666666666667	1.33333333333333	1.93333333333333	32.2279268190577	10.2434546660595	2.25199378975884	-2.13859911555237	2.31796468243423	-2.10073967386809	7.91165221713987	0.394526634496941	1.89908363683081	1286.53072184871	21.1396174336883	16.3638718735947	17.1803684545225	14.5066997265789	9.08083836547016	10.5640016130646	6.40891045981383	8.2738868870584	4.4607931306051	6.14728438658745	2.98025376331126	4.28869939277563	-3.65	7529362.02045293	19.6571402244543	7.99830002833619	3.76904470573874	173.798787278455	14.7905145116064	11.4990236665678	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	24.2654682738464	23.8864874800684	30.1484799933054	17.891522891929	32.3759036241686	0	9.96795704189442	0	9.92144345418702	19.5363836865614	72.7964048215393	0	11.4990236665678	14.7905145116064	11.5052490525186	11.4990236665678	0	32.6053491087784	9.8372531364175	0	0	82.7178482757263	0	11.0334014352325	0	90.41	9.8372531364175	8.41779698432894	0	15.739306232022	28.2198113764839	0	12.1327341369232	68.8168986987096	6.06636706846161	15.2847456459007	9.4737259076001	37.2814064680943	0	9.10760975686571	2.91903746220711	1.6138375010498	1.22591567516712	20.4306805678539	0	0	-0.828487431237925	0.090909090909091	30	1	7	0	0	0	3	1	4	7	1	8	6	0	0	0	4	4.2234	114.2605	6.85387196432176
CHEMBL1835253	COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc(OC)c1OC	13.4232998797672	-3.94869523966994	13.4232998797672	0.085024092970522	0.445592195712877	451.504	430.336	451.120191772	164	0	0.227121627495899	-0.492633542606968	0.492633542606968	0.227121627495899	0.75	1.3125	1.875	32.227926996499	10.2184189016059	2.25679382992782	-2.16137962419185	2.40808388075297	-2.10207996284812	7.9116544111058	0.324481092247226	1.90268809132064	1350.29360655445	22.7169677028779	17.694769894869	18.5112664757967	15.4722248839683	9.61586053197633	11.0990237795707	6.72158486907818	8.58656129632275	4.77407636788423	6.46056762386658	3.25390265649811	4.56234828596248	-3.85	19090206.7994665	21.3846410600599	8.71705547058499	3.89689614673971	185.277274622358	19.5273774654065	0	17.3168864444028	20.6127249483706	0	0	0	18.3857540262234	0	0	30.331835342308	24.2654682738464	17.8201204116068	37.2582775345829	22.6283858457291	32.3759036241686	0	9.96795704189442	0	9.92144345418702	26.6461812278389	66.7300377530777	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	0	39.715146650056	9.8372531364175	0	0	76.6514812072647	0	11.0334014352325	0	99.64	9.8372531364175	8.41779698432894	0	15.739306232022	33.9693232097678	0	33.4621267607558	48.5309365476929	6.06636706846161	15.2847456459007	14.2105888614001	42.9916595457626	0	9.11100822286113	2.88883876081297	1.51434656900205	1.32891849473312	18.5194653997518	0	0	0.562429673743033	0.130434782608696	32	1	8	0	0	0	3	1	4	8	1	9	7	0	0	0	4	4.232	120.8125	4.53565951537233
CHEMBL389024	COc1cc(Nc2ncnc3c(OC)c(OC)c(OC)cc23)cc(OC)c1OC	5.52092491820216	0.455733358285668	5.52092491820216	0.455733358285668	0.609155106728662	401.419	378.235	401.158685456	154	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.620689655172414	1.17241379310345	1.68965517241379	16.5366088629938	10.1441212868295	2.20037648865209	-2.17041746464492	2.44851695796531	-2.01635872666355	5.97420984992261	0.324479054393389	2.16544876264577	999.75454784273	20.9658908473214	17.1533180105416	17.1533180105416	14.1079466678744	8.61989679673793	8.61989679673793	5.80278179425433	5.80278179425433	4.36006668966073	4.36006668966073	3.05317732752093	3.05317732752093	-3.62	3615288.57195436	20.122972455408	8.59352394310905	3.5828257294326	168.030244066218	33.7379663268066	17.6618835702158	22.9980473331356	11.4990236665678	0	0	0	9.96795704189442	0	0	0	6.06636706846161	17.8201204116068	48.04500946213	28.4211777228003	22.4081739845996	0	9.96795704189442	0	0	47.9755738516715	24.5264212801494	0	34.4970709997034	33.7379663268066	11.5052490525186	34.4970709997034	0	52.6267422895596	0	0	0	24.5264212801494	0	10.9029249320811	0	93.19	0	0	0	0	56.9052449843031	0	6.32732007476454	60.85788645305	0	15.2847456459007	28.4211777228003	32.6008159475397	0	8.72710324986795	3.95968484924834	1.26698462564038	3.49583379273044	5.3587037037037	1.44155801209373	0	9.31598248584238	0.3	29	1	9	0	0	0	2	1	3	9	1	9	8	0	0	0	3	3.425	108.5747	4.52287874528034
CHEMBL4639508	COc1cc(Nc2nnc(Cl)c(Nc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC	6.21979423940613	0.068697922197652	6.21979423940613	0.068697922197652	0.439533172394022	477.905	453.713	477.141511168	176	0	0.248768939743664	-0.492633542601906	0.492633542601906	0.248768939743664	0.606060606060606	1.03030303030303	1.42424242424242	35.4956974644946	10.2200018943069	2.1676678523834	-2.15737638021283	2.41696428477418	-2.04927567229584	6.31284786182143	0.324465838071928	1.92564369482175	1080.284754502	23.9574546788841	18.9784960790508	19.7344250250692	15.9681200131806	9.5170451184378	9.89500959144703	6.35285705098766	6.71087013843797	4.49396328089694	4.74856271922394	3.0178149537893	3.1451146729528	-3.86	21974071.4484768	23.7958113461117	10.6384687474401	5.1438037509755	195.446903700388	39.054754930813	0	33.9690199278634	17.4473629475543	0	0	0	0	4.98397852094721	10.1973636166021	11.6009398902325	0	35.6402408232136	42.6587852476652	28.4211777228003	34.7419144984212	0	15.1813421375493	0	0	53.2923624556779	29.4185780907392	0	34.4970709997034	39.054754930813	23.1409746081887	34.4970709997034	11.6009398902325	57.8401273852145	0	0	0	24.2654682738464	5.15310981689279	0	0	118.11	0	0	0	16.9193118757143	45.8718435490706	0	42.6587852476652	24.2654682738464	0	25.8149193455619	40.0221176130328	32.1914819335397	6.21979423940613	4.41646809649786	14.1743606819067	1.17869847204263	3.23867900835914	6.85658086482221	0	0	9.16838114787014	0.285714285714286	33	2	11	0	0	0	2	1	3	11	2	12	10	0	0	0	3	4.0638	123.5984	4.46457928194383
CHEMBL253896	COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	12.6139071554548	-0.452893518518518	12.6139071554548	0.002329197110943	0.41072419511906	354.402	332.226	354.146723804	136	0	0.192852406704155	-0.507966250779788	0.507966250779788	0.192852406704155	1.11538461538462	1.76923076923077	2.34615384615385	16.4672237387582	9.98881841535751	2.21317282553094	-2.13252441849722	2.38673132151746	-2.02154948431947	6.10589256527965	0.103730512665123	2.42054331536826	856.960442202491	19.2672202345721	14.9840463021312	14.9840463021312	12.3286062580935	8.09719486658812	8.09719486658812	6.07482796820815	6.07482796820815	3.84704600295349	3.84704600295349	2.41957190725998	2.41957190725998	-3.21	469428.196734637	19.1192081600229	8.24878198482506	4.44694240599905	152.051538876901	20.0564451383222	28.5614988248326	5.78324494636494	0	0	0	4.79453718407182	0	0	0	29.8578788806602	44.0405017577614	11.6298185601586	7.10979754127753	24.850982322394	11.8592650531988	0	0	0	20.2682960223073	7.10979754127753	64.7473345611361	0	22.9980473331356	4.73686295380005	0	22.9980473331356	0	28.2126246721646	6.42082162292601	0	35.332366058544	48.0569800860451	0	6.07602010683388	0	86.99	5.78324494636494	20.1141193685939	0	34.1249503165296	6.42082162292601	11.1365560217663	31.3849188534962	18.2087542437571	19.9234945062151	0	4.73686295380005	5.15330355385956	0	12.6139071554548	29.9693071511411	2.01735009035244	-0.640703384685165	7.6772063220503	5.03046575550908	3.81364015333712	1.36552320298081	0.190476190476191	26	3	5	0	0	0	2	0	2	5	3	5	6	0	0	0	2	4.2168	100.9299	4.97183558057553
CHEMBL510279	COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1	12.7007127110103	-0.272337962962963	12.7007127110103	0.084476358444613	0.512672109060658	356.418	332.226	356.162373868	138	0	0.170195804523889	-0.507966645240373	0.507966645240373	0.170195804523889	1.11538461538462	1.76923076923077	2.34615384615385	16.4672277467375	9.96345298592129	2.22549241626779	-2.14437095809196	2.39002196804458	-2.05969035301997	6.01773627880912	0.097660640102281	2.2991215840562	815.285348199776	19.2672202345721	15.243559326125	15.243559326125	12.3286062580935	8.39361804525171	8.39361804525171	6.37533515710422	6.37533515710422	4.13631637068862	4.13631637068862	2.65572578646656	2.65572578646656	-2.95	469428.196734637	19.3757247332091	8.42710803625143	4.56598565263901	152.741141909085	20.0564451383222	28.5614988248326	5.78324494636494	0	0	0	4.79453718407182	0	0	0	23.7818587738264	44.3853032738535	18.0506401830846	7.10979754127753	24.850982322394	5.78324494636494	0	0	0	33.1099392681593	7.10979754127753	58.6713144543022	0	22.9980473331356	4.73686295380005	0	22.9980473331356	0	28.2126246721646	12.841643245852	0	41.7531876814701	41.9809599792112	0	0	0	86.99	0	20.1141193685939	0	40.7655653941236	18.405094737549	11.1365560217663	13.1761646097391	24.2654682738464	19.9234945062151	0	4.73686295380005	5.18719244274845	0	12.7007127110103	30.0453055921842	2.33258542985861	-0.299665969719179	7.9872063220503	2.8210614660155	3.83598583234947	1.38961617350236	0.285714285714286	26	3	5	0	0	0	2	0	2	5	3	5	7	0	0	0	2	4.1362	100.2169	4.83179725315737
CHEMBL492828	COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2	12.811129377677	-0.47911186696901	12.811129377677	0.039126039304611	0.799792689620218	354.402	332.226	354.146723804	136	0	0.173928650057926	-0.507966606547122	0.507966606547122	0.173928650057926	1.26923076923077	1.96153846153846	2.57692307692308	16.4979676416204	9.91916926342003	2.33337895256398	-2.28557669809941	2.45530136481152	-2.219241055116	6.0310677250147	0.084171068769037	2.09315917274869	860.960442202491	18.8445705037617	15.074837509092	15.074837509092	12.4010859031649	8.45320768759458	8.45320768759458	6.59155476498169	6.59155476498169	4.4335127099802	4.4335127099802	3.05033461634587	3.05033461634587	-2.95	648109.031284295	17.8596382086127	7.11764575718337	3.37810146896061	152.054622232867	19.6867806972815	34.6654652125809	5.78324494636494	0	0	0	4.79453718407182	0	0	0	23.7818587738264	37.9644816509275	11.6298185601586	13.5306191642035	24.4813178813533	5.78324494636494	0	0	0	32.7930840329816	7.10979754127753	58.6713144543022	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	23.1060972773239	6.42082162292601	0	47.8571540692184	41.9809599792112	0	0	0	75.99	6.1039663877483	15.0075919737532	0	23.7030902358588	29.0467482728878	11.1365560217663	13.1761646097391	24.2654682738464	19.9234945062151	0	9.4737259076001	11.4351280058626	0	12.811129377677	19.9089791329915	2.83312526245066	0.775934500470938	8.0505322638187	2.11501547222552	3.94102733934541	1.46246197849102	0.285714285714286	26	2	5	0	1	1	2	0	2	5	2	5	4	0	0	0	3	4.3216	98.2171000000001	4.14678866549668
CHEMBL4439984	COc1cc(O)ccc1N1CCN(CC(O)COc2ccc(O)c3ccccc23)CC1	10.5076153793831	-0.6228483258164	10.5076153793831	0.181318248233382	0.537754838133224	424.497	396.273	424.199821996	164	0	0.145341863536061	-0.507820413200182	0.507820413200182	0.145341863536061	0.903225806451613	1.64516129032258	2.38709677419355	16.4901556497629	10.0948367145027	2.21749417486051	-2.36905350083594	2.33058907504671	-2.4894091320808	5.9246096260407	0.066776626820228	1.3007694032117	1033.65343372246	21.7943179720676	17.5687079374431	17.5687079374431	15.0460451933078	10.4078941529567	10.4078941529567	7.73704415398748	7.73704415398748	5.63750869485564	5.63750869485564	4.01700967509955	4.01700967509955	-3.16	12600117.5476003	21.0865492790706	9.32451902072566	4.78344039141508	181.213326674948	29.6932178229727	35.7088956853968	0	0	0	0	4.89990973085048	0	0	0	24.2654682738464	24.2654682738464	49.5625975269541	12.7971838159611	24.7933080921222	16.4598347036132	0	4.89990973085048	0	6.1039663877483	51.3403712662038	54.5973036161545	0	22.9980473331356	14.3736356384506	5.68738627468356	22.9980473331356	0	72.7639198384742	0	0	0	54.5973036161545	0	10.7724484289296	0	85.63	6.1039663877483	15.3195821845221	0	18.1059056310807	18.0437800724804	42.6388603272635	0	31.375265815124	30.331835342308	9.79981946170096	9.4737259076001	11.2663301198904	0	4.43708239734488	31.7225780513023	0.961148284236689	1.7037939726982	16.0035326035604	-0.6228483258164	3.92899134225162	1.59939155453201	0.333333333333333	31	3	7	0	1	1	3	0	3	7	3	7	7	0	1	1	4	2.8215	120.4264	4.34008379993015
CHEMBL4455304	COc1cc(O)ccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	10.5024070460497	-0.556734380238169	10.5024070460497	0.197734184184021	0.626342776889421	408.498	380.274	408.204907376	158	0	0.145341863536061	-0.507820413200182	0.507820413200182	0.145341863536061	0.933333333333333	1.7	2.5	16.4900183124778	10.1105343836605	2.21627706193329	-2.36904162576983	2.31991757784522	-2.48940876271961	5.87669319884687	0.066785457658236	1.28711452378831	980.60680140326	20.9240744840645	17.1988446111327	17.1988446111327	14.6353615907848	10.2676206885401	10.2676206885401	7.58592049933804	7.58592049933804	5.52608640287574	5.52608640287574	3.9571815763847	3.9571815763847	-2.96	8571200.9457025	20.3183665277189	9.23813308153804	4.60794193603936	176.419092922752	24.586690428132	29.9593838521129	0	0	0	0	4.89990973085048	0	0	0	36.3982024107697	23.5853254198496	44.1763733124893	12.7971838159611	19.6867806972815	16.4598347036132	0	4.89990973085048	0	6.1039663877483	51.3403712662038	60.6636706846161	0	17.2485354998517	14.3736356384506	5.68738627468356	17.2485354998517	0	67.6573924436335	0	0	0	60.6636706846161	0	10.7724484289296	0	65.4	6.1039663877483	10.2130547896814	0	12.3563937977968	12.2942682391965	48.3883721605474	0	19.2425316782008	36.3982024107697	21.9325535986242	9.4737259076001	11.33072537452	0	4.49432099524587	22.3443249481242	0.981284741186333	1.6730739192815	19.2677875369073	-0.556734380238169	4.18661989665778	1.6119303016485	0.333333333333333	30	2	6	0	1	1	3	0	3	6	2	6	7	0	1	1	4	3.1159	118.7616	4.61261017366127
CHEMBL4284554	COc1cc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)c(OC)c1	13.4046761598568	-0.979750507319344	13.4046761598568	0.355185009061271	0.309918732539689	476.479	454.303	476.154763624	178	0	0.178235494824604	-0.496480113250607	0.496480113250607	0.178235494824604	0.885714285714286	1.6	2.25714285714286	19.1597528939333	10.057339186556	2.21855161872156	-2.15323713227735	2.4314085415674	-1.98278335820211	6.04529651761323	-0.109845037024514	1.76418934162652	1432.09119917862	24.9490185104468	19.288902798339	19.288902798339	16.9434220032753	10.5746087558082	10.5746087558082	7.42398962393672	7.42398962393672	5.29790309530017	5.29790309530017	3.62885579954012	3.62885579954012	-4.46	89661300.5688856	23.6899365828109	10.212189957471	4.91152377003101	200.256959353005	14.2105888614001	22.8957127206194	17.4176866284567	0	0	0	9.19523179033362	13.7648086162968	0	0	18.2087542437571	48.0569800860451	18.3295777085363	38.2807001052265	27.7859561408216	23.5824623808004	0	9.384673127209	0	0	21.3293926238326	89.771641501611	0	28.5059149863972	14.2105888614001	8.78083009534964	17.2485354998517	0	36.4973106974065	4.79453718407182	11.6344416820918	11.2573794865455	66.8798203329737	0	29.0565969209809	0	62.06	11.6344416820918	13.5753672794215	0	5.78324494636494	45.4104716937104	12.1327341369232	24.2944273889632	39.5381468675897	28.7966393832597	4.98397852094721	14.2105888614001	44.994849477397	0	17.1525814740114	0	2.82934038964755	-0.70977817963725	12.4544738294208	7.47114932973595	0	4.64071701275781	0.111111111111111	35	0	6	0	0	0	2	2	4	6	0	8	8	0	0	0	4	5.601	129.717	5.67571754470231
CHEMBL4286813	COc1cc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)cc1OC	12.4903331778584	-0.137837361668981	12.4903331778584	0.137837361668981	0.347016821025657	440.499	416.307	440.173607248	166	0	0.178235481257707	-0.495904350646469	0.495904350646469	0.178235481257707	0.818181818181818	1.48484848484848	2.21212121212121	16.5103995296757	10.0660080873752	2.19544400379951	-2.14308557141269	2.41194249918841	-1.97183428829303	6.04446206003807	-0.109843767862197	1.78049796169362	1337.2526675081	23.2085315344407	18.6876743906998	18.6876743906998	16.1388915506349	10.3692940136093	10.3692940136093	7.16168404213728	7.16168404213728	5.1627707014473	5.1627707014473	3.57139027194302	3.57139027194302	-4.32	43588600.2562728	21.8947995102541	9.8698694306033	4.64620265861505	191.925888547153	14.2105888614001	11.3966890540516	17.2822686129328	0	0	0	9.19523179033362	4.98397852094721	0	0	42.4742225176035	41.9906130175835	17.8266621317717	32.7172486135295	19.005126045472	23.5824623808004	0	9.384673127209	0	0	21.3293926238326	90.2699339564424	0	28.5059149863972	14.2105888614001	0	17.2485354998517	0	36.4973106974065	4.79453718407182	0	11.2573794865455	79.0125544698969	0	29.0565969209809	0	62.06	0	4.79453718407182	0	5.78324494636494	22.9424634947002	22.4680081990102	12.1520402136678	39.547799905962	65.1948417940294	0	19.1945673823474	18.5259588892298	0	17.2153443810312	0	3.88189597734917	1.58852787565523	19.0523923731683	8.47548964595276	0	4.76039085761357	0.111111111111111	33	0	6	0	0	0	2	2	4	6	0	6	8	0	0	0	4	5.3228	129.801	5.56066730616974
CHEMBL4215304	COc1cc(OC)c(-c2nc3cc(/C=C4\SC(=O)N(CC(=O)N5CCOCC5)C4=O)ccc3[nH]2)cc1OC	12.9372475610434	-0.486585692446081	12.9372475610434	0.251339520794302	0.45198821298127	538.582	512.374	538.152220172	198	0	0.293539182756093	-0.495843352140893	0.495843352140893	0.293539182756093	1.05263157894737	1.76315789473684	2.47368421052632	32.1666673527921	10.1372113563671	2.36928002577026	-2.27501381098444	2.39539731662979	-2.46214713662554	8.18021876729961	-0.138500809840592	1.38519274405312	1444.86450554092	26.8108258300126	21.1072626312813	21.923759212209	18.409748498464	11.8254436591118	12.6419402400395	8.53048633780285	9.52367774116395	6.29642056988491	7.20381229318922	4.29013172834463	5.12842523959593	-4.03	532570963.927144	25.6125162456894	10.7570603681386	4.91700637043585	222.223476991101	28.8313400669979	18.1186727371964	11.4990236665678	5.90717972935151	11.1463914425238	0	19.2835212830659	4.98397852094721	0	0	6.06636706846161	41.6004577533068	19.1558798802868	56.045145993678	33.3310633674157	45.9248776633328	0	19.7677765035954	0	0	54.1774257705962	40.8004233478951	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	11.7618849493911	90.9987734460668	14.3259373219437	0	5.563451491697	35.2369718561981	0	28.4972775317633	0	123.29	11.1463914425238	14.3836115522155	0	17.3570726491541	66.0198204397129	22.1784953978579	0	44.4380565984402	18.1991012053848	4.98397852094721	23.9314303361474	21.5726023452798	0.817828874526239	48.8426357362562	-0.466165506554666	2.81879508927899	1.43601186339136	8.99277247926809	1.63382611589682	1.51569825793962	4.66932807805087	0.307692307692308	38	1	11	0	2	2	2	1	3	9	1	12	7	0	2	2	5	3.1508	141.2617	4.93181413825384
CHEMBL4218732	COc1cc(OC)c(-c2nc3cc(/C=C4\SC(=O)N(Cc5cccc(C)c5)C4=O)ccc3[nH]2)cc1OC	13.0036961312122	-0.296866540896573	13.0036961312122	0.248615449514906	0.310945148877907	515.591	490.391	515.1514919	188	0	0.29336821873861	-0.495843352140893	0.495843352140893	0.29336821873861	0.945945945945946	1.7027027027027	2.43243243243243	32.1666672345286	10.1235388670657	2.34589535754318	-2.1228164986782	2.39624542064415	-2.27011622278931	8.18014817202792	-0.122656056952829	1.43593974381571	1558.96135845912	26.1037190488261	20.8245264068659	21.6410229877936	17.8929117460584	11.5092741199525	12.3257707008802	8.52638008296437	9.51957148632547	6.06242851124849	6.96982023455281	4.23518985616897	5.07348336742026	-4.24	302807917.673547	24.4542233894295	10.0213510792296	4.77393405295934	217.791732893354	19.1945673823474	11.5739163312838	11.4990236665678	0	11.1463914425238	0	14.4889840989941	4.98397852094721	0	0	35.895286834005	54.0876464446944	6.06636706846161	49.3761384705647	23.7996632295438	40.0176979339813	0	14.8678667727449	0	13.4684936056032	21.3293926238326	76.1927946051355	0	28.6363914895486	14.2105888614001	4.79453718407182	17.2485354998517	11.7618849493911	47.3436508391013	11.3392935899844	6.92373719969062	16.690354475091	59.5024401300445	0	28.4972775317633	0	93.75	0	9.58907436814364	0	17.6911478484364	33.4947772293579	39.5323916337954	4.89990973085048	39.5381468675897	49.3883066789219	4.98397852094721	19.1945673823474	16.3602418247558	0.9480634529255	35.2980692190964	-0.276446355005157	5.00849198656497	1.99602365820638	16.9893265185732	1.72810458654434	2.2297938014296	4.71833130690894	0.178571428571429	37	1	8	0	1	1	3	1	4	7	1	9	7	0	1	1	5	5.80062000000001	143.8787	6.20065945054642
CHEMBL4218483	COc1cc(OC)c(-c2nc3cc(/C=C4\SC(=O)NC4=O)ccc3[nH]2)cc1OC	11.7461451108041	-0.390853691312294	11.7461451108041	0.353397396413686	0.618759510883998	411.439	394.303	411.088891644	148	0	0.290425138779724	-0.495843352140893	0.495843352140893	0.290425138779724	0.96551724137931	1.68965517241379	2.3448275862069	32.1666659269667	10.1372293075485	2.24654237477537	-2.12248289853894	2.39274010765093	-2.17314797479717	8.18077457857677	-0.11485266720517	1.76026944544453	1168.37821755211	20.543241116511	15.8608049534209	16.6773015343486	14.0159016483467	8.57091216279653	9.38740874372426	6.12170369193701	7.13644505469499	4.40770486170674	5.21832207923278	3.0268634409207	3.70906503857879	-3.46	5370538.82558805	18.882612122108	7.51436876799932	3.5169380726427	169.794782971901	19.1945673823474	11.5739163312838	11.4990236665678	0	11.1463914425238	0	14.90586297215	4.98397852094721	0	0	6.06636706846161	41.6004577533068	6.06636706846161	42.8313820646522	23.7996632295438	40.0176979339813	0	15.2847456459007	0	0	21.3293926238326	40.8004233478951	0	28.6363914895486	19.5273774654065	4.79453718407182	17.2485354998517	11.7618849493911	42.4437411082508	4.79453718407182	0	5.563451491697	35.2369718561981	0	28.4972775317633	0	102.54	5.90717972935151	9.58907436814364	0	5.23921171317229	33.4947772293579	28.4054886504014	0	39.5381468675897	18.1991012053848	15.2847456459007	14.2105888614001	16.1974436020909	0.879475489962537	31.3479324939655	1.8712792428508	3.01320783159708	1.91051744646976	9.08759298652014	1.66238699395175	0	4.6968305792582	0.15	29	2	8	0	1	1	2	1	3	7	2	9	5	0	1	1	4	3.5796	110.2924	5.19928292171762
CHEMBL492966	COc1cc(OC)c(/C=C/C(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1	12.4481676744772	-0.240881151843453	12.4481676744772	0.240881151843453	0.543558386334805	414.454	388.246	414.167853172	160	0	0.178187112309204	-0.496480136679984	0.496480136679984	0.178187112309204	0.566666666666667	0.866666666666667	1.1	16.4931611194896	10.0940316671024	2.12327859673863	-2.12314617494676	2.35908517770848	-1.96023681669912	6.04814107161683	-0.109841134828973	2.32463343421226	819.053184932553	22.0956473593183	17.9765401867641	17.9765401867641	14.5017935179918	9.00912704121112	9.00912704121112	5.96022193806858	5.96022193806858	4.33483804753853	4.33483804753853	2.78026673117993	2.78026673117993	-3.61	4189415.77538755	22.6767455750181	10.8037710253009	5.25513076550239	175.96644799664	28.4211777228003	34.4970709997034	5.78324494636494	0	0	0	4.79453718407182	0	0	0	0	24.3040804273355	24.2654682738464	53.7856882310592	33.2157149068721	17.9352851600327	0	0	0	0	42.6587852476652	47.5444114709082	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	45.6239739830974	0	40.5912303787779	50.6371035700693	0	0	28.4211777228003	32.0204870828094	0	12.4481676744772	0	1.2539973812196	3.03914310868017	6.87139890552256	6.10732342319644	0	9.25948242409467	0.260869565217391	30	0	7	0	0	0	2	0	2	7	0	7	10	0	0	0	2	4.0339	115.271	5.67778070526608
CHEMBL4087665	COc1cc(OC)c(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)c(OC)c1	12.2798759133283	-0.138698795876375	12.2798759133283	0.138698795876375	0.628480272018567	363.413	342.245	363.147058152	138	0	0.178183804836731	-0.496480136679984	0.496480136679984	0.178183804836731	0.925925925925926	1.59259259259259	2.25925925925926	16.4863965308935	10.1029893893883	2.10586318058876	-2.11856631999186	2.34543684086271	-1.95102606095482	6.05577819534949	-0.109840484997637	1.8228515905577	989.074726448184	19.2254038713152	15.4838461229413	15.4838461229413	13.1557283030405	8.42200973412374	8.42200973412374	5.80422948373771	5.80422948373771	4.21581984829169	4.21581984829169	2.82167875458571	2.82167875458571	-3.47	1816665.60293147	18.3249450497859	8.2729202232068	4.03198128713839	157.421810917679	19.1945673823474	17.2485354998517	5.78324494636494	0	0	0	4.79453718407182	0	0	0	18.1991012053848	35.9338989874941	29.2325026406174	26.8928441155296	19.005126045472	28.8382100921138	0	4.98397852094721	0	0	21.3293926238326	65.8739891794445	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.0966160911447	4.79453718407182	0	11.126902983394	54.7470861960505	0	23.0549651457488	0	60.55	0	4.79453718407182	0	5.78324494636494	22.8119869915487	16.4663764237781	12.1520402136678	45.6141669744236	30.4623118454595	4.98397852094721	14.2105888614001	15.9996261178155	0	15.465083594316	1.07316895415422	2.67541617364087	1.60956478406282	11.4362558771211	8.3824117716799	0	4.69180606054302	0.136363636363636	27	1	5	0	0	0	2	1	3	4	1	5	7	0	0	0	3	4.4894	107.4717	5.50584540598156
CHEMBL1684776	COc1cc(OC)c(C2CC(c3ccco3)=NN2C(C)=O)cc1OC	12.1135793808264	-0.312633219954649	12.1135793808264	0.163524003737297	0.833508513875539	344.367	324.207	344.13722174	132	0	0.239644517890163	-0.496244283120061	0.496244283120061	0.239644517890163	1.16	1.84	2.4	16.5105036200839	9.98810457088475	2.34628466522133	-2.23282291347945	2.4248170260664	-2.2438444783611	6.00601684975484	-0.130122066622852	2.04206497534053	798.047801276422	17.9743270157587	14.6068770396435	14.6068770396435	12.0832486579691	7.79699949848656	7.79699949848656	5.55664653504235	5.55664653504235	4.13348629510989	4.13348629510989	2.94762233789056	2.94762233789056	-2.96	698179.57892688	16.8823980000055	6.88197316569713	3.0461060663859	145.323982316144	18.6277397984535	17.2214442549291	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	0	18.1991012053848	24.9743773827752	33.6343964486196	23.4222769825253	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	41.8523301800569	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	37.9571698799093	4.79453718407182	0	30.710098562336	40.0471897322786	0	0	0	73.5	0	4.79453718407182	0	11.9490205584995	35.1412895444229	5.563451491697	11.9326497236452	39.7252897563949	12.1327341369232	5.10140752573972	18.6277397984535	21.6411725351935	0	12.1135793808264	5.88645164084152	1.50249451478122	2.20581619530528	6.86979161938217	2.09644476983988	1.48096017573696	4.70328916809301	0.333333333333333	25	0	7	0	1	1	1	1	2	6	0	7	5	0	0	0	3	3.003	91.221	5.0467236633327
CHEMBL521819	COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc(OC)c(OC)cc1OC	12.3769792454019	-0.218818604602334	12.3769792454019	0.218818604602334	0.543558386334805	414.454	388.246	414.167853172	160	0	0.17818253347675	-0.495988123002334	0.495988123002334	0.17818253347675	0.533333333333333	0.833333333333333	1.13333333333333	16.5161731897439	10.1026042899029	2.1127042000626	-2.11821146482265	2.3599755993479	-1.95270116052299	6.04460234945659	-0.109842469254519	2.2735974805094	869.553184932553	22.0956473593183	17.9765401867641	17.9765401867641	14.5017935179918	9.00912704121112	9.00912704121112	5.9673189574998	5.9673189574998	4.32610367373731	4.32610367373731	2.76554127195469	2.76554127195469	-3.61	4217018.17997881	22.6767455750181	10.8037710253009	5.25513076550239	175.96644799664	28.4211777228003	11.4990236665678	28.7812922795006	0	0	0	4.79453718407182	0	0	0	0	36.4368145642587	23.2596371203172	42.6587852476652	33.2157149068721	17.9352851600327	0	0	0	0	42.6587852476652	47.5444114709082	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	45.6239739830974	0	12.1520402136678	79.0762937351794	0	0	28.4211777228003	31.8787429328714	0	12.3769792454019	0	1.36221716321464	3.05250607165463	6.88064363362718	6.18016828336273	0	9.26874266986757	0.260869565217391	30	0	7	0	0	0	2	0	2	7	0	7	10	0	0	0	2	4.0339	115.271	5.33724216831843
CHEMBL4205293	COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc2ccccc2nc1Cl	12.3079304453263	-0.202719225035693	12.3079304453263	0.202719225035693	0.395747867562256	409.869	389.709	409.1080858	148	0	0.178182060456227	-0.495988123002334	0.495988123002334	0.178182060456227	0.862068965517241	1.48275862068966	2.17241379310345	35.4956971573547	10.108346207779	2.09868533894586	-2.11480729517167	2.34797985849831	-1.94626015946781	6.31058729620135	-0.109841744407625	1.81849304992376	1105.47329989947	20.8027541405048	16.3090241914505	17.064953137469	14.0495751531579	8.80820556612831	9.18617003913754	6.07928571074889	6.43729879819921	4.29478805617586	4.59752137188471	2.80812411341204	3.01672538118977	-3.31	3546333.27760727	20.4249203982961	9.25664805729593	4.75748050540596	173.735564704493	14.2105888614001	10.9026216501767	17.2822686129328	0	0	0	4.79453718407182	4.98397852094721	0	0	29.8000410956173	42.5031816327204	22.5794942663204	26.8460933414489	19.005126045472	40.4391499823463	0	4.98397852094721	0	0	21.3293926238326	70.8966224931858	0	17.2485354998517	14.2105888614001	0	17.2485354998517	11.6009398902325	32.0966160911447	4.79453718407182	0	11.126902983394	54.616609692899	5.15310981689279	23.0549651457488	0	57.65	0	4.79453718407182	0	5.78324494636494	33.5285483001385	10.9029249320811	12.1520402136678	45.6141669744236	30.331835342308	4.98397852094721	25.8115287516327	15.9285304926656	6.22719149963519	16.6557231325321	1.29897676443624	2.1754986766636	1.45800535291818	13.0119846349566	6.20639608003695	0	4.64880447726671	0.130434782608696	29	0	5	0	0	0	2	1	3	5	0	6	7	0	0	0	3	5.2097	115.926	5.50584540598156
CHEMBL4216099	COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc2ccccc2nc1Oc1ccccc1	12.6685145381615	-0.207724369068615	12.6685145381615	0.207724369068615	0.267356989504745	467.521	442.321	467.1732729	176	0	0.226599430728805	-0.495988123002334	0.495988123002334	0.226599430728805	0.714285714285714	1.34285714285714	2.05714285714286	16.511086771163	10.1034624716593	2.10709509725821	-2.11522484705411	2.3498200856014	-1.94924465946028	6.04640701159703	-0.109842561477533	1.61103598625996	1393.36899433753	24.6227450968138	19.7260593548533	19.7260593548533	17.1052180458237	10.9381552226105	10.9381552226105	7.50874293475833	7.50874293475833	5.2646469531124	5.2646469531124	3.4983951806689	3.4983951806689	-4.58	95639311.7910837	23.5739118578948	11.0275882845518	5.67714570529804	203.602937913182	18.9474518152002	11.4990236665678	17.2822686129328	5.87998833643537	0	0	4.79453718407182	4.98397852094721	0	0	36.3982024107697	54.6359157696436	22.5794942663204	26.8460933414489	23.741988999272	28.8382100921138	0	4.98397852094721	0	0	21.3293926238326	96.0753480186011	0	28.878035669571	18.9474518152002	0	28.878035669571	0	32.0966160911447	4.79453718407182	0	11.126902983394	84.9484450352071	0	23.0549651457488	0	66.88	0	4.79453718407182	0	5.78324494636494	40.004938652965	10.9029249320811	12.1520402136678	45.6141669744236	60.6636706846161	4.98397852094721	18.9474518152002	22.1017005502307	0	17.3235055120894	0.949645358616318	2.18770707890158	2.52607278627968	22.5901271842415	6.32297138762913	0	4.66493680867835	0.103448275862069	35	0	6	0	0	0	3	1	4	6	0	6	9	0	0	0	4	6.34860000000001	137.432	5.13727247168203
CHEMBL3753885	COc1cc(OC)cc(-c2n[nH]nc2-c2c[nH]c3ccccc23)c1	5.35165332896754	0.705765437347779	5.35165332896754	0.705765437347779	0.601772280491113	320.352	304.224	320.127325752	120	0	0.122734022820611	-0.496600687774218	0.496600687774218	0.122734022820611	0.875	1.58333333333333	2.33333333333333	16.4755819642895	10.0371318428578	2.17005314709452	-2.07353103721431	2.35673225217734	-1.89933100889034	5.97199888373462	0.39442343144003	1.89381774247958	980.857337246864	16.5182970901287	13.3297259254447	13.3297259254447	11.7963562955338	7.50592340833964	7.50592340833964	5.3700950921642	5.3700950921642	4.01715656616684	4.01715656616684	2.83155005438546	2.83155005438546	-3.28	706759.261981481	14.3210282981041	5.73269935653762	2.28493994367543	137.978754691898	14.4577044285473	22.8868796562647	0	0	0	0	0	0	15.4107487122569	0	18.1991012053848	18.1991012053848	34.2930385555497	14.2195950825551	9.4737259076001	10.9029249320811	0	20.3947272332041	0	0	14.2195950825551	48.6614130508444	0	34.0137826396587	9.4737259076001	0	11.4990236665678	0	34.6143223157592	0	0	0	48.6614130508444	0	33.417683905172	0	75.82	0	0	0	0	11.4990236665678	33.417683905172	0	14.2195950825551	42.5950459823827	26.4610943016658	9.4737259076001	10.7033066579351	0	3.26918131141345	12.5261410042412	4.45902762030738	1.41153087469556	13.7624838172056	1.94784155328798	0	3.25382049424708	0.111111111111111	24	2	6	0	0	0	2	2	4	4	2	6	4	0	0	0	4	3.6372	92.2154	7.42021640338319
CHEMBL3409061	COc1cc(OC)cc(/C(C#N)=C/c2c[nH]c3ccccc23)c1	9.56742315444696	0.548104686318972	9.56742315444696	0.548104686318972	0.733032114958881	304.349	288.221	304.121177752	114	0	0.122698575827706	-0.496601301130643	0.496601301130643	0.122698575827706	1.08695652173913	1.78260869565217	2.43478260869565	16.4755615798784	10.0264868584766	2.08254601255571	-2.0737213772497	2.29013437526125	-1.9030933064955	5.97531439878393	0.393908721129877	2.11045903519492	894.259467169239	16.2338400397525	12.9598625991343	12.9598625991343	11.2450447005176	7.16245328427932	7.16245328427932	5.06075746634814	5.06075746634814	3.70398237498367	3.70398237498367	2.51198112422237	2.51198112422237	-3.19	281677.046745752	14.7350201975672	6.28540458259894	2.90023885629483	134.134099958592	14.4577044285473	11.4990236665678	0	0	0	0	0	0	5.26189155473849	0	18.1991012053848	29.8385728039157	28.7295870638527	25.8619209254166	9.4737259076001	22.5520495689842	5.26189155473849	4.98397852094721	0	0	14.2195950825551	59.7883160342384	0	17.5682449793601	9.4737259076001	0	11.4990236665678	0	19.2035736035023	0	11.3311128675308	11.126902983394	48.6614130508444	0	22.5520495689842	0	58.04	0	5.26189155473849	0	0	17.0721281966371	22.029827915475	0	20.2859621510167	48.6710660892166	11.0531998337395	9.4737259076001	10.5493006110719	0	3.21080829554044	10.6462297388091	3.31864213277904	1.30449383765852	15.6843985784805	3.77029525699169	0	3.18249821533552	0.105263157894737	23	1	4	0	0	0	2	1	3	3	1	4	4	0	0	0	3	4.24928	91.3287	7.1249387366083
CHEMBL3409058	COc1cc(OC)cc(/C(C#N)=C/c2nc3ccccc3s2)c1	9.5197726127488	0.515051965230537	9.5197726127488	0.515051965230537	0.668992200594338	322.389	308.277	322.077598688	114	0	0.122698587436174	-0.496601301084634	0.496601301084634	0.122698587436174	1.1304347826087	1.82608695652174	2.43478260869565	32.1335390063637	10.0614656855361	2.08443116411429	-2.07024757577252	2.29524612474254	-1.90313020546133	7.18935421496227	0.393908497244254	2.06485392092341	866.911439898706	16.2338400397525	12.7379742159085	13.5544707968362	11.228207948112	6.94056490105352	7.75706148198125	4.79098458193915	5.8532115790291	3.36114027871912	4.34455091436666	2.21834302814449	3.12928940663542	-2.84	271968.714575709	15.070998449087	6.50777149203828	3.17416038656388	137.784950788935	9.4737259076001	16.5066473634206	0	0	0	0	0	4.98397852094721	5.26189155473849	11.3367858779347	12.1327341369232	35.9049398723773	6.06636706846161	36.078541559502	9.4737259076001	33.2025311489232	5.26189155473849	4.98397852094721	0	0	14.2195950825551	53.035644667781	0	17.5682449793601	9.4737259076001	0	11.4990236665678	11.3367858779347	19.2035736035023	0	11.3311128675308	10.5710751885498	42.4645694792313	0	21.8657452709885	0	55.14	0	5.26189155473849	0	0	17.0721281966371	20.7876958226351	0	37.6987681357853	36.3982024107697	11.0531998337395	9.4737259076001	11.6177141914056	1.55443517993617	4.53966868228773	10.3156399596876	2.18840262030738	1.28666645670614	15.5365590564738	1.79055555555556	0	3.17035829764004	0.111111111111111	23	0	4	0	0	0	2	1	3	5	0	5	4	0	0	0	3	4.37768	92.65	5.56224943717961
CHEMBL472248	COc1cc(OC)cc(C(=O)c2csc(-c3ccccc3)n2)c1	12.6603083270345	-0.152193405139833	12.6603083270345	0.152193405139833	0.663846408408377	325.389	310.269	325.07726434	116	0	0.212000994484365	-0.496599623507577	0.496599623507577	0.212000994484365	1	1.65217391304348	2.26086956521739	32.1334811502875	10.084248798472	2.15808203286062	-2.06421634300706	2.27065579233127	-2.02684017461975	7.12928459211688	0.102954231712847	1.93593898630148	805.042917044925	16.2338400397525	12.776359180062	13.5928557609898	11.2070398980568	6.99731856243758	7.87697137369247	4.83438883148326	5.69249168334128	3.37119490244906	4.26255615703327	2.17776237822733	2.98398380773847	-2.66	298084.318057928	15.2439512250248	6.62303649497106	3.24379162855789	137.88904168523	9.4737259076001	22.200575358269	0	5.78324494636494	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	30.331835342308	12.1327341369232	22.5733328223215	14.2195950825551	14.2682630916719	17.1200308242997	0	4.98397852094721	0	0	14.2195950825551	65.1683788047043	0	22.0700988551176	9.4737259076001	0	11.4990236665678	11.3367858779347	24.9868185498672	0	0	16.0519166706173	53.9109993181588	0	10.5710751885498	0	48.42	0	4.79453718407182	0	5.78324494636494	22.7564031531133	10.5710751885498	11.3367858779347	37.7987590584058	30.331835342308	4.98397852094721	9.4737259076001	10.4157693270401	1.45110184660284	17.1154472159234	2.59739690938104	1.91207745443857	0.998199993215326	14.9001285056033	0	0	3.10987874779541	0.111111111111111	23	0	4	0	0	0	2	1	3	5	0	5	5	0	0	0	3	4.0583	90.5285	6.52143350440616
CHEMBL2159682	COc1cc(OCCCN2CCCCC2)c(C(=O)c2ccc(OCc3ccccc3)cc2)c(OCc2ccccc2)c1	14.0197318075276	-0.17930126828305	14.0197318075276	0.17930126828305	0.117803968058301	565.71	526.398	565.282823348	218	0	0.200023195151723	-0.496480087416429	0.496480087416429	0.200023195151723	0.69047619047619	1.28571428571429	1.9047619047619	16.4967204314231	10.0041342133802	2.23133553062229	-2.25910966378167	2.36733960452348	-2.30854375074504	6.12361805725526	0.102481567344957	1.35264745443718	1400.41981560409	28.9867061274927	24.2971271667188	24.2971271667188	20.6910044834506	14.7481194481161	14.7481194481161	10.5050347372324	10.5050347372324	7.42919079337962	7.42919079337962	5.11154140836644	5.11154140836644	-4.29	4609269531.86291	29.2108989069014	15.0833485852786	8.13787075697498	248.351696645194	23.8473615460507	41.7752627538585	0	5.78324494636494	0	0	4.79453718407182	0	0	0	67.0844923075421	67.7443489378436	24.2409420345328	13.7166795057905	23.741988999272	5.78324494636494	0	4.89990973085048	0	38.8970504207299	33.3509487235282	119.315679062174	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	44.0341034007436	13.2137639290258	0	52.7316296425638	97.0618730953858	0	0	0	57.23	0	4.79453718407182	0	5.78324494636494	53.9455962100684	37.1819938240577	19.262464868778	31.375265815124	72.7964048215393	4.89990973085048	18.9474518152002	24.0377222358991	0	16.5061616467768	0	2.99853664924532	1.9820607693532	30.633595101558	4.70222813156639	4.53641304388523	1.60328242171597	0.305555555555556	42	0	6	0	1	1	4	0	4	6	0	6	14	0	1	1	5	7.33900000000001	164.8195	5.45917018588892
CHEMBL2346984	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	13.1044111409741	-1.66963697667716	13.1044111409741	0.009484966826237	0.164013126152996	516.543	484.287	516.199547224	200	0	0.228743583777913	-0.507966250779788	0.507966250779788	0.228743583777913	1.02702702702703	1.7027027027027	2.2972972972973	16.7060117479623	9.97668267567147	2.44721006521671	-2.39404138738369	2.40783422006169	-2.59617237501428	6.10619897624198	-0.277174321674912	2.02039574983445	1148.76708261963	27.2752919240799	20.7360417966934	20.7360417966934	17.5649883633119	11.6172250543121	11.6172250543121	8.86896612937459	8.86896612937459	5.92123337786555	5.92123337786555	3.80089232771331	3.80089232771331	-3.41	102617200.2413	28.1658426511673	12.219475262726	6.48218928645422	213.845152125353	44.8497532304444	52.9773643758258	5.78324494636494	6.29002672933521	0	0	4.79453718407182	0	0	0	29.8578788806602	44.0405017577614	11.6298185601586	13.7166795057905	49.6442904145162	11.8592650531988	0	0	0	50.9741883026357	13.7166795057905	64.7473345611361	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	80.8449811015281	11.1576845767261	0	35.332366058544	48.0569800860451	0	6.07602010683388	0	166.14	48.8455310244902	35.433701553116	0	34.7962601061717	5.563451491697	5.57310453006927	37.4609389603301	18.2087542437571	13.8474743993812	0	14.2105888614001	16.5967188948433	0	13.1044111409741	60.6184661834716	1.65484620756249	-0.882039996916699	7.55010814919788	-2.85456783503056	3.07054251280806	1.30818140975654	0.37037037037037	37	6	10	0	1	1	2	0	2	10	6	10	9	0	1	1	3	1.6899	133.6603	4.23612296850435
CHEMBL2346983	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	13.1513580509018	-1.54005364334383	13.1513580509018	0.012157475644579	0.17558835428974	530.57	496.298	530.215197288	206	0	0.228743912088134	-0.507966250779788	0.507966250779788	0.228743912088134	1.05263157894737	1.73684210526316	2.31578947368421	16.7101040337761	9.97529438854792	2.45786120151105	-2.40890970618826	2.40881991742308	-2.6022663049992	6.10620459014124	-0.281524582269428	2.01669395947195	1165.14707813256	27.9823987052664	21.6970764916573	21.6970764916573	18.1029931657727	12.0029767154244	12.0029767154244	9.07869151974604	9.07869151974604	6.16560470680579	6.16560470680579	4.07724662509441	4.07724662509441	-3.41	171554344.98761	29.1504827087212	12.8994853357807	6.52675406733616	220.52940571706	44.4800887894037	52.9773643758258	5.78324494636494	6.29002672933521	0	0	4.79453718407182	0	0	0	29.8578788806602	44.0405017577614	18.7396161014361	13.7166795057905	49.2746259734756	11.8592650531988	0	0	0	50.9741883026357	20.826477047068	64.7473345611361	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	82.8482512479649	15.8945475305261	0	35.332366058544	48.0569800860451	0	6.07602010683388	0	155.14	43.0960191912063	30.3271741582753	0	40.5457719394556	5.563451491697	5.57310453006927	44.5707365016077	12.1327341369232	19.9234945062151	0	18.9474518152002	22.0987476382824	0	13.1513580509018	51.4466333204845	1.74165862305771	-0.755198139034948	7.6309241214201	-1.53733666401734	3.24151473503029	2.64836498054222	0.392857142857143	38	5	10	0	1	1	2	0	2	10	5	10	10	0	1	1	3	2.344	138.4505	4.31975516295739
CHEMBL1940255	COc1cc(Sc2c(-c3cc[nH]c3)[nH]c3ccccc23)cc(OC)c1OC	5.49738780234316	0.591791409465021	5.49738780234316	0.591791409465021	0.473962306722442	380.469	360.309	380.1194635	138	0	0.202838551470958	-0.492672287456288	0.492672287456288	0.202838551470958	0.888888888888889	1.62962962962963	2.25925925925926	32.1665806364313	10.1910222002179	2.18015046590044	-2.13789505122607	2.45892011681758	-1.94867950636294	7.99351094710034	0.322766110341212	1.85462987749756	1045.42268476408	18.8027541405049	15.3291455845621	16.1456421654898	13.2450447005176	8.46545027683271	9.28194685776044	5.93749155119648	7.0212685076833	4.40320336890918	5.50276938297779	3.1387013830301	4.26522977236547	-2.99	2840012.64714776	17.4251381123533	7.32495233772606	3.12511959130623	161.204148962465	24.1785459032946	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	29.9609861547759	24.2654682738464	38.6510305180398	27.0233206186811	14.2105888614001	22.6648098814722	0	9.96795704189442	0	9.79096695103555	21.3293926238326	54.8582566224574	0	28.5059149863972	14.2105888614001	0	17.2485354998517	11.7618849493911	31.297349665727	0	0	0	64.649223573493	0	22.1603044186265	0	59.27	0	0	0	0	17.2485354998517	26.5650471551973	5.3862242144648	33.0912775732237	30.592788348611	34.2334253157409	14.2105888614001	16.4265421461922	1.66618197278912	8.82586973523978	1.17356641576384	3.29257876144285	1.87398717666079	14.2959572152501	3.91536281699702	0	4.86328709299759	0.142857142857143	27	2	5	0	0	0	2	2	4	4	2	6	6	0	0	0	4	5.34	108.3064	6.30102999566398
CHEMBL3597223	COc1cc(Sc2c(-c3ccccc3)[nH]c3c(Cl)c(Cl)ccc23)cc(OC)c1OC	6.50771228831294	0.502860940800155	6.50771228831294	0.502860940800155	0.327499282010174	460.382	441.23	459.046269828	154	0	0.202838551470958	-0.492672287456288	0.492672287456288	0.202838551470958	0.833333333333333	1.5	2.1	35.4982634824513	10.1357336195117	2.19800372315577	-2.13961758206388	2.47396084692356	-1.94892761349159	7.99353189960213	0.322766105824212	1.91585395203347	1183.27060205006	21.2503478976976	16.5850745305805	18.9134290035452	14.5664119055635	9.09939781398565	10.6718233409318	6.44218213953979	8.31112369577645	4.7371452108582	6.64099596818576	3.32640176303703	4.81456049031486	-2.47	9001080.27448647	20.7886890258131	8.72034143015992	3.68911829072974	188.601520995214	19.1945673823474	0	11.4990236665678	5.74951183328391	0	0	0	0	0	0	71.3619671406258	23.7625526970818	15.1771911655003	42.58528796378	14.2105888614001	45.8666896619372	0	4.98397852094721	0	9.79096695103555	21.3293926238326	64.6425702436371	0	28.5059149863972	14.2105888614001	0	17.2485354998517	34.9637647298561	26.3133711447798	0	0	0	64.38827056719	10.0452666274827	22.1603044186265	0	43.48	0	0	0	0	27.2938021273344	31.9512713696621	0	33.0912775732237	42.4645694792313	17.1167126578704	37.4124686418652	16.4652521417709	14.3595100677806	5.43526888070043	1.99949898277595	2.82158386348367	1.75411504059757	17.7527578511934	0	0	4.80090206058633	0.130434782608696	30	1	4	0	0	0	3	1	4	4	1	7	6	0	0	0	4	7.3187	123.9757	7.72124639904717
CHEMBL1940258	COc1cc(Sc2c(-c3cccs3)[nH]c3ccccc23)cc(OC)c1OC	5.50444541551188	0.598849022633745	5.50444541551188	0.598849022633745	0.428531188183166	397.521	378.369	397.080635468	138	0	0.202838551471015	-0.492672287456259	0.492672287456259	0.202838551471015	0.888888888888889	1.62962962962963	2.25925925925926	32.1666301485441	10.2238267828776	2.18221015144045	-2.1376306644898	2.46456303211716	-1.94852179930068	7.99361570316472	0.322766121735012	1.85462987749756	1045.42268476408	18.8027541405049	15.237393875026	16.8703870368814	13.2450447005176	8.37258461200905	10.0687340041917	5.81511360283097	7.84658475231667	4.28415117617674	6.27107559640259	3.05034678606182	4.96540796218188	-2.57	2840012.64714776	17.8244619446258	7.58188654918951	3.26241344405255	165.635351811862	19.1945673823474	0	11.4990236665678	5.74951183328391	0	0	0	0	0	11.3367858779347	36.0273532232376	29.6455310443124	20.6938918831166	31.9004678123824	14.2105888614001	34.0015957594069	0	4.98397852094721	0	9.79096695103555	21.3293926238326	53.9109993181588	0	27.8196106884015	14.2105888614001	0	17.2485354998517	23.0986708273258	26.3133711447798	0	0	0	63.7019662691943	0	21.4740001206308	0	43.48	0	0	0	0	17.2485354998517	16.1061121879825	15.1588548836839	44.4280634511585	18.1991012053848	40.6958766337212	14.2105888614001	16.4464562706013	3.41013687734557	6.98150092907534	3.2861103027197	2.25073462564038	1.89859880217519	16.5133943372778	0	0	4.87973452183138	0.142857142857143	27	1	4	0	0	0	2	2	4	5	1	6	6	0	0	0	4	6.07340000000001	111.8327	6.69897000433602
CHEMBL3896728	COc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@@H]2C)ccc1O	9.82368906285601	-0.055626889644748	9.82368906285601	0.019168556311414	0.90517401654635	342.391	320.215	342.146723804	132	0	0.230800377665969	-0.504254586662685	0.504254586662685	0.230800377665969	0.92	1.56	2.28	16.6968813680226	9.85102668858527	2.40723089529323	-2.17296498501363	2.50425054388248	-2.09461929264041	5.45811461834785	0.028804104611719	1.62673711779698	766.651134988674	17.5516772849483	14.5608162304382	14.5608162304382	12.079718698119	8.50110086488434	8.50110086488434	6.73950232965115	6.73950232965115	5.33511611351091	5.33511611351091	3.68277208385294	3.68277208385294	-2.4	874346.788143469	16.0892578125	6.1519611264732	2.6842088918793	146.644786603899	24.0539792100409	0	22.9980473331356	6.79294230609983	0	0	0	0	0	0	25.9802085363045	47.2281833495632	0	19.3177303167741	24.0539792100409	0	0	0	11.8358120923228	26.0554071748779	13.9027398473774	47.5251053941637	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	19.0092672422181	4.73686295380005	11.8358120923228	37.1823101582719	36.3982024107697	0	0	0	57.15	0	5.10652739484071	0	24.7503869148803	17.5853239256067	22.6259266499618	0	13.1761646097391	30.331835342308	13.8474743993812	18.9474518152002	22.5410273391234	0	0	9.82368906285601	2.10563581296716	2.817193019923	11.3971596713372	-0.074795445956162	4.6720240845894	1.55139978849339	0.4	25	1	5	0	2	2	2	0	2	5	1	5	3	0	1	1	4	4.2143	92.1188000000001	5.29166409731774
CHEMBL3352886	COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCl)C(=O)N32)ccc1O	13.2480737433862	-0.599795603426556	13.2480737433862	0.01210290022294	0.495231042127009	425.872	405.712	425.1142338	154	0	0.327836358389832	-0.504254587933311	0.504254587933311	0.327836358389832	1.23333333333333	2.03333333333333	2.8	35.4956637956925	9.88468913466885	2.51885772106358	-2.35732587557256	2.44777474141791	-2.43645586796491	6.18192205663393	-0.127985930101354	1.72975210233578	1174.399080826	20.9908348737037	16.261822897167	17.0177518431854	14.5452438555083	9.70814593032695	10.2426684141518	7.48525905362513	7.86322352663436	5.96201629705368	6.13104714799938	4.63041941348718	4.79945026443289	-3.19	11387533.1767832	18.8143589922677	6.95030792160333	2.58175569939486	177.340953635504	14.827368869588	12.0836816582959	11.4990236665678	0	5.90717972935151	6.03111451233807	14.5943566457728	4.79453718407182	0	11.6009398902325	24.2654682738464	29.3260041887788	35.4424344007384	7.10979754127753	19.4324647167844	34.4421590640031	0	14.7837979826482	0	18.5045032812219	19.5345573921604	59.2854004574737	0	11.4990236665678	4.73686295380005	4.79453718407182	11.4990236665678	11.6009398902325	57.4050178404869	11.2153588069978	0	22.8626718073904	42.4645694792313	0	10.9029249320811	0	85.87	12.0836816582959	14.6956017629844	0	30.1125659258564	12.1703334562099	27.7237559103235	12.009707272128	23.0990109362353	24.2654682738464	4.98397852094721	16.3378028440326	5.28390759207723	5.85103817122877	32.6543345651018	11.0867517710286	3.59702806122449	0.275477168701376	11.4413816276094	0.438912903124213	0.17313828000336	1.47580763767858	0.272727272727273	30	2	7	0	2	2	2	1	3	4	2	8	4	0	1	1	5	3.3992	111.9605	4.53610701101409
CHEMBL3359332	COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(Br)cc4)C(=O)N32)ccc1O	13.778822042706	-0.616247742924331	13.778822042706	0.014971771371032	0.357497917642069	532.394	510.218	531.079368284	176	0	0.328117261178016	-0.504254587933311	0.504254587933311	0.328117261178016	1.08571428571429	1.85714285714286	2.62857142857143	79.9187313613261	9.88460562281035	2.5211022941817	-2.35743685987996	2.45122185288365	-2.43622057867574	9.1030007081176	-0.128544822805425	1.48208170886957	1479.82038907911	24.2668557556426	18.8641171927389	20.4501137318536	16.9567287958307	11.3047875205583	12.0977857901157	8.85725008307881	9.7729256118705	6.907839406866	7.43650491990423	5.25800563166251	5.52233838818163	-3.78	159130107.939489	21.7332625610532	8.16343991644352	3.3929542573219	209.597387105931	14.827368869588	12.0836816582959	11.4990236665678	0	5.90717972935151	6.03111451233807	14.5943566457728	4.79453718407182	0	0	52.328146308719	47.022189817399	27.4903940656879	13.6545539471901	19.4324647167844	38.77116307172	0	14.7837979826482	0	25.0492596871345	7.10979754127753	93.5870397388496	0	11.4990236665678	4.73686295380005	4.79453718407182	11.4990236665678	15.9299438979493	44.9802579896039	17.7601152129104	0	28.4261232990874	71.2027572689101	0	10.9029249320811	0	85.87	12.0836816582959	14.6956017629844	0	24.232562480886	12.1703334562099	37.7599269178529	12.009707272128	23.0990109362353	48.5309365476929	20.9139224188966	4.73686295380005	6.28226955457423	3.42675085716881	33.9159173234006	11.2168570905718	4.49886089481373	0.122905884908276	19.1554047775395	0.436980478919963	0.206595070126816	1.4874580679762	0.185185185185185	35	2	7	0	2	2	3	1	4	4	2	8	4	0	1	1	6	5.1231	134.2195	4.92081875395238
CHEMBL3359331	COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)ccc1O	13.769170367221	-0.666960978835979	13.769170367221	0.001940163739302	0.409059907236963	473.916	453.756	473.1142338	170	0	0.332457481365987	-0.504254587933311	0.504254587933311	0.332457481365987	1.05882352941176	1.82352941176471	2.58823529411765	35.4956920978275	9.88458774604888	2.52725353899421	-2.35701701812347	2.45648295048664	-2.43633634071435	6.30468687169594	-0.119723147353105	1.5497328681614	1462.93965963368	23.5597489744561	18.1570104115524	18.9129393575708	16.4735655482363	10.8586131616982	11.2365776347074	8.45646583108683	8.89290161155881	6.65345876531871	6.90543508065819	5.11313100885501	5.23911916652475	-3.97	99324948.938411	20.6238209319217	7.53172068436132	2.90032363741159	199.668163612775	14.827368869588	12.0836816582959	11.4990236665678	0	5.90717972935151	6.03111451233807	9.6944469149223	9.6944469149223	0	0	35.8664081640789	53.5914724626253	28.0403078635968	12.7971838159611	19.4324647167844	40.1295453386867	0	9.88388825179769	0	18.5045032812219	12.009707272128	88.5735020450615	0	11.4990236665678	9.63677268465053	10.4819234587554	11.4990236665678	11.6009398902325	40.0803482587535	11.2153588069978	0	22.8626718073904	66.7300377530777	5.02263331374133	10.9029249320811	0	85.87	18.114796170634	14.6956017629844	0	11.6566915626354	22.8803530446348	27.7237559103235	12.009707272128	47.3644792100818	24.2654682738464	4.98397852094721	16.3378028440326	5.33080931179267	6.02406537346616	33.7118362562094	11.701201224222	4.00628403985051	0.019358042928016	17.9391780467133	0.402508170963859	0	1.4758706449652	0.153846153846154	34	2	7	0	2	2	3	1	4	4	2	8	3	0	1	1	6	5.0184	128.4655	4.87289520163519
CHEMBL3359330	COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N32)ccc1O	13.7969599552784	-4.62860710744806	13.7969599552784	0.092688178812991	0.364662016507518	507.468	487.308	507.14059078	188	0	0.415985868017459	-0.504254587933311	0.504254587933311	0.415985868017459	1.02702702702703	1.81081081081081	2.56756756756757	19.41319191628	9.88456004118335	2.530269638984	-2.3570729230259	2.46045221062781	-2.43635663581871	6.21653268209385	-0.13721186217878	1.52543379163724	1578.91130992675	26.0597489744561	19.4129393575708	19.4129393575708	17.6848904136415	11.4865776347074	11.4865776347074	9.02813646818223	9.02813646818223	7.00031368317179	7.00031368317179	5.34429327928147	5.34429327928147	-4.47	311222569.61551	22.9601581915922	8.02114249319622	3.43015460935784	208.226445709068	14.827368869588	12.0836816582959	11.4990236665678	0	5.90717972935151	12.2074130297815	9.6944469149223	9.6944469149223	13.1712451430245	0	30.331835342308	47.5251053941637	23.0176745498555	18.3606353076581	32.6037098598089	28.5286054484542	0	9.88388825179769	0	24.6808017986654	12.009707272128	89.1143202230172	0	11.4990236665678	9.63677268465053	23.6531686017798	11.4990236665678	0	40.0803482587535	17.3916573244413	0	28.4261232990874	66.7300377530777	0	10.9029249320811	0	85.87	35.761725909126	27.8668469060088	0	23.6072315641774	11.2573794865455	33.4990202915518	30.2088084775128	12.1327341369232	24.2654682738464	4.98397852094721	4.73686295380005	45.4192934772384	0	33.0232894038648	11.033376159852	1.84509591660611	-0.508437729436729	13.9669006883244	-4.42910309982649	0	1.39958518337754	0.185185185185185	37	2	7	0	2	2	3	1	4	4	2	10	3	0	1	1	6	5.3838	128.4575	4.93181413825384
CHEMBL483004	COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	12.8257136558327	-0.332977135298564	12.8257136558327	0.026261941504997	0.672787115132083	428.437	404.245	428.147117728	164	0	0.309834756986305	-0.492704261199167	0.492704261199167	0.309834756986305	0.870967741935484	1.58064516129032	2.2258064516129	16.7017114805861	9.66956909319484	2.49167828809236	-2.34375478172666	2.55593702264938	-2.31527626158243	5.79042281769815	-0.141195460422386	1.75694039707868	1021.35248366419	21.6979416548903	17.8514082824083	17.8514082824083	15.1044167080243	10.0668045770363	10.0668045770363	7.7677534375011	7.7677534375011	6.38734735358636	6.38734735358636	5.07273828675568	5.07273828675568	-3.29	20715263.5737188	19.6603759283343	7.44117952094441	2.84520056623826	179.441705829928	33.1580406766003	0	22.9980473331356	18.2919659726676	0	5.96930528795185	4.79453718407182	0	0	0	0	35.7468258117048	17.3992635840198	40.9639781757845	37.9525778606722	5.96930528795185	0	0	11.8358120923228	12.3387276690874	41.8390144357229	34.8894556804758	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	47.8083197236747	15.9522217607979	11.8358120923228	22.6082605212524	18.1991012053848	0	0	0	81.68	0	4.79453718407182	0	30.5159657325359	47.5247745871424	16.690354475091	0	28.4391901651101	18.1991012053848	0	33.1580406766003	39.1623153329922	0	12.8257136558327	0	2.82476208847737	2.62047256106554	5.73366756424792	0.659204223356009	0.513684922647766	6.32684631804716	0.434782608695652	31	0	8	1	2	3	2	0	2	8	0	8	5	0	1	1	5	2.9269	108.701	7.79588001734408
CHEMBL3964168	COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc2c1OCO2	12.7818864953389	-0.312356386999244	12.7818864953389	0.042304894179894	0.712087191699272	412.394	392.234	412.1158176	156	0	0.3098347569865	-0.49270126196736	0.49270126196736	0.3098347569865	0.9	1.66666666666667	2.43333333333333	16.7065249754565	9.66962864927056	2.49282539250345	-2.3416220332799	2.55905775224168	-2.31479329697187	5.79066798686306	-0.141195640168045	1.5907533724741	1061.83355317826	20.4050484360768	16.5585150635949	16.5585150635949	14.6902031456512	9.82765826529823	9.82765826529823	7.76603141182981	7.76603141182981	6.38100082001791	6.38100082001791	5.12127511569348	5.12127511569348	-3.29	19118683.621292	17.5584250153726	6.35272478625879	2.3002870551005	172.070932562002	33.1580406766003	0	22.9980473331356	25.0849082787675	0	5.96930528795185	4.79453718407182	0	0	0	0	35.7468258117048	17.3992635840198	26.7443830932294	37.9525778606722	5.96930528795185	0	0	11.8358120923228	12.3387276690874	34.4123616592676	34.8894556804758	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	40.3816669472195	15.9522217607979	11.8358120923228	22.6082605212524	18.1991012053848	0	0	0	81.68	0	4.79453718407182	0	37.3089080386357	47.5247745871424	16.690354475091	0	14.2195950825551	18.1991012053848	0	33.1580406766003	39.2407436821402	0	12.7818864953389	0	2.88136148904006	2.92068659716973	5.79273006424792	0.670377062862182	0.668380276863322	3.21050099900434	0.409090909090909	30	0	8	1	3	4	2	0	2	8	0	8	3	0	1	1	6	2.6384	101.72	7.32790214206428
CHEMBL3923830	COc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C(=O)O)OCO4)cc2c1OCO2	12.2371401014109	-0.821805083144369	12.2371401014109	0.04926917989418	0.870098746473164	384.384	364.224	384.12090298	146	0	0.307241484380194	-0.492701261967656	0.492701261967656	0.307241484380194	1.03571428571429	1.75	2.5	16.7041684553835	9.6666488280812	2.41809011487319	-2.36009339182646	2.50991383693021	-2.3423475242762	5.74592842400256	-0.143883028279121	1.71142768341722	967.711838751346	19.4134846045141	15.5594755661702	15.5594755661702	13.5628819457134	9.19254559544106	9.19254559544106	7.38433439987807	7.38433439987807	5.80851622685095	5.80851622685095	4.56423806061128	4.56423806061128	-3.09	4623846.87332342	17.0387094180929	6.22219538460875	2.45656231105292	161.278964894317	28.7908421638409	0	22.9980473331356	19.3353964454836	0	5.96930528795185	4.79453718407182	0	0	0	6.92373719969062	53.2945504180248	5.91790604616139	13.0277035874389	33.5853793479128	5.96930528795185	0	0	11.8358120923228	19.262464868778	20.6956821534772	40.9558227489374	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	31.7715148362697	11.2153588069978	11.8358120923228	29.531997720943	24.2654682738464	0	0	0	83.45	11.8872113341132	9.90106457891253	0	25.4216967045224	35.1683807893455	16.690354475091	0	7.10979754127753	31.1892054735371	0	23.6843147690002	27.594850016606	0	12.2371401014109	10.0362096088435	2.83955309901738	1.18962178235492	7.60024455152431	0.667784470269589	2.27383127034101	1.56076509963234	0.380952380952381	28	1	7	1	2	3	2	0	2	6	1	7	3	0	0	0	5	3.1775	97.5188000000001	5.78781239559604
CHEMBL3923679	COc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc(OC)c1OC	5.64551773120992	0.214774187452758	5.64551773120992	0.214774187452758	0.798154611623197	370.445	344.237	370.178023932	144	0	0.230800629765041	-0.492704262987571	0.492704262987571	0.230800629765041	0.851851851851852	1.48148148148148	2.07407407407407	16.696873948096	9.67536967107755	2.35242762541529	-2.36709541127772	2.49925233379816	-2.26457613696296	5.58165646939213	0.173606027470128	1.88441118127611	835.017021323771	19.1290275541379	16.4969068990198	16.4969068990198	13.0664119055635	9.29263609879206	9.29263609879206	7.38115209089383	7.38115209089383	5.98089326196255	5.98089326196255	4.37465991864656	4.37465991864656	-2.56	2046602.69386448	17.8339769993795	6.87327656117232	2.85433376736111	159.693982310003	23.6843147690002	0	22.9980473331356	12.5424541393837	0	0	0	0	0	0	13.8474743993812	59.2124564641862	5.91790604616139	21.3293926238326	23.6843147690002	0	0	0	11.8358120923228	26.1862020684686	28.1223349299324	40.9558227489374	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	28.1223349299324	6.42082162292601	11.8358120923228	36.4557349206336	24.2654682738464	0	0	0	46.15	0	0	0	12.7108483522612	29.0843475921745	23.4832967811908	11.126902983394	21.3293926238326	0	38.1129426732277	23.6843147690002	27.8987711309654	0	0	0	3.76980555030654	4.86759098405202	8.41942342214664	1.03577829743008	4.91011987162736	4.9318440768053	0.454545454545454	27	0	5	1	1	2	2	0	2	5	0	5	4	0	0	0	4	4.4013	102.538	6.08460016478773
CHEMBL3951391	COc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc2c1OCO2	5.64957653586126	0.237146485902799	5.64957653586126	0.237146485902799	0.812021613654426	354.402	332.226	354.146723804	136	0	0.231016510344761	-0.492701263755841	0.492701263755841	0.231016510344761	0.884615384615385	1.61538461538462	2.42307692307692	16.704087318702	9.67543225011153	2.35742263521396	-2.36532508083027	2.50721409973256	-2.26376691600823	5.58834371581875	0.170830616332106	1.67257277531089	875.190538061548	17.8361343353245	15.2040136802063	15.2040136802063	12.6521983431904	9.05348978705396	9.05348978705396	7.37943006522253	7.37943006522253	5.9745467283941	5.9745467283941	4.42319674758436	4.42319674758436	-2.56	1960277.63185469	15.6759943560931	5.7269272226422	2.22566714743921	152.323209042077	23.6843147690002	0	22.9980473331356	19.3353964454836	0	0	0	0	0	0	13.8474743993812	59.2124564641862	5.91790604616139	7.10979754127753	23.6843147690002	0	0	0	11.8358120923228	26.1862020684686	20.6956821534772	40.9558227489374	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	20.6956821534772	6.42082162292601	11.8358120923228	36.4557349206336	24.2654682738464	0	0	0	46.15	0	0	0	12.7108483522612	24.3782662317065	29.4188689560616	16.690354475091	7.10979754127753	0	38.1129426732277	23.6843147690002	27.9934233348221	0	0	0	3.82640495086924	5.14637112097925	8.48465876165281	1.04695113693626	5.16885615066351	1.66666787741012	0.428571428571429	26	0	5	1	2	3	2	0	2	5	0	5	2	0	0	0	5	4.1128	95.5570000000001	5.6857113390525
CHEMBL63970	COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	12.7024950396825	-0.272519841269841	12.7024950396825	0.110613793356849	0.733489867710741	398.411	376.235	398.136553044	152	0	0.309834716864943	-0.492704261199307	0.492704261199307	0.309834716864943	0.896551724137931	1.58620689655172	2.24137931034483	16.6969840725319	9.67248561595219	2.47870295693363	-2.33534509784024	2.51919625228088	-2.31158015049665	5.78304528182542	-0.14119175237661	1.71330305411829	958.361452374993	20.1205913857006	16.5205102611341	16.5205102611341	14.1388915506349	9.53178241053016	9.53178241053016	7.46065435644655	7.46065435644655	6.07657329159025	6.07657329159025	4.78547454951547	4.78547454951547	-3.09	8122701.59979664	17.9714054355198	6.75644575360551	2.67513252494712	167.963218486025	28.4211777228003	0	22.9980473331356	12.5424541393837	0	5.96930528795185	4.79453718407182	0	0	0	0	47.3766443718634	11.8358120923228	33.8541806345069	33.2157149068721	5.96930528795185	0	0	11.8358120923228	12.3387276690874	34.7292168944453	40.9558227489374	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	40.6985221823972	15.9522217607979	11.8358120923228	22.6082605212524	24.2654682738464	0	0	0	72.45	0	4.79453718407182	0	30.5159657325359	29.6049292976485	28.8606879313009	0	21.3293926238326	24.2654682738464	0	28.4211777228003	33.1719714805497	0	12.7024950396825	0	3.10124073549173	2.53475575582493	7.8449751984127	0.767167186318972	0.639166782058196	4.73822782166126	0.409090909090909	29	0	7	1	2	3	2	0	2	7	0	7	4	0	1	1	5	2.9183	102.149	7.74472749489669
CHEMBL509850	COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc2c1OCO2	12.6586678791887	-0.251899092970522	12.6586678791887	0.126656746031746	0.73956465660784	382.368	364.224	382.105252916	144	0	0.309834716865139	-0.4927012619675	0.4927012619675	0.309834716865139	0.928571428571429	1.71428571428571	2.57142857142857	16.7042876212225	9.67254702467579	2.47998941065411	-2.33283565790683	2.52519824336678	-2.31107146917352	5.78329088229248	-0.141191933190971	1.55680780378284	998.733998551814	18.8276981668872	15.2276170423206	15.2276170423206	13.7246779882618	9.29263609879206	9.29263609879206	7.45893233077526	7.45893233077526	6.0702267580218	6.0702267580218	4.83401137845327	4.83401137845327	-3.09	7504148.65565521	15.9184234649787	5.70294113134814	2.12682260120535	160.592445218099	28.4211777228003	0	22.9980473331356	19.3353964454836	0	5.96930528795185	4.79453718407182	0	0	0	0	47.3766443718634	11.8358120923228	19.6345855519518	33.2157149068721	5.96930528795185	0	0	11.8358120923228	12.3387276690874	27.3025641179901	40.9558227489374	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	33.271869405942	15.9522217607979	11.8358120923228	22.6082605212524	24.2654682738464	0	0	0	72.45	0	4.79453718407182	0	37.3089080386357	29.6049292976485	28.8606879313009	0	7.10979754127753	24.2654682738464	0	28.4211777228003	33.2577965239126	0	12.6586678791887	0	3.15784013605442	2.82546361908961	7.91021053791887	0.778340025825145	0.813879141341262	1.59780213666938	0.380952380952381	28	0	7	1	3	4	2	0	2	7	0	7	2	0	1	1	6	2.6298	95.168	7.30102999566398
CHEMBL1288639	COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(C(=O)c5ccc(F)cc5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	13.4062848012135	-0.570691080345246	13.4062848012135	0.083619776494624	0.20781646327683	597.595	569.371	597.179895076	224	0	0.309919135836973	-0.501699479013215	0.501699479013215	0.309919135836973	0.863636363636364	1.45454545454545	2.06818181818182	19.1421518666026	9.64893462859608	2.52418678591803	-2.39626200212509	2.55786390474578	-2.37324911414197	6.08641240090377	-0.141219485082678	1.29078100621767	1746.74881841001	30.5344404691442	23.8347339711633	23.8347339711633	21.3549069435976	14.0777394858786	14.0777394858786	10.9411429742518	10.9411429742518	8.62402015328638	8.62402015328638	6.50637422407481	6.50637422407481	-5.25	16214364030.7478	27.5752551418495	10.786641322314	4.53670562454346	251.63501510742	34.1076307678473	5.8172208410459	28.7812922795006	12.5424541393837	0	5.96930528795185	9.58907436814364	4.39041504767482	0	0	0	89.4867592966303	28.6501013504003	32.7862239223773	42.7703315796594	17.4399365090004	0	0	11.8358120923228	11.9597468753094	32.9362079571741	106.43088312107	0	28.7475591664195	24.2642404192065	10.0778013223584	28.7475591664195	0	44.4784969823253	9.53140013787187	17.6530329333687	44.5715415178661	72.7964048215393	0	0	0	112.55	17.6530329333687	19.0860168106592	0	54.3606568800906	28.1893781416588	16.8142892580776	38.4850633564015	36.3982024107697	12.1327341369232	5.31678860400633	23.6843147690002	41.3468723115654	0	26.3501174816938	14.1654724298904	4.0387891981155	-0.784240394168662	19.3633414609701	0	0.277110102586169	2.90920407601389	0.235294117647059	44	2	9	1	2	3	4	0	4	9	2	10	7	0	1	1	7	5.59610000000001	156.196	5.22184874961636
CHEMBL1288636	COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5c3Cc3ccccc3-5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	13.5278283698057	-0.483069937851684	13.5278283698057	0.088434638027475	0.259378092248594	563.606	534.374000000001	563.194402268	212	0	0.309919135842414	-0.501699479013215	0.501699479013215	0.309919135842414	0.857142857142857	1.57142857142857	2.33333333333333	16.6969752666123	9.64859952182111	2.52586779750202	-2.39887224311782	2.56338491364824	-2.37468108316242	5.82946917979698	-0.141215831623029	1.29275680861584	1740.24459248649	28.5344404691442	23.1782777196872	23.1782777196872	20.5503764909573	14.0703726802826	14.0703726802826	11.1933863683561	11.1933863683561	9.21014107405475	9.21014107405475	7.30110214915772	7.30110214915772	-4.85	9690785087.71186	24.9065747368502	9.34059606658479	3.57044538763522	242.30212645092	34.1076307678473	0	22.9980473331356	12.5424541393837	0	5.96930528795185	4.79453718407182	0	0	0	36.3982024107697	69.275995784187	23.9440199899324	32.7862239223773	33.5853793479128	11.6566915626354	0	0	11.8358120923228	18.3805684982354	32.9362079571741	94.5472952115627	0	39.8744621498135	24.2642404192065	5.68738627468356	28.7475591664195	0	38.6952520359604	15.9522217607979	11.8358120923228	39.7770043337943	66.7300377530777	0	11.126902983394	0	95.48	5.91790604616139	9.90106457891253	0	54.4953179798871	11.4990236665678	28.7985623727006	36.473401049343	12.1327341369232	12.1327341369232	47.7813580832376	23.6843147690002	28.3669459513828	0	13.5278283698057	14.4967745693054	8.82105708119514	0.477925123228882	22.220534101805	0.841909270172812	0.424946552342282	2.98874564742863	0.264705882352941	42	2	8	2	2	4	4	0	4	8	2	8	5	0	1	1	8	5.79720000000001	154.6055	6.30102999566398
CHEMBL1288630	COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5c3Cc3ccccc3-5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	13.6086925673366	-0.442466196355086	13.6086925673366	0.135095033383724	0.242549284671614	577.633	546.385	577.210052332	218	0	0.309919135842429	-0.492704261199137	0.492704261199137	0.309919135842429	0.790697674418605	1.51162790697674	2.25581395348837	16.6970221419851	9.6485815508701	2.52612515297333	-2.39922130175305	2.56425020185513	-2.3747821133989	5.82958500590202	-0.141216070245358	1.2910272925741	1757.46447567961	29.2415472503308	24.1393124146511	24.1393124146511	21.0883812934181	14.4591383182284	14.4591383182284	11.3780278610699	11.3780278610699	9.39506314502666	9.39506314502666	7.48870869576671	7.48870869576671	-4.85	16310594469.0641	25.8283503738614	9.86552202819637	3.85267164607871	248.986380042628	33.7379663268066	0	22.9980473331356	12.5424541393837	0	5.96930528795185	4.79453718407182	0	0	0	36.3982024107697	69.275995784187	23.9440199899324	39.8960214636549	33.2157149068721	11.6566915626354	0	0	11.8358120923228	18.3805684982354	40.0460054984517	94.5472952115627	0	39.8744621498135	29.0011033730066	5.68738627468356	28.7475591664195	0	40.6985221823972	15.9522217607979	11.8358120923228	39.7770043337943	66.7300377530777	0	11.126902983394	0	84.48	5.91790604616139	4.79453718407182	0	30.6399005155224	35.3544411309324	28.7985623727006	22.253805966788	21.3293926238326	18.1991012053848	53.8477251516992	28.4211777228003	34.5072753637314	0	13.6086925673366	3.89283693242117	9.06193169741653	1.79177508309345	22.7138209149825	0.854151149172933	0.467999684675717	4.76818327383644	0.285714285714286	43	1	8	2	2	4	4	0	4	8	1	8	6	0	1	1	8	6.10020000000001	159.4927	5.36653154442041
CHEMBL1288629	COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5cc6ccccc6cc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	13.6315270142503	-0.459273026856902	13.6315270142503	0.149271854164878	0.170393719724826	589.644	558.396	589.210052332	222	0	0.309919135848473	-0.492704261199137	0.492704261199137	0.309919135848473	0.727272727272727	1.40909090909091	2.11363636363636	16.6970227215853	9.6486942918087	2.52501618725572	-2.39812335559362	2.56145089285577	-2.3736488161644	6.03427070002847	-0.141216154323472	1.31570288979405	1928.11433170279	29.9486540315173	24.5869061718438	24.5869061718438	21.5715445410125	14.6567320754212	14.6567320754212	11.4384847711385	11.4384847711385	9.29098390766475	9.29098390766475	7.2888941449305	7.2888941449305	-5.11	25176884020.2587	26.5125217806743	10.2605812328554	4.00755578362649	253.933503939167	33.7379663268066	0	22.9980473331356	12.5424541393837	0	5.96930528795185	4.79453718407182	0	0	0	36.3982024107697	75.3135965977167	22.9094225814711	39.8960214636549	33.2157149068721	33.2015884204946	0	0	11.8358120923228	11.9597468753094	40.0460054984517	95.553126365092	0	28.7475591664195	29.0011033730066	5.68738627468356	28.7475591664195	0	40.6985221823972	9.53140013787187	11.8358120923228	28.6501013504003	78.8627718900009	0	21.5448968578592	0	84.48	5.91790604616139	4.79453718407182	0	30.6399005155224	35.3544411309324	33.1501891787041	10.7724484289296	21.3293926238326	18.1991012053848	65.9804592886224	28.4211777228003	34.5196785059093	0	13.6315270142503	8.47676155793828	3.85361505021585	1.69209383842055	26.7893141638846	0	0.444579238112233	4.75909729793556	0.25	44	1	8	1	2	3	5	0	5	8	1	8	6	0	1	1	8	6.83540000000001	166.2627	5.10237290870956
CHEMBL44657	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	13.3851140877007	-1.4362704986979	13.3851140877007	0.030064203260243	0.429829258446398	588.562	556.306	588.184291084	226	0	0.3099403857906	-0.501699479013215	0.501699479013215	0.3099403857906	0.880952380952381	1.57142857142857	2.26190476190476	16.7543162052098	9.65768337419414	2.556729925675	-2.47310311286068	2.56623995894618	-2.62838068816112	5.78632158425933	-0.3641538977356	1.3182370054389	1352.53256045504	29.2833636135876	23.1283478033529	23.1283478033529	20.2824272985262	13.7771441892999	13.7771441892999	10.9882216694333	10.9882216694333	8.74594815086564	8.74594815086564	6.73540078130962	6.73540078130962	-3.33	5287664732.04372	27.5000515247777	10.4358017232256	4.25865717345618	240.229487924851	57.9513487687226	24.4158655509932	35.578100791806	12.5424541393837	0	5.96930528795185	4.79453718407182	0	0	0	0	47.879559948628	11.8358120923228	39.4552314454906	62.7458859527944	5.96930528795185	0	0	11.8358120923228	55.941528643264	34.2263013176807	40.9558227489374	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	92.5111077998183	28.4788519530721	11.8358120923228	35.6359641086913	24.2654682738464	0	0	0	160.83	66.822908823848	20.1141193685939	0	37.2552417349774	28.1893781416588	0	14.2195950825551	31.1892054735371	0	0	42.6317665842004	51.5261914970676	0	13.3851140877007	32.5154269950722	2.0136756704618	-1.02485443727988	6.92691406084773	-6.79722242058944	1.92862903184518	2.85945884820739	0.551724137931034	42	3	13	1	4	5	2	0	2	13	3	13	5	0	3	3	7	1.3386	138.3454	5.22574387182948
CHEMBL61	COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	12.736939484127	-0.843296800201563	12.736939484127	0.12308425182388	0.762917321090077	414.41	392.234	414.131467664	158	0	0.309940195240731	-0.492704261199097	0.492704261199097	0.309940195240731	0.9	1.53333333333333	2.13333333333333	16.697038895757	9.65937468036284	2.51891270944752	-2.36571713965077	2.54998957075799	-2.34236424629095	5.78588670255906	-0.141350080000512	1.74151096060753	991.432505088406	20.9908348737037	16.8379673446371	16.8379673446371	14.5664119055635	9.65018808714833	9.65018808714833	7.53524586982542	7.53524586982542	6.19425677726007	6.19425677726007	4.81465511879697	4.81465511879697	-3.13	12376575.6112584	18.8706676062684	6.98266399419534	2.59683541450998	172.75745223822	33.527705117641	0	22.9980473331356	12.5424541393837	0	5.96930528795185	4.79453718407182	0	0	0	0	40.9558227489374	11.8358120923228	39.9581470222552	38.3222423017128	5.96930528795185	0	0	11.8358120923228	12.0218724339097	34.7292168944453	40.9558227489374	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	45.8050495772379	9.53140013787187	11.8358120923228	28.7122269090007	24.2654682738464	0	0	0	92.68	12.0218724339097	9.90106457891253	0	31.2049416508874	34.3110106581165	11.126902983394	7.10979754127753	20.2859621510167	18.1991012053848	0	28.4211777228003	32.8937571423452	0	12.736939484127	11.0309807117419	2.29540740215839	0.989460997489498	7.30990433673469	-0.843296800201563	0.289228195512467	4.63095186342571	0.409090909090909	30	1	8	1	2	3	2	0	2	8	1	8	4	0	1	1	5	2.4092	103.4048	7.15490195998574
CHEMBL3918034	COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)NCc4ccc(C)cc4)cc3[C@@H]2C(=O)NCc2ccc(C)cc2)ccc1O	13.8767098044843	-0.747859998838569	13.8767098044843	0.015932886360973	0.198457283730661	592.692	556.404	592.257336872	226	0	0.243765352770696	-0.504254578952974	0.504254578952974	0.243765352770696	0.818181818181818	1.43181818181818	2.04545454545455	16.526962783792	9.88593149347896	2.42371306987406	-2.19988845449015	2.51513605542943	-2.31088531184841	5.92129463898522	-0.123817110935238	1.43047378370587	1678.6180817776	31.2166032239484	25.217623186416	25.217623186416	21.248753793715	14.3561510874304	14.3561510874304	10.8290635886811	10.8290635886811	7.62508212785551	7.62508212785551	5.15043559475351	5.15043559475351	-5.24	7872094716.53255	30.2254201534704	13.3772984509651	6.86324589483038	256.844194932755	29.9506934642535	12.0218724339097	22.9980473331356	11.814359458703	0	0	9.58907436814364	0	0	0	65.7242065995485	66.4427687468496	24.728984410356	14.2195950825551	28.9061906243845	17.8903795655369	0	10.6335772080127	0	38.9588596451161	14.2195950825551	123.882952438714	0	22.9980473331356	24.8441660694128	0	22.9980473331356	0	31.1404819360988	22.6785871799688	13.8474743993812	50.9660328757887	84.9387919968348	0	6.07602010683388	0	106.12	12.0218724339097	14.6956017629844	0	23.3133831252708	41.2788909534839	22.253805966788	26.3619822578506	24.2751213122187	68.4447780155357	10.6335772080127	14.2105888614001	17.4132922108741	0	26.5097408443716	16.1466224625434	6.22209502013683	-0.093390239621483	24.4323496136285	2.42522840396161	4.77981905885479	2.99757595858397	0.222222222222222	44	3	8	0	1	1	4	0	4	6	3	8	10	0	0	0	5	5.88954000000001	168.8482	5.79588001734408
CHEMBL316287	COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2CO)cc(OC)c1O	12.6314412601601	-0.792911172988735	12.6314412601601	0.019808733802622	0.324981912095806	494.452	472.276	494.121296904	186	0	0.200256042336477	-0.507678165860421	0.507678165860421	0.200256042336477	0.888888888888889	1.61111111111111	2.27777777777778	16.5861413311617	10.0094589900795	2.34053214862797	-2.33478510115809	2.45121165749374	-2.35623934589317	5.85674308462837	-0.012394391833649	1.56955045758825	1498.67697618986	25.5597489744561	19.2189535978658	19.2189535978658	17.320432100987	10.8588602536618	10.8588602536618	8.12580775457987	8.12580775457987	5.90341392201737	5.90341392201737	4.17826711139398	4.17826711139398	-4.57	133639458.548508	23.1849402530055	8.89622601463992	3.86704789888011	203.643590332678	43.7907123316164	28.2285154415493	40.6347705005328	5.74951183328391	0	0	4.79453718407182	0	0	0	0	30.331835342308	29.3260041887788	20.826477047068	43.7907123316164	10.969244356107	0	0	0	12.2079327754966	20.826477047068	64.3177156153623	0	51.5702817435588	24.3762422071007	0	40.2465828329873	0	47.3565530141791	0	0	11.6674178794453	57.742624668818	0	22.2929432666785	0	148.05	17.6367231673971	25.2206467634346	0	52.0839329059139	22.6259266499618	6.06636706846161	26.3523292194783	30.331835342308	0	0	23.3646027522535	28.4184878247644	0	12.6314412601601	39.964914523283	0.534792390969653	0.372417363800254	11.5304258447789	-1.56434046821718	-0.357240665648716	2.80243525944297	0.192307692307692	36	4	10	0	1	1	3	1	4	10	4	10	5	0	0	0	5	3.4674	127.3312	5.63827216398241
CHEMBL1204340	COc1cc2c(=NCc3ccccc3)[nH]cnc2c(OC)c1OC.Cl	5.48671996518993	0	5.48671996518993	0	0.757734762252519	361.829	341.669	361.11931918	132	0	0.205117942375752	-0.492686985045398	0.492686985045398	0.205117942375752	1	1.72	2.36	35.4530011600999	10.1597670622651	2.17243377342944	-2.13535955006392	2.40774066872572	-2.11084175240447	5.88497651942798	0.326504962539834	2.25333151449043E-06	910.578507733908	16.9409468209391	14.2759790183693	15.092475599297	11.7787182053288	7.48901995525201	7.48901995525201	5.09446057637786	5.09446057637786	3.71641796183548	3.71641796183548	2.57001135401711	2.57001135401711	-2.73	397376.0438997	18.6064033027949	8.39222379176166	3.68919762359319	151.458277703706	19.1945673823474	11.004407669074	11.4990236665678	5.74951183328391	0	0	4.99240473263567	4.98397852094721	0	12.40703316118	30.331835342308	11.6298185601586	0	39.5876933189745	14.2105888614001	23.309958093261	0	9.96795704189442	4.99240473263567	6.54475640591258	21.3293926238326	53.776680928689	0	17.2485354998517	19.6982958128579	0	17.2485354998517	12.40703316118	31.297349665727	6.54475640591258	0	5.563451491697	47.7179272181699	0	10.9029249320811	0	68.73	0	0	0	12.40703316118	34.7976995748383	10.9496757061618	0	27.6567126985971	36.3982024107697	14.9603617745301	14.2105888614001	16.3076934053133	0	12.1310622952885	0.80826955782313	2.50659417779458	1.60799221861993	11.9066641755544	1.59781368102797	0.562612591332829	4.73796456391198	0.222222222222222	25	1	6	0	0	0	2	1	3	5	1	7	5	0	0	0	3	3.1114	98.7067	4.43533393574791
CHEMBL2429883	COc1cc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c(C(C)=O)c1OC	12.5877680146133	-0.391418650793651	12.5877680146133	0.060384070294785	0.546333171669157	356.33	340.202	356.089602852	134	0	0.192986191953587	-0.504259607067839	0.504259607067839	0.192986191953587	1.03846153846154	1.76923076923077	2.34615384615385	16.509043492186	10.0373063373085	2.22518723316456	-2.13646549001758	2.3837791322828	-2.0715912875907	6.08245841980632	0.101008216770106	2.40043281555232	1079.41830271472	19.0077072105783	14.3224199892674	14.3224199892674	12.3666110605543	7.63118945791111	7.63118945791111	5.59834097489878	5.59834097489878	3.97367085087703	3.97367085087703	2.74144379951593	2.74144379951593	-3.48	628745.71680315	17.3465051135139	6.43681934524757	2.7296362283577	147.573349302385	24.1039316343349	11.3236989105714	39.7931028130433	0	0	0	9.58907436814364	0	0	0	0	31.1892054735371	11.6298185601586	19.6058192970199	28.8984688184067	16.752489302472	0	0	0	6.92373719969062	14.2195950825551	46.1186144099774	0	34.3217462437071	14.9025162995006	0	22.9980473331356	0	30.2158948186014	0	0	17.2817258754594	39.5435234634332	0	22.2929432666785	0	106.2	5.42879039190054	19.8021291578251	0	51.074235546179	5.563451491697	0	51.4751676245537	0	0	0	13.8908768446534	16.3003114436903	0	24.7822241083965	19.2855734842481	0.120249879272698	-0.474009312530234	6.69924802637104	0	1.32915261319302	2.7905830906918	0.157894736842105	26	2	7	0	0	0	2	1	3	7	2	7	4	0	0	0	3	3.091	94.3581	5.07572071393812
CHEMBL228520	COc1cc2c(N[C@@H](C)c3ccccc3)ncnc2c(OC)c1OC	5.51355882573415	0.081843952087008	5.51355882573415	0.081843952087008	0.736179130846827	339.395	318.227	339.158291532	130	0	0.205117955276017	-0.492686984969437	0.492686984969437	0.205117955276017	0.92	1.64	2.28	16.5302756241398	10.0864109099978	2.19608451326101	-2.18329392001587	2.43571990297489	-2.08684083826083	5.96303038101791	0.326569577661419	2.1013303042041	868.667358180695	17.8111903089421	14.7379742159085	14.7379742159085	12.1894018078518	7.9434630921735	7.9434630921735	5.54047574355545	5.54047574355545	4.0853971856062	4.0853971856062	2.80873814469907	2.80873814469907	-3.02	591708.093408413	16.8244276263024	7.25353485985767	3.1503611160529	146.324666263301	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	30.331835342308	18.5535557598492	6.04184082914796	26.7156168382974	14.2105888614001	16.7207877099161	0	9.96795704189442	0	12.9655780288386	26.6461812278389	48.2889739772312	0	17.2485354998517	19.5273774654065	5.81786277783503	17.2485354998517	0	31.297349665727	0	0	18.5290295205356	42.7255224855342	0	10.9029249320811	0	65.5	0	0	0	6.04184082914796	28.583098995303	5.3862242144648	11.8907715664615	21.3293926238326	24.2654682738464	34.3412169825146	14.2105888614001	16.382493811587	0	8.76956380700428	4.24358205782313	1.83297739774922	2.31073362073633	12.1201022791909	1.51073034769463	2.08458616780045	4.74523051041404	0.263157894736842	25	1	6	0	0	0	2	1	3	6	1	6	6	0	0	0	3	3.8287	97.6737	5
CHEMBL1203945	COc1cc2c(N[C@H](C)c3ccccc3)ncnc2c(OC)c1OC.Cl	5.51355882573415	0	5.51355882573415	0	0.694349786602578	375.856	353.68	375.134969244	138	0	0.205117955276017	-0.492686984969437	0.492686984969437	0.205117955276017	0.923076923076923	1.61538461538462	2.23076923076923	35.4530012084676	10.0864109099328	2.19609197951908	-2.18329392959557	2.435728068479	-2.08684086332405	5.96312369759866	0.326569575353423	2.42999780460207E-06	874.782386107995	17.8111903089421	15.1462225063724	15.9627190873001	12.1894018078518	7.9434630921735	7.9434630921735	5.54047574355545	5.54047574355545	4.0853971856062	4.0853971856062	2.80873814469907	2.80873814469907	-2.73	591708.093408413	19.5928342593427	8.57880878762848	3.6000610261554	158.47775951585	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	12.40703316118	30.331835342308	18.5535557598492	6.04184082914796	26.7156168382974	14.2105888614001	29.1278208710961	0	9.96795704189442	0	12.9655780288386	26.6461812278389	48.2889739772312	0	17.2485354998517	19.5273774654065	5.81786277783503	17.2485354998517	12.40703316118	31.297349665727	0	0	18.5290295205356	42.7255224855342	0	10.9029249320811	0	65.5	0	0	0	18.4488739903279	28.583098995303	5.3862242144648	11.8907715664615	21.3293926238326	24.2654682738464	34.3412169825146	14.2105888614001	16.382493811587	0	8.76956380700428	4.24358205782313	1.83297739774922	2.31073362073633	12.1201022791909	1.51073034769463	2.08458616780045	4.74523051041404	0.263157894736842	26	1	6	0	0	0	2	1	3	6	1	7	6	0	0	0	3	4.2505	104.9217	4.72584215073632
CHEMBL229513	COc1cc2c(Nc3ccc(Br)cc3)ncnc2c(OC)c1OC	5.48368275753828	0.500733045947693	5.48368275753828	0.500733045947693	0.705907974471315	390.237	374.109	389.037503472	124	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.916666666666667	1.625	2.25	79.9187311875771	10.1480159150285	2.18881528734148	-2.155033147726	2.43574910166421	-2.0035597768586	9.10299747913691	0.326574701374016	2.16707109084663	869.078920405643	17.1040835277556	13.4612381505385	15.0472346896532	11.6725650554462	7.13842839282182	7.93142666237918	4.89565976207886	5.81133529087055	3.53956077436047	4.06822628739871	2.43314384619859	2.6974766027177	-2.54	340773.649282832	16.3224354890405	6.92053115316609	2.94408782679282	147.462329640149	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	15.9299438979493	30.331835342308	10.160105790516	26.7156168382974	14.2105888614001	38.338117882549	0	9.96795704189442	0	0	26.6461812278389	41.131874932905	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	15.9299438979493	31.297349665727	0	0	0	41.131874932905	0	10.9029249320811	0	65.5	0	0	0	0	28.583098995303	15.5463300049808	6.32732007476454	21.3293926238326	30.331835342308	31.2146895438501	14.2105888614001	17.3065960732957	3.42391980241544	8.67828051513815	4.06343171296296	1.55251241391618	2.21386985622736	9.64853137860082	1.48408682917612	0	4.71210475160064	0.176470588235294	24	1	6	0	0	0	2	1	3	6	1	7	5	0	0	0	3	4.1617	96.6187	4.63078414258986
CHEMBL228621	COc1cc2c(Nc3ccc(Br)cc3Cl)ncnc2c(OC)c1OC	6.29009627123985	0.475763052806403	6.29009627123985	0.475763052806403	0.633596388548197	424.682	409.562	422.99853112	130	0	0.205117958879178	-0.492686983212392	0.492686983212392	0.205117958879178	1	1.76	2.4	79.9187312115713	10.1477153990069	2.19255905790849	-2.15854948041374	2.43902571164731	-2.00690901443858	9.10301070743133	0.326574715275298	2.19016464230251	936.64540195645	17.9743270157587	13.7618523543581	16.1037778394913	12.0832486579691	7.2440772959931	8.41504003855968	5.01293496004397	6.33581061557627	3.61680265471597	4.42276330192131	2.48161396737745	3.20228242248938	-2.25	489973.241320531	17.5691000918274	7.32728984302411	3.29398311048557	157.765595867031	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	27.5308837881819	24.2654682738464	4.47271951583241	37.4256364267223	14.2105888614001	49.9390577727815	0	9.96795704189442	0	0	26.6461812278389	40.0881411781847	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	27.5308837881819	31.297349665727	0	0	0	35.0655078644434	5.02263331374133	10.9029249320811	0	65.5	0	0	0	0	33.6057323090443	15.5463300049808	6.32732007476454	33.4621267607558	12.1327341369232	31.2146895438501	25.8115287516327	17.1841869512106	9.68040496254418	8.65019126091795	4.50870539651046	1.32361344692198	2.04917197192961	7.35057581674645	1.45026218820862	0	4.66399911612126	0.176470588235294	25	1	6	0	0	0	2	1	3	6	1	8	5	0	0	0	3	4.8151	101.6287	4.67778070526608
CHEMBL228572	COc1cc2c(Nc3ccc(Cl)cc3)ncnc2c(OC)c1OC	5.92188410823789	0.48948419378975	5.92188410823789	0.48948419378975	0.752091922900444	345.786	329.658	345.088019052	124	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.916666666666667	1.625	2.25	35.4956915712613	10.1479417278192	2.18885047245973	-2.15496055502013	2.43572283574042	-2.00350173786325	6.30177684163711	0.326574703255897	2.16707109084663	869.078920405643	17.1040835277556	13.4612381505385	14.2171670965569	11.6725650554462	7.13842839282182	7.51639286583105	4.89565976207886	5.33209554255084	3.53956077436047	3.79153708969996	2.43314384619859	2.55913200386833	-2.73	340773.649282832	16.139208072719	6.80004170502855	2.87864165004328	143.898048261389	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	11.6009398902325	30.331835342308	10.7100195884249	26.7156168382974	14.2105888614001	34.0091138748322	0	9.96795704189442	0	0	26.6461812278389	41.6817887308139	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	11.6009398902325	31.297349665727	0	0	0	36.6591554170726	5.02263331374133	10.9029249320811	0	65.5	0	0	0	0	33.6057323090443	11.0736104891484	6.32732007476454	33.4621267607558	18.1991012053848	15.2847456459007	25.8115287516327	16.2666180441032	5.92188410823789	8.64340204291593	4.67210609648155	1.48126412859382	2.14762100406942	9.15911951303155	1.4672829882982	0	4.68514651871292	0.176470588235294	24	1	6	0	0	0	2	1	3	6	1	7	5	0	0	0	3	4.0526	93.9287	4.50863830616573
CHEMBL228569	COc1cc2c(Nc3ccc(F)cc3)ncnc2c(OC)c1OC	13.0589249820163	-0.304471835617218	13.0589249820163	0.304471835617218	0.772235553573162	329.331	313.203	329.117569592	124	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.916666666666667	1.625	2.25	19.1421443078939	10.1476933814333	2.18899356458756	-2.1547199988617	2.43543034234996	-2.00433103910534	5.97222435704774	0.32657469859221	2.16707109084663	869.078920405643	17.1040835277556	13.4612381505385	13.4612381505385	11.6725650554462	7.13842839282182	7.13842839282182	4.89565976207886	4.89565976207886	3.53956077436047	3.53956077436047	2.43314384619859	2.43314384619859	-3.09	340773.649282832	15.7923359621208	6.57352854451165	2.75646088853954	137.760317437434	19.5273774654065	23.4791044112617	11.4990236665678	5.74951183328391	0	0	0	14.3583720895692	0	0	0	30.331835342308	5.68738627468356	26.7156168382974	18.601003909075	22.4081739845996	0	9.96795704189442	0	0	26.6461812278389	42.4763762581185	0	17.2485354998517	19.5273774654065	15.8956641001934	17.2485354998517	0	31.297349665727	0	5.8172208410459	0	36.6591554170726	0	10.9029249320811	0	65.5	0	4.39041504767482	0	5.8172208410459	39.6567094844514	0	32.6796492942428	25.3088987466624	0	15.2847456459007	14.2105888614001	29.2342576980917	0	8.54374926513815	3.83556712962963	1.27769759910137	1.65386673371522	7.76079989711934	1.4192720143613	0	4.60812299617657	0.176470588235294	24	1	6	0	0	0	2	1	3	6	1	7	5	0	0	0	3	3.5383	88.8767	4.61083391563547
CHEMBL426907	COc1cc2c(Nc3ccc(O)cc3)ncnc2c(OC)c1OC	9.38844681835885	0.195528164382782	9.38844681835885	0.195528164382782	0.696355343167094	327.34	310.204	327.121906024	124	0	0.205117958879097	-0.507964315829942	0.507964315829942	0.205117958879097	0.916666666666667	1.625	2.25	16.5303100828609	10.1474557248526	2.18891524347769	-2.15492188548149	2.43578451776394	-2.00333309971966	5.972420251741	0.326574689615827	2.16707109084663	865.833807907806	17.1040835277556	13.5304872730292	13.5304872730292	11.6725650554462	7.17305295406719	7.17305295406719	4.93564076159003	4.93564076159003	3.56264381519072	3.56264381519072	2.44468536661371	2.44468536661371	-3.22	340773.649282832	15.6671744155841	6.49231472337074	2.71293048830352	138.389015786704	24.6339048602472	23.4113954034997	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	0	30.331835342308	5.68738627468356	26.7156168382974	19.3171162562409	22.4081739845996	0	9.96795704189442	0	0	26.6461812278389	36.6591554170726	0	22.9980473331356	19.5273774654065	11.5052490525186	22.9980473331356	0	36.4038770605677	0	0	0	36.6591554170726	0	10.9029249320811	0	85.73	0	5.10652739484071	0	5.74951183328391	28.583098995303	11.0736104891484	6.32732007476454	51.6612279661406	0	15.2847456459007	14.2105888614001	16.222279456204	0	8.59499926513815	13.310819503544	1.38238895712606	2.25121198586567	8.47993569958848	1.44396337238599	0	4.64773509348098	0.176470588235294	24	2	7	0	0	0	2	1	3	7	2	7	5	0	0	0	3	3.1048	90.5835	4.69680394257951
CHEMBL228570	COc1cc2c(Nc3ccc([N+](=O)[O-])cc3)ncnc2c(OC)c1OC	10.7717226097965	-0.452509508956118	10.7717226097965	0.010342979197597	0.529154474050431	356.338	340.21	356.112069612	134	0	0.269075450723401	-0.492686983212431	0.492686983212431	0.269075450723401	1	1.69230769230769	2.26923076923077	16.6284487115	10.1468761623248	2.19093976018635	-2.15453153594256	2.43595937548036	-2.00536132603106	5.97257924715584	-0.384428805185548	2.09947713488961	959.519616964444	18.6814337969452	14.3469838539569	14.3469838539569	12.5832486579691	7.5382013257373	7.5382013257373	5.19275054667507	5.19275054667507	3.77346232586861	3.77346232586861	2.56640149050374	2.56640149050374	-3.62	835484.737417847	17.2110783392027	7.09415058857064	3.0157504324813	148.247757757008	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	5.68738627468356	0	10.1143182687656	9.96795704189442	0	0	0	18.1991012053848	17.8201204116068	31.6389278871151	19.1338999102178	28.0955602592832	0	9.96795704189442	0	0	26.6461812278389	46.7734736858382	0	17.2485354998517	19.5273774654065	17.1926353272022	17.2485354998517	0	36.2206607145447	0	10.1143182687656	0	36.6591554170726	0	10.9029249320811	0	108.64	4.92331104881767	10.1143182687656	0	5.68738627468356	39.6567094844514	0	39.7894468355204	18.1991012053848	0	15.2847456459007	14.2105888614001	16.1775305958957	0	18.8518312314004	14.5523456939067	1.19915168941008	1.83332504509813	7.76820730452675	1.39334608843537	0	4.55759568466025	0.176470588235294	26	1	9	0	0	0	2	1	3	8	1	9	6	0	0	0	3	3.3074	95.5731	4.59345981956604
CHEMBL431811	COc1cc2c(Nc3cccc(Br)c3)ncnc2c(OC)c1OC	5.48576630343495	0.499634773662552	5.48576630343495	0.499634773662552	0.705907974471315	390.237	374.109	389.037503472	124	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.958333333333333	1.75	2.41666666666667	79.9187311876428	10.1480035257481	2.18915291552137	-2.15543048001019	2.43604364592514	-2.00395884655809	9.10301408433764	0.32657469735886	2.18903232653871	886.328920405643	17.1040835277556	13.4612381505385	15.0472346896532	11.6725650554462	7.13842839282182	7.93142666237918	4.89911408577281	5.8147896145645	3.51995661839997	4.01320825711701	2.4661572723568	2.86539567984727	-2.54	332002.91328828	16.3224354890405	6.92053115316609	2.94408782679282	147.462329640149	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	21.996310966411	24.2654682738464	10.160105790516	26.7156168382974	14.2105888614001	38.338117882549	0	9.96795704189442	0	0	26.6461812278389	41.131874932905	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	15.9299438979493	31.297349665727	0	0	0	41.131874932905	0	10.9029249320811	0	65.5	0	0	0	0	28.583098995303	15.5463300049808	6.32732007476454	21.3293926238326	30.331835342308	31.2146895438501	14.2105888614001	17.2790183666442	3.46044987719478	8.68361237087428	4.06515093537415	1.54238290763836	2.20596581842614	9.65258003953418	1.48322172619048	0	4.71095129145679	0.176470588235294	24	1	6	0	0	0	2	1	3	6	1	7	5	0	0	0	3	4.1617	96.6187	4.89962945488244
CHEMBL535392	COc1cc2c(Nc3cccc(Br)c3)ncnc2c(OC)c1OC.Cl	5.48576630343495	0	5.48576630343495	0	0.643878588609491	426.698	409.562	425.014181184	132	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.96	1.72	2.36	79.9187312108265	10.1480035255074	2.18915976831262	-2.15543048460871	2.43605186924766	-2.00395886157046	9.1030145459357	0.326574695038878	2.25333152402374E-06	892.386225132703	17.1040835277556	13.8694864410024	16.2719795610448	11.6725650554462	7.13842839282182	7.93142666237918	4.89911408577281	5.8147896145645	3.51995661839997	4.01320825711701	2.4661572723568	2.86539567984727	-2.25	332002.91328828	19.0797506925208	8.22144032921811	3.72088895589485	159.615422892699	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	12.40703316118	21.996310966411	24.2654682738464	10.160105790516	26.7156168382974	14.2105888614001	50.745151043729	0	9.96795704189442	0	0	26.6461812278389	41.131874932905	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	28.3369770591293	31.297349665727	0	0	0	41.131874932905	0	10.9029249320811	0	65.5	0	0	0	12.40703316118	28.583098995303	15.5463300049808	6.32732007476454	21.3293926238326	30.331835342308	31.2146895438501	14.2105888614001	17.2790183666442	3.46044987719478	8.68361237087428	4.06515093537415	1.54238290763836	2.20596581842614	9.65258003953418	1.48322172619048	0	4.71095129145679	0.176470588235294	25	1	6	0	0	0	2	1	3	6	1	8	5	0	0	0	3	4.5835	103.8667	5.05060999335509
CHEMBL228506	COc1cc2c(Nc3cccc(Cl)c3)ncnc2c(OC)c1OC	6.03494553346285	0.48602366255144	6.03494553346285	0.48602366255144	0.752091922900444	345.786	329.658	345.088019052	124	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.958333333333333	1.75	2.41666666666667	35.4956915764971	10.1479063178414	2.18921492323772	-2.15530191242899	2.43600677968705	-2.00385515456173	6.30412551089995	0.32657469740336	2.18903232653871	886.328920405643	17.1040835277556	13.4612381505385	14.2171670965569	11.6725650554462	7.13842839282182	7.51639286583105	4.89911408577281	5.33554986624479	3.51995661839997	3.75505372118771	2.4661572723568	2.656445120496	-2.73	332002.91328828	16.139208072719	6.80004170502855	2.87864165004328	143.898048261389	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	17.6673069586941	24.2654682738464	10.7100195884249	26.7156168382974	14.2105888614001	34.0091138748322	0	9.96795704189442	0	0	26.6461812278389	41.6817887308139	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	11.6009398902325	31.297349665727	0	0	0	36.6591554170726	5.02263331374133	10.9029249320811	0	65.5	0	0	0	0	33.6057323090443	11.0736104891484	6.32732007476454	21.3293926238326	30.331835342308	15.2847456459007	25.8115287516327	16.2658324524969	6.03494553346285	8.63903075221858	4.6173657751413	1.43604610208281	2.12093838358389	9.18932965373171	1.46195436507937	0	4.67900142664708	0.176470588235294	24	1	6	0	0	0	2	1	3	6	1	7	5	0	0	0	3	4.0526	93.9287	4.72124639904717
CHEMBL228567	COc1cc2c(Nc3cccc(F)c3)ncnc2c(OC)c1OC	13.3906474085145	-0.337785160232851	13.3906474085145	0.337785160232851	0.772235553573162	329.331	313.203	329.117569592	124	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.958333333333333	1.75	2.41666666666667	19.1421460363426	10.1475800034921	2.18946757356911	-2.15487392543484	2.4355441964372	-2.00532502578852	5.97226108812114	0.326574610402466	2.18903232653871	886.328920405643	17.1040835277556	13.4612381505385	13.4612381505385	11.6725650554462	7.13842839282182	7.13842839282182	4.89911408577281	4.89911408577281	3.51995661839997	3.51995661839997	2.4661572723568	2.4661572723568	-3.09	332002.91328828	15.7923359621208	6.57352854451165	2.75646088853954	137.760317437434	19.5273774654065	23.4791044112617	11.4990236665678	5.74951183328391	0	0	0	14.3583720895692	0	0	6.06636706846161	24.2654682738464	5.68738627468356	26.7156168382974	18.601003909075	22.4081739845996	0	9.96795704189442	0	0	26.6461812278389	42.4763762581185	0	17.2485354998517	19.5273774654065	15.8956641001934	17.2485354998517	0	31.297349665727	0	5.8172208410459	0	36.6591554170726	0	10.9029249320811	0	65.5	0	4.39041504767482	0	5.8172208410459	39.6567094844514	0	39.7894468355204	18.1991012053848	0	15.2847456459007	14.2105888614001	29.5465625056394	0	8.51165469891661	3.74800807823129	1.13222665763836	1.54021769523032	7.86575712286751	1.40119047619048	0	4.58771609861933	0.176470588235294	24	1	6	0	0	0	2	1	3	6	1	7	5	0	0	0	3	3.5383	88.8767	4.44855000202713
CHEMBL552549	COc1cc2c(Nc3cccc(F)c3)ncnc2c(OC)c1OC.Cl	13.3906474085145	-0.337785160232851	13.3906474085145	0	0.737896389168674	365.792	348.656	365.094247304	132	0	0.205117958879097	-0.492686983212431	0.492686983212431	0.205117958879097	0.96	1.72	2.36	35.4530011815877	10.147580003286	2.18947447765846	-2.15487392986753	2.43555223171986	-2.00532504220886	5.97235358393147	0.326574608097736	2.25333152402374E-06	892.386225132703	17.1040835277556	13.8694864410024	14.6859830219301	11.6725650554462	7.13842839282182	7.13842839282182	4.89911408577281	4.89911408577281	3.51995661839997	3.51995661839997	2.4661572723568	2.4661572723568	-2.8	332002.91328828	18.5373959571938	7.84806212803019	3.50795748348176	149.913410689983	19.5273774654065	23.4791044112617	11.4990236665678	5.74951183328391	0	0	0	14.3583720895692	0	12.40703316118	6.06636706846161	24.2654682738464	5.68738627468356	26.7156168382974	18.601003909075	34.8152071457796	0	9.96795704189442	0	0	26.6461812278389	42.4763762581185	0	17.2485354998517	19.5273774654065	15.8956641001934	17.2485354998517	12.40703316118	31.297349665727	0	5.8172208410459	0	36.6591554170726	0	10.9029249320811	0	65.5	0	4.39041504767482	0	18.2242540022259	39.6567094844514	0	39.7894468355204	18.1991012053848	0	15.2847456459007	14.2105888614001	29.5465625056394	0	8.51165469891661	3.74800807823129	1.13222665763836	1.54021769523032	7.86575712286751	1.40119047619048	0	4.58771609861933	0.176470588235294	25	1	6	0	0	0	2	1	3	6	1	8	5	0	0	0	3	3.9601	96.1247	4.59687947882418
CHEMBL228571	COc1cc2c(Nc3cccc([N+](=O)[O-])c3)ncnc2c(OC)c1OC	10.9607229372246	-0.458149770136603	10.9607229372246	0.022970345418036	0.529154474050431	356.338	340.21	356.112069612	134	0	0.271002888701379	-0.492686983212431	0.492686983212431	0.271002888701379	1.03846153846154	1.80769230769231	2.46153846153846	16.6284616302287	10.146499815348	2.19258347552195	-2.1545020478448	2.43635296452796	-2.00716320901826	5.9729915281621	-0.384378953766435	2.15105353512197	976.769616964444	18.6814337969452	14.3469838539569	14.3469838539569	12.5832486579691	7.5382013257373	7.5382013257373	5.19620487036902	5.19620487036902	3.75231189937077	3.75231189937077	2.59715184703628	2.59715184703628	-3.62	828202.483896984	17.2110783392027	7.09415058857064	3.0157504324813	148.247757757008	19.5273774654065	17.6618835702158	11.4990236665678	5.74951183328391	5.68738627468356	0	10.1143182687656	9.96795704189442	0	0	6.06636706846161	12.1327341369232	17.8201204116068	31.6389278871151	19.1338999102178	28.0955602592832	0	9.96795704189442	0	0	26.6461812278389	46.7734736858382	0	17.2485354998517	19.5273774654065	17.1926353272022	17.2485354998517	0	36.2206607145447	0	10.1143182687656	0	36.6591554170726	0	10.9029249320811	0	108.64	4.92331104881767	10.1143182687656	0	5.68738627468356	39.6567094844514	0	39.7894468355204	18.1991012053848	0	15.2847456459007	14.2105888614001	16.1611882835345	0	19.0057509196705	14.6545133283811	1.01965240275531	1.73364299214227	7.85660588829961	1.37148368606702	0	4.53049583248298	0.176470588235294	26	1	9	0	0	0	2	1	3	8	1	9	6	0	0	0	3	3.3074	95.5731	4.61261017366127
CHEMBL1203944	COc1cc2c(Nc3ccccc3F)ncnc2c(OC)c1OC.Cl	13.9096803667646	-0.378051933736457	13.9096803667646	0	0.737896389168674	365.792	348.656	365.094247304	132	0	0.205117958879258	-0.492686983212353	0.492686983212353	0.205117958879258	0.96	1.68	2.32	35.453001181597	10.1471029200157	2.19237722520779	-2.15597531844568	2.43620742770771	-2.011847661183	5.97262390017633	0.326574562681204	2.2533315448237E-06	892.386225132703	17.1040835277556	13.8694864410024	14.6859830219301	11.6894018078518	7.14441145696553	7.14441145696553	4.86861301530366	4.86861301530366	3.55952774859199	3.55952774859199	2.45334441231638	2.45334441231638	-2.8	347210.219686414	18.5373959571938	7.84806212803019	3.36390902360496	149.913410689983	19.5273774654065	23.4791044112617	11.4990236665678	5.74951183328391	0	0	0	14.3583720895692	0	12.40703316118	12.1327341369232	18.1991012053848	0	32.403003112981	18.601003909075	34.8152071457796	0	9.96795704189442	0	0	26.6461812278389	42.4763762581185	0	17.2485354998517	19.5273774654065	15.8956641001934	17.2485354998517	12.40703316118	31.297349665727	0	5.8172208410459	0	36.6591554170726	0	10.9029249320811	0	65.5	0	4.39041504767482	0	18.2242540022259	39.6567094844514	0	33.7230797670587	24.2654682738464	0	15.2847456459007	14.2105888614001	30.039642542419	0	8.46407848324515	3.59786163076342	0.842815754388175	1.37793136390359	8.07494368329415	1.37494803476946	0	4.56111184055042	0.176470588235294	25	1	6	0	0	0	2	1	3	6	1	8	5	0	0	0	3	3.9601	96.1247	4.72584215073632
CHEMBL390806	COc1cc2c(Nc3ccccc3[N+](=O)[O-])ncnc2c(OC)c1OC	11.2362182491097	-0.462392237759302	11.2362182491097	0.063237118921643	0.529154474050431	356.338	340.21	356.112069612	134	0	0.292204577035633	-0.492686983212236	0.492686983212236	0.292204577035633	1.03846153846154	1.76923076923077	2.42307692307692	16.6286764290068	10.1448443572442	2.20440283744082	-2.15473186377624	2.438923943544	-2.01845857536232	5.97670457805355	-0.383477306131763	2.20805173519757	976.769616964444	18.6814337969452	14.3469838539569	14.3469838539569	12.6000854103747	7.54418438988101	7.54418438988101	5.16302558076697	5.16302558076697	3.78641700745272	3.78641700745272	2.62931297867139	2.62931297867139	-3.62	841533.004983863	17.2110783392027	7.09415058857064	2.89950275169055	148.247757757008	19.5273774654065	23.3492698448994	11.4990236665678	5.74951183328391	5.68738627468356	0	10.1143182687656	9.96795704189442	0	0	12.1327341369232	12.1327341369232	6.06636706846161	31.6389278871151	19.1338999102178	28.0955602592832	0	9.96795704189442	0	0	26.6461812278389	46.7734736858382	0	17.2485354998517	19.5273774654065	17.1926353272022	17.2485354998517	0	36.2206607145447	0	10.1143182687656	0	36.6591554170726	0	10.9029249320811	0	108.64	4.92331104881767	10.1143182687656	0	5.68738627468356	39.6567094844514	0	33.7230797670587	24.2654682738464	0	15.2847456459007	14.2105888614001	16.1402590841331	0	19.236290423041	14.7980594717098	0.735360948391703	1.59121992315445	7.99503155177488	1.3411470143613	0	4.49596491676714	0.176470588235294	26	1	9	0	0	0	2	1	3	8	1	9	6	0	0	0	3	3.3074	95.5731	4.50584540598156
CHEMBL2337358	COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)CC(C(C)(C)O)O2	12.6973891014739	-1.09559618633092	12.6973891014739	0.047476169480138	0.552905053100229	370.401	348.225	370.141638424	142	0	0.192852217771554	-0.507966250779788	0.507966250779788	0.192852217771554	1.25925925925926	1.92592592592593	2.51851851851852	16.5132864408178	9.94511758839105	2.37863441872104	-2.2399799232013	2.44504187903282	-2.38724838997469	6.10642319393038	-0.022973981394704	1.94028357729805	890.368343502161	19.7672202345721	15.392294592595	15.392294592595	12.7017271660471	8.53702127221557	8.53702127221557	7.03252029470902	7.03252029470902	4.56191618422148	4.56191618422148	2.97913313094497	2.97913313094497	-2.99	1067036.00404008	18.7907750279703	6.96337206688081	3.75487095403872	156.848855985063	24.7933080921222	34.6654652125809	5.78324494636494	0	0	0	4.79453718407182	0	0	0	18.2087542437571	37.6196801348354	18.0506401830846	12.7108483522612	29.587845276194	11.8592650531988	0	0	0	31.9733132210392	7.10979754127753	53.0982099242329	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	39.9176418708966	6.42082162292601	0	35.332366058544	36.4078554491419	0	6.07602010683388	0	96.22	17.4882621450969	20.1141193685939	0	29.2328086144747	11.3129633249809	5.563451491697	25.3185517850346	38.1225957116	0	0	9.4737259076001	10.9978465651368	0	12.6973891014739	30.175785509968	0.156048983023936	0.11083806226837	7.93173658297042	2.68173095186237	3.25849701274755	1.4067938972153	0.285714285714286	27	3	6	0	1	1	2	0	2	6	3	6	5	0	0	0	3	3.0769	100.5479	4.15958022226351
CHEMBL2337359	COc1cc2c(c(O)c1C(=O)CCc1ccc(O)cc1)CC(C(C)(C)O)O2	12.7841946570295	-1.08161084682475	12.7841946570295	0.134281725035694	0.674813730278613	372.417	348.225	372.157288488	144	0	0.170195615856429	-0.507966645240373	0.507966645240373	0.170195615856429	1.25925925925926	1.92592592592593	2.51851851851852	16.5132881955749	9.93588034321214	2.37995863465284	-2.23998998319975	2.4469123744816	-2.38725227468672	6.01866958670177	-0.022974094528929	1.84993935366655	848.456045916239	19.7672202345721	15.6518076165889	15.6518076165889	12.7017271660471	8.83344445087915	8.83344445087915	7.3330274836051	7.3330274836051	4.85118655195661	4.85118655195661	3.21528701015155	3.21528701015155	-2.73	1067036.00404008	19.043308251447	7.1166164169112	3.85324268747917	157.538459017247	24.7933080921222	34.6654652125809	5.78324494636494	0	0	0	4.79453718407182	0	0	0	12.1327341369232	37.9644816509275	24.4714618060106	12.7108483522612	29.587845276194	5.78324494636494	0	0	0	44.8149564668913	7.10979754127753	47.022189817399	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	39.9176418708966	12.841643245852	0	41.7531876814701	30.331835342308	0	0	0	96.22	11.705017198732	20.1141193685939	0	35.0160535608397	24.1546065708329	5.563451491697	7.10979754127753	44.1793097416893	0	0	9.4737259076001	11.0497520356584	0	12.7841946570295	30.2449402088846	0.471284322530109	0.451875477234356	8.24173658297042	0.461153822862616	3.2808426917599	1.43088686773684	0.380952380952381	27	3	6	0	1	1	2	0	2	6	3	6	6	0	0	0	3	2.9963	99.8349	4.19010375339756
CHEMBL2429930	COc1cc2c(c(OC)c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C(=O)C2	12.8508334514361	-4.49918711166543	12.8508334514361	0.06622325627782	0.782129112116161	365.307	351.195	365.087492588	136	0	0.41591206970893	-0.496613135786194	0.496613135786194	0.41591206970893	1	1.65384615384615	2.19230769230769	19.4131825503622	9.95933881250089	2.3595132275095	-2.28081850064537	2.35876432051621	-2.42321830095809	6.25223847728167	-0.137137447615431	2.04298153790476	875.240323524993	19.0601134533856	13.8853085727074	13.8853085727074	12.2565687209135	7.55393478923095	7.55393478923095	5.61949262299602	5.61949262299602	4.07383588861417	4.07383588861417	2.83395066235788	2.83395066235788	-3.03	557836.838599937	17.7821399664379	6.36159630698335	2.98053766475259	146.478893396495	9.4737259076001	11.4990236665678	0	5.90717972935151	5.90717972935151	6.17629851744348	9.58907436814364	4.89990973085048	13.1712451430245	0	0	35.895286834005	6.06636706846161	37.4547059635586	32.2340454187682	17.5017457333866	0	0	0	12.5971201403695	19.1195048134055	53.0885568858607	0	11.4990236665678	14.3736356384506	18.858631417708	11.4990236665678	0	26.0339545412581	17.3916573244413	0	21.4848916591628	36.3982024107697	0	0	0	55.84	23.5541094678435	22.7603195111681	0	23.4211712225905	11.3129633249809	29.1653780046969	20.2859621510167	6.06636706846161	0	0	9.4737259076001	48.4678469422026	0	26.1596539588057	0	-0.162448916365087	-0.53609414074782	6.93230711872036	-4.60071925924669	0	2.82278762996427	0.222222222222222	26	0	5	0	1	1	2	0	2	4	0	8	3	0	0	0	3	3.4521	86.5105	4.76649623965887
CHEMBL2429929	COc1cc2c(c(OC)c1)C(=O)N(c1ccc(C)cc1)C(=O)C2	12.8761517384732	-0.37536470143613	12.8761517384732	0.127489843159486	0.817952397791396	311.337	294.201	311.115758024	118	0	0.268628145999817	-0.496613135786194	0.496613135786194	0.268628145999817	1	1.69565217391304	2.30434782608696	16.4762655627779	9.95974902502132	2.3468516648401	-2.27963852945824	2.3452718384002	-2.4228406066266	6.25217418288614	-0.117116903450817	2.11126722243383	780.353749260044	16.5601134533856	13.2514151536797	13.2514151536797	11.0452438555083	7.23698807971711	7.23698807971711	5.4104086885482	5.4104086885482	3.91317571992684	3.91317571992684	2.7283017591866	2.7283017591866	-2.82	175625.712035132	15.0902100121882	5.75815826218326	2.54319141415603	133.982287187716	9.4737259076001	11.4990236665678	0	5.90717972935151	5.90717972935151	0	9.58907436814364	4.89990973085048	0	0	17.6961856286202	30.6862898967724	6.06636706846161	31.8912544718616	19.0628002757437	17.5017457333866	0	0	0	13.3445588226166	19.1195048134055	53.0885568858607	0	11.4990236665678	14.3736356384506	5.68738627468356	11.4990236665678	0	26.0339545412581	11.2153588069978	6.92373719969062	21.4848916591628	36.3982024107697	0	0	0	55.84	0	9.58907436814364	0	18.235181081629	28.3133129246454	5.563451491697	19.1195048134055	24.2654682738464	19.0564713366138	0	9.4737259076001	10.5269682248601	0	26.556804138322	0	2.66252986449911	0.333530452431968	10.6444111132107	0.127489843159486	1.95261154912174	3.02898814772823	0.222222222222222	23	0	5	0	1	1	2	0	2	4	0	5	3	0	0	0	3	2.74172	86.2455	4.67716072731368
CHEMBL2429923	COc1cc2c(c(OC)c1)C(=O)N(c1ccc3nc(NC(=O)C4CC4)sc3c1)C(=O)C2	13.2906712416372	-0.447335173394426	13.2906712416372	0.014077923246879	0.614719846296154	437.477	418.325	437.104541708	158	0	0.268628947715998	-0.496613135786194	0.496613135786194	0.268628947715998	1.16129032258065	1.96774193548387	2.67741935483871	32.1335493942952	9.96049791904108	2.35390148050765	-2.27903675448861	2.37116938957938	-2.42278388738735	7.2193651207205	-0.11785323635084	1.49844737304066	1247.41738602035	21.6979416548903	16.9293388924805	17.7458354734082	14.9778968458859	9.81841249310207	10.6349090740298	7.50942966807195	8.54007854999832	5.42949831257871	6.36309919977246	3.69329795322563	4.59514333169397	-3.46	20899251.9036378	19.5003494912802	7.34756032472889	3.40221562764463	181.324342444122	14.7905145116064	11.4990236665678	5.13155847983933	11.814359458703	5.90717972935151	0	14.3836115522155	9.88388825179769	0	0	11.3367858779347	42.6705630113955	11.984273114623	42.107875105947	23.8573374598156	50.0938904545975	0	4.98397852094721	5.91790604616139	19.262464868778	24.4362934174119	41.458738325702	0	11.4990236665678	19.6904242424569	10.8189447545229	11.4990236665678	11.3367858779347	36.9251127915568	16.0098959910697	5.91790604616139	28.7630834133178	30.331835342308	0	10.2166206340854	0	97.83	5.90717972935151	14.3836115522155	0	24.1530871277904	38.961572122101	17.5415631623211	30.4562906913403	30.331835342308	0	10.3007671249535	9.4737259076001	11.4171778012141	1.3160625985166	43.7922191801234	3.35473290553499	2.0743446668181	0.173833844962855	8.49534968667229	1.8807521115051	0	2.99552720465259	0.272727272727273	31	1	8	1	1	2	2	1	3	7	1	9	5	1	0	1	5	3.3915	116.0402	5.11350927482752
CHEMBL2429933	COc1cc2c(c(OC)c1)C(=O)N(c1ccc3nc(NC(C)=O)sc3c1)C(=O)C2	13.208772710875	-0.456756660997732	13.208772710875	0.048118092125127	0.663049771172447	411.439	394.303	411.088891644	148	0	0.268628947715998	-0.496613135786194	0.496613135786194	0.268628947715998	1.17241379310345	1.96551724137931	2.6551724137931	32.1335492547979	9.96049808341705	2.35072601462053	-2.27903608054221	2.36375508017678	-2.42278387385108	7.2193010742284	-0.117337585993316	1.76720562925309	1170.37821755211	20.7063778233275	15.9377750609178	16.7542716418455	13.9054172008145	8.71324077757953	9.52973735850725	6.42709142156042	7.45774030348678	4.53418844784178	5.46778933503554	3.29090894175881	4.23589082774424	-3.46	4183751.08194747	18.882612122108	7.17316178302878	3.29205739291032	169.600289368858	14.7905145116064	11.4990236665678	5.13155847983933	11.814359458703	5.90717972935151	0	14.3836115522155	9.88388825179769	0	0	11.3367858779347	29.8289197655434	12.9901042681522	42.107875105947	23.8573374598156	50.0938904545975	0	4.98397852094721	0	13.3445588226166	24.4362934174119	41.458738325702	0	11.4990236665678	19.6904242424569	10.8189447545229	11.4990236665678	11.3367858779347	36.9251127915568	16.0098959910697	0	22.8451773671564	30.331835342308	0	10.2166206340854	0	97.83	5.90717972935151	14.3836115522155	0	18.235181081629	38.961572122101	9.59982964731958	32.4801181601804	30.331835342308	0	10.3007671249535	9.4737259076001	11.3489156622033	1.27087741333142	42.7386175918501	3.10065883146091	2.02006506130153	-0.143381908219605	8.3960328286558	0.048118092125127	1.40514606857327	2.9816170253848	0.2	29	1	8	0	1	1	2	1	3	7	1	9	4	0	0	0	4	3.0014	108.9902	4.94884747755262
CHEMBL2429931	COc1cc2c(c(OC)c1)C(=O)N(c1cccc(C(F)(F)F)c1)C(=O)C2	12.9482045391228	-4.58248463882798	12.9482045391228	0.129918272864702	0.782129112116161	365.307	351.195	365.087492588	136	0	0.415985860276774	-0.496613135786194	0.496613135786194	0.415985860276774	1.03846153846154	1.76923076923077	2.38461538461538	19.4131829683472	9.95845622364609	2.36775169801912	-2.28297858266823	2.36578903454597	-2.4241703046152	6.25253935165609	-0.137219195082918	2.10619163966267	892.490323524994	19.0601134533856	13.8853085727074	13.8853085727074	12.2565687209135	7.55393478923095	7.55393478923095	5.62294694668996	5.62294694668996	4.05268546211633	4.05268546211633	2.85579144178126	2.85579144178126	-3.03	554768.377163236	17.7821399664379	6.36159630698335	2.98053766475259	146.478893396495	9.4737259076001	11.4990236665678	0	5.90717972935151	5.90717972935151	6.17629851744348	9.58907436814364	4.89990973085048	13.1712451430245	0	6.06636706846161	29.8289197655434	6.06636706846161	37.4547059635586	32.2340454187682	17.5017457333866	0	0	0	12.5971201403695	19.1195048134055	53.0885568858607	0	11.4990236665678	14.3736356384506	18.858631417708	11.4990236665678	0	26.0339545412581	17.3916573244413	0	21.4848916591628	36.3982024107697	0	0	0	55.84	23.5541094678435	22.7603195111681	0	23.4211712225905	11.3129633249809	23.0990109362353	32.4186962879399	0	0	0	9.4737259076001	49.1654596140546	0	26.0839110922147	0	-0.549836408973087	-0.768747296432857	7.10920837528206	-4.74431121668135	0	2.78764917386934	0.222222222222222	26	0	5	0	1	1	2	0	2	4	0	8	3	0	0	0	3	3.4521	86.5105	4.34371009880864
CHEMBL4097376	COc1cc2c(c(OC)c1OC)-c1cc3c(cc1COC2)OCO3	5.83140424225246	0.231160243609739	5.83140424225246	0.231160243609739	0.861676807372746	330.336	312.192	330.110338296	126	0	0.230800950670545	-0.49270227783616	0.49270227783616	0.230800950670545	0.791666666666667	1.5	2.20833333333333	16.6969740251035	9.93959878398242	2.27597244355371	-2.18932337025995	2.50434544873976	-2.00515383724248	5.83140052049995	0.109066790631806	2.01867417240265	798.826486777223	16.6814337969452	13.8028608939117	13.8028608939117	11.7618814529232	7.58922372468593	7.58922372468593	5.53486323325135	5.53486323325135	4.29456592366127	4.29456592366127	3.22316775380985	3.22316775380985	-2.6	527753.883466176	14.9587207739855	5.79469870788552	2.14002007063822	139.347759081924	28.4211777228003	0	22.9980473331356	12.5424541393837	0	0	0	0	0	0	0	34.8894556804758	5.563451491697	34.5431565528584	28.4211777228003	0	0	0	0	13.2137639290258	28.1223349299324	29.3260041887788	0	39.8744621498135	23.6843147690002	0	28.7475591664195	0	28.1223349299324	17.9506268828259	0	11.126902983394	18.1991012053848	0	11.126902983394	0	55.38	0	0	0	6.79294230609983	30.4622994288776	33.7528296333558	0	21.3293926238326	18.1991012053848	0	28.4211777228003	33.4892659727905	0	0	0	3.91309098639456	3.25121013374486	5.86002102229781	0	1.16325066311087	4.8231612216614	0.333333333333333	24	0	6	0	2	2	2	0	2	6	0	6	3	0	0	0	4	3.1383	86.15	6.26760624017703
CHEMBL2385957	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCC(=O)NO)CC2	12.8153228863222	-0.661362132234766	12.8153228863222	0.122367327721314	0.393270232153488	472.494	444.27	472.184565856	182	0	0.243348726780497	-0.492703839137762	0.492703839137762	0.243348726780497	0.941176470588235	1.61764705882353	2.23529411764706	16.5308754096941	9.95206970176692	2.294713307885	-2.19624892564821	2.49744972754496	-2.30101094759246	5.85153956484921	-0.131611447834877	2.19584184387054	1148.58120780602	24.8276981668872	19.5201300994413	19.5201300994413	16.374472318054	10.6471118485645	10.6471118485645	7.65251562228389	7.65251562228389	5.75956985574441	5.75956985574441	4.16616622350712	4.16616622350712	-3.79	33766546.338761	24.8446217739626	10.8859363894897	4.91169928157978	196.294260827376	24.2642404192065	0	17.2485354998517	22.9926616838874	0	0	19.5908645769928	5.4800965981212	0	0	6.06636706846161	47.7310989263278	18.405094737549	34.4810309942581	33.7437792081211	11.814359458703	0	10.7968852021275	0	31.725127320852	28.4391901651101	45.6156988332128	0	34.1249503165296	35.1731274092283	0	22.9980473331356	0	45.4608026485904	16.0098959910697	0	36.43120868132	29.0600054579183	0	11.126902983394	0	132.42	17.856200287851	14.3836115522155	0	24.0199454710365	41.2170817290977	11.126902983394	39.9856538316929	12.1327341369232	6.06636706846161	5.31678860400633	24.1547048399775	22.0273591788061	0	36.7363276894418	11.5880128003397	4.03711762618453	0.456409584684679	6.11653670066639	0.718639765300569	0	5.98626332124286	0.375	34	3	10	1	0	1	2	0	2	8	3	10	8	0	0	0	3	2.1373	122.7239	6.08990945440593
CHEMBL2385958	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCC(=O)NO)CC2	12.8540993206493	-0.557252110680592	12.8540993206493	0.018124980355666	0.363904303833189	486.521	456.281	486.20021592	188	0	0.242843578750905	-0.492703839137762	0.492703839137762	0.242843578750905	0.942857142857143	1.62857142857143	2.25714285714286	16.5308768992382	9.95199628732292	2.29409491809947	-2.19658145648077	2.49752944475172	-2.28979192783889	5.83710710385591	-0.129040705837924	2.12415893560705	1164.96412188245	25.5348049480737	20.2272368806279	20.2272368806279	16.874472318054	11.1471118485645	11.1471118485645	8.00606901287716	8.00606901287716	5.98812324633768	5.98812324633768	4.34860676113352	4.34860676113352	-3.79	54502303.3748732	25.8260191080983	11.5650053592001	5.48415501212759	202.659202941772	24.2642404192065	0	17.2485354998517	22.9926616838874	0	0	19.5908645769928	5.4800965981212	0	0	6.06636706846161	54.1519205492539	18.405094737549	34.4810309942581	33.7437792081211	11.814359458703	0	10.7968852021275	0	38.145948943778	28.4391901651101	45.6156988332128	0	34.1249503165296	35.1731274092283	0	22.9980473331356	0	45.4608026485904	16.0098959910697	0	42.852030304246	29.0600054579183	0	11.126902983394	0	132.42	11.9490205584995	14.3836115522155	0	36.347946823314	41.2170817290977	11.126902983394	27.3957596922942	24.722628276322	6.06636706846161	5.31678860400633	24.1547048399775	22.0961636247209	0	36.8115452302268	11.6280139514648	4.19456219625363	0.729247362785043	6.24071276164717	1.44275868816488	0	6.02366285140337	0.4	35	3	10	1	0	1	2	0	2	8	3	10	9	0	0	0	3	2.5274	127.3409	5.63078414258986
CHEMBL2385954	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCC(=O)NO)CC2	12.8870758681426	-0.490653569832793	12.8870758681426	0.128951368664954	0.257747542606953	500.548	468.292	500.215865984	194	0	0.24282883872917	-0.492703839137762	0.492703839137762	0.24282883872917	0.916666666666667	1.58333333333333	2.19444444444444	16.5308796391334	9.95195247942323	2.2938998538441	-2.1967480806342	2.49759479909671	-2.2862038193388	5.83530789677045	-0.129227667744781	2.05395332150018	1181.36220295118	26.2419117292603	20.9343436618144	20.9343436618144	17.374472318054	11.6471118485645	11.6471118485645	8.35962240347044	8.35962240347044	6.23812324633768	6.23812324633768	4.5102184134852	4.5102184134852	-3.79	89136093.4469016	26.8084752428836	12.2552156073557	5.70618763600979	209.024145056169	24.2642404192065	0	17.2485354998517	22.9926616838874	0	0	19.5908645769928	5.4800965981212	0	0	6.06636706846161	60.5727421721799	18.405094737549	34.4810309942581	33.7437792081211	11.814359458703	0	10.7968852021275	0	44.566770566704	28.4391901651101	45.6156988332128	0	34.1249503165296	35.1731274092283	0	22.9980473331356	0	45.4608026485904	16.0098959910697	0	49.272851927172	29.0600054579183	0	11.126902983394	0	132.42	11.9490205584995	14.3836115522155	0	29.927125200388	54.0587249749498	11.126902983394	20.2859621510167	31.8324258175995	6.06636706846161	5.31678860400633	24.1547048399775	22.1541970922582	0	36.8737541877789	11.6525602634052	4.30970646001561	0.909241713871184	6.33347371981325	2.37900539411841	0	6.05472783540593	0.423076923076923	36	3	10	1	0	1	2	0	2	8	3	10	10	0	0	0	3	2.9175	131.9579	5.2677671197795
CHEMBL2385955	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCC(=O)NO)CC2	12.915465829321	-0.444921699778024	12.915465829321	0.151331438439573	0.236406137478112	514.575	480.303	514.231516048	200	0	0.242828619777499	-0.492703839137762	0.492703839137762	0.242828619777499	0.891891891891892	1.56756756756757	2.18918918918919	16.5308826681161	9.95192606869797	2.29385661560425	-2.19682028188338	2.49765329782063	-2.28513424155572	5.83492678248152	-0.128826727461451	1.98617143451582	1197.77618307387	26.9490185104468	21.641450443001	21.641450443001	17.874472318054	12.1471118485645	12.1471118485645	8.71317579406371	8.71317579406371	6.48812324633768	6.48812324633768	4.68699510878183	4.68699510878183	-3.79	144914257.060185	27.7919023458147	12.9560176829261	6.31823938361745	215.389087170565	24.2642404192065	0	17.2485354998517	22.9926616838874	0	0	19.5908645769928	5.4800965981212	0	0	12.4871886913876	60.5727421721799	18.405094737549	34.4810309942581	33.7437792081211	11.814359458703	0	10.7968852021275	0	50.98759218963	28.4391901651101	45.6156988332128	0	34.1249503165296	35.1731274092283	0	22.9980473331356	0	45.4608026485904	16.0098959910697	0	55.693673550098	29.0600054579183	0	11.126902983394	0	132.42	11.9490205584995	14.3836115522155	0	29.927125200388	54.9160951061788	16.690354475091	20.2859621510167	31.8324258175995	6.06636706846161	5.31678860400633	24.1547048399775	22.2037740766491	0	36.927113808853	11.6689408240244	4.39708305660887	1.03612398871494	6.40497080181805	3.44779773608195	0	6.08086237391632	0.444444444444444	37	3	10	1	0	1	2	0	2	8	3	10	11	0	0	0	3	3.3076	136.5749	5.53224394875597
CHEMBL2385956	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)NO)CC2	12.9401655288507	-0.412359154010038	12.9401655288507	0.117542989417989	0.21586338110155	528.602	492.314	528.247166112	206	0	0.242828618149209	-0.492703839137762	0.492703839137762	0.242828618149209	0.868421052631579	1.52631578947368	2.13157894736842	16.5308857663194	9.95191004249788	2.29387274475233	-2.19685871753879	2.49770841393235	-2.28484408784017	5.83482934403653	-0.128949766769809	1.92141202577773	1214.2066989804	27.6561252916334	22.3485572241875	22.3485572241875	18.374472318054	12.6471118485645	12.6471118485645	9.06672918465699	9.06672918465699	6.73812324633768	6.73812324633768	4.86377180407847	4.86377180407847	-3.79	236118979.931109	28.7762220312469	13.6668957758414	6.54998889483667	221.754029284962	24.2642404192065	0	17.2485354998517	22.9926616838874	0	0	19.5908645769928	5.4800965981212	0	0	18.9080103143136	60.5727421721799	18.405094737549	34.4810309942581	33.7437792081211	11.814359458703	0	10.7968852021275	0	57.408413812556	28.4391901651101	45.6156988332128	0	34.1249503165296	35.1731274092283	0	22.9980473331356	0	45.4608026485904	16.0098959910697	0	62.114495173024	29.0600054579183	0	11.126902983394	0	132.42	11.9490205584995	14.3836115522155	0	23.506303577462	54.9160951061788	29.531997720943	13.1761646097391	32.8758562904154	12.1327341369232	5.31678860400633	24.1547048399775	22.2465957867602	0	36.9739256617861	11.6807232696159	4.46530444643093	1.12991020382502	6.4614736347779	4.60563762420206	0	6.10309603926853	0.464285714285714	38	3	10	1	0	1	2	0	2	8	3	10	12	0	0	0	3	3.6977	141.1919	5.47134035476501
CHEMBL107	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	12.6421412913319	-0.332035147392291	12.6421412913319	0.166710810867557	0.832522008138536	399.443	374.243	399.16818752	154	0	0.220215693461603	-0.492703839137762	0.492703839137762	0.220215693461603	0.96551724137931	1.6551724137931	2.24137931034483	16.530541667327	9.95259744443124	2.28939925130556	-2.19285469280122	2.4969692278788	-2.26198917581012	5.83091472524496	-0.119276736730345	2.4141279799484	1001.39491962237	21.1290275541379	17.2504546511044	17.2504546511044	13.9426206654758	9.26227412439602	9.26227412439602	6.75054577083678	6.75054577083678	5.09802071723094	5.09802071723094	3.86206470411294	3.86206470411294	-3.22	3026041.54851598	20.5126152568702	8.42617665190386	3.72177040448516	169.104720063257	24.2642404192065	0	17.2485354998517	17.085481954536	0	0	9.58907436814364	0	0	0	6.06636706846161	47.7310989263278	12.4871886913876	34.4810309942581	23.741988999272	5.90717972935151	0	5.31678860400633	0	25.8072212746906	28.4391901651101	45.6156988332128	0	34.1249503165296	29.6930308111071	0	22.9980473331356	0	34.3463698944616	11.2153588069978	0	30.5133026351586	29.0600054579183	0	11.126902983394	0	83.09	0	9.58907436814364	0	23.1273227836839	35.6536302374007	16.690354475091	20.0999018094298	27.3957596922942	12.1327341369232	5.31678860400633	18.9474518152002	21.9955936792251	0	24.4805847142576	2.96408462459058	3.01026987801293	1.60491475602587	6.56993835034014	1.26855174477198	1.4642636159402	6.14179863683561	0.363636363636364	29	1	7	1	0	1	2	0	2	6	1	7	5	0	0	0	3	2.8716	109.2347	7.47733851060667
CHEMBL2429925	COc1cc2c(c(OC)c1OC)C(=O)N(c1ccc3nc(NC(=O)C4CC4)sc3c1)C(=O)C2	13.5032676135192	-0.509094432653686	13.5032676135192	0.00120143014353	0.553851042171372	467.503	446.335	467.115106392	170	0	0.268778328806689	-0.492703553482338	0.492703553482338	0.268778328806689	1.09090909090909	1.84848484848485	2.51515151515152	32.1335495434468	9.95339311430744	2.37388298352966	-2.28772430007285	2.44555030177523	-2.42354936602808	7.21936941943434	-0.117854196937782	1.5283489694252	1313.25929686028	23.2752919240799	18.2602369137547	19.0767334946825	15.9434220032753	10.3534346596082	11.169931240536	7.82509560940816	8.85574449133452	5.72820976949009	6.66181065668384	3.96789733178611	4.86974271025445	-3.66	52729444.2992527	21.1996460671873	8.03683658323126	3.55783885439649	192.802829788025	19.5273774654065	0	16.6305821464071	17.5638712919869	5.90717972935151	0	14.3836115522155	9.88388825179769	0	0	11.3367858779347	42.6705630113955	5.91790604616139	49.2176726472245	28.5942004136156	50.0938904545975	0	4.98397852094721	5.91790604616139	19.262464868778	31.5460909586894	35.3923712572404	0	17.2485354998517	24.4272871962569	10.8189447545229	17.2485354998517	11.3367858779347	44.0349103328343	16.0098959910697	5.91790604616139	28.7630834133178	24.2654682738464	0	10.2166206340854	0	107.06	5.90717972935151	14.3836115522155	0	41.2155622860552	27.6486087971201	22.4414728931716	32.6661785017673	24.2654682738464	0	10.3007671249535	14.2105888614001	16.9974549404432	1.30213374771906	44.1478981328623	3.33936886527584	1.87136880993622	0.061388903273686	6.76118413671399	1.81004314041666	0	4.37582599002573	0.304347826086956	33	1	9	1	1	2	2	1	3	8	1	10	6	1	0	1	5	3.4001	122.5922	4.68634365338197
CHEMBL3818930	COc1cc2c(c(OC)c1OC)C/C(=C\c1cccc3[nH]ccc13)C2=O	12.9833543556311	-0.00760015117158	12.9833543556311	0.00760015117158	0.722978451470135	349.386	330.234	349.131408088	132	0	0.203110863108442	-0.492689529040663	0.492689529040663	0.203110863108442	1.03846153846154	1.84615384615385	2.57692307692308	16.5302818472877	10.0456245961363	2.31751226126853	-2.14575938622684	2.45954643711714	-2.00480335896032	6.16750987211632	0.103532683127131	1.84589720253139	1045.59085096596	18.2587840661348	14.8815518273694	14.8815518273694	12.6725650554462	8.30774931026437	8.30774931026437	6.13306079855329	6.13306079855329	4.79474424525822	4.79474424525822	3.57748336363864	3.57748336363864	-3.21	1518538.71940613	16.2688217717566	6.25931271903144	2.35580401364583	150.740640681938	19.1945673823474	0	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	12.1327341369232	29.8385728039157	40.2205976400834	21.3293926238326	19.005126045472	22.7621899852799	0	4.98397852094721	0	6.42082162292601	21.3293926238326	58.7921379190814	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.0966160911447	6.42082162292601	0	21.4848916591628	42.1017834439904	0	16.9789450389149	0	60.55	0	4.79453718407182	0	5.78324494636494	29.2328086144747	27.6029324455443	0	27.3957596922942	36.5383319522934	4.98397852094721	14.2105888614001	16.3437509695491	0	16.1776923290488	1.08877984063996	4.22034762696018	1.54742325942723	9.75125649294255	4.35322726118812	0	4.68418888691075	0.190476190476191	26	1	5	1	0	1	2	1	3	4	1	5	4	0	0	0	4	4.0161	100.4082	7.58502665202918
CHEMBL2337361	COc1cc2c(c3c1C(=O)/C(=C/c1ccc(O)c(O)c1)O3)CC(C(C)(C)O)O2	12.9356038595994	-1.0654877240327	12.9356038595994	0.068054138321996	0.551916238070839	384.384	364.224	384.12090298	146	0	0.235243944358476	-0.504259631808919	0.504259631808919	0.235243944358476	1.21428571428571	1.96428571428571	2.60714285714286	16.5227348544509	9.95187149192942	2.41964808453982	-2.24022074224943	2.49105702530189	-2.38738025876645	6.16397582288218	-0.022976441441822	1.76677184016459	1014.38977152159	20.2148139917648	15.6458423446796	15.6458423446796	13.1848904136415	8.77860289601276	8.77860289601276	7.41184759364514	7.41184759364514	4.93387424494815	4.93387424494815	3.37052770454814	3.37052770454814	-3.19	2248023.46317451	18.1862676072455	6.16964361614894	2.84000516087511	160.95657006104	29.5301710459223	28.915953379297	17.258188538224	5.78324494636494	0	0	4.79453718407182	0	0	0	6.06636706846161	37.6196801348354	18.0506401830846	12.7108483522612	34.3247082299941	11.8592650531988	0	0	0	31.9733132210392	7.10979754127753	46.7149876205936	0	28.7475591664195	14.2105888614001	0	28.7475591664195	0	39.9176418708966	6.42082162292601	0	35.332366058544	30.0246331455026	0	6.07602010683388	0	105.45	11.705017198732	20.1141193685939	0	23.0414334845889	40.3597115978687	0	25.3185517850346	25.9802085363045	0	0	14.2105888614001	17.0839697959201	0	12.9356038595994	29.3983732626426	0.431189099474478	0.369931679356216	5.84587462961922	1.40459807666179	3.32468651371353	1.45577308301267	0.285714285714286	28	3	7	0	2	2	2	0	2	7	3	7	3	0	0	0	4	2.797	100.1189	3.93088714861288
CHEMBL2337360	COc1cc2c(c3c1C(=O)C[C@@H](c1ccc(O)cc1)O3)CC(C(C)(C)O)O2	12.8946113236961	-1.03355903070595	12.8946113236961	0.06881141345427	0.863171445863119	370.401	348.225	370.141638424	142	0	0.173928461161795	-0.507966606547122	0.507966606547122	0.173928461161795	1.14814814814815	1.85185185185185	2.48148148148148	16.5214243483613	9.90697081422194	2.41124513953242	-2.27844707340749	2.49163044568861	-2.38781103432486	6.03200544690928	-0.022989517376661	1.77839332294587	894.368343502161	19.3445705037617	15.4830857995558	15.4830857995558	12.7742068111186	8.89303409322202	8.89303409322202	7.54924709148257	7.54924709148257	5.14838289124818	5.14838289124818	3.61008562690543	3.61008562690543	-2.73	1471737.93952803	17.6722671060652	6.16400563341345	2.99682586678499	156.851939341028	24.4236436510816	40.7694316003292	5.78324494636494	0	0	0	4.79453718407182	0	0	0	12.1327341369232	31.5436600280015	18.0506401830846	19.1316699751872	29.2181808351534	5.78324494636494	0	0	0	44.4981012317135	7.10979754127753	47.022189817399	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	34.8111144760559	6.42082162292601	0	47.8571540692184	30.331835342308	0	0	0	85.22	17.8089835864803	15.0075919737532	0	17.9535784025749	29.2328086144747	11.126902983394	7.10979754127753	44.1793097416893	0	0	14.2105888614001	17.5574765805082	0	12.8946113236961	19.8412577346041	0.968617695694491	1.53014616723131	8.32925966833525	-0.260986041550842	3.38588419875584	1.5037326727255	0.380952380952381	27	2	6	0	2	2	2	0	2	6	2	6	3	0	0	0	4	3.1817	97.8351	3.84810943126491
CHEMBL1836989	COc1cc2c(c3c1c(=O)c1cccnc1n3C)C[C@H]([C@@]1(C)CO1)O2	13.1117025305493	-0.243509070294785	13.1117025305493	0.048761442848745	0.529262176380459	338.363	320.219	338.126657056	128	0	0.202116724256571	-0.495759944556287	0.495759944556287	0.202116724256571	1.44	2.24	2.96	16.6270374550726	9.97479643231582	2.51211833997879	-2.14674435769924	2.44973782899049	-2.30334586457847	5.98011667000351	0.126894876567471	1.88905980079962	1098.20157676493	17.3445705037617	14.3283852611766	14.3283852611766	12.0318238495219	8.3120774215753	8.3120774215753	6.95379177808461	6.95379177808461	5.39958335382733	5.39958335382733	3.81826589296134	3.81826589296134	-2.6	1069631.55230012	14.7186409550046	4.72818705005415	1.8830495001356	143.489089913738	18.7776885091915	28.8512180860675	0	5.42879039190054	0	0	4.79453718407182	4.98397852094721	0	0	0	19.0564713366138	31.2951557373749	30.0058286523363	14.2105888614001	21.9363263673136	0	9.55107816873857	7.04767198267719	25.0495760213486	13.7166795057905	40.1827238446673	0	11.4990236665678	14.9025162995006	0	11.4990236665678	0	34.972774873261	18.2053565594033	0	12.4871886913876	29.1904819610697	0	21.9363263673136	0	65.88	0	4.79453718407182	0	17.1338075906325	35.1968410704201	16.8296640425972	0	25.4393752498138	17.6811386989302	11.9077157206378	14.2105888614001	19.2139502708925	0	17.5211540217939	1.16580715388007	2.20366543839758	1.29071995464853	5.40474584625198	2.35831315087763	2.75306568788621	3.5052451420383	0.368421052631579	25	0	6	0	2	2	1	2	3	6	0	6	2	0	1	1	5	2.1877	93.519	6.52287874528034
CHEMBL4159377	COc1cc2c(cc1CC1OC1(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2	12.7153559224616	-0.364023263626438	12.7153559224616	0.045558862433863	0.845400606706578	354.402	332.226	354.146723804	136	0	0.170166628564932	-0.507966606547123	0.507966606547123	0.170166628564932	1.23076923076923	1.92307692307692	2.53846153846154	16.6121385948651	9.92658915918763	2.47494255467873	-2.26473585362496	2.42587115943986	-2.20720723914338	6.00106851326437	0.08488977337044	1.6334995779503	853.450313065875	18.4743270157587	15.1132224732455	15.1132224732455	12.369341825509	8.74677756466167	8.74677756466167	7.39960704566364	7.39960704566364	5.15739485092365	5.15739485092365	3.43891109217185	3.43891109217185	-2.53	1146020.47261941	16.91263794369	6.02280899804153	3.03216603888485	152.057705588832	19.3171162562409	23.3525018876	5.78324494636494	0	0	0	4.79453718407182	0	0	0	12.1327341369232	43.1734785881601	12.4871886913876	30.7990878546325	24.1116534403127	5.78324494636494	0	0	0	44.4981012317136	7.10979754127753	53.0885568858607	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	29.7045870812152	11.1576845767261	0	47.8571540692184	36.3982024107697	0	0	0	68.29	0	9.90106457891253	0	35.7625619890551	23.4832967811908	11.126902983394	0	37.4416328835856	6.06636706846161	13.8474743993812	14.2105888614001	17.2648827916051	0	12.7153559224616	9.44298767814779	2.29156372121183	1.47419114120905	10.4147919646892	0.75301546412406	4.10925491776141	1.61728973212334	0.380952380952381	26	1	5	0	2	2	2	0	2	5	1	5	4	0	1	1	4	3.8272	96.0733	4.56224943717961
CHEMBL4177169	COc1cc2c(cc1CC=C(C)C)/C(=N/NC(N)=O)C[C@@H](c1ccc(O)cc1)O2	11.205002823839	-0.731480073140877	11.205002823839	0.180396870078508	0.528614745746108	395.459	370.259	395.18450628	152	0	0.332073756209801	-0.507966606547248	0.507966606547248	0.332073756209801	1.3448275862069	2.06896551724138	2.68965517241379	16.4952153646996	9.92948863934392	2.27973279008495	-2.28373595150572	2.39229606493505	-2.28388482157057	6.04486368316512	0.204642140946217	2.04688999664514	960.76782433156	20.9658908473214	16.7295380474712	16.7295380474712	13.8674123983537	9.292839889129	9.292839889129	7.08251390777098	7.08251390777098	4.63764138926123	4.63764138926123	3.17645004853608	3.17645004853608	-3.48	2783139.10126992	20.259314325311	8.68482814011047	4.87226110838413	169.380541981783	20.313920779603	23.3525018876	0	0	0	6.03111451233807	0	10.2203285811822	5.10140752573972	0	23.7818587738264	49.5943002110861	18.0506401830846	12.8214825440482	19.3747904865126	11.7427995151088	0	5.42579139711039	10.8350750029019	32.7930840329816	7.10979754127753	64.7376815227638	0	17.2485354998517	20.6331847818727	4.79453718407182	17.2485354998517	0	23.959124451227	6.42082162292601	0	43.0626168851466	53.1487345734125	0	0	0	106.17	6.03111451233807	9.90106457891253	0	11.8534782210322	24.3028400819066	22.4398663083749	5.57310453006927	31.375265815124	25.9802085363045	16.603219029684	15.2073933847623	11.7780721248682	0	11.205002823839	13.7669904033012	12.0489950033299	1.50628757512596	9.89220742629518	2.92992904391086	4.08315962136309	1.62268931129997	0.272727272727273	29	4	7	0	1	1	2	0	2	5	3	7	5	0	0	0	3	3.8057	111.4779	4.55752023093555
CHEMBL4169330	COc1cc2c(cc1CC=C(C)C)/C(=N/O)C[C@@H](c1ccc(O)cc1)O2	9.53133962690015	-0.289501658688167	9.53133962690015	0.200547875077998	0.478203224147875	353.418	330.234	353.162708216	136	0	0.132659930996783	-0.507966606547248	0.507966606547248	0.132659930996783	1.26923076923077	2	2.61538461538462	16.4964394204543	9.93005633785404	2.27958962240135	-2.27790060756387	2.39191044989051	-2.21207834726531	6.03768812650248	0.201568118874551	1.99476058632775	849.059953540311	18.6814337969452	15.1911530833177	15.1911530833177	12.5115703506971	8.52643381155227	8.52643381155227	6.59465633990987	6.59465633990987	4.45729845810513	4.45729845810513	3.04269717872742	3.04269717872742	-2.95	761270.290751259	17.8596382086127	7.51799886888491	3.66516955218127	152.742461118161	19.7875063272181	23.3525018876	0	0	0	0	0	0	0	0	28.9375715005769	49.5943002110861	18.0506401830846	12.8214825440482	19.7875063272181	5.7116850027707	0	0	5.15571272675054	32.7930840329816	7.10979754127753	64.7376815227638	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	23.1352629636662	6.42082162292601	0	43.0626168851466	53.2030397744234	0	0	0	71.28	0	10.313780419618	0	11.8534782210322	17.8820184589806	28.8606879313009	5.57310453006927	31.375265815124	12.1327341369232	25.0792072329657	9.4737259076001	11.6686136918036	0	0	22.5099247654325	4.49800666316675	1.56612279949221	10.6645956836974	3.02053352026931	4.10487220171203	1.63399734109285	0.285714285714286	26	2	5	0	1	1	2	0	2	5	2	5	4	0	0	0	3	4.6116	100.5453	4.49990080808428
CHEMBL4173818	COc1cc2c(cc1CCC(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2	12.655964978584	-0.340907265684052	12.655964978584	0.076643518518519	0.857276916346269	340.419	316.227	340.167459248	132	0	0.170166614838616	-0.507966606547123	0.507966606547123	0.170166614838616	1.24	1.96	2.6	16.4958866253853	9.92668101220045	2.28784236858953	-2.26583594507996	2.39033968984427	-2.2046741590671	6.00091024933853	0.084897689121582	1.90125281321174	762.210671482504	17.9743270157587	14.9120809639682	14.9120809639682	11.9735655482363	8.67297656281866	8.67297656281866	6.91806212299851	6.91806212299851	4.57894103782575	4.57894103782575	3.0991155621215	3.0991155621215	-2.49	440624.11014617	17.3368301050654	7.17580100353691	3.78496850585858	147.949991512855	14.5802533024408	23.3525018876	5.78324494636494	0	0	0	4.79453718407182	0	0	0	25.9802085363045	48.0855534807922	6.06636706846161	19.0940706559005	19.3747904865126	5.78324494636494	0	0	5.91790604616139	39.2139056559076	7.10979754127753	53.0885568858607	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	17.9995698824832	6.42082162292601	5.91790604616139	54.2779756921444	36.3982024107697	0	0	0	55.76	0	9.90106457891253	0	17.6367231673972	23.6516909940683	29.7180580625299	0	31.375265815124	12.1327341369232	13.8474743993812	9.4737259076001	11.5801596574121	0	12.655964978584	9.42882121274507	2.55946207223579	2.19455525631842	10.5307308994917	1.87818304203561	4.36388454739104	1.64157166711956	0.380952380952381	25	1	4	0	1	1	2	0	2	4	1	4	5	0	0	0	3	4.6959	96.5763	4.43997375108711
CHEMBL3740473	COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)C2	12.7131820830184	-0.129823134500713	12.7131820830184	0.051345122096385	0.829231054721481	356.374	336.214	356.12598836	136	0	0.203393298260562	-0.504238417042139	0.504238417042139	0.203393298260562	0.923076923076923	1.61538461538462	2.23076923076923	16.5305214863303	10.0584863689349	2.27322712131923	-2.13929858553547	2.41881605957893	-1.98721466041877	6.15647384928153	0.103540946292838	2.05437648165347	897.659799008961	18.8445705037617	15.082313174954	15.082313174954	12.5319370629529	7.97706187704347	7.97706187704347	5.78022744992219	5.78022744992219	4.38624727304494	4.38624727304494	3.13239866164513	3.13239866164513	-3.15	864012.937965891	17.665921687064	6.99501379865199	2.8330593079404	151.122536825288	24.0539792100409	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	0	35.9049398723773	23.1208291363893	28.4391901651101	28.8485163941127	11.8592650531988	0	0	0	6.42082162292601	28.4391901651101	46.5289272790067	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	6.42082162292601	0	21.4848916591628	29.8385728039157	0	6.07602010683388	0	74.22	0	9.90106457891253	0	11.5327567796488	46.1188764695249	5.563451491697	27.3957596922942	25.3185517850346	6.06636706846161	0	18.9474518152002	21.2515584889957	0	12.7131820830184	9.92949603839887	2.59722503044428	1.66498748370637	6.70347510917947	2.21721836419753	0	6.08952406872608	0.25	26	1	6	1	0	1	2	0	2	6	1	6	5	0	0	0	3	3.249	96.7683	5.50307035192679
CHEMBL299613	COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	10.4346596925935	-0.116480694129504	10.4346596925935	0.116480694129504	0.832809135520442	302.414	276.206	302.188194692	120	0	0.160280451891994	-0.504247774319507	0.504247774319507	0.160280451891994	1.18181818181818	2	2.77272727272727	16.4740592891559	9.55178260053237	2.53929327412477	-2.49701461132968	2.60787454863102	-2.43442296866113	5.48943036523989	-0.022606128674995	1.72447025785427	596.58824660629	15.4827631841959	13.5094177837208	13.5094177837208	10.541860550654	8.62167067506529	8.62167067506529	7.77602835641369	7.77602835641369	6.97424878237732	6.97424878237732	5.72335659367924	5.72335659367924	-1.22	158481.793813837	14.3772034085933	4.88757636434614	1.84148559024338	131.860169879964	14.9499177434815	0	11.4990236665678	0	0	0	0	0	0	0	6.92373719969062	84.9532754657542	0	13.2137639290258	14.9499177434815	0	0	0	17.2508025617196	57.4705393711564	7.10979754127753	23.2596371203172	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	23.4268187187073	6.42082162292601	17.2508025617196	56.0726543438761	12.1327341369232	0	0	0	49.69	0	10.2130547896814	0	17.268468690429	23.5032299717681	25.683286491704	23.968546229246	7.10979754127753	6.06636706846161	12.9901042681522	4.73686295380005	5.32429877120601	0	0	20.4651334422786	2.80156541320232	2.75398165207441	3.96946247480474	6.51343763122533	2.30404294742588	1.61807766778275	0.68421052631579	22	2	3	3	0	3	1	0	1	3	2	3	1	2	0	2	4	3.6178	85.2826000000001	4.90974194706868
CHEMBL293096	COc1cc2c(cc1O)N=C[C@@H]1CCCN1C2=O	12.406384164777	-0.038611111111111	12.406384164777	0.003017998866213	0.820279920181175	246.266	232.154	246.100442308	94	0	0.25623638654241	-0.504201356395404	0.504201356395404	0.25623638654241	1.5	2.33333333333333	3.11111111111111	16.4740916779125	10.1144900572856	2.31762227587711	-2.19632284662022	2.3646507556403	-2.34770657781406	6.03037322867132	0.077426368818509	2.12324654056412	539.283048623803	12.6983061338198	10.0888587877457	10.0888587877457	8.70270860040723	5.96622468186527	5.96622468186527	4.52749969579237	4.52749969579237	3.4733920933938	3.4733920933938	2.51960699002501	2.51960699002501	-2.04	21041.214387183	11.0734617387811	4.01109228750803	1.54474758505538	104.698792851025	14.7433000794912	0	11.4990236665678	0	5.90717972935151	0	9.78694191670749	0	0	0	0	18.9080103143136	18.8257240539095	24.4024761368061	14.6379275327126	17.8091665835704	0	4.89990973085048	4.99240473263567	18.883484075	13.6545539471901	17.6961856286202	0	11.4990236665678	4.73686295380005	5.68738627468356	11.4990236665678	0	41.8246122109161	0	0	23.1996319216208	17.1251388695589	0	0	0	62.13	0	9.90106457891253	0	17.6985323917834	17.0003495996645	19.3863996517646	13.1761646097391	12.2809676479969	4.89990973085048	4.99240473263567	4.73686295380005	5.03893329554044	0	18.5446504157218	9.72380054799698	0.998148148148149	0.265283682917612	3.11898904006047	3.75195798689846	0.762055461073318	1.4628480883094	0.384615384615385	18	1	5	0	2	2	1	0	1	4	1	5	1	0	1	1	3	1.7213	66.8693	5.92445303860747
CHEMBL432219	COc1cc2c(cc1OC)-c1n[nH]c(Nc3ccccc3)c1C2	5.40036600327816	0.721915331074783	5.40036600327816	0.721915331074783	0.602768417414769	307.353	290.217	307.132076784	116	0	0.160910828101243	-0.492858601949436	0.492858601949436	0.160910828101243	1.04347826086957	1.78260869565217	2.52173913043478	16.5078073369944	10.0889430418017	2.26563008367389	-2.09643456230418	2.43735316155035	-1.95094182690046	5.81117371950904	0.354612576800054	1.72462027410604	856.20330002862	15.8111903089421	13.0122688419416	13.0122688419416	11.2963562955338	7.44444938898031	7.44444938898031	5.45790759287603	5.45790759287603	4.14199333193285	4.14199333193285	3.00750911818765	3.00750911818765	-2.95	395708.128270232	13.6950139045083	5.35322084004477	2.2107293805096	133.808801334273	14.7905145116064	5.81786277783503	11.4990236665678	0	0	0	5.09868180830104	0	5.09868180830104	0	18.1991012053848	29.8289197655434	23.2351108810036	19.9135230774035	9.4737259076001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	19.5363836865614	53.5914724626253	0	22.7564031531133	14.7905145116064	11.5052490525186	11.4990236665678	0	24.4169586991571	6.42082162292601	0	11.126902983394	42.4645694792313	0	11.2573794865455	0	59.17	0	0	0	0	0	40.6824738285579	11.126902983394	14.2195950825551	42.4645694792313	15.5141522206084	9.4737259076001	10.7943010730718	0	0	10.9755057161754	5.46192958973713	2.40088281634458	14.0851500790475	0.816158588435374	0	3.29940547052154	0.166666666666667	23	2	5	1	0	1	2	1	3	4	2	5	4	0	0	0	4	3.7417	89.6584	6.14266750356873
CHEMBL3884855	COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)S/C(=C\c3nc4ccccc4n3C)C1=O)CC2	13.0477881623647	-0.482202495910107	13.0477881623647	0.251877132316311	0.505039475292895	492.557	468.365	492.146740868	180	0	0.293541036860784	-0.492859215863736	0.492859215863736	0.293541036860784	1.11428571428571	1.82857142857143	2.54285714285714	32.1666671157597	9.9843699432596	2.37576501849227	-2.30151210321248	2.34545027607255	-2.43586909722696	8.18020886737399	-0.136097267409662	1.31039867754864	1396.00014648017	24.689505486453	19.6082231338566	20.4247197147843	16.8885804484089	11.0765713238899	11.8930679048176	8.3267847280652	9.31997613142631	6.31964955136091	7.22704127466522	4.37812542787761	5.18574543097989	-3.79	113847522.12145	22.9754046508469	9.10389670293629	4.13935786224987	205.841415904286	18.9407352862419	12.3691609039125	11.4990236665678	5.90717972935151	11.1463914425238	0	19.2835212830659	4.98397852094721	0	0	12.1327341369232	53.5750778295576	26.2132049013362	30.1581330316776	23.8573374598156	45.9248776633328	0	19.3508976304395	7.04767198267719	12.9655780288386	27.3091078943802	58.2546464060536	0	11.4990236665678	9.4737259076001	4.79453718407182	11.4990236665678	11.7618849493911	63.713576696695	29.6023243796594	0	16.9513074813939	41.3033389246597	0	17.1094215420664	0	93.97	11.1463914425238	14.3836115522155	0	17.3570726491541	36.8337625993189	38.8220990988681	0	25.1955249202394	48.0129740412382	4.98397852094721	9.4737259076001	12.6093309265271	0.825514740987081	46.1110862894207	-0.460945042311384	3.76801966566236	1.05165209524111	11.4311514455728	2.25210458090054	0.570284774118892	5.00846719054751	0.28	35	0	9	0	2	2	2	1	3	8	0	10	5	0	1	1	5	3.2117	132.058	4.38615817812393
CHEMBL4169285	COc1cc2c(cc1OC)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@H](OC)[C@@]2(C)C[C@H]1OC(=O)c1ccc(NC(=O)CN(C)C)cc1	13.5573151301894	-0.350433358528596	13.5573151301894	0.060019240328549	0.467596948321564	550.696	508.36	550.304287064	216	0	0.337918613549688	-0.492859242206038	0.492859242206038	0.337918613549688	1	1.7	2.35	16.5453307502191	9.53947518287897	2.58936984462024	-2.53034826509451	2.62221881343904	-2.51163476295389	5.93613821599498	-0.116310435681132	1.43848023789261	1244.71192567874	28.6037190488261	24.4901969864883	24.4901969864883	19.1764208036394	14.2131715562039	14.2131715562039	12.0595185629231	12.0595185629231	9.50074285351393	9.50074285351393	7.78393875927677	7.78393875927677	-3.1	904046748.612613	28.4294624015877	11.4120588995227	5.19095271930948	236.856767124832	29.164150150057	6.1039663877483	11.4990236665678	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	6.92373719969062	105.560369566471	24.1300803315193	32.4317693679129	28.5365261833438	17.5638712919869	0	4.89990973085048	17.2508025617196	57.1536841359787	47.2862815991059	53.0885568858607	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	0	70.95382051875	20.6890847145979	17.2508025617196	60.0098213967189	36.3982024107697	0	0	0	86.33	0	9.58907436814364	0	41.9620707142707	28.8361616919873	37.853619947914	11.126902983394	50.4947706285295	14.0953439653544	24.3732599406202	18.9474518152002	23.6863960471686	0	27.4858116540675	2.86184507133915	3.49215379335749	1.93670148902311	11.1161496767461	4.75179120757541	2.61072311061579	8.80842795010689	0.5625	40	1	8	3	0	3	2	0	2	7	1	8	8	2	0	2	5	4.9105	153.1722	5.04866248120408
CHEMBL4164774	COc1cc2c(cc1OC)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@H](OC)[C@@]2(C)C[C@H]1OC(=O)c1ccc(NC(=O)CN2CCCC2)cc1	13.6419684818882	-0.337678537591957	13.6419684818882	0.031893290521936	0.41876244023771	576.734	532.382	576.319937128	226	0	0.337918613549688	-0.492859242206038	0.492859242206038	0.337918613549688	0.976190476190476	1.69047619047619	2.38095238095238	16.54533803203	9.53947517578032	2.58952214019267	-2.5303483638226	2.62235414611348	-2.51163522897841	5.93673294332145	-0.116633436319546	1.24162628626617	1305.85557877167	29.4321461735722	25.3186241112345	25.3186241112345	20.3382168461878	15.4511998972377	15.4511998972377	12.8049902053259	12.8049902053259	10.6068051832976	10.6068051832976	8.64055359832064	8.64055359832064	-3.1	4402690953.80262	28.9933888886006	11.8828636297697	5.28059473618173	248.580820200096	24.2642404192065	6.1039663877483	11.4990236665678	5.90717972935151	0	5.96930528795185	9.6944469149223	4.79453718407182	0	0	6.92373719969062	117.396181658794	24.1300803315193	32.4317693679129	28.5365261833438	17.5638712919869	0	4.89990973085048	17.2508025617196	69.9953273818307	46.2804504455766	53.0885568858607	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	0	69.9479893652208	20.6890847145979	17.2508025617196	72.8514646425709	36.3982024107697	0	0	0	86.33	0	9.58907436814364	0	35.4173143083581	35.3809180978998	63.7847760055911	11.126902983394	38.4850633564015	7.10979754127753	29.2731696714706	18.9474518152002	23.770158006994	0	28.277131672433	2.95740062689471	3.55762317323907	2.04581770996455	11.2598745133583	7.07155063609903	4.66855135383091	5.14189230718651	0.588235294117647	42	1	8	3	1	4	2	0	2	7	1	8	8	2	1	3	6	5.4447	160.2922	5.42712839779952
CHEMBL1929563	COc1cc2c(cc1OCCCCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O	13.0159050172817	0.009876012203256	13.0159050172817	0.009876012203256	0.352092089358066	497.595	466.347	497.231456472	190	0	0.258496500853834	-0.492840624190213	0.492840624190213	0.258496500853834	0.945945945945946	1.78378378378378	2.64864864864865	16.5138852149821	10.0601125224057	2.32465172061223	-2.20156525385338	2.38767405193301	-2.34786003378743	6.24518824514711	0.077390016222033	1.01304574627758	1393.83209282656	25.3547959043826	21.1120976709305	21.1120976709305	18.1521983431904	13.1910165424033	13.1910165424033	9.90680004983893	9.90680004983893	7.64085092916501	7.64085092916501	5.72907423519849	5.72907423519849	-3.87	517867008.835614	23.5238973939624	9.88277442045614	4.22078691885501	216.226982483629	19.2735453693011	0	11.4990236665678	0	11.814359458703	0	14.5814791007793	0	0	0	37.1071115196985	49.2686119115537	36.3201561659839	36.6967443760025	19.0628002757437	40.176181016535	0	4.89990973085048	4.99240473263567	44.566770566704	31.7061020484661	59.6578395310869	0	11.4990236665678	14.3736356384506	11.3747725493671	11.4990236665678	0	55.7769029158524	0	0	59.2409070890937	53.5233412803286	0	10.7724484289296	0	71.44	0	9.58907436814364	0	17.856200287851	29.3567433974613	73.6377287446914	0	13.1761646097391	46.3462553835443	17.1251388695589	9.4737259076001	11.5935943355137	0	34.3507445241759	2.1909054416978	3.04313558426262	1.28304663580155	15.718938236648	7.68936357748482	2.03689562355391	1.59337604086168	0.366666666666667	37	0	7	0	3	3	3	0	3	5	0	7	9	0	1	1	6	5.76850000000001	144.792	5.31069114087638
CHEMBL1929571	COc1cc2c(cc1OCCCCCCN1c3cccc4cccc(c34)S1(=O)=O)N=C[C@@H]1CCCN1C2=O	13.1092094327633	-3.50251611673723	13.1092094327633	0.010001160888203	0.347661128435919	533.65	502.402	533.198442092	198	0	0.264536655829364	-0.492840624190213	0.492840624190213	0.264536655829364	1.02631578947368	1.84210526315789	2.68421052631579	32.2334375167394	10.0900469455316	2.34933948621479	-2.20179231093434	2.42001633779937	-2.34786009937015	7.9312377556098	0.077416115383365	1.02983791942733	1529.45079544234	26.277445635193	21.4285942518582	22.245090832786	18.4855316765237	13.2333172638218	14.6733805926224	9.97775871668262	11.8084908775486	7.65248623918071	9.50805303361412	5.71241577444795	7.46131282590479	-3.59	683421565.609769	24.730036318494	9.94295406287281	4.18497302829899	222.461294161604	14.3736356384506	0	11.4990236665678	0	15.9304708827591	0	14.0921579080037	8.41779698432894	0	0	37.1071115196985	49.2686119115537	30.7567046742869	41.5922278515203	22.6860600760009	44.2922924405911	0	4.89990973085048	4.99240473263567	49.4622540422218	31.1114083089118	54.0943880393899	0	11.4990236665678	13.7789418988963	11.3747725493671	11.4990236665678	0	58.2875201708298	10.0232911534076	0	48.8829184133249	58.4188247558463	0	10.7724484289296	0	88.51	10.0232911534076	13.2123341684008	0	11.9490205584995	40.7969832788916	61.5295208470818	0	35.6804818064202	35.3799785842322	4.99240473263567	9.4737259076001	39.320632892759	0	19.8851802735521	1.77444710836447	1.93602235229881	1.0920427272071	14.7851514793833	7.18254055861905	1.70419501795083	-1.9302124101347	0.379310344827586	38	0	8	0	3	3	3	0	3	6	0	9	9	0	1	1	6	5.31700000000001	147.6473	5.81815641205523
CHEMBL1929567	COc1cc2c(cc1OCCCCCCn1c(=C(C#N)C#N)c3cccc4cccc1c43)N=C[C@@H]1CCCN1C2=O	13.0740530586334	-0.002919166734332	13.0740530586334	0.002919166734332	0.251821192660384	545.643	514.395	545.242689852	206	0	0.256236388602006	-0.492840624190213	0.492840624190213	0.256236388602006	1.04878048780488	1.85365853658537	2.65853658536585	16.5138689636952	10.0698059211496	2.32143464937602	-2.20120880069267	2.37833936698706	-2.34785956701202	6.10576199241183	0.077417469576575	1.09598616148995	1785.15363225365	28.3463597359453	23.0982765714666	23.0982765714666	20.1388915506349	14.1841059926714	14.1841059926714	10.5488610809304	10.5488610809304	8.15073868007798	8.15073868007798	6.17002807556484	6.17002807556484	-4.82	3559114206.53838	26.4050836835924	11.3484248241207	4.76242485975045	238.22720730587	18.9407352862419	12.1384426255845	17.0721281966371	0	5.90717972935151	0	9.78694191670749	0	10.523783109477	0	43.1734785881601	43.2022448430921	41.6596296063679	36.3584845800753	14.2682630916719	45.0576444746503	10.523783109477	9.46700937864183	4.99240473263567	51.1115269726166	20.261435911703	59.4435145181462	0	23.6374662921524	14.8228523863564	5.68738627468356	11.4990236665678	0	47.8920664283796	6.54475640591258	22.6622257350615	48.8829184133249	53.5233412803286	0	27.2484778910799	0	103.64	0	15.3183202935488	0	17.5221250885687	34.7058698762176	73.2898159103919	0	13.1761646097391	35.3799785842322	39.8970482113964	9.4737259076001	13.7762847235053	0	19.5701650154053	23.1908637550557	2.37343597488238	1.13071897293025	20.0080759837235	7.53318649422489	1.99904326616832	1.58489248077098	0.333333333333333	41	0	8	0	2	2	3	1	4	7	0	8	9	0	1	1	6	5.67976	158.4635	4.71421772622061
CHEMBL1929562	COc1cc2c(cc1OCCCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O	13.015328442081	0.0038449584443	13.015328442081	0.0038449584443	0.403562889260821	483.568	454.336	483.215806408	184	0	0.258496500915936	-0.492840624190213	0.492840624190213	0.258496500915936	0.972222222222222	1.83333333333333	2.69444444444444	16.5138849882402	10.0601596477679	2.32482394496733	-2.20199221212837	2.38802638015882	-2.34786189357504	6.24518358007969	0.077391407512112	1.05842590390734	1377.18707168462	24.6476891231961	20.404990889744	20.404990889744	17.6521983431904	12.6910165424033	12.6910165424033	9.55324665924565	9.55324665924565	7.39085092916502	7.39085092916502	5.55229753990185	5.55229753990185	-3.87	318246401.588027	22.5849466215506	9.29825385993807	3.79032504618116	209.862040369233	19.2735453693011	0	11.4990236665678	0	11.814359458703	0	14.5814791007793	0	0	0	24.2654682738464	55.6894335344797	36.3201561659839	36.6967443760025	19.0628002757437	40.176181016535	0	4.89990973085048	4.99240473263567	38.145948943778	31.7061020484661	59.6578395310869	0	11.4990236665678	14.3736356384506	11.3747725493671	11.4990236665678	0	55.7769029158524	0	0	52.8200854661677	53.5233412803286	0	10.7724484289296	0	71.44	0	9.58907436814364	0	17.856200287851	35.9014998033739	60.6721507158528	0	13.1761646097391	46.3462553835443	17.1251388695589	9.4737259076001	11.586269347764	0	34.3285875698249	2.16721053520798	2.99590206721091	1.2324646181791	15.6413012838366	6.494995771047	1.96665312433161	1.58661568259783	0.344827586206897	36	0	7	0	3	3	3	0	3	5	0	7	8	0	1	1	6	5.3784	140.175	4.81107151623915
CHEMBL1929570	COc1cc2c(cc1OCCCCCN1c3cccc4cccc(c34)S1(=O)=O)N=C[C@@H]1CCCN1C2=O	13.1178068085977	-3.52403704497919	13.1178068085977	0.018928056086956	0.394072497656089	519.623	490.391	519.182792028	192	0	0.264536655891995	-0.492840624190213	0.492840624190213	0.264536655891995	1.05405405405405	1.89189189189189	2.72972972972973	32.2334374379025	10.0914308300803	2.34963349771467	-2.20242620860418	2.42014779708489	-2.34786183954703	7.93123679718692	0.077416386782795	1.07686096790362	1512.48161242703	25.5703388540065	20.7214874706717	21.5379840515994	17.9855316765237	12.7333172638218	14.1733805926224	9.62420532608934	11.4549374869553	7.40248623918071	9.25805303361412	5.53563907915131	7.28453613060815	-3.59	419963206.56156	23.7873423687924	9.37217720280816	4.01406001155988	216.096352047207	14.3736356384506	0	11.4990236665678	0	15.9304708827591	0	14.0921579080037	8.41779698432894	0	0	24.2654682738464	55.6894335344797	30.7567046742869	41.5922278515203	22.6860600760009	44.2922924405911	0	4.89990973085048	4.99240473263567	43.0414324192958	31.1114083089118	54.0943880393899	0	11.4990236665678	13.7789418988963	11.3747725493671	11.4990236665678	0	58.2875201708298	10.0232911534076	0	42.4620967903989	58.4188247558463	0	10.7724484289296	0	88.51	10.0232911534076	13.2123341684008	0	11.9490205584995	47.2178049018176	48.6878776012298	4.30521599129623	31.375265815124	35.3799785842322	4.99240473263567	9.4737259076001	39.3014750958208	0	19.8576421096144	1.75075220187464	1.89398409610462	1.04262158088781	14.695513106766	6.05235659834905	1.61745403844725	-1.9617988278646	0.357142857142857	37	0	8	0	3	3	3	0	3	6	0	9	8	0	1	1	6	4.9269	143.0303	5.01322826573376
CHEMBL1812751	COc1cc2c(cc1OCCCCCOc1ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c1)N=C[C@@H]1CCCN1C2=O	13.4000021836596	-0.368690466266027	13.4000021836596	0.017417375164645	0.219116194714049	584.648	551.384	584.243498376	222	0	0.26559806635607	-0.493572845849841	0.493572845849841	0.26559806635607	0.953488372093023	1.74418604651163	2.53488372093023	19.1421505891963	10.1113792058702	2.32139682119818	-2.20120099709735	2.3776496363521	-2.34785986590092	6.03121611458647	0.077416481078434	1.02985428566458	1751.47534852393	29.923710005135	24.2157675179066	24.2157675179066	20.9230552910195	14.5487578910137	14.5487578910137	10.7190455604213	10.7190455604213	7.86533888512907	7.86533888512907	5.63304150340709	5.63304150340709	-4.73	7153217519.29393	28.3924884204816	12.2478211242612	5.81780609820173	248.093480139544	19.1104985922506	17.3911371723297	11.4990236665678	0	11.4664466244035	0	19.1485787485707	9.37439356862203	0	0	0	87.5587818620136	18.8257240539095	54.2065512725965	23.3955410931468	28.7120915156514	0	14.450987899589	4.99240473263567	45.0696861434686	26.868317876216	82.1561845260212	0	22.9359217745353	19.7698557564522	10.0778013223584	17.2485354998517	0	59.4829269138398	0	12.7409580407365	48.2865012883988	64.384245532862	0	16.5903112067646	0	95.25	0	13.9794894158185	0	23.3255082945974	64.1278529000226	38.6488645205426	16.6998337847146	50.4317371517378	17.1808773788474	9.97638325358288	14.2105888614001	32.3625136659196	0	37.3387862610564	0.432365365361552	2.0379509389065	1.80004238366137	14.6026312501901	6.242118264345	3.45031984548931	1.56660535840356	0.333333333333333	43	0	9	0	2	2	3	1	4	8	0	10	10	0	1	1	6	5.79042000000001	162.0805	6.76955107862173
CHEMBL1929566	COc1cc2c(cc1OCCCCCn1c(=C(C#N)C#N)c3cccc4cccc1c43)N=C[C@@H]1CCCN1C2=O	13.0811088110097	-0.010205731276033	13.0811088110097	0.010205731276033	0.287512167260049	531.616	502.384	531.227039788	200	0	0.256236388602006	-0.492840624190213	0.492840624190213	0.256236388602006	1.075	1.9	2.7	16.5138679874628	10.0698167944758	2.32142490802528	-2.20124397056016	2.37828895066708	-2.34786011664394	6.10575507701768	0.077417653247534	1.14908528552813	1767.85104946594	27.6392529547588	22.39116979028	22.39116979028	19.6388915506349	13.6841059926714	13.6841059926714	10.1953076903371	10.1953076903371	7.90073868007797	7.90073868007797	5.99325138026821	5.99325138026821	-4.82	2188862256.37512	25.4577540886816	10.744220190297	4.32029622061532	231.862265191474	18.9407352862419	12.1384426255845	17.0721281966371	0	5.90717972935151	0	9.78694191670749	0	10.523783109477	0	30.331835342308	49.6230664660181	41.6596296063679	36.3584845800753	14.2682630916719	45.0576444746503	10.523783109477	9.46700937864183	4.99240473263567	44.6907053496906	20.261435911703	59.4435145181462	0	23.6374662921524	14.8228523863564	5.68738627468356	11.4990236665678	0	47.8920664283796	6.54475640591258	22.6622257350615	42.4620967903989	53.5233412803286	0	27.2484778910799	0	103.64	0	15.3183202935488	0	17.5221250885687	41.2506262821302	60.3242378815533	0	19.2425316782008	29.3136115157706	39.8970482113964	9.4737259076001	13.7614904215964	0	19.5689244611057	23.139061448381	2.32321056457436	1.09259016785409	19.9118179974511	6.36729176076952	1.92476357330422	1.57751627163028	0.3125	40	0	8	0	2	2	3	1	4	7	0	8	8	0	1	1	6	5.28966000000001	153.8465	4.43782613663535
CHEMBL1929561	COc1cc2c(cc1OCCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O	13.0162103169309	-0.003568057537803	13.0162103169309	0.003568057537803	0.457345873721376	469.541	442.325	469.200156344	178	0	0.258496517180832	-0.492840624190102	0.492840624190102	0.258496517180832	1	1.85714285714286	2.71428571428571	16.513891348999	10.0602096561378	2.32521181628917	-2.20290350895854	2.38864619345656	-2.34786943060829	6.24518228468994	0.077389231672217	1.1106366075726	1360.55975511501	23.9405823420095	19.6978841085574	19.6978841085574	17.1521983431904	12.1910165424033	12.1910165424033	9.19969326865238	9.19969326865238	7.14085092916502	7.14085092916502	5.37552084460522	5.37552084460522	-3.87	195477585.845614	21.6491804757691	8.72577573391151	3.6222268380061	203.497098254836	19.2735453693011	0	11.4990236665678	0	11.814359458703	0	14.5814791007793	0	0	0	24.2654682738464	49.2686119115537	36.3201561659839	36.6967443760025	19.0628002757437	40.176181016535	0	4.89990973085048	4.99240473263567	31.725127320852	31.7061020484661	59.6578395310869	0	11.4990236665678	14.3736356384506	11.3747725493671	11.4990236665678	0	55.7769029158524	0	0	46.3992638432417	53.5233412803286	0	10.7724484289296	0	71.44	0	9.58907436814364	0	17.856200287851	35.9014998033739	54.2513290929268	0	19.2425316782008	52.4126224520059	4.99240473263567	9.4737259076001	11.5799434521979	0	34.3022359419973	2.13665750206468	2.93422933795028	1.16555376953576	15.5436179257507	5.39566069071183	1.86378554558596	1.57831583420557	0.321428571428571	35	0	7	0	3	3	3	0	3	5	0	7	7	0	1	1	6	4.98830000000001	135.558	5.4907974776689
CHEMBL1929569	COc1cc2c(cc1OCCCCN1c3cccc4cccc(c34)S1(=O)=O)N=C[C@@H]1CCCN1C2=O	13.1305864013425	-3.55322986808399	13.1305864013425	0.029917909608809	0.440204945929692	505.596	478.38	505.167141964	186	0	0.26453667226284	-0.492840624190102	0.492840624190102	0.26453667226284	1.08333333333333	1.91666666666667	2.75	32.2334373590841	10.0926167723917	2.3503171301346	-2.20376378588575	2.42037717484931	-2.34786983533011	7.93123588826292	0.077416428264143	1.13104802725628	1495.52511791177	24.8632320728199	20.0143806894851	20.8308772704129	17.4855316765237	12.2333172638218	13.6733805926224	9.27065193549607	11.1013840963621	7.15248623918071	9.00805303361412	5.35886238385467	7.10775943531151	-3.59	257978722.674608	22.8475421621354	8.81303881652525	3.60569531353144	209.731409932811	14.3736356384506	0	11.4990236665678	0	15.9304708827591	0	14.0921579080037	8.41779698432894	0	0	24.2654682738464	49.2686119115537	30.7567046742869	41.5922278515203	22.6860600760009	44.2922924405911	0	4.89990973085048	4.99240473263567	36.6206107963698	31.1114083089118	54.0943880393899	0	11.4990236665678	13.7789418988963	11.3747725493671	11.4990236665678	0	58.2875201708298	10.0232911534076	0	36.0412751674729	58.4188247558463	0	10.7724484289296	0	88.51	10.0232911534076	13.2123341684008	0	11.9490205584995	53.6386265247437	35.8462343553777	4.30521599129623	31.375265815124	35.3799785842322	4.99240473263567	9.4737259076001	39.2804826134385	0	19.8250514736765	1.72019916873135	1.8393761808162	0.977879737093735	14.5824978428237	5.03661149195195	1.49133940046124	-2.0034379089932	0.333333333333333	36	0	8	0	3	3	3	0	3	6	0	9	7	0	1	1	6	4.5368	138.4133	4.82681373158773
CHEMBL1812758	COc1cc2c(cc1OCCCCOc1ccc(-n3c(C)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O	13.0396212594638	-0.091092634289389	13.0396212594638	0.008187415696151	0.262985995027765	552.631	520.375	552.237270124	210	0	0.265458494320828	-0.493596819709378	0.493596819709378	0.265458494320828	0.951219512195122	1.73170731707317	2.53658536585366	16.5146344713124	10.1117571293831	2.32120843129568	-2.20123041265686	2.37723063923297	-2.34786124104792	6.03117330771778	0.077416373773205	1.02772440228295	1678.56357381388	28.3463597359454	23.2080465329005	23.2080465329005	20.0292084409022	13.9490920519862	13.9490920519862	10.2211702250877	10.2211702250877	7.56146513278306	7.56146513278306	5.43579033392583	5.43579033392583	-4.66	3104704931.35871	26.5568810733041	11.4460730987557	5.26955142999307	237.563002622221	19.1104985922506	11.5739163312838	11.4990236665678	0	11.4664466244035	0	19.1485787485707	4.98397852094721	0	0	12.1327341369232	75.0715931706259	18.8257240539095	54.2065512725965	19.005126045472	28.7120915156514	0	14.450987899589	4.99240473263567	38.6488645205426	26.868317876216	82.4053307534369	0	22.9359217745353	19.7698557564522	5.68738627468356	17.2485354998517	0	59.4829269138398	0	6.92373719969062	41.8656796654728	70.4506126013236	0	16.5903112067646	0	95.25	0	9.58907436814364	0	17.5082874535515	52.6909547920552	43.6649410055841	0	29.8759983944537	60.5028169893077	9.97638325358288	14.2105888614001	19.0766356157322	0	37.1167799419085	0.588591411090795	2.50827624290488	2.4478514691419	18.4068665724728	5.3660236113884	3.58123477236761	1.57440702965963	0.3125	41	0	9	0	2	2	3	1	4	8	0	9	9	0	1	1	6	5.26122000000001	157.5055	6.76955107862173
CHEMBL1929565	COc1cc2c(cc1OCCCCn1c(=C(C#N)C#N)c3cccc4cccc1c43)N=C[C@@H]1CCCN1C2=O	13.0912337012846	-0.019031792012526	13.0912337012846	0.019031792012526	0.32450101789353	517.589	490.373	517.211389724	194	0	0.256236388602006	-0.492840624190102	0.492840624190102	0.256236388602006	1.1025641025641	1.92307692307692	2.71794871794872	16.5138709084067	10.0698285537587	2.32144819357249	-2.20131993327094	2.37824857598578	-2.34786201515996	6.10575161981292	0.07741780252634	1.21045421450899	1750.56130547626	26.9321461735723	21.6840630090935	21.6840630090935	19.1388915506349	13.1841059926714	13.1841059926714	9.84175429974385	9.84175429974385	7.65073868007797	7.65073868007797	5.81647468497157	5.81647468497157	-4.82	1345412772.16632	24.5129713960071	10.1508176790631	4.14847439985049	225.497323077077	18.9407352862419	12.1384426255845	17.0721281966371	0	5.90717972935151	0	9.78694191670749	0	10.523783109477	0	30.331835342308	43.2022448430921	41.6596296063679	36.3584845800753	14.2682630916719	45.0576444746503	10.523783109477	9.46700937864183	4.99240473263567	38.2698837267646	20.261435911703	59.4435145181462	0	23.6374662921524	14.8228523863564	5.68738627468356	11.4990236665678	0	47.8920664283796	6.54475640591258	22.6622257350615	36.0412751674729	53.5233412803286	0	27.2484778910799	0	103.64	0	15.3183202935488	0	17.5221250885687	41.2506262821302	53.9034162586273	0	19.2425316782008	47.5127127211555	21.6979470060116	9.4737259076001	13.7446698727041	0	19.5698024053233	23.0731128596395	2.25822257941855	1.04389045400811	19.7917415849357	5.29825688527408	1.81835064041474	1.56861938494868	0.290322580645161	39	0	8	0	2	2	3	1	4	7	0	8	7	0	1	1	6	4.89956000000001	149.2295	4.82915179635669
CHEMBL1929560	COc1cc2c(cc1OCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O	13.0192398244408	-0.012835525464112	13.0192398244408	0.012835525464112	0.509616343225023	455.514	430.314	455.18450628	172	0	0.258498551408997	-0.492840624129723	0.492840624129723	0.258498551408997	1.02941176470588	1.88235294117647	2.73529411764706	16.5139423010608	10.060263840744	2.32605406049155	-2.20471208126045	2.38965356730863	-2.34790240268628	6.24519953906721	0.077393804725697	1.17126990317204	1343.94977311061	23.233475560823	18.9907773273709	18.9907773273709	16.6521983431904	11.6910165424033	11.6910165424033	8.84613987805911	8.84613987805911	6.89085092916502	6.89085092916502	5.22620509555105	5.22620509555105	-3.87	120125974.8305	20.7168538061508	8.16582967658778	3.22462364516266	197.132156140439	19.2735453693011	0	11.4990236665678	0	11.814359458703	0	14.5814791007793	0	0	0	24.2654682738464	42.8477902886277	36.3201561659839	36.6967443760025	19.0628002757437	40.176181016535	0	4.89990973085048	4.99240473263567	25.304305697926	31.7061020484661	59.6578395310869	0	11.4990236665678	14.3736356384506	11.3747725493671	11.4990236665678	0	55.7769029158524	0	0	39.9784422203157	53.5233412803286	0	10.7724484289296	0	71.44	0	9.58907436814364	0	17.856200287851	42.3223214262999	41.4096858470747	0	19.2425316782008	52.4126224520059	4.99240473263567	9.4737259076001	11.5758414875235	0	34.2676677958737	2.09607182637528	2.85093077705344	1.07380690403369	15.417437618459	4.44877856152448	1.70154266102078	1.56792236813611	0.296296296296296	34	0	7	0	3	3	3	0	3	5	0	7	6	0	1	1	6	4.59820000000001	130.941	5.11520463605102
CHEMBL1084178	COc1cc2c(cc1OCCCN1CCN(C(=O)c3ccccc3NCc3ccncc3)CC1)N=C[C@@H]1CCCN1C2=O	13.4084542047461	0.002016684394653	13.4084542047461	0.002016684394653	0.357021401790502	582.705	544.401	582.295453696	224	0	0.256236388602006	-0.492840624146541	0.492840624146541	0.256236388602006	1.02325581395349	1.83720930232558	2.65116279069767	16.5139569650233	10.106763982584	2.32324129049311	-2.34694113525194	2.37721739675908	-2.4863170772368	6.03251936152214	0.063079646083396	0.984728413845753	1471.46962105807	29.5974365915019	24.5754389626828	24.5754389626828	21.1016880859736	15.0391587027349	15.0391587027349	11.0969657266951	11.0969657266951	8.38370624154993	8.38370624154993	5.95717003773448	5.95717003773448	-4.44	9740701498.50081	28.6689937693995	13.247707645404	6.48795062903783	251.861640221509	24.5903339733074	0	11.4990236665678	0	11.814359458703	0	24.465367352577	0	0	0	12.1327341369232	55.1577517027831	76.1753359072947	36.572809593016	19.0628002757437	29.4037325876054	0	19.6837077134986	4.99240473263567	31.8490621038386	58.3020065452722	77.61497816601	0	11.4990236665678	14.7905145116064	11.3747725493671	11.4990236665678	0	96.7397265221508	6.54475640591258	0	45.5418937120127	65.9170284235547	0	0	0	99.6	0	9.58907436814364	0	17.856200287851	54.554464106896	56.6923282588089	0	25.5698517529653	58.4789895204675	20.1930815884397	9.4737259076001	11.6883595355229	0	41.3816117253817	3.41049789574303	3.83414806794563	1.19663591103752	15.2714947769406	8.19958832664675	5.75979651652011	1.59120057759503	0.393939393939394	43	1	10	0	3	3	2	1	3	8	1	10	10	0	2	2	6	4.2497	165.6657	5.74472749489669
CHEMBL1929568	COc1cc2c(cc1OCCCN1c3cccc4cccc(c34)S1(=O)=O)N=C[C@@H]1CCCN1C2=O	13.1492430042495	-3.59436624491989	13.1492430042495	0.028934482816191	0.483658515647513	491.569	466.369	491.1514919	180	0	0.264538711206005	-0.492840624129684	0.492840624129684	0.264538711206005	1.11428571428571	1.94285714285714	2.77142857142857	32.2334372804714	10.0937780892585	2.35191661909061	-2.20617446396181	2.42068753019779	-2.34790284587702	7.93123561358216	0.077417028246745	1.19409756194767	1478.58070833919	24.1561252916334	19.3072739082986	20.1237704892263	16.9855316765237	11.7333172638218	13.1733805926224	8.9170985449028	10.7478307057688	6.90248623918071	8.75805303361412	5.20954663480051	6.95844368625735	-3.59	158496011.355429	21.9108597421973	8.26597846898079	3.44485611556784	203.366467818414	14.3736356384506	0	11.4990236665678	0	15.9304708827591	0	14.0921579080037	8.41779698432894	0	0	24.2654682738464	36.4269686657016	37.1775262972129	41.5922278515203	22.6860600760009	44.2922924405911	0	4.89990973085048	4.99240473263567	30.1997891734438	31.1114083089118	54.0943880393899	0	11.4990236665678	13.7789418988963	11.3747725493671	11.4990236665678	0	58.2875201708298	10.0232911534076	0	29.6204535445468	58.4188247558463	0	10.7724484289296	0	88.51	10.0232911534076	13.2123341684008	0	25.100658928925	39.7535528060757	30.1588480806942	11.4150135325738	24.2654682738464	35.3799785842322	4.99240473263567	9.4737259076001	39.2547860821943	0	19.785398848495	1.67961349304195	1.76613581457685	0.890437012041606	14.4362816606645	4.20288841791018	1.29472486190902	-2.06026619083337	0.307692307692308	35	0	8	0	3	3	3	0	3	6	0	9	6	0	1	1	6	4.1467	133.7963	5.00877392430751
CHEMBL1812757	COc1cc2c(cc1OCCCOc1ccc(-n3c(C)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O	13.0414890632847	-0.099475324268433	13.0414890632847	0.017423059180266	0.297185005539537	538.604	508.364	538.22162006	204	0	0.265458494320828	-0.493463021035327	0.493463021035327	0.265458494320828	0.975	1.775	2.6	16.5171478983461	10.1120932955941	2.32120358691127	-2.20128394331652	2.37689665777874	-2.34786666399437	6.03116758643423	0.077418025261895	1.07206075851001	1661.39269806825	27.6392529547588	22.5009397517139	22.5009397517139	19.5292084409021	13.4490920519862	13.4490920519862	9.86761683449442	9.86761683449442	7.31146513278306	7.31146513278306	5.29059175379278	5.29059175379278	-4.66	1907857512.08122	25.6091603275972	10.8401776081101	4.78784794705022	231.198060507824	19.1104985922506	11.5739163312838	11.4990236665678	0	11.4664466244035	0	19.1485787485707	4.98397852094721	0	0	12.1327341369232	62.2299499247739	25.2465456768355	54.2065512725965	19.005126045472	28.7120915156514	0	14.450987899589	4.99240473263567	32.2280428976166	26.868317876216	82.4053307534369	0	22.9359217745353	19.7698557564522	5.68738627468356	17.2485354998517	0	59.4829269138398	0	6.92373719969062	35.4448580425468	70.4506126013236	0	16.5903112067646	0	95.25	0	9.58907436814364	0	17.5082874535515	64.8612882482651	25.0737859264482	0	29.8759983944537	60.5028169893077	9.97638325358288	14.2105888614001	19.014604201968	0	37.0975757752316	0.581738998363672	2.45406281704956	2.34828565383519	18.2758135287814	4.41933922510636	3.41172475726364	1.56352170906731	0.290322580645161	40	0	9	0	2	2	3	1	4	8	0	9	8	0	1	1	6	4.87112	152.8885	6.88605664769316
CHEMBL1929564	COc1cc2c(cc1OCCCn1c(=C(C#N)C#N)c3cccc4cccc1c43)N=C[C@@H]1CCCN1C2=O	13.1056052660809	-0.029878108440761	13.1056052660809	0.029878108440761	0.360291557802136	503.562	478.362	503.19573966	188	0	0.256236388602006	-0.492840624129723	0.492840624129723	0.256236388602006	1.13157894736842	1.94736842105263	2.73684210526316	16.5139035541574	10.0698398481646	2.32153837291254	-2.20148197188317	2.37820361754276	-2.34787034056695	6.10576099886773	0.077417982864714	1.28211675655715	1733.28403718982	26.2250393923857	20.9769562279069	20.9769562279069	18.6388915506349	12.6841059926714	12.6841059926714	9.48820090915058	9.48820090915058	7.40073868007797	7.40073868007797	5.6671589359174	5.6671589359174	-4.82	827624210.47504	23.5709243002941	9.56863435863576	3.73663650543362	219.13238096268	18.9407352862419	12.1384426255845	17.0721281966371	0	5.90717972935151	0	9.78694191670749	0	10.523783109477	0	30.331835342308	36.781423220166	41.6596296063679	36.3584845800753	14.2682630916719	45.0576444746503	10.523783109477	9.46700937864183	4.99240473263567	31.8490621038386	20.261435911703	59.4435145181462	0	23.6374662921524	14.8228523863564	5.68738627468356	11.4990236665678	0	47.8920664283796	6.54475640591258	22.6622257350615	29.6204535445468	53.5233412803286	0	27.2484778910799	0	103.64	0	15.3183202935488	0	17.5221250885687	47.6714479050562	41.0617730127752	0	19.2425316782008	52.0798123689468	17.1308473582202	9.4737259076001	13.7242893797636	0	19.5738593225842	22.9854853746643	2.17134064496331	0.980027346637403	19.6380967547318	4.38110150131406	1.6547485614365	1.55771778057139	0.266666666666667	38	0	8	0	2	2	3	1	4	7	0	8	6	0	1	1	6	4.50946	144.6125	4.74593554708566
CHEMBL4552837	COc1cc2c(ccc3c4c(=O)oc5cc(O)c(OC)cc5c4n(C)c23)cc1O	12.8415082252037	-0.492814652095406	12.8415082252037	0.044712430426716	0.441590314124232	391.379	374.243	391.105587264	146	0	0.345909448738609	-0.504239705046431	0.504239705046431	0.345909448738609	0.862068965517241	1.51724137931034	2.20689655172414	16.4775923043013	10.0492475957543	2.20286918362085	-2.08601041868929	2.40409795766255	-2.00050299506419	6.21707658139946	0.373349427509526	2.06497467193964	1526.28197134105	20.4468647993337	15.9387355634931	15.9387355634931	13.9390907056257	8.89884277286872	8.89884277286872	6.89928237151422	6.89928237151422	5.41074980642954	5.41074980642954	4.11338569426181	4.11338569426181	-3.87	5470842.64182006	17.2435294521793	5.81184077979255	2.20967805665706	163.453916384696	28.6710312821262	5.58302014164224	22.9980473331356	0	0	5.62558631907799	0	4.79453718407182	0	0	12.1327341369232	23.5853254198496	29.2727116945332	30.6392207322524	24.1039316343349	43.5475426491987	0	4.56709964779136	7.04767198267719	0	14.2195950825551	46.8183259139195	0	22.9980473331356	15.0993122266781	0	22.9980473331356	0	28.9997495200278	7.04767198267719	0	0	45.6098905318948	0	43.5475426491987	0	94.06	5.62558631907799	15.0075919737532	0	22.831555641494	22.0386609798298	21.6753733610106	20.2859621510167	18.1991012053848	23.7475057673918	0	13.8908768446534	17.9255879729838	0	12.8415082252037	23.6511924804772	1.25530604371378	0.572509099663231	10.1050796028033	0	0	4.8154832418217	0.136363636363636	29	2	7	0	0	0	3	2	5	7	2	7	2	0	0	0	5	4.0195	110.4066	6.87998574792193
CHEMBL4161980	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cc(OC)c(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N3	14.1297465307927	-0.521900378978753	14.1297465307927	0.061521996271726	0.218402104146079	599.68	562.384	599.251917144	230	0	0.200252189898606	-0.501699476828619	0.501699476828619	0.200252189898606	0.659090909090909	1.11363636363636	1.61363636363636	16.5145349317305	9.67385875021178	2.42438019902742	-2.40348109974484	2.56073816882897	-2.3364883774745	6.18777426102321	-0.117874895066386	1.82294611796847	1847.91562924204	31.4989065632115	26.2606170754475	26.2606170754475	21.0859103968901	14.346306138452	14.346306138452	11.9594418818235	11.9594418818235	8.77511487064417	8.77511487064417	6.83775704075806	6.83775704075806	-4.79	6201872470.26557	29.2893603926398	10.7324390717809	4.40760511564756	255.811582178627	38.8444937216473	0	40.2803159460684	5.74951183328391	0	0	4.79453718407182	0	0	0	13.8474743993812	75.5195901298808	28.9950957266773	48.3461715223488	38.3222423017128	33.0155280789077	0	0	5.41499046939678	32.6070236913947	47.9755738516715	58.7952492372888	0	40.2465828329873	33.7379663268066	5.68738627468356	40.2465828329873	0	53.5485575888708	4.79453718407182	5.41499046939678	43.7339266747887	47.6683462538948	0	21.5448968578592	0	104.71	5.91790604616139	9.90106457891253	0	28.4467709156134	41.4127951090569	44.0562254289926	14.2195950825551	40.5719243020334	24.2654682738464	19.1642630033876	28.4211777228003	34.0980553390854	0	14.1297465307927	18.0830627199086	3.78383575564447	2.22237132831759	11.3915232775081	1.07787702251853	4.21632307754241	9.41387161534882	0.342857142857143	44	2	9	1	1	2	4	0	4	9	2	9	7	0	0	0	6	6.95080000000001	169.3865	5.16494389827988
CHEMBL4170068	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N3	13.6252974672167	-0.223740892962123	13.6252974672167	0.206825179273322	0.254149890757939	537.656	502.376	537.25152322	206	0	0.161080819275264	-0.492846372586078	0.492846372586078	0.161080819275264	0.725	1.25	1.8	16.5123432608711	9.72662042039899	2.3748858414963	-2.35928603340689	2.53404752828773	-2.26978726900837	6.18678225287675	-0.115831962388406	1.77190846550306	1683.45867433331	28.1286630752084	23.9360644877752	23.9360644877752	19.392110408259	13.8008900277646	13.8008900277646	10.8425637614654	10.8425637614654	8.41228880416562	8.41228880416562	6.3779079280706	6.3779079280706	-4.19	1372667736.92481	26.0542861147766	10.0864137228495	3.96493389707592	234.42531585302	24.2642404192065	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	38.1129426732277	75.8740446843452	28.9950957266773	34.1265764397937	23.741988999272	33.0155280789077	0	0	0	44.9457513604821	33.7559787691165	76.491434865909	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	0	34.2224351114751	4.79453718407182	0	61.6361058355731	59.801080390818	0	21.5448968578592	0	66.02	0	4.79453718407182	0	11.7011509925263	35.336775002223	62.4709732049139	5.563451491697	28.4391901651101	24.2654682738464	43.429731277234	18.9474518152002	22.9395591862761	0	13.6252974672167	7.7332044811216	6.29915267453504	2.98117407012498	16.8723679341775	2.23277305344901	4.391070652275	6.59206714749075	0.323529411764706	40	1	6	1	1	2	4	0	4	6	1	6	6	0	0	0	6	7.71530000000001	159.5427	5.24641694110709
CHEMBL4075177	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc(C(C)C)cc1)C1=C(COC1=O)N3	13.1830752449944	-0.342074226295457	13.1830752449944	0.201327424679697	0.226908143414012	525.601	494.353	525.215137712	200	0	0.336785426502885	-0.492846372585934	0.492846372585934	0.336785426502885	0.769230769230769	1.28205128205128	1.82051282051282	16.5396052897946	9.76776090585309	2.40277216514234	-2.30694507095958	2.52977045334991	-2.20463786214365	6.18515147486505	-0.135689438671929	1.76453407334109	1668.95162748758	27.4215562940218	22.930099215866	22.930099215866	18.892110408259	12.9401359169981	12.9401359169981	10.1419666488222	10.1419666488222	7.84878022179265	7.84878022179265	5.8614198819972	5.8614198819972	-4.39	980366209.015319	24.9189041405407	9.41602694230804	3.75183231041634	226.808976853734	29.0011033730066	6.60688196451292	22.9980473331356	0	0	5.96930528795185	0	4.79453718407182	0	0	38.1129426732277	63.0324014384932	11.3041302606262	45.3967202829188	28.4788519530721	33.2015884204946	0	0	0	25.683286491704	40.3628607336294	76.491434865909	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	0	41.0153774175749	9.53140013787187	0	42.373640966795	59.801080390818	0	21.5448968578592	0	75.25	0	4.79453718407182	0	18.4940932986262	34.4890579093663	44.0562254289926	5.563451491697	28.4391901651101	24.2654682738464	43.429731277234	23.6843147690002	28.3439735835905	0	13.1830752449944	7.36344966252749	5.54667839469965	2.21006810304679	16.4714876746663	0	4.54413361414478	6.50380038899672	0.28125	39	1	7	0	2	2	4	0	4	7	1	7	6	0	0	0	6	6.51910000000001	151.6437	4.66958622665081
CHEMBL4166480	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N3	13.911951273801	-4.48403140179413	13.911951273801	0.032099074841905	0.235926051410556	591.626	559.37	591.223257784	224	0	0.415909845793297	-0.492846372586078	0.492846372586078	0.415909845793297	0.744186046511628	1.23255813953488	1.74418604651163	19.4131966127288	9.67412647721721	2.42310023813212	-2.40289748471439	2.5506101945357	-2.33643060564295	6.18740359979915	-0.137194146881277	1.77033949887906	1823.12799676871	30.8442060248322	24.7855008564267	24.7855008564267	20.3998584523278	13.8815678454909	13.8815678454909	11.8051776557634	11.8051776557634	8.5109906943607	8.5109906943607	6.62188181562822	6.62188181562822	-4.4	3161486786.17928	28.7071458631428	10.1050999526519	4.61636803273607	246.921922061799	24.2642404192065	0	28.7812922795006	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	25.9802085363045	75.5195901298808	28.9950957266773	39.6900279314907	36.9132341422965	33.0155280789077	0	0	5.41499046939678	38.7833222088381	33.7559787691165	76.491434865909	0	22.9980473331356	24.2642404192065	18.858631417708	22.9980473331356	0	34.2224351114751	10.9708357015153	5.41499046939678	49.2973781664856	59.801080390818	0	21.5448968578592	0	66.02	17.6576560553019	17.9657823270963	0	11.1982354157617	46.9762466007539	50.6255080742188	12.1327341369232	28.4391901651101	38.1129426732277	5.31678860400633	18.9474518152002	63.357825275338	0	13.911951273801	6.85291759869186	2.41071696375445	1.3895102170105	12.646184178893	-3.55638995498736	4.08837456888683	6.23224321194504	0.323529411764706	43	1	6	1	1	2	4	0	4	6	1	9	5	0	0	0	6	8.24680000000001	159.6197	4.50307035192679
CHEMBL4161588	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc(C)cc1)C1=C(CCCC1=O)N3	13.5170670145418	-0.2150485271269	13.5170670145418	0.204638965281552	0.295312728650289	509.602	478.354	509.220223092	194	0	0.161080819275223	-0.492846372586078	0.492846372586078	0.161080819275223	0.710526315789474	1.23684210526316	1.81578947368421	16.512335464933	9.72779153585995	2.37395833536576	-2.35867551056483	2.53311916427825	-2.2695263859732	6.18673892534595	-0.115831422542893	1.80535261995801	1634.54319496445	26.5513128060188	22.3587142185856	22.3587142185856	18.481426805736	12.8575143547905	12.8575143547905	9.93188015894249	9.93188015894249	7.88650538110241	7.88650538110241	6.06344937041258	6.06344937041258	-4.19	562274087.062075	24.1640845168233	9.28081175324156	3.58234238044191	221.695431624227	24.2642404192065	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	29.8289197655434	71.3164243461775	28.9950957266773	34.1265764397937	23.741988999272	33.0155280789077	0	0	0	32.10410811463	33.7559787691165	76.491434865909	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	0	34.2224351114751	4.79453718407182	6.92373719969062	41.8707253900304	59.801080390818	0	21.5448968578592	0	66.02	0	4.79453718407182	0	11.7011509925263	29.4188689560616	62.4709732049139	5.563451491697	28.4391901651101	24.2654682738464	36.5059940775434	18.9474518152002	22.8492030976058	0	13.5170670145418	7.70850321764508	6.18766195479035	2.56334425475118	16.6138130248146	2.23790994424247	2.07968421397631	6.57614661096582	0.28125	38	1	6	1	1	2	4	0	4	6	1	6	5	0	0	0	6	6.90032000000001	150.1907	5.1444808443322
CHEMBL4229243	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc(F)cc1)CC(=O)N3	13.6891847864712	-0.323295412724559	13.6891847864712	0.113206884605694	0.389781774442364	461.489	437.297	461.163851088	174	0	0.224852661412622	-0.492846374232399	0.492846374232399	0.224852661412622	0.735294117647059	1.20588235294118	1.73529411764706	19.1421476238722	9.79600075456655	2.3147501280442	-2.29752869962027	2.50017153599744	-2.23904468500546	6.19832582746981	-0.116183647607928	1.95301642609574	1431.67380127597	23.9823987052664	19.3224651292217	19.3224651292217	16.481426805736	10.8125163565709	10.8125163565709	8.15066316530848	8.15066316530848	6.44121614120323	6.44121614120323	4.86719306935608	4.86719306935608	-4	61447379.6835146	21.8252595155709	8.40828402366864	3.35502958579882	195.731690640884	24.2642404192065	5.8172208410459	22.9980473331356	5.90717972935151	0	0	4.79453718407182	4.39041504767482	0	0	12.1327341369232	63.683778037558	17.7249518835522	34.1265764397937	28.1324040469468	33.1394628618942	0	0	0	12.3387276690874	33.7559787691165	65.4750603721328	0	22.9980473331356	24.2642404192065	10.0778013223584	22.9980473331356	0	34.3463698944616	4.79453718407182	5.8172208410459	23.4656306524814	48.5309365476929	0	21.5448968578592	0	66.02	0	9.18495223174664	0	24.0631282394848	28.6854336078192	32.6717998412532	12.1327341369232	40.5719243020334	24.2654682738464	5.31678860400633	18.9474518152002	35.991340425925	0	12.871538652128	6.57702976715378	2.48290800579491	1.57449698377184	13.9274598237928	0.236977513227513	0	6.33824882820613	0.222222222222222	34	1	6	0	1	1	4	0	4	5	1	7	5	0	0	0	5	5.6406	129.1517	4.70136521687557
CHEMBL4226217	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc(O)c(O)c1)CC(=O)N3	12.9186577312412	-0.385789267867641	12.9186577312412	0.161132999496094	0.278057414701098	475.497	450.297	475.16310214	180	0	0.224852680950402	-0.504259889114943	0.504259889114943	0.224852680950402	0.714285714285714	1.22857142857143	1.77142857142857	16.5124644119674	9.79486148222183	2.31880952334018	-2.29844522008658	2.50542551695315	-2.23883550587703	6.19848752528026	-0.116186424092303	1.95406115302679	1495.15893520944	24.8526421932695	19.7615775780228	19.7615775780228	16.892110408259	10.9874143822329	10.9874143822329	8.34726366446184	8.34726366446184	6.5706813542828	6.5706813542828	4.92931388851931	4.92931388851931	-4.33	89868679.13245	22.4616256693274	8.46661363467594	3.49069376852829	201.15462274235	34.4772952088879	0	34.4970709997034	5.90717972935151	0	0	4.79453718407182	0	0	0	6.06636706846161	63.683778037558	17.7249518835522	34.1265764397937	33.9550437889534	33.1394628618942	0	0	0	12.3387276690874	33.7559787691165	53.5914724626253	0	34.4970709997034	24.2642404192065	5.68738627468356	34.4970709997034	0	44.5594246841431	4.79453718407182	0	23.4656306524814	42.4645694792313	0	21.5448968578592	0	106.48	0	15.0075919737532	0	29.7449310650067	34.2488850995162	27.1083483495562	12.1327341369232	34.5055572335717	24.2654682738464	5.31678860400633	18.9474518152002	22.2881499511581	0	12.9186577312412	26.4438172414286	2.21496488410179	1.1812399984198	12.1688235052719	0.166127173091459	0	6.28488618195387	0.222222222222222	35	3	8	0	1	1	4	0	4	7	3	8	5	0	0	0	5	4.91270000000001	132.5233	4.7035542057936
CHEMBL4225164	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc2c(c1)OCCO2)CC(=O)N3	13.1114856633399	-0.224375813597044	13.1114856633399	0.066388311497438	0.372961030701871	501.535	474.319	501.178752204	190	0	0.224852680954267	-0.492846374232399	0.492846374232399	0.224852680954267	0.702702702702703	1.24324324324324	1.86486486486487	16.5634065018805	9.79459565951416	2.32310248911662	-2.30412207176873	2.50788304636532	-2.24266246346493	6.19854567304181	-0.116185934098116	1.71299079916057	1562.21428235874	25.6810693180157	21.0978605303237	21.0978605303237	18.0539064508075	12.0257993463865	12.0257993463865	9.00220780765083	9.00220780765083	7.13744304395905	7.13744304395905	5.44879799851672	5.44879799851672	-4.33	380293214.633796	23.0915997292233	8.95727097175685	3.62728051451901	213.517298772236	33.7379663268066	13.2137639290258	34.4970709997034	5.90717972935151	0	0	4.79453718407182	0	0	0	6.06636706846161	63.683778037558	17.7249518835522	34.1265764397937	33.2157149068721	33.1394628618942	0	0	0	12.3387276690874	46.9697426981423	53.5914724626253	0	34.4970709997034	33.7379663268066	5.68738627468356	34.4970709997034	0	47.5601338234875	4.79453718407182	0	23.4656306524814	42.4645694792313	0	21.5448968578592	0	84.48	0	4.79453718407182	0	18.2459073984389	47.7108349287293	38.3591861159367	0	28.4391901651101	42.4645694792313	5.31678860400633	28.4211777228003	34.1304138627749	0	13.1114856633399	6.79841940782282	2.70372624821534	3.49629015991907	13.693875955277	0.286592025699168	1.00887562572683	6.43698771789157	0.275862068965517	37	1	8	0	2	2	4	0	4	7	1	8	5	0	0	0	6	5.27270000000001	140.1837	4.73518217699046
CHEMBL4169907	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc2c(c1)OCO2)C1=C(CC(C)(C)CC1=O)N3	14.0435649516796	-0.354215193793567	14.0435649516796	0.141761036332195	0.259335559289057	567.638	534.374	567.225702396	216	0	0.230800364028488	-0.492846372586078	0.492846372586078	0.230800364028488	0.738095238095238	1.30952380952381	1.95238095238095	16.6969253985853	9.67424752507338	2.42268859692654	-2.40260074102728	2.5555538401536	-2.33614365090266	6.18759098379784	-0.117873802385506	1.63906274368052	1837.99387509759	29.3357698563949	24.5978605303237	24.5978605303237	20.261013231994	13.9668863622972	13.9668863622972	11.7981088244382	11.7981088244382	8.66960590439811	8.66960590439811	6.85001840791033	6.85001840791033	-4.59	4546584207.4057	26.3177946778654	9.47607400249922	3.84601594544123	243.646575158505	33.7379663268066	0	40.2803159460684	6.79294230609983	0	0	4.79453718407182	0	0	0	19.9138414678429	75.5195901298808	28.9950957266773	34.1265764397937	33.2157149068721	33.0155280789077	0	0	5.41499046939678	32.6070236913947	40.5489210752163	64.8616163057504	0	34.4970709997034	33.7379663268066	5.68738627468356	34.4970709997034	0	41.0153774175749	4.79453718407182	5.41499046939678	43.7339266747887	53.7347133223564	0	21.5448968578592	0	84.48	0	4.79453718407182	0	23.9090837680229	40.9178926226294	56.0501515819878	0	28.4391901651101	42.4645694792313	19.1642630033876	28.4211777228003	34.4023885351862	0	14.0435649516796	7.57116282701352	4.42650251679337	3.61846895065777	13.981907434455	1.21319133342808	4.46312727926378	6.52968617152274	0.323529411764706	42	1	8	1	2	3	4	0	4	8	1	8	5	0	0	0	7	6.95670000000001	160.7407	5.11350927482752
CHEMBL4228934	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc2c(c1)OCO2)CC(=O)N3	13.0564856633399	-0.220974453052826	13.0564856633399	0.068445924666162	0.38600997068423	487.508	462.308	487.16310214	184	0	0.230800361600498	-0.492846374232399	0.492846374232399	0.230800361600498	0.722222222222222	1.27777777777778	1.91666666666667	16.6969134493784	9.79485611734048	2.32416824460807	-2.29828653683772	2.50866626754404	-2.23900256888079	6.19853565301774	-0.116185993136208	1.73238846039447	1545.23738018255	24.9739625368291	20.3907537491371	20.3907537491371	17.5539064508075	11.5257993463865	11.5257993463865	8.71181064738472	8.71181064738472	6.96783669559155	6.96783669559155	5.30198119176196	5.30198119176196	-4.33	280246974.361409	22.1540838650486	8.40702702195234	3.24664900099896	207.152356657839	33.7379663268066	0	34.4970709997034	12.7001220354513	0	0	4.79453718407182	0	0	0	6.06636706846161	63.683778037558	17.7249518835522	34.1265764397937	33.2157149068721	33.1394628618942	0	0	0	12.3387276690874	40.5489210752163	53.5914724626253	0	34.4970709997034	33.7379663268066	5.68738627468356	34.4970709997034	0	41.1393122005615	4.79453718407182	0	23.4656306524814	42.4645694792313	0	21.5448968578592	0	84.48	0	4.79453718407182	0	25.0388497045387	34.4970709997034	38.3591861159367	0	28.4391901651101	42.4645694792313	5.31678860400633	28.4211777228003	33.6382078087557	0	13.0564856633399	6.78165105085244	2.69443483875032	3.47212215538421	13.623250381356	0.286592025699168	0.187217867557562	6.42670487497137	0.25	36	1	8	0	2	2	4	0	4	7	1	8	5	0	0	0	6	5.2302	135.3167	4.91685585685695
CHEMBL4097471	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc2ccccc2c1)C1=C(COC1=O)N3	13.2715009084697	-0.371339154488956	13.2715009084697	0.190914353587062	0.202859614249184	533.58	506.364	533.183837584	200	0	0.336785429570961	-0.492846372585934	0.492846372585934	0.336785429570961	0.7	1.275	1.925	16.5396076455621	9.76721690829188	2.40343252097495	-2.30691104044454	2.53123200792353	-2.20421263460256	6.18601471157038	-0.135689340604768	1.64852107655441	1907.38764927096	27.5428766375815	22.5847997542452	22.5847997542452	19.5539064508075	12.9907771798803	12.9907771798803	9.9271874597231	9.9271874597231	8.01916840502086	8.01916840502086	6.17541564803313	6.17541564803313	-4.91	2471963880.99761	24.1526666937536	9.08740727275853	3.40137740844909	230.39581504228	29.0011033730066	6.60688196451292	22.9980473331356	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4645694792313	62.3234923295644	11.3041302606262	45.3967202829188	28.4788519530721	43.9740368494242	0	0	0	5.91790604616139	40.3628607336294	89.1270845795968	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	0	41.0153774175749	9.53140013787187	0	17.0448090295554	78.0001815962028	0	32.3173452867888	0	75.25	0	4.79453718407182	0	18.4940932986262	28.5711518632049	54.8286738579222	0	28.4391901651101	36.3982024107697	35.6486239463144	23.6843147690002	28.4208195252637	0	13.2715009084697	9.57667254313445	4.25315749139162	1.75315944172768	22.5347380939326	0	0.190914353587062	6.49903764249321	0.181818181818182	40	1	7	0	2	2	5	0	5	7	1	7	5	0	0	0	7	6.54890000000001	155.0607	4.62893213772826
CHEMBL4104239	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc(Br)c1)C1=C(COC1=O)N3	13.0811170350129	-0.364030008608382	13.0811170350129	0.191332949266075	0.230839928491088	562.416	538.224	561.078699588	188	0	0.336785432082858	-0.492846372585934	0.492846372585934	0.336785432082858	0.810810810810811	1.37837837837838	1.97297297297297	79.918731393754	9.77116246304434	2.40296179271871	-2.30607610265954	2.53037400766038	-2.20417407380075	9.10300872687576	-0.135688985376905	1.81352000407021	1643.57560006194	25.8442060248322	20.7307134196856	22.3167099588003	17.981426805736	11.6857424805286	12.478740750086	8.8756049910396	9.79128051983128	7.09432030525837	7.58757194397541	5.47420970647153	5.8911550511226	-3.91	395600964.068276	23.4862811820204	8.88348106976227	3.50164962501875	221.581698116186	29.0011033730066	6.60688196451292	22.9980473331356	0	0	5.96930528795185	0	4.79453718407182	0	0	28.0626780348726	63.683778037558	15.7768497764586	45.3967202829188	28.4788519530721	49.1315323184439	0	0	0	5.91790604616139	40.3628607336294	75.4007028900444	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	15.9299438979493	41.0153774175749	9.53140013787187	0	17.0448090295554	64.2737999066504	0	21.5448968578592	0	75.25	0	4.79453718407182	0	18.4940932986262	28.5711518632049	48.528944944825	0	28.4391901651101	48.5309365476929	21.2467325019557	23.6843147690002	29.1208811990195	3.60759115647257	13.0811170350129	7.2844367415176	4.18366354875284	1.7405697339644	15.9051130475849	0	0.191332949266075	6.46862792174258	0.206896551724138	37	1	7	0	2	2	4	0	4	7	1	8	5	0	0	0	6	6.15820000000001	145.2547	4.95467702121334
CHEMBL4177282	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N3	13.8914392901245	-4.53621000011757	13.8914392901245	0.076067761853747	0.252269324797114	563.572	535.348	563.191957656	212	0	0.415920049529546	-0.492846372586078	0.492846372586078	0.415920049529546	0.75609756097561	1.31707317073171	1.90243902439024	19.413195370344	9.72629687099302	2.38965469013888	-2.35988345569399	2.5369609270612	-2.27178842313307	6.18683291462519	-0.137199102282275	1.79713419442339	1758.8393050457	29.0513128060188	22.9926076376133	22.9926076376133	19.6927516711412	13.1744610643044	13.1744610643044	10.1444184170843	10.1444184170843	8.0231092885735	8.0231092885735	6.199102708194	6.199102708194	-4.4	1764375779.98626	26.8036797337278	9.90363251041047	4.21918839021769	234.192037833006	24.2642404192065	0	28.7812922795006	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	18.1991012053848	70.4590542149485	28.9950957266773	39.6900279314907	36.9132341422965	33.0155280789077	0	0	0	31.3566694323829	33.7559787691165	76.491434865909	0	22.9980473331356	24.2642404192065	18.858631417708	22.9980473331356	0	34.2224351114751	10.9708357015153	0	41.8707253900304	59.801080390818	0	21.5448968578592	0	66.02	17.6576560553019	17.9657823270963	0	5.78324494636494	64.6479059900605	39.3746703078382	13.1761646097391	27.3957596922942	24.2654682738464	5.31678860400633	18.9474518152002	64.1801573026115	0	13.5097397201981	6.61392031735534	2.24450856981656	1.15175388053906	12.6563626376413	-2.94225505608506	0	6.16914596125663	0.28125	41	1	6	1	1	2	4	0	4	6	1	9	5	0	0	0	6	7.61070000000001	150.4557	4.92811799269388
CHEMBL4101843	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc(C(F)(F)F)c1)C1=C(COC1=O)N3	13.8017479320998	-4.56437358036448	13.8017479320998	0.025970291474666	0.226846392274965	551.517	527.325	551.155572148	206	0	0.415920049603522	-0.492846372585934	0.492846372585934	0.415920049603522	0.8	1.35	1.925	19.4131959337989	9.7676190375391	2.41338634855782	-2.30790453085451	2.53275284943743	-2.20914354159784	6.1851998852248	-0.137382421521727	1.78910537665966	1744.04770418051	28.3442060248322	21.986642365704	21.986642365704	19.1927516711412	12.3137069535378	12.3137069535378	9.44382130444105	9.44382130444105	7.45960070620053	7.45960070620053	5.6826146621206	5.6826146621206	-4.6	1260118685.57003	25.6659543182041	9.25293777246248	3.77296189803894	226.57569883372	29.0011033730066	6.60688196451292	22.9980473331356	0	0	12.1456038053953	0	4.79453718407182	13.1712451430245	0	18.1991012053848	57.6174109690964	11.3041302606262	50.9601717746158	41.6500970960965	33.2015884204946	0	0	0	12.0942045636049	40.3628607336294	76.491434865909	0	22.9980473331356	24.2642404192065	18.858631417708	22.9980473331356	0	41.0153774175749	15.7076986553153	0	22.6082605212524	59.801080390818	0	21.5448968578592	0	75.25	23.6269613432537	17.9657823270963	0	12.1799864945822	50.8956001187338	28.2914067803176	34.5055572335717	12.1327341369232	18.1991012053848	5.31678860400633	23.6843147690002	69.1288326257468	0	13.0675174979759	6.24416549876123	1.48192140995262	0.403672604818891	12.2666883651545	-4.56437358036448	-0.025970291474666	6.0808792027626	0.233333333333333	40	1	7	0	2	2	4	0	4	7	1	10	5	0	0	0	6	6.41450000000001	142.5567	4.7281583934635
CHEMBL4227589	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc(C(F)(F)F)c1)CC(=O)N3	13.5703884901749	-4.51217804937431	13.5703884901749	0.017310090702948	0.30919748848086	511.496	487.304	511.160657528	192	0	0.415919853694718	-0.492846374232399	0.492846374232399	0.415919853694718	0.756756756756757	1.27027027027027	1.81081081081081	19.4131922772816	9.79229029599296	2.34595843197119	-2.30044979913656	2.50435691246939	-2.24188908250176	6.19842728009333	-0.137196762861982	1.92540973944712	1547.40192363454	26.4823987052664	20.5783940752402	20.5783940752402	17.6927516711412	11.4404808295801	11.4404808295801	8.72233380240388	8.72233380240388	6.7851652243379	6.7851652243379	5.10384903409	5.10384903409	-4.14	193387420.934261	24.5498272385519	9.06318314861588	4.03938884774341	210.427703561133	24.2642404192065	0	22.9980473331356	5.90717972935151	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	18.1991012053848	57.6174109690964	17.7249518835522	39.6900279314907	36.9132341422965	33.1394628618942	0	0	0	18.5150261865309	33.7559787691165	65.2212910227839	0	22.9980473331356	24.2642404192065	18.858631417708	22.9980473331356	0	34.3463698944616	10.9708357015153	0	29.0290821441784	48.5309365476929	0	21.5448968578592	0	66.02	17.6576560553019	17.9657823270963	0	12.3280013522775	45.198560805678	28.2914067803176	34.5055572335717	18.1991012053848	12.1327341369232	5.31678860400633	18.9474518152002	62.8383805133834	0	12.9382854318584	5.85841908908625	0.818565243411925	0.947458909336616	12.3038459457793	-4.52948814007726	0	6.07453300722133	0.25	37	1	6	0	1	1	4	0	4	5	1	9	5	0	0	0	5	6.52030000000001	134.1957	4.73306308884083
CHEMBL4176880	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc2ccccc12)C1=C(CCCC1=O)N3	13.7862114778827	-0.265511490089863	13.7862114778827	0.197564135349579	0.227930210613321	545.635	514.387	545.220223092	206	0	0.161081207430385	-0.492846372586055	0.492846372586055	0.161081207430385	0.658536585365854	1.24390243902439	1.92682926829268	16.512346673017	9.71953981170276	2.38060231643205	-2.36243167958958	2.54077963376665	-2.2709184671277	6.18995850496833	-0.115828204320508	1.69153741737978	1916.89660339628	28.249983418768	23.5907650261545	23.5907650261545	20.0707432032131	13.8575143547905	13.8575143547905	10.5895722293936	10.5895722293936	8.61018757230401	8.61018757230401	6.78440722240992	6.78440722240992	-4.71	3520598545.59954	25.2705628255309	9.73404369435459	3.73777273235936	238.012154041566	24.2642404192065	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	42.4645694792313	75.1651355754164	28.9950957266773	34.1265764397937	23.741988999272	43.7879765078373	0	0	0	25.1803709149394	33.7559787691165	89.1270845795968	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	0	34.2224351114751	4.79453718407182	0	36.3072738983334	78.0001815962028	0	32.3173452867888	0	66.02	0	4.79453718407182	0	11.7011509925263	29.4188689560616	73.2434216338435	0	28.4391901651101	24.2654682738464	47.7813580832376	18.9474518152002	23.0296894637929	0	13.7862114778827	10.0025679233151	5.00111583522298	2.48653093412653	22.906703363808	2.19569672407786	0	6.59148427777396	0.228571428571429	41	1	6	1	1	2	5	0	5	6	1	6	5	0	0	0	7	7.74510000000001	162.9597	5.27490547891853
CHEMBL4162151	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccs1)C1=C(CC(C)(C)CC1=O)N3	13.7922599157763	-0.191715193793567	13.7922599157763	0.120467962756473	0.273962439088326	529.658	498.41	529.192294092	196	0	0.161645110842716	-0.49284637256987	0.49284637256987	0.161645110842716	0.81578947368421	1.36842105263158	1.92105263157895	32.1334750963954	9.68670312088588	2.42138392932627	-2.39826265234214	2.55329192651735	-2.3340107054259	7.09663900645838	-0.117862511152271	1.79861522397584	1634.08909562375	26.7668557556426	22.4825054586733	23.299002039601	18.2946867368052	12.6384221378201	13.518074949075	10.7008296959371	11.6801020040995	7.76734775685246	8.70451591146348	6.16403861644555	7.00722816112006	-3.71	535561015.808612	24.6167671569959	8.94567721253477	3.63252812192029	225.700737009035	24.2642404192065	0	28.7812922795006	0	0	0	4.79453718407182	0	0	11.3367858779347	19.9138414678429	69.2698343401881	27.9543368742172	40.0444824859551	23.741988999272	44.3523139568424	0	0	5.41499046939678	32.6070236913947	33.7559787691165	63.489007709759	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	11.3367858779347	34.2224351114751	4.79453718407182	5.41499046939678	43.047622376793	53.0484090243607	0	21.5448968578592	0	66.02	0	4.79453718407182	0	17.1161414619231	29.4188689560616	55.3638472839921	0	39.7759760430449	24.2654682738464	36.6770599107767	18.9474518152002	22.864688190614	1.68119221769159	14.9350540704752	9.84267589963748	3.81147663915837	2.59199445788799	12.2905363100053	1.32593619989318	4.32451954133863	6.58192647329823	0.32258064516129	38	1	6	1	1	2	3	1	4	7	1	7	5	0	0	0	6	7.28950000000001	152.4947	5.14874165128092
CHEMBL4165591	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccs1)C1=C(CCCC1=O)N3	13.3766349157763	-0.16467815675653	13.3766349157763	0.16467815675653	0.308843540652351	501.604	474.388	501.160993964	184	0	0.161111563809078	-0.49284637256987	0.49284637256987	0.161111563809078	0.805555555555556	1.38888888888889	1.97222222222222	32.1334749649017	9.7507622612565	2.37833432354444	-2.35178299782563	2.53823328936288	-2.26538036944229	7.09663338716417	-0.115822752242967	1.81079600629619	1553.97395189223	24.9739625368291	20.6896122398598	21.5061088207876	17.5875799556187	11.9313153566335	12.8109681678884	9.03661613356396	10.0158884417264	7.3035226122815	8.24069076689251	5.71125507440119	6.5544446190757	-3.71	300166535.378516	22.7349710009197	8.74674499788111	3.25936029521025	212.970852780242	24.2642404192065	0	28.7812922795006	0	0	0	4.79453718407182	0	0	11.3367858779347	6.06636706846161	70.2756654937174	27.9543368742172	40.0444824859551	23.741988999272	44.3523139568424	0	0	0	25.1803709149394	33.7559787691165	63.489007709759	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	11.3367858779347	34.2224351114751	4.79453718407182	0	35.6209696003377	53.0484090243607	0	21.5448968578592	0	66.02	0	4.79453718407182	0	11.7011509925263	29.4188689560616	61.7846689069182	0	39.7759760430449	24.2654682738464	22.8295855113955	18.9474518152002	22.7541155449656	1.68129851020859	14.5260900682077	9.80475910174548	3.97205467372134	2.64741472218925	12.2655270586196	2.27518218956035	0	6.57355813078216	0.275862068965517	36	1	6	1	1	2	3	1	4	7	1	7	5	0	0	0	6	6.65340000000001	143.3307	5.2298847052129
CHEMBL4067258	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccs1)C1=C(COC1=O)N3	12.9344126935541	-0.293902701385114	12.9344126935541	0.216503607807269	0.294829278821085	489.549	466.365	489.124608456	178	0	0.33681671671483	-0.492846372569725	0.492846372569725	0.33681671671483	0.857142857142857	1.42857142857143	2	32.1334749178305	9.79806740191803	2.4062889833599	-2.29737570505463	2.53403545529867	-2.19746346540971	7.09662210947701	-0.135680645518545	1.81250087453713	1539.35171741056	24.2668557556426	19.6836469679506	20.5001435488783	17.0875799556187	11.070561245867	11.9502140571219	8.33601902092076	9.31529132908321	6.74001402990853	7.67718218451954	5.19476702832779	6.0379565730023	-3.91	193794687.000122	21.6118195851463	8.09354433812581	3.05965490857998	205.354513780956	29.0011033730066	6.60688196451292	22.9980473331356	0	0	5.96930528795185	0	4.79453718407182	0	11.3367858779347	6.06636706846161	57.4340222478653	10.2633714081661	51.3146263290802	28.4788519530721	44.5383742984293	0	0	0	5.91790604616139	40.3628607336294	63.489007709759	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	11.3367858779347	41.0153774175749	9.53140013787187	0	16.3585047315597	53.0484090243607	0	21.5448968578592	0	75.25	0	4.79453718407182	0	18.4940932986262	28.5711518632049	43.3699211309969	0	39.7759760430449	35.711898112774	11.3831556724679	23.6843147690002	28.0777647673828	1.6189402335646	13.9992382163558	9.38637545662077	3.3375176366843	1.89933344646909	11.9790352628272	0	0.216503607807269	6.48529137228813	0.222222222222222	35	1	7	0	2	2	3	1	4	8	1	8	5	0	0	0	6	5.45720000000001	135.4317	5.07572071393812
CHEMBL4173519	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1sccc1C)C1=C(CC(C)(C)CC1=O)N3	13.9035599913621	-0.196344823423197	13.9035599913621	0.125383991668037	0.261593914608182	543.685	510.421	543.207944156	202	0	0.161645293949982	-0.492846372569859	0.492846372569859	0.161645293949982	0.82051282051282	1.35897435897436	1.8974358974359	32.1334755039908	9.68393123646694	2.42586989689048	-2.40051630369773	2.55806802463924	-2.33557820111842	7.09863034819698	-0.117862373018172	1.81343051125582	1696.51359376224	27.6370992436457	23.4051551894836	24.2216517704114	18.7053703393282	13.0550888044867	13.9347416157416	11.1532741511484	12.1009683441472	8.10354386932198	9.18732082580881	6.36636419059221	7.41085743701312	-3.71	737600733.225523	25.5618389220963	9.19407884769106	3.85603708241455	232.065679123432	24.2642404192065	0	28.7812922795006	0	0	0	4.79453718407182	0	0	11.3367858779347	13.8474743993812	81.7570230315758	27.9543368742172	40.0444824859551	23.741988999272	44.3523139568424	0	0	5.41499046939678	39.5307608910853	33.7559787691165	62.9860921329944	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	11.3367858779347	34.2224351114751	4.79453718407182	12.3387276690874	48.61107386849	46.9820419558991	0	21.5448968578592	0	66.02	0	4.79453718407182	0	17.1161414619231	29.4188689560616	50.4867000902909	10.4405986853983	39.7759760430449	24.2654682738464	37.5344300420057	18.9474518152002	22.9423755226889	1.70781258806196	15.0926504423573	9.90975781573725	5.01338353244446	2.59600139708342	10.2695293130708	1.32404655514639	6.4656463128372	6.59546318723898	0.34375	39	1	6	1	1	2	3	1	4	7	1	7	5	0	0	0	6	7.59792000000001	157.2317	4.66554624884907
CHEMBL399454	COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3	11.4366997354497	-0.546900378978753	11.4366997354497	0.158694885361552	0.656600128082182	409.482	382.266	409.188922964	158	0	0.160876642235417	-0.492846379698175	0.492846379698175	0.160876642235417	0.766666666666667	1.26666666666667	1.83333333333333	16.5123555826425	9.82991554090344	2.38808975565606	-2.37093653516835	2.48413199722321	-2.38577260058773	6.12638916704762	0.055182530203716	1.93518783166865	1142.07969534987	20.9908348737037	17.8199490927393	17.8199490927393	14.6044167080243	10.291554280055	10.291554280055	8.02266832426658	8.02266832426658	6.7136727520615	6.7136727520615	5.29323703662247	5.29323703662247	-2.7	12155724.6306497	19.2746042115363	7.21609977324263	2.63477246392914	175.440739360302	24.0539792100409	0	22.9980473331356	0	0	0	4.89990973085048	0	0	0	0	76.3236677668642	12.5865972350605	34.5431565528584	24.0539792100409	21.5448968578592	0	4.89990973085048	0	31.5322068686609	34.9839465710227	35.3923712572404	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	51.0322245258619	6.54475640591258	0	30.0725126169943	24.2654682738464	0	21.5448968578592	0	60.39	6.1039663877483	5.10652739484071	0	6.04184082914796	22.9980473331356	58.6029558989304	0	28.4391901651101	24.2654682738464	4.89990973085048	18.9474518152002	22.3572828116682	0	2.39854875283447	15.5693291761149	2.14365362811791	2.68371199714454	8.20515510833963	1.57733439883963	1.82663509558757	6.57168236468651	0.416666666666667	30	1	6	0	2	2	3	0	3	6	1	6	4	0	1	1	5	4.0388	116.0538	6.778064400172
CHEMBL3623801	COc1cc2c3c(c4ccc(NC(C)=O)cc4c2cc1OC)CN1CCCCC1C3	11.6325781315882	-0.062940838372386	11.6325781315882	0.062940838372386	0.632393656718286	404.51	376.286	404.209992756	156	0	0.220747740728171	-0.492846386775511	0.492846386775511	0.220747740728171	0.966666666666667	1.7	2.43333333333333	16.5078192687844	9.82163804915987	2.3080104575728	-2.40858442654456	2.43413800965344	-2.43150962776537	6.12881071938764	-0.113736543694373	1.81721007750851	1154.53299594117	20.8276981668872	17.8787007691486	17.8787007691486	14.5840499957686	10.7358612106105	10.7358612106105	8.47563662204356	8.47563662204356	6.7183617449831	6.7183617449831	5.33967214678808	5.33967214678808	-2.79	9619306.24598963	19.1900031640628	7.47385574986828	3.08478376152638	176.495741547141	14.7905145116064	0	11.4990236665678	5.90717972935151	0	0	9.6944469149223	0	0	0	12.4871886913876	82.7444893897902	25.1977207094347	14.2195950825551	14.2682630916719	33.1394628618942	0	4.89990973085048	0	45.1936209264552	26.081140092474	41.458738325702	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	0	37.6132817778176	17.7601152129104	0	37.3131050518626	30.331835342308	0	21.5448968578592	0	50.8	0	4.79453718407182	0	5.90717972935151	6.04184082914796	40.9244363990195	47.7065726870142	21.1433322822457	6.06636706846161	34.4821666087032	9.4737259076001	11.2530144295373	0	14.2849515778803	7.7313996458955	3.67020224447804	1.42494974069875	11.1137141099808	4.95110652637827	3.7077045950998	3.36295713005129	0.4	30	1	5	0	2	2	3	0	3	4	1	5	3	0	1	1	5	4.8792	120.6147	8.1944991418416
CHEMBL3623799	COc1cc2c3c(c4ccc(NS(=O)(=O)C(C)C)cc4c2cc1OC)CN1CCCCC1C3	12.5191522056623	-3.43273202481942	12.5191522056623	0.505681320196805	0.529655767750824	468.619	436.363	468.208278504	176	0	0.234562350443413	-0.492846386775511	0.492846386775511	0.234562350443413	0.939393939393939	1.63636363636364	2.33333333333333	32.2333541675449	9.82188006378813	2.3101779922031	-2.40861855738224	2.43546092797645	-2.43152542117804	7.92797542791706	0.128473784103675	1.77617440429177	1333.60987338298	23.3276981668872	19.7725476192659	20.5890442001937	15.8180302304928	11.7095973427186	13.2559168206401	9.49027653513056	11.7272282586211	7.27870560986295	9.04013054683342	5.40425898612888	6.09546104658508	-2.51	32034726.9671715	22.2905395439877	8.3659347934791	3.80903471164174	195.459937453908	9.4737259076001	0	11.4990236665678	10.0232911534076	0	0	9.62200459530257	8.41779698432894	0	0	12.4871886913876	96.5919637891715	18.2739835097441	19.4695331125372	17.891522891929	37.2555742859503	0	4.89990973085048	0	57.367296156128	25.4864463529197	41.458738325702	0	11.4990236665678	14.1958207720522	5.68738627468356	11.4990236665678	0	45.3738370627772	22.9888691822462	0	44.2368422515533	30.331835342308	0	21.5448968578592	0	67.87	15.2732291833898	8.41779698432894	0	0	23.2282507703993	30.2827828636807	41.1618162811016	28.0670694819363	18.1991012053848	21.7547387322258	9.4737259076001	39.0588478813526	0	2.61829937221802	3.9441811031676	3.31680016219451	1.3924124443995	10.6331640963637	4.80870742154722	5.43290266451971	-0.121981812429593	0.461538461538462	33	1	6	0	2	2	3	0	3	5	1	7	5	0	1	1	5	5.0709	133.9895	7.11249522576462
CHEMBL3623795	COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCCC[C@@H]1C3	11.8200781315882	-3.35865795074534	11.8200781315882	0.567308673469388	0.613162881330893	440.565	412.341	440.176978376	164	0	0.229319186971445	-0.492846386775511	0.492846386775511	0.229319186971445	0.935483870967742	1.64516129032258	2.35483870967742	32.2331019854214	9.82188035799251	2.30856192838679	-2.40858022713775	2.43470271083354	-2.43151112917179	7.91522406938596	0.128473784438548	1.81706461690412	1286.20687544511	21.7503478976975	18.1951973500763	19.011693931004	14.8746545575187	10.7274428344077	12.6188543724659	8.66867800378754	10.4171332029713	6.70123967752477	7.30773274981889	5.3362176043849	5.89133690135315	-2.51	12181745.4315673	20.3958827296435	7.56707285006226	3.59467300004281	182.730053225115	9.4737259076001	0	11.4990236665678	10.0232911534076	0	0	9.62200459530257	8.41779698432894	0	0	12.4871886913876	82.7444893897902	18.2739835097441	20.4753642660665	17.891522891929	37.2555742859503	0	4.89990973085048	0	38.2698837267646	31.7422155364311	41.458738325702	0	11.4990236665678	14.1958207720522	5.68738627468356	11.4990236665678	0	46.3796682163064	22.9888691822462	0	30.389367852172	30.331835342308	0	21.5448968578592	0	67.87	10.0232911534076	8.41779698432894	0	0	23.2282507703993	30.2827828636807	47.417585464613	14.2195950825551	18.1991012053848	21.7547387322258	9.4737259076001	37.4663226288274	0	2.61163270555136	4.43638558201058	3.29805016219451	1.38969163359788	10.5464147425563	5.98720374260529	2.07234581251514	-0.058047009858428	0.416666666666667	31	1	6	0	2	2	3	0	3	5	1	7	4	0	1	1	5	4.2923	124.7775	9.1249387366083
CHEMBL3623794	COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCC[C@@H]1C3	11.78753375289	-3.35460702481942	11.78753375289	0.565642006802721	0.64108402973815	426.538	400.33	426.161328312	158	0	0.229319186971445	-0.492846386775511	0.492846386775511	0.229319186971445	0.966666666666667	1.66666666666667	2.36666666666667	32.2331019076176	9.84812941515752	2.32139882485107	-2.33305538467717	2.43666795869115	-2.35020319883525	7.91522328946867	0.229317585635565	1.83598015087376	1269.65759228059	21.043241116511	17.4880905688898	18.3045871498175	14.3746545575187	10.2274428344077	12.1188543724659	8.31512461319426	10.063579812378	6.45123967752477	7.05773274981889	5.17136373113003	5.72648302809828	-2.51	8982488.21380134	19.4533022767489	7.02727131716227	3.16594074634716	176.365111110719	9.4737259076001	0	11.4990236665678	10.0232911534076	0	0	9.62200459530257	8.41779698432894	0	0	6.06636706846161	82.7444893897902	18.2739835097441	20.4753642660665	17.891522891929	37.2555742859503	0	4.89990973085048	0	31.8490621038386	31.7422155364311	41.458738325702	0	11.4990236665678	14.1958207720522	5.68738627468356	11.4990236665678	0	46.3796682163064	22.9888691822462	0	23.968546229246	30.331835342308	0	21.5448968578592	0	67.87	10.0232911534076	8.41779698432894	0	0	23.2282507703993	30.2827828636807	40.996763841687	14.2195950825551	24.2654682738464	15.6883716637642	9.4737259076001	37.3564404830012	0	2.58038270555136	4.42437452758881	3.28712423626858	1.38596735376249	10.5226878907044	4.68227752816768	2.07234581251514	-0.061600537559683	0.391304347826087	30	1	6	0	2	2	3	0	3	5	1	7	4	0	1	1	5	3.9022	120.1605	8.08039897621589
CHEMBL3356793	COc1cc2c3c(c4ccc(O)cc4c2cc1OC)CN1CCCC[C@@H]1C3	10.1421032639665	0.296475340136054	10.1421032639665	0.296475340136054	0.674428670239904	363.457	338.257	363.18344366	140	0	0.160876614872365	-0.507943140720987	0.507943140720987	0.160876614872365	0.888888888888889	1.62962962962963	2.40740740740741	16.5078209552133	9.82234583408144	2.30737806210307	-2.40831417958551	2.43441332502965	-2.43146285076275	6.11913051440871	0.128471771172442	1.85984304949872	1043.13827471209	18.543241116511	15.9176660741847	15.9176660741847	13.1902031456512	9.75534386312852	9.75534386312852	7.76397415934801	7.76397415934801	6.38157634608246	6.38157634608246	5.0466400276472	5.0466400276472	-2.46	2544102.24934066	16.6947353104533	6.30866450925859	2.54264062907258	158.848706786892	14.5802533024408	5.74951183328391	11.4990236665678	0	0	0	4.89990973085048	0	0	0	12.4871886913876	82.7444893897902	12.5865972350605	14.2195950825551	14.5802533024408	21.5448968578592	0	4.89990973085048	0	38.2698837267646	20.7643514884676	41.458738325702	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	36.8126294433068	12.9655780288386	0	30.389367852172	30.331835342308	0	21.5448968578592	0	41.93	0	5.10652739484071	0	0	11.7913526624319	35.237050124336	47.7065726870142	20.2859621510167	6.06636706846161	23.0990109362353	9.4737259076001	11.1506789004246	0	2.64357071995465	14.8219539820315	2.84274329176115	1.78487536218191	10.5727318226673	4.98229953996954	2.17977607883272	3.35470363550991	0.391304347826087	27	1	4	0	2	2	3	0	3	4	1	4	2	0	1	1	5	4.6264	107.9758	8.67778070526608
CHEMBL4218155	COc1cc2cc(-c3nc4cc(C)cc(C)c4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	5.62214940799807	0.66130813282103	5.62214940799807	0.66130813282103	0.328968803911087	442.515	416.307	442.189257312	168	0	0.160878933455042	-0.49284656526986	0.49284656526986	0.160878933455042	0.636363636363636	1.21212121212121	1.84848484848485	16.5122724402445	9.95381653241791	2.18112009164037	-2.15502461155398	2.43240241737053	-1.94564231430718	6.14866185625315	0.355297821846754	1.91506413841389	1535.06433682194	23.2752919240799	19.6216586416828	19.6216586416828	15.9645900533304	10.6881552226105	10.6881552226105	8.16658521751428	8.16658521751428	6.14942582312337	6.14942582312337	4.59154535687847	4.59154535687847	-3.93	43019931.0164289	20.9440886386182	7.88655267696208	3.29683826685131	191.606132927135	23.9314303361474	5.82440449799993	22.9980473331356	0	0	0	0	4.98397852094721	0	0	6.06636706846161	82.9174766514041	5.563451491697	39.4725916003427	18.9474518152002	32.5782982930917	0	9.96795704189442	0	13.8474743993812	28.4391901651101	53.5914724626253	0	34.3859033228325	18.9474518152002	0	22.9980473331356	0	38.4071472070045	0	13.8474743993812	11.126902983394	42.4645694792313	0	43.9661542827886	0	65.6	0	0	0	0	22.9980473331356	43.9661542827886	11.126902983394	28.4391901651101	24.2654682738464	37.0305541257133	23.9314303361474	22.3765576359547	0	8.49473167044595	4.04303739396993	5.30856742930288	3.46449223258837	14.390342600054	0	4.18437146952847	6.57123290148907	0.222222222222222	33	1	6	0	0	0	4	1	5	5	1	6	5	0	0	0	5	6.18754000000001	132.2237	4.73754891026957
CHEMBL4210803	COc1cc2cc(-c3nc4cc(Cl)ccc4n3Cc3cc(C)cc(C)c3)c3cc(OC)c(OC)cc3c2cc1OC	6.43067861543328	0.639899248662326	6.43067861543328	0.639899248662326	0.181678786285006	567.085	535.837	566.197235152	208	0	0.160878934420059	-0.492846565269853	0.492846565269853	0.160878934420059	0.658536585365854	1.24390243902439	1.8780487804878	35.4956924503016	9.95140158624779	2.20751785434417	-2.17369043915386	2.43994789081943	-2.03639334659466	6.30830620487177	0.355297015150572	1.7227378556622	1941.01203930755	28.8357698563949	23.963344568137	24.7192735141555	19.8247633986366	13.3095163521274	13.6874808251366	10.2557828923859	10.6922186728579	7.53294760913369	7.76804471192143	5.80174088676098	5.96808444180228	-4.42	2199390279.82766	26.7846896505771	10.5248247835132	4.68093892276803	243.541406961072	23.5145514629915	5.82440449799993	22.9980473331356	0	0	0	0	4.98397852094721	0	0	40.9269440790113	89.4867592966303	17.1308412113509	39.4725916003427	18.9474518152002	44.1792381833242	0	9.55107816873857	0	20.3922308052938	28.4391901651101	88.44302554191	0	34.3859033228325	18.9474518152002	0	22.9980473331356	11.6009398902325	37.9902683338487	6.54475640591258	13.8474743993812	16.690354475091	66.7300377530777	5.02263331374133	43.9661542827886	0	54.74	0	0	0	0	34.5654370527895	43.9661542827886	16.690354475091	28.4391901651101	42.4645694792313	42.680042321019	35.5323702263799	25.0332976245384	6.43067861543328	5.16661706349206	4.59636098159438	6.44417850452746	3.41852545685328	22.7056477276816	0	4.90027014804872	6.58220165560853	0.205882352941176	41	0	6	0	0	0	5	1	6	6	0	7	7	0	0	0	6	8.36264	166.417	4.89279003035213
CHEMBL4205922	COc1cc2cc(-c3nc4cc(Cl)ccc4n3Cc3ccccc3)c3cc(OC)c(OC)cc3c2cc1OC	6.38911755023585	0.638742223868938	6.38911755023585	0.638742223868938	0.194476656434498	539.031	511.815000000001	538.165935024	196	0	0.160878934420059	-0.492846565269853	0.492846565269853	0.160878934420059	0.666666666666667	1.28205128205128	1.94871794871795	35.4956923480915	9.95170918077602	2.20543739464	-2.17155971626671	2.43932777015916	-2.02825997285167	6.30829436442974	0.35529701581095	1.7323907157232	1847.19720198297	27.0952828803888	22.1180451065163	22.8739740525347	19.0370696984019	12.4881491470815	12.8661136200907	9.24541992130407	9.68185570177605	7.09429785678963	7.32939495957737	5.22488987700026	5.39123343204155	-4.42	1141065818.65451	24.890567170551	10.0411129872856	4.26809022167113	230.811522732279	23.5145514629915	5.82440449799993	22.9980473331356	0	0	0	0	4.98397852094721	0	0	41.9327752325406	75.6392848972491	17.1308412113509	39.4725916003427	18.9474518152002	44.1792381833242	0	9.55107816873857	0	6.54475640591258	28.4391901651101	89.4488566954393	0	34.3859033228325	18.9474518152002	0	22.9980473331356	11.6009398902325	37.9902683338487	6.54475640591258	0	5.563451491697	78.8627718900009	5.02263331374133	43.9661542827886	0	54.74	0	0	0	0	34.5654370527895	43.9661542827886	5.563451491697	28.4391901651101	60.6636706846161	22.7662008531762	35.5323702263799	24.9162748692015	6.38911755023585	5.12176162131519	4.58832638478453	3.95039907596545	3.41001047477685	26.3563810413498	0	0.645892307731683	6.56628111908359	0.15625	39	0	6	0	0	0	5	1	6	6	0	7	7	0	0	0	6	7.74580000000001	156.943	4.93930215964639
CHEMBL4216852	COc1cc2cc(-c3nc4ccc(Br)cc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	5.59683583455319	0.652715025825145	5.59683583455319	0.652715025825145	0.289942469855848	493.357	472.189	492.068469252	162	0	0.160878933455034	-0.49284656526986	0.49284656526986	0.160878933455034	0.6875	1.28125	1.9375	79.9187313134609	9.95385120523546	2.17717057381619	-2.15490039964311	2.43167412107748	-1.94545049365715	9.10302560209022	0.35529782264598	1.90688544327759	1492.91091110991	22.4050484360768	18.0769733838816	19.6629699229964	15.5539064508075	9.96047079244846	10.7534690620058	7.35211103729917	8.26778656609086	5.65864971667172	6.15190135538876	4.11061021530069	4.47169547575817	-3.45	29765521.1337275	20.4525438826242	7.9097605492826	3.20391495955572	192.743796303983	23.9314303361474	5.82440449799993	22.9980473331356	0	0	0	0	4.98397852094721	0	0	15.9299438979493	70.0758334055521	10.0361710075294	39.4725916003427	18.9474518152002	48.5082421910411	0	9.96795704189442	0	0	28.4391901651101	53.0036560635253	0	34.3859033228325	18.9474518152002	0	22.9980473331356	15.9299438979493	38.4071472070045	0	0	0	53.0036560635253	0	43.9661542827886	0	65.6	0	0	0	0	22.9980473331356	48.4388737986211	0	28.4391901651101	42.4645694792313	26.9802894873582	23.9314303361474	23.284171423582	3.5304799401426	8.30866685563114	3.9985617047745	2.79874127145502	3.40781846630602	16.0460624968983	0	0	6.54216450787709	0.16	32	1	6	0	0	0	4	1	5	5	1	7	5	0	0	0	5	6.33320000000001	130.4497	4.80410034759077
CHEMBL4209369	COc1cc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	11.4041313511858	-0.993445697661551	11.4041313511858	0.189172699520338	0.334251836130552	458.47	436.294	458.147786424	172	0	0.33525941879817	-0.49284656526986	0.49284656526986	0.33525941879817	0.764705882352941	1.35294117647059	1.97058823529412	16.5124467329067	9.95384765528968	2.1813623561735	-2.15490529090403	2.43133948456039	-1.94692471824739	6.14898483472195	0.069674694396528	1.87173183255355	1587.94050527316	23.9823987052664	19.0544707968362	19.0544707968362	16.4645900533304	10.4492194989258	10.4492194989258	7.72772084606647	7.72772084606647	5.94355385733122	5.94355385733122	4.27142028790444	4.27142028790444	-4.46	73262058.9354598	21.3890902024621	8.14878786687826	3.31122625679805	194.196946664978	29.0379577309881	5.82440449799993	22.9980473331356	0	0	5.96930528795185	0	9.77851570501903	0	0	0	70.0758334055521	5.563451491697	45.0360430920397	28.8485163941127	38.5476035810435	0	9.96795704189442	0	0	28.4391901651101	54.0943880393899	0	34.3859033228325	18.9474518152002	0	22.9980473331356	0	49.4829798897971	0	0	10.3579886757688	48.5309365476929	0	43.9661542827886	0	102.9	5.96930528795185	9.90106457891253	0	5.563451491697	39.8558532663681	27.1083483495562	0	46.638291370495	30.331835342308	4.98397852094721	23.9314303361474	22.1788828753471	0	19.4211447676635	13.0053613311302	2.31483762932758	2.01210098977491	14.5180615329235	0	0	6.38294420716641	0.153846153846154	34	2	8	0	0	0	4	1	5	6	2	8	6	0	0	0	5	5.2689	129.709	4.99139982823808
CHEMBL4209115	COc1cc2cc(-c3nc4ccc(Cl)cc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	6.17806172439227	0.639103914714034	6.17806172439227	0.639103914714034	0.322979485275482	448.906	427.738	448.118984832	162	0	0.160878933455034	-0.49284656526986	0.49284656526986	0.160878933455034	0.6875	1.28125	1.9375	35.4956919912088	9.95385111229805	2.17729688753997	-2.15489833677563	2.43162439943546	-1.94544972274235	6.30807597375519	0.355297822681762	1.90688544327759	1492.91091110991	22.4050484360768	18.0769733838816	18.8329023299001	15.5539064508075	9.96047079244846	10.3384352654577	7.35211103729917	7.78854681777116	5.65864971667172	5.89374681945946	4.11061021530069	4.28271323925356	-3.64	29765521.1337275	20.2731571428353	7.80291009196483	3.15010666092671	189.179514925223	23.9314303361474	5.82440449799993	22.9980473331356	0	0	0	0	4.98397852094721	0	0	11.6009398902325	70.0758334055521	10.5860848054383	39.4725916003427	18.9474518152002	44.1792381833242	0	9.96795704189442	0	0	28.4391901651101	53.5535698614342	0	34.3859033228325	18.9474518152002	0	22.9980473331356	11.6009398902325	38.4071472070045	0	0	0	48.5309365476929	5.02263331374133	43.9661542827886	0	65.6	0	0	0	0	28.0206806468769	43.9661542827886	0	28.4391901651101	42.4645694792313	11.0503455894088	35.5323702263799	22.2535508982752	6.17806172439227	8.21641376921139	4.58221121327975	2.63144960478835	3.32444884840989	15.5819816402822	0	0	6.50966007913869	0.16	32	1	6	0	0	0	4	1	5	5	1	7	5	0	0	0	5	6.2241	127.7597	4.72353819582676
CHEMBL4212427	COc1cc2cc(-c3nc4ccc(F)cc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	13.7425811079627	-0.320086559738921	13.7425811079627	0.320086559738921	0.360508574168248	432.451	411.283	432.148535372	162	0	0.160878933455034	-0.49284656526986	0.49284656526986	0.160878933455034	0.6875	1.28125	1.9375	19.1421482768272	9.95385082245868	2.17781398751341	-2.15489096030578	2.43105069396146	-1.94546153211153	6.14821780892483	0.355297822309099	1.90688544327759	1492.91091110991	22.4050484360768	18.0769733838816	18.0769733838816	15.5539064508075	9.96047079244846	9.96047079244846	7.35211103729917	7.35211103729917	5.65864971667172	5.65864971667172	4.11061021530069	4.11061021530069	-4	29765521.1337275	19.93359375	7.6018325697626	3.04935259898668	183.041784101268	23.9314303361474	11.6416253390458	22.9980473331356	0	0	0	0	9.37439356862203	0	0	0	70.0758334055521	5.563451491697	39.4725916003427	23.337866862875	32.5782982930917	0	9.96795704189442	0	0	28.4391901651101	54.3481573887388	0	34.3859033228325	18.9474518152002	4.39041504767482	22.9980473331356	0	38.4071472070045	0	5.8172208410459	0	48.5309365476929	0	43.9661542827886	0	65.6	0	4.39041504767482	0	5.8172208410459	39.8558532663681	27.1083483495562	12.1327341369232	34.5055572335717	30.331835342308	4.98397852094721	23.9314303361474	35.8869689061075	0	7.95283352229781	3.73440082514487	2.15347341431216	2.7661633803963	14.2560363356648	0	0	6.41679028274325	0.16	32	1	6	0	0	0	4	1	5	5	1	7	5	0	0	0	5	5.7098	122.7077	4.83564714421556
CHEMBL4205147	COc1cc2cc(-c3nc4ccccc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	5.58730415411242	0.65943313282103	5.58730415411242	0.65943313282103	0.38093763576262	414.461	392.285	414.157957184	156	0	0.160878933455034	-0.49284656526986	0.49284656526986	0.160878933455034	0.645161290322581	1.2258064516129	1.87096774193548	16.5122645561664	9.95385125679048	2.17529195660457	-2.15489334575103	2.43059867493528	-1.9454434212038	6.14818286372186	0.355297822680692	1.9190170865839	1405.74584324454	21.5348049480737	17.776359180062	17.776359180062	15.1600596006901	9.86080495342089	9.86080495342089	7.20778909255886	7.20778909255886	5.60409975395649	5.60409975395649	4.08156875454875	4.08156875454875	-3.93	21262362.8401701	19.058460290203	7.39539375945377	2.99034007339894	178.876248698341	23.9314303361474	5.82440449799993	22.9980473331356	0	0	0	0	4.98397852094721	0	0	12.1327341369232	64.0094663370905	5.563451491697	39.4725916003427	18.9474518152002	32.5782982930917	0	9.96795704189442	0	0	28.4391901651101	54.5973036161545	0	34.3859033228325	18.9474518152002	0	22.9980473331356	0	38.4071472070045	0	0	0	54.5973036161545	0	43.9661542827886	0	65.6	0	0	0	0	22.9980473331356	43.9661542827886	0	28.4391901651101	48.5309365476929	11.0503455894088	23.9314303361474	22.2595473097029	0	8.27755574452003	4.03173647854204	2.86476215202947	3.44730382919416	18.0683762116978	0	0	6.5507182743136	0.16	31	1	6	0	0	0	4	1	5	5	1	6	5	0	0	0	5	5.57070000000001	122.7497	4.89279003035213
CHEMBL4086656	COc1cc2cc(Cn3cc(CN4C(=O)c5ccc(C)cc5C4=O)nn3)c3cc(OC)c(OC)cc3c2cc1OC	12.9520044721999	-0.328249100612431	12.9520044721999	0.033608590438671	0.20027975651314	552.587	524.363	552.200884616	208	0	0.261427471298859	-0.492846566880216	0.492846566880216	0.261427471298859	0.682926829268293	1.29268292682927	1.97560975609756	16.5124188517968	9.95644583661734	2.35510295131886	-2.16224578346834	2.41100552234844	-2.28787972554667	6.20952049493634	0.064000758479754	1.37967121343127	1861.61256546445	28.8357698563949	23.3487101098627	23.3487101098627	19.8416001510422	12.9397799817199	12.9397799817199	9.86974050913125	9.86974050913125	7.41001987247678	7.41001987247678	5.38409058848783	5.38409058848783	-5.12	2585152643.17562	26.1206279081345	10.1260067724621	4.37114970387731	235.519962265766	18.9474518152002	5.69392799484846	22.9980473331356	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	16.8432036558135	76.4966550284781	0	58.8524495319424	28.5365261833438	33.3592563165622	0	19.8937795699516	0	20.0132500115158	28.4391901651101	82.6755140809424	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	60.1473291937647	13.0895128118252	6.92373719969062	37.5368083297801	54.727780119306	0	21.5448968578592	0	105.01	0	9.58907436814364	0	18.3591158646156	46.3636347172906	32.6717998412532	4.89990973085048	51.4505708087916	37.2555725419987	16.3784339724175	18.9474518152002	24.0074415857736	0	27.0721025499105	12.3586970968995	3.20782036429126	1.78364933335633	15.1048446341086	1.7501859462921	2.30305445668247	6.41220403268561	0.225806451612903	41	0	10	0	1	1	4	1	5	9	0	10	8	0	0	0	6	4.77182	152.169	5.14752000636314
CHEMBL4105661	COc1cc2cc(Cn3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)nn3)c3cc(OC)c(OC)cc3c2cc1OC	13.4062675107487	-0.347415767279098	13.4062675107487	0.002848953250462	0.16680773274132	588.62	560.396	588.200884616	220	0	0.261259818139678	-0.492846566880216	0.492846566880216	0.261259818139678	0.636363636363636	1.20454545454545	1.81818181818182	16.5124295211754	9.93882433962814	2.32839773712631	-2.25914935298089	2.41226212918048	-2.39338277895663	6.24926107121017	0.05958606472735	1.26088566907498	2085.9582289545	30.5344404691442	24.5807609174316	24.5807609174316	21.4309165485192	13.9397799817199	13.9397799817199	10.5299613200321	10.5299613200321	8.13964933076555	8.13964933076555	6.05999588741348	6.05999588741348	-5.64	15629916401.838	27.2087918749863	10.5694042451058	4.25542936288089	251.836684683105	18.9474518152002	5.69392799484846	22.9980473331356	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	29.4788533695013	74.9591420432522	16.5131271978588	47.7255465485484	28.5365261833438	44.1317047454918	0	19.8937795699516	0	13.0895128118252	28.4391901651101	95.3111637946303	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	60.1473291937647	13.0895128118252	0	31.9733568380831	72.9268813246908	0	32.3173452867888	0	105.01	0	9.58907436814364	0	18.3591158646156	51.7498589317554	32.494572564021	4.89990973085048	51.4505708087916	48.5309365476929	16.3784339724175	18.9474518152002	24.0899067707855	0	28.0423841069778	13.9928126393125	2.44923924892314	1.73068529684303	20.8160031995351	1.75698866738053	0.371203653537882	6.41744308337125	0.176470588235294	44	0	10	0	1	1	5	1	6	9	0	10	8	0	0	0	7	5.61660000000001	164.938	5.07058107428571
CHEMBL4070809	COc1cc2cc(Cn3cc(CN4C(=O)c5ccccc5C4=O)nn3)c3cc(OC)c(OC)cc3c2cc1OC	12.7997822499777	-0.332323174686505	12.7997822499777	0.034553412812064	0.210658550728032	538.56	512.352	538.185234552	202	0	0.261417395880915	-0.492846566880216	0.492846566880216	0.261417395880915	0.675	1.225	1.825	16.512414817772	9.95644583749945	2.35098874417601	-2.16224413232941	2.41076400301855	-2.28778183724213	6.20829250853678	0.064004116110113	1.39013665752609	1776.91386661602	27.9655263683919	22.4260603790524	22.4260603790524	19.4477533009248	12.5290963791969	12.5290963791969	9.3662861854373	9.3662861854373	7.16201422719136	7.16201422719136	5.21866815450374	5.21866815450374	-5.12	1840434070.73396	25.1740436152993	9.88229313045115	4.04605514468855	229.15502015137	18.9474518152002	5.69392799484846	22.9980473331356	0	11.814359458703	0	14.4889840989941	4.68180293514519	0	5.09868180830104	17.3461192325781	69.5729178287875	0	58.8524495319424	28.5365261833438	33.3592563165622	0	19.8937795699516	0	13.0895128118252	28.4391901651101	83.1784296577071	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	60.1473291937647	13.0895128118252	0	31.9733568380831	60.7941471877676	0	21.5448968578592	0	105.01	0	9.58907436814364	0	18.3591158646156	46.3636347172906	27.1083483495562	4.89990973085048	63.5833049457148	24.2654682738464	16.3784339724175	18.9474518152002	23.9772176812835	0	26.7952469187692	12.3259228185674	2.26021147114536	1.77134858339949	16.6359450537719	1.74497761295876	0.414896855744793	6.40756633769295	0.2	40	0	10	0	1	1	4	1	5	9	0	10	8	0	0	0	6	4.4634	147.432	5.11918640771921
CHEMBL4081404	COc1cc2cc(Cn3cc(CN4CCCc5ccccc54)nn3)c3cc(OC)c(OC)cc3c2cc1OC	5.65041378513837	0.555411470143613	5.65041378513837	0.555411470143613	0.244083498480932	524.621	492.365	524.242355504	200	0	0.160876629799132	-0.492846566880216	0.492846566880216	0.160876629799132	0.743589743589744	1.41025641025641	2.15384615384615	16.5123193495323	9.95641658109417	2.18906927406907	-2.30006906311175	2.41114290074801	-2.28382335068413	6.10676878802303	0.355264551338712	1.39560313680081	1662.36605993939	26.9321461735723	22.7308841416843	22.7308841416843	19.1095493434733	13.0670224475932	13.0670224475932	9.77807319352091	9.77807319352091	7.52302554669531	7.52302554669531	5.64526473376912	5.64526473376912	-4.46	1304705924.5925	24.85278826382	10.3631723095961	4.55982257540687	227.196918065679	23.8473615460507	5.69392799484846	22.9980473331356	0	0	0	0	4.68180293514519	0	5.09868180830104	23.4124863010397	81.9116454978748	12.2321426805961	47.7255465485484	18.9474518152002	27.2322831325427	0	14.9938698391011	0	25.9311560576772	39.8838563018732	77.61497816601	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	0	49.9778164101238	19.5103344347512	0	23.2416526011685	60.7941471877676	0	21.5448968578592	0	70.87	0	0	0	0	29.5428037390482	58.7334324020818	11.2508377663806	28.4391901651101	35.1441147806047	45.5438119771144	18.9474518152002	24.3915775135169	0	2.3982287151101	13.1758800697957	4.72902280205968	2.70081514249234	18.8795100621558	4.31517076501892	2.30898774148608	6.60080718836449	0.290322580645161	39	0	8	0	1	1	4	1	5	8	0	8	8	0	0	0	6	5.62000000000001	152.599	4.85698519974591
CHEMBL4089278	COc1cc2cc(Cn3cc(COc4ccc(-c5ccccc5)cc4)nn3)c3cc(OC)c(OC)cc3c2cc1OC	6.00550658089695	0.310681373255501	6.00550658089695	0.310681373255501	0.168203635528496	561.638	530.39	561.226371092	212	0	0.160876629799132	-0.492846566880216	0.492846566880216	0.160876629799132	0.619047619047619	1.21428571428571	1.88095238095238	16.5129643157227	9.95645958594383	2.16203488907605	-2.1618112776628	2.41064808597404	-2.02425997016442	6.10683028496258	0.300926139595604	1.28081909483849	1849.93649933605	29.0534665171319	23.9573498390367	23.9573498390367	20.5927125910677	13.5049065454223	13.5049065454223	9.80333016010696	9.80333016010696	7.31187445615339	7.31187445615339	5.19911194537662	5.19911194537662	-5.24	5880738148.7089	26.9556335050865	11.7036551107521	5.26314769008203	243.518728641386	23.6843147690002	18.0503217926453	22.9980473331356	0	0	0	0	4.68180293514519	0	5.09868180830104	47.6779545748861	80.6998208121814	0	41.1807901426358	23.6843147690002	21.5448968578592	0	14.9938698391011	0	13.1516383704255	28.4391901651101	102.383362016621	0	39.8744621498135	23.6843147690002	0	28.7475591664195	0	43.4330600042112	13.1516383704255	0	11.2573794865455	91.1259825300757	0	32.6717998412532	0	76.86	0	0	0	0	36.1496857035611	44.1152396693855	5.563451491697	28.4391901651101	65.4759501229128	40.643902246264	23.6843147690002	30.2485681328829	0	0	12.7742539301541	4.08435298351629	3.3885788674825	28.4179721948805	1.90647709855547	0.805761141648206	6.54070231754676	0.176470588235294	42	0	8	0	0	0	5	1	6	8	0	8	10	0	0	0	6	6.91320000000001	162.996	4.90308998699194
CHEMBL4084162	COc1cc2cc(Cn3cc(COc4ccc5c(c4)OCO5)nn3)c3cc(OC)c(OC)cc3c2cc1OC	5.90435153554548	0.217805764191598	5.90435153554548	0.217805764191598	0.245185859622686	529.549	502.333	529.184900204	200	0	0.230803738995605	-0.492846566880216	0.492846566880216	0.230803738995605	0.743589743589744	1.41025641025641	2.15384615384615	16.6973057237497	9.9564598041616	2.17027147642125	-2.16180669255552	2.41256644990234	-2.02427392956546	6.10672842772346	0.173459215588513	1.34177635397098	1681.6943019853	26.9321461735723	22.0168515860132	22.0168515860132	19.0927125910677	12.2464881692195	12.2464881692195	8.92799499403995	8.92799499403995	6.69446999474932	6.69446999474932	4.79154711570421	4.79154711570421	-4.86	1397218505.25082	24.4752356711714	10.1273120987512	4.5392563019211	224.047835855203	33.1580406766003	18.0503217926453	34.4970709997034	6.79294230609983	0	0	0	4.68180293514519	0	5.09868180830104	5.21338509565487	69.5729178287875	6.06636706846161	41.1807901426358	33.1580406766003	21.5448968578592	0	14.9938698391011	0	13.1516383704255	35.23213247121	65.9851596058514	0	40.2465828329873	33.1580406766003	0	40.2465828329873	0	50.2260023103111	13.1516383704255	0	11.2573794865455	54.727780119306	0	21.5448968578592	0	95.32	0	0	0	13.3998242706127	52.4852672337484	27.1083483495562	0	39.1873601687169	42.5950459823827	16.3784339724175	33.1580406766003	40.8170324382679	0	0	12.6433692092065	1.72428632421237	4.62752755404399	15.5112587603926	1.87338141429411	0.961276732445387	6.5085342338039	0.241379310344828	39	0	10	0	1	1	4	1	5	10	0	10	9	0	0	0	6	4.97490000000001	143.683	4.87942606879415
CHEMBL4171706	COc1cc2ccn(CCCCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2c(OC)c1OC	12.1533792413177	-0.379703607956605	12.1533792413177	0.039814930282126	0.120311966705638	541.645	502.333	541.278800588	212	0	0.242828618149209	-0.493597930978825	0.493597930978825	0.242828618149209	0.82051282051282	1.51282051282051	2.15384615384615	16.5310043195652	10.1048959507407	2.18313139631368	-2.15110239555725	2.43273800266805	-2.1724658024616	5.91280338307798	-0.128889966750438	1.37414727172706	1207.80671212482	28.0369586591868	22.956436629976	22.956436629976	18.9982635581416	13.2376378519922	13.2376378519922	9.16960535958766	9.16960535958766	6.43707848896645	6.43707848896645	4.42718382831122	4.42718382831122	-3.92	516835852.567265	29.6332514322221	15.4818009616553	8.54128668752075	228.68864721786	28.8313400669979	5.74951183328391	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	12.841643245852	62.0814889024737	36.656853712526	33.4529753059618	33.7437792081211	28.4046706654676	0	10.0471962459126	0	57.9113293893207	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	51.3665729834081	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	11.814359458703	43.1178823331427	60.9886875605912	0	26.8094892219538	42.5950459823827	9.88388825179769	24.1547048399775	24.6728029203654	0	23.1135267452131	12.38660703276	3.32080498045832	2.20998072520579	11.3659348964997	7.69398895576545	1.38969669659814	4.84665704713412	0.448275862068966	39	3	10	0	0	0	2	1	3	8	3	10	17	0	0	0	3	5.3108	149.0259	5.11350927482752
CHEMBL4172420	COc1cc2ccn(CCCCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC	12.2625557250568	-0.381989448945423	12.2625557250568	0.05196390796439	0.120311966705638	541.645	502.333	541.278800588	212	0	0.242828618149209	-0.493519768275476	0.493519768275476	0.242828618149209	0.846153846153846	1.58974358974359	2.28205128205128	16.5310069278719	10.1048086874192	2.18329626178602	-2.15138331728704	2.43277747995115	-2.17248406371564	5.91342159350579	-0.128890118795677	1.41283569758973	1225.05671212482	28.0369586591868	22.956436629976	22.956436629976	18.9982635581416	13.2376378519922	13.2376378519922	9.1730596832816	9.1730596832816	6.41679812263672	6.41679812263672	4.45632735521228	4.45632735521228	-3.92	508730439.751619	29.6332514322221	15.4818009616553	8.54128668752075	228.68864721786	28.8313400669979	5.74951183328391	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	18.9080103143136	49.9487547655505	42.7232207809876	33.4529753059618	33.7437792081211	28.4046706654676	0	10.0471962459126	0	57.9113293893207	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	51.3665729834081	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	11.814359458703	54.5547804411101	49.5517894526237	0	26.8094892219538	42.5950459823827	9.88388825179769	24.1547048399775	24.7226752254851	0	23.2477193974242	12.4165554319011	3.28859289786074	2.13531142117867	11.3890186818779	7.61021465579831	1.3498168534304	4.8400954350436	0.448275862068966	39	3	10	0	0	0	2	1	3	8	3	10	17	0	0	0	3	5.3108	149.0259	5.67778070526608
CHEMBL4173547	COc1cc2ccn(CCCCOc3ccccc3NC(=O)CCCCCCC(=O)NO)c2c(OC)c1OC	12.4114014386812	-0.3847156797392	12.4114014386812	0.06977495110409	0.120311966705638	541.645	502.333	541.278800588	212	0	0.242828618149209	-0.492689438119094	0.492689438119094	0.242828618149209	0.82051282051282	1.53846153846154	2.23076923076923	16.5310286559704	10.1044067115565	2.18423761306248	-2.15391603853102	2.43299863169663	-2.17262750712705	5.92151058075836	-0.128889697429154	1.45463323693825	1225.05671212482	28.0369586591868	22.9564366299759	22.9564366299759	19.0151003105472	13.2436209161359	13.2436209161359	9.14138738209635	9.14138738209635	6.44899018032594	6.44899018032594	4.46978582697101	4.46978582697101	-3.92	523856882.978509	29.6332514322221	15.4818009616553	8.28081756499211	228.68864721786	28.8313400669979	5.74951183328391	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	24.9743773827752	49.9487547655505	30.9694674378425	39.1403615806453	33.7437792081211	28.4046706654676	0	10.0471962459126	0	57.9113293893207	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	51.3665729834081	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	18.235181081629	48.1339588181841	49.5517894526237	0	26.8094892219538	42.5950459823827	9.88388825179769	24.1547048399775	24.8048223602576	0	23.4260700571875	12.4581262027063	3.23856523915929	2.03405743571129	11.4106892353496	7.50004828529164	1.29517804889695	4.83244313543985	0.448275862068966	39	3	10	0	0	0	2	1	3	8	3	10	17	0	0	0	3	5.3108	149.0259	5.61978875828839
CHEMBL4163327	COc1cc2ccn(CCCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2c(OC)c1OC	12.1574206154574	-0.381687832572378	12.1574206154574	0.04592838264315	0.137361170438669	527.618	490.322	527.263150524	206	0	0.242828618149209	-0.493527788620173	0.493527788620173	0.242828618149209	0.842105263157895	1.52631578947368	2.15789473684211	16.5310194144833	10.1049016130177	2.18352341120615	-2.15195094105809	2.4324566006687	-2.1724671942357	5.91283614827137	-0.128889843264038	1.41469753859806	1191.37056416707	27.3298518780003	22.2493298487894	22.2493298487894	18.4982635581416	12.7376378519922	12.7376378519922	8.81605196899438	8.81605196899438	6.18707848896645	6.18707848896645	4.27786807925706	4.27786807925706	-3.92	317990660.034776	28.648212545661	14.7266953303009	7.78776809470636	222.323705103464	28.8313400669979	5.74951183328391	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	12.841643245852	55.6606672795477	36.656853712526	33.4529753059618	33.7437792081211	28.4046706654676	0	10.0471962459126	0	51.4905077663946	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	44.9457513604821	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	11.814359458703	43.1178823331427	54.5678659376651	0	26.8094892219538	42.5950459823827	9.88388825179769	24.1547048399775	24.6132111555097	0	23.1155665497631	12.3590257563231	3.28044487113629	2.13156300288893	11.2862367350414	6.63294245612235	1.26296001418894	4.81804945902618	0.428571428571429	38	3	10	0	0	0	2	1	3	8	3	10	16	0	0	0	3	4.9207	144.4089	5.16115090926274
CHEMBL4170093	COc1cc2ccn(CCCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC	12.2692888158543	-0.38425852390617	12.2692888158543	0.059497173326312	0.137361170438669	527.618	490.322	527.263150524	206	0	0.242828618149209	-0.493449625911564	0.493449625911564	0.242828618149209	0.868421052631579	1.60526315789474	2.28947368421053	16.5310221000854	10.1048164665497	2.18374579942418	-2.15246918217299	2.43250614211059	-2.17248677234528	5.91347529964533	-0.128889995352507	1.45690210700185	1208.62056416707	27.3298518780003	22.2493298487894	22.2493298487894	18.4982635581416	12.7376378519922	12.7376378519922	8.81950629268833	8.81950629268833	6.16679812263673	6.16679812263673	4.30701160615811	4.30701160615811	-3.92	313057187.05201	28.648212545661	14.7266953303009	7.78776809470636	222.323705103464	28.8313400669979	5.74951183328391	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	18.9080103143136	43.5279331426245	42.7232207809876	33.4529753059618	33.7437792081211	28.4046706654676	0	10.0471962459126	0	51.4905077663946	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	44.9457513604821	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	18.235181081629	48.1339588181841	43.1309678296977	0	26.8094892219538	42.5950459823827	9.88388825179769	24.1547048399775	24.664151621779	0	23.2527008653293	12.3871754916366	3.24387419450446	2.05242796966662	11.3100348168382	6.5595707311023	1.21966714972118	4.81039715942243	0.428571428571429	38	3	10	0	0	0	2	1	3	8	3	10	16	0	0	0	3	4.9207	144.4089	5.56863623584101
CHEMBL4165618	COc1cc2ccn(CCCOc3ccccc3NC(=O)CCCCCCC(=O)NO)c2c(OC)c1OC	12.4219908677057	-0.387329291916478	12.4219908677057	0.079229040610263	0.137361170438669	527.618	490.322	527.263150524	206	0	0.242828618149209	-0.492689438119094	0.492689438119094	0.242828618149209	0.842105263157895	1.55263157894737	2.23684210526316	16.5310445698137	10.1044246239123	2.18502593186364	-2.15646289302392	2.43278665089845	-2.17264577742352	5.92163108477984	-0.128889573944428	1.5027221202279	1208.62056416707	27.3298518780003	22.2493298487894	22.2493298487894	18.5151003105472	12.7436209161359	12.7436209161359	8.78783399150308	8.78783399150308	6.19899018032594	6.19899018032594	4.32047007791685	4.32047007791685	-3.92	322253054.625056	28.648212545661	14.7266953303009	7.54660073784174	222.323705103464	28.8313400669979	5.74951183328391	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	24.9743773827752	43.5279331426245	30.9694674378425	39.1403615806453	33.7437792081211	28.4046706654676	0	10.0471962459126	0	51.4905077663946	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	44.9457513604821	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	18.235181081629	54.6787152240967	36.5862114237851	0	26.8094892219538	42.5950459823827	9.88388825179769	24.1547048399775	24.7476289687064	0	23.4352646345779	12.4264329643997	3.18775293411286	1.94533233056776	11.3328829836947	6.46318579434579	1.1601317227587	4.8013876668361	0.428571428571429	38	3	10	0	0	0	2	1	3	8	3	10	16	0	0	0	3	4.9207	144.4089	5.4089353929735
CHEMBL4161779	COc1cc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2c(OC)c1OC	12.1641537062549	-0.383956907533125	12.1641537062549	0.053461648005073	0.155115226649275	513.591000000001	478.311	513.24750046	200	0	0.242828618149209	-0.492689438118824	0.492689438118824	0.242828618149209	0.864864864864865	1.54054054054054	2.16216216216216	16.5311036682285	10.1049075921358	2.18447078577488	-2.15333094778154	2.43180234446945	-2.17247204483356	5.91298181658544	-0.128889720918708	1.46003506594015	1174.95162854748	26.6227450968138	21.5422230676029	21.5422230676029	17.9982635581416	12.2376378519922	12.2376378519922	8.46249857840111	8.46249857840111	5.97591413157816	5.97591413157816	4.11479725933683	4.11479725933683	-3.92	194854364.860665	27.6640047638303	13.9805247129021	7.53158890424062	215.958762989067	28.8313400669979	12.3563937977968	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	12.841643245852	49.2398456566217	30.1120973066134	33.3908497473614	33.7437792081211	28.4046706654676	0	10.0471962459126	0	45.0696861434686	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	38.5249297375561	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	18.235181081629	54.6787152240967	30.1653898008591	0	26.8094892219538	47.1621456301741	5.31678860400633	24.1547048399775	24.5297430156533	0	23.1205480176682	12.3225080242134	3.2229643131657	2.02504431142438	11.1798390295576	5.78399558987935	1.03318627278435	4.78217142565376	0.407407407407407	37	3	10	0	0	0	2	1	3	8	3	10	15	0	0	0	3	4.5306	139.7919	5.35654732351381
CHEMBL4176214	COc1cc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2cc1OC	12.1221019545877	-0.379541077335242	12.1221019545877	0.043227656315037	0.176604907272474	483.565	450.301	483.236935776	188	0	0.242828618149209	-0.492844520680671	0.492844520680671	0.242828618149209	0.885714285714286	1.54285714285714	2.2	16.5086107825378	10.104907877274	2.0941360792992	-2.11287280915953	2.32220859999803	-2.17247160862068	5.90257365292432	-0.12888937752366	1.39663745117301	1110.2226546427	25.0453948276241	20.2113250463286	20.2113250463286	17.0327384007523	11.702615685486	11.702615685486	8.14534809340985	8.14534809340985	5.69769108334553	5.69769108334553	3.81216059695215	3.81216059695215	-3.72	77526139.9257782	25.8947576507027	13.2398416580372	7.64551075468429	204.480275645163	24.0944771131978	12.3563937977968	11.4990236665678	11.814359458703	0	0	14.7963273929209	5.4800965981212	0	0	12.841643245852	49.2398456566217	36.1784643750751	26.2810522060839	29.0069162543211	28.4046706654676	0	10.0471962459126	0	45.0696861434686	26.1432656510743	48.6614130508444	0	17.2485354998517	25.0074740635277	5.68738627468356	17.2485354998517	0	42.4151891783396	16.1338307740562	0	38.5249297375561	48.6614130508444	0	10.9029249320811	0	111.05	0	9.58907436814364	0	11.814359458703	43.9131269057713	41.6022879088266	0	19.6996916806763	48.6614130508444	9.88388825179769	19.4178418861774	18.763284738054	0	23.0593958462188	12.4011361136413	3.37870219601397	1.69028859830421	13.2662638544533	5.87014600966333	1.15866813219478	3.24544784478967	0.384615384615385	35	3	9	0	0	0	2	1	3	7	3	9	14	0	0	0	3	4.522	133.2399	5.92081875395238
CHEMBL4162183	COc1cc2ccn(CCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC	12.2798782448788	-0.386872136083448	12.2798782448788	0.068951262832485	0.155115226649275	513.591000000001	478.311	513.24750046	200	0	0.242828618149209	-0.492689438118824	0.492689438118824	0.242828618149209	0.891891891891892	1.62162162162162	2.2972972972973	16.5311067241548	10.1048247385672	2.1847963148701	-2.15416633488213	2.43187176577044	-2.1724979420191	5.91368448755588	-0.128889873589199	1.50629749162352	1192.20162854748	26.6227450968138	21.5422230676029	21.5422230676029	17.9982635581416	12.2376378519922	12.2376378519922	8.46595290209506	8.46595290209506	5.95563376524843	5.95563376524843	4.14394078623788	4.14394078623788	-3.92	191712170.587092	27.6640047638303	13.9805247129021	7.53158890424062	215.958762989067	28.8313400669979	12.3563937977968	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	18.9080103143136	37.1071115196985	36.1784643750751	33.3908497473614	33.7437792081211	28.4046706654676	0	10.0471962459126	0	45.0696861434686	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	38.5249297375561	42.5950459823827	0	10.9029249320811	0	120.28	0	9.58907436814364	0	18.235181081629	54.6787152240967	30.1653898008591	0	32.8758562904154	41.0957785617125	5.31678860400633	24.1547048399775	24.5820136940775	0	23.2618954427197	12.3483444614848	3.18030003484372	1.94006762457059	11.2048147247392	5.72440529860946	0.984996785887558	4.77316193306744	0.407407407407407	37	3	10	0	0	0	2	1	3	8	3	10	15	0	0	0	3	4.5306	139.7919	5.88605664769316
CHEMBL4163238	COc1cc2ccn(CCOc3ccccc3NC(=O)CCCCCCC(=O)NO)c2c(OC)c1OC	12.4381993251283	-0.3903640266756	12.4381993251283	0.091357832783698	0.155115226649275	513.591000000001	478.311	513.24750046	200	0	0.242828618149209	-0.492689438118824	0.492689438118824	0.242828618149209	0.864864864864865	1.56756756756757	2.24324324324324	16.5311328071148	10.1044435750399	2.18669619565471	-2.16022260472883	2.43227297032752	-2.17271965983314	5.92203722600372	-0.128889450657162	1.55679964646858	1192.20162854748	26.6227450968138	21.5422230676029	21.5422230676029	18.0151003105473	12.2436209161359	12.2436209161359	8.43428060090981	8.43428060090981	5.98782582293765	5.98782582293765	4.15739925799662	4.15739925799662	-3.92	197546528.549758	27.6640047638303	13.9805247129021	7.29468686882496	215.958762989067	28.8313400669979	12.3563937977968	11.4990236665678	17.5638712919869	0	0	14.7963273929209	5.4800965981212	0	0	24.9743773827752	37.1071115196985	24.4247110319299	39.078236022045	33.7437792081211	28.4046706654676	0	10.0471962459126	0	45.0696861434686	33.2530631923519	42.5950459823827	0	22.9980473331356	29.7443370173277	5.68738627468356	22.9980473331356	0	49.5249867196172	16.1338307740562	0	38.5249297375561	42.5950459823827	0	10.9029249320811	0	120.28	5.90717972935151	9.58907436814364	0	12.3280013522775	61.0995368470227	23.7445681779331	0	26.8094892219538	47.1621456301741	5.31678860400633	24.1547048399775	24.6671731942915	0	23.4505799000828	12.3845335634016	3.11530364497831	1.82514755073821	11.229700196255	5.64695998365213	0.918162738269481	4.76243922833089	0.407407407407407	37	3	10	0	0	0	2	1	3	8	3	10	15	0	0	0	3	4.5306	139.7919	5.2518119729938
CHEMBL707	COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC	12.9913966276757	-0.651427246076486	12.9913966276757	0.083399831864423	0.633464073435693	451.483	426.283	451.1855689	172	0	0.266891480403766	-0.492842072251982	0.492842072251982	0.266891480403766	1.03030303030303	1.72727272727273	2.45454545454545	16.5754482723836	10.1725469636355	2.32819079513763	-2.36797335678579	2.34333242975782	-2.54008872743805	5.91468766215438	-0.14105360785506	1.28314938671799	1195.32082180405	22.9490185104468	18.4844318937689	18.4844318937689	16.0672132433629	10.6856959198673	10.6856959198673	7.80975406551363	7.80975406551363	5.87695304709529	5.87695304709529	4.07972208110518	4.07972208110518	-3.95	45997301.0682881	20.9251673643519	8.53079255082033	3.87910952256495	190.357535597191	34.4809387540633	12.4247447423479	22.9980473331356	12.0523056687348	5.90717972935151	0	4.79453718407182	4.98397852094721	4.98397852094721	0	12.1327341369232	18.1991012053848	37.6316169065767	19.7362958001713	23.741988999272	28.5763067202541	0	14.8678667727449	0	6.1039663877483	57.639079878731	36.3982024107697	0	22.9980473331356	29.5810290232129	11.7662020588215	22.9980473331356	0	73.884515560563	4.79453718407182	0	0	36.3982024107697	0	10.9029249320811	0	112.27	6.1039663877483	4.79453718407182	0	12.5140616938644	71.8461999476885	0	0	37.3186060187904	23.0990109362353	9.96795704189442	24.6811192923624	22.2918062995005	0	25.9659119921741	0.694390980384362	6.88847489403128	3.18356441105667	10.9196600767528	-0.651427246076486	2.39792439784909	3.14302752766099	0.347826086956522	33	2	10	0	2	2	2	1	3	9	1	10	4	0	1	1	5	1.7178	122.2004	4.57024771999759
CHEMBL369199	COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CCN(C)CC1)CC4)CCc1cc(OCCCN)ccc1-3	13.7788608468197	0.091006808793172	13.7788608468197	0.091006808793172	0.432271067101928	545.684000000001	506.372	545.300204728	212	0	0.240798335271416	-0.493539370033764	0.493539370033764	0.240798335271416	1	1.825	2.575	16.5092030685272	9.82545319347314	2.34214294253139	-2.36364426988742	2.49447038729666	-2.4936808171897	6.10168825341652	-0.11971308149241	1.4221825900634	1433.47341288592	27.8023896615753	23.793880264042	23.793880264042	19.5159016483467	14.2985216727903	14.2985216727903	10.95676887045	10.95676887045	8.51232022460866	8.51232022460866	6.35343716608957	6.35343716608957	-3.4	1543338727.73559	26.8036797337278	11.2315778377467	4.75880882417438	235.332939704188	29.7440758002633	5.74951183328391	11.4990236665678	5.90717972935151	0	0	9.6944469149223	4.98397852094721	0	0	0	74.1651705607696	49.7398248041863	44.2692484401288	19.005126045472	22.4974909361161	0	14.7837979826482	5.73366747716219	25.683286491704	78.5873536019837	40.9558227489374	0	28.5059149863972	24.8441660694128	5.68738627468356	17.2485354998517	0	94.3784215831329	24.0570020528498	0	23.111176098017	24.2654682738464	0	22.1603044186265	0	93.39	0	4.79453718407182	0	5.90717972935151	37.7401748488185	85.4595146419483	16.690354475091	14.2195950825551	17.0326438677737	28.9802255813014	24.9282348595095	17.593159436446	0	25.4557055039468	1.01348660466466	13.2100393952949	2.14958485058196	8.2570974036316	3.4389366025219	5.97515577539913	5.40683442751312	0.483870967741936	40	2	9	1	2	3	2	1	3	8	1	9	8	0	1	1	6	2.8817	156.8514	8.29242982390206
CHEMBL176635	COc1cc2nc3c(c4c2c(c1OC)N(C(C)=O)CC4)CCc1cc(OCCCN2CCN(C)CC2)ccc1-3	12.5802637344991	-0.006822825734413	12.5802637344991	0.006822825734413	0.428848040104245	530.669000000001	492.365	530.289305696	206	0	0.223495705433367	-0.493539065006575	0.493539065006575	0.223495705433367	0.974358974358974	1.7948717948718	2.53846153846154	16.5091906963405	9.82569597107531	2.32505465501986	-2.33235884951415	2.49347444559219	-2.44390787400493	6.09232289792175	-0.116126466772143	1.28876862173999	1413.94480285165	27.0952828803888	23.5094232136658	23.5094232136658	18.9778968458859	14.0367199917332	14.0367199917332	10.8588661432729	10.8588661432729	8.50272747160077	8.50272747160077	6.41260375044927	6.41260375044927	-3.36	918935273.462116	25.8932201314403	10.6603502133792	4.69697975993431	229.993049007175	28.9103180539516	5.74951183328391	11.4990236665678	5.90717972935151	0	0	4.79453718407182	4.98397852094721	0	0	0	67.620414154857	63.2083184097895	37.7244920342163	19.005126045472	22.4974909361161	0	14.7837979826482	0	32.6070236913947	72.0425971960711	40.9558227489374	0	28.5059149863972	19.1104985922506	5.68738627468356	17.2485354998517	0	87.8336651772203	24.0570020528498	0	30.0349132977076	24.2654682738464	0	22.1603044186265	0	67.37	0	4.79453718407182	0	5.90717972935151	18.0437800724804	93.0477015206768	22.253805966788	26.0432420130962	6.06636706846161	35.046592649763	19.1945673823474	17.6134502643279	0	24.4736771456683	1.01074436458233	7.65891146025245	2.10421959061751	8.3889336696953	3.69452347569175	8.61550661135335	5.44003341781108	0.483870967741936	39	0	8	1	2	3	2	1	3	7	0	8	7	0	1	1	6	3.9429	153.471	7.95078197732982
CHEMBL176388	COc1cc2nc3c(c4c2c(c1OC)NCC4)CCc1cc(OCCCN2CCN(C)CC2)ccc1-3	6.17186620635252	0.712180048268475	6.17186620635252	0.712180048268475	0.504638799011177	488.632	452.344	488.278741012	190	0	0.184251081698419	-0.493539065006575	0.493539065006575	0.184251081698419	0.972222222222222	1.83333333333333	2.63888888888889	16.508947385789	9.82919372694859	2.28112533848249	-2.31776984252526	2.47305970999073	-2.44390766373655	6.02374903112717	0.145255835376355	1.24435454726837	1283.72991138622	24.6476891231961	21.653961327702	21.653961327702	17.65652964084	13.1727078755777	13.1727078755777	10.1413800422783	10.1413800422783	7.96924852914681	7.96924852914681	6.01254797965109	6.01254797965109	-3.03	262781972.74644	23.3734610304949	9.78846141381861	4.1400427062874	212.891671191743	29.3271969271074	5.74951183328391	11.4990236665678	0	0	0	0	4.98397852094721	0	0	0	67.620414154857	56.2845812100989	37.7244920342163	14.2105888614001	16.5903112067646	0	14.7837979826482	0	25.683286491704	72.459476069227	40.9558227489374	0	28.5059149863972	19.5273774654065	5.68738627468356	17.2485354998517	0	81.9264854478688	19.262464868778	0	23.111176098017	24.2654682738464	0	22.1603044186265	0	59.09	0	0	0	0	5.74951183328391	99.9557455454085	27.6400301812528	14.2195950825551	6.06636706846161	40.3633812537693	19.1945673823474	17.529283493795	0	10.1209387480045	4.71689313622572	8.41930091078575	2.44266278672229	8.56341978284529	4.06367964448735	7.39778697197026	5.57936785849717	0.482758620689655	36	1	7	1	2	3	2	1	3	7	1	7	7	0	1	1	6	4.0019	143.9337	7.70114692359029
CHEMBL515401	COc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OC	13.6874756401124	-0.470816808919262	13.6874756401124	0.061075436474968	0.582351051876536	357.772	344.668	357.068032556	126	0	0.162413621028399	-0.492843106418762	0.492843106418762	0.162413621028399	1	1.76	2.52	35.495691967497	10.0487699750321	2.15798708243424	-2.10372053383909	2.37592333112974	-1.93813811499584	6.31306630894691	0.355519009817331	2.02624051979364	1110.56803077817	17.5516772849483	13.4309543330839	14.1868832791023	12.1177235005798	7.45307206534323	7.83103653835246	5.46086718656628	5.86806731330688	4.11839955736932	4.40804601903388	2.91039067784651	3.0740540955235	-2.86	805781.979036612	15.6551428848093	5.89471127403277	2.45721995332296	146.926059089554	14.4577044285473	12.1445409158104	11.4990236665678	0	0	0	0	14.3583720895692	0	0	11.6009398902325	18.1991012053848	34.1158112783175	30.4528571087611	13.8641409552749	33.4067897543946	0	14.9519355628416	0	0	14.2195950825551	47.6294860750113	0	22.7564031531133	9.4737259076001	4.39041504767482	11.4990236665678	11.6009398902325	29.1715306453967	0	5.8172208410459	0	36.7896319202241	5.02263331374133	33.0632293507076	0	60.03	5.8172208410459	4.39041504767482	0	5.02263331374133	28.2263530966488	16.3358999206266	12.3936871432262	32.5491727910914	6.06636706846161	14.9519355628416	21.0746657978326	24.3907628693241	5.95131520662545	11.7782879381176	1.63300353024334	2.85254196586042	0.694609406685676	6.57858466483301	3.25641258818342	0	3.14225960790473	0.111111111111111	25	1	5	0	0	0	2	2	4	4	1	7	3	0	0	0	4	4.5878	94.9027	6.1157712303674
CHEMBL474524	COc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCCN1CCOCC1	13.8988921706198	-0.469801806226476	13.8988921706198	0.062658571183181	0.395294426611032	470.932000000001	446.74	470.152096528	172	0	0.162430935603729	-0.492785980265692	0.492785980265692	0.162430935603729	1.12121212121212	1.96969696969697	2.78787878787879	35.4956923968656	10.0483926985501	2.168565970723	-2.25947726442785	2.37948962030755	-2.36788786010853	6.31308991333545	0.035732651220276	1.45079097273376	1289.92052573818	22.7858818036303	18.2361636873535	18.992092633372	16.1353615907848	10.8595324767143	11.2374969497235	7.91277136665263	8.31997149339323	5.8784346129398	6.16808107460436	4.15872150596887	4.32238492364586	-2.94	55674698.4596804	21.8821962624073	9.50639499807968	4.461676176271	194.983259522114	19.1945673823474	12.1445409158104	11.4990236665678	0	0	0	4.89990973085048	14.3583720895692	0	0	11.6009398902325	24.6199228283108	53.7500804960552	43.1637054610223	18.601003909075	33.4067897543946	0	19.8518452936921	0	6.42082162292601	46.564712652554	47.6294860750113	0	22.7564031531133	9.4737259076001	4.39041504767482	11.4990236665678	11.6009398902325	66.4165579462461	4.73686295380005	5.8172208410459	6.42082162292601	36.7896319202241	5.02263331374133	33.0632293507076	0	72.5	5.8172208410459	4.39041504767482	0	5.02263331374133	29.3165343435454	61.1214554079324	12.3936871432262	19.3730081813522	12.1327341369232	19.8518452936921	25.8115287516327	30.9543442243603	6.04552524415818	14.4098440084577	1.65342178511607	2.87899474915355	0.775115150119203	6.74668535676531	4.19949238039446	5.00317562996609	1.61117924928694	0.333333333333333	33	1	7	0	1	1	2	2	4	6	1	9	7	0	1	1	5	4.6803	125.7217	6.30980391997149
CHEMBL4172066	COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/C(C)C	12.3762401305538	-0.191604053530911	12.3762401305538	0.191604053530911	0.616651987673821	402.498	376.29	402.205576072	154	0	0.247650895046425	-0.494495660724031	0.494495660724031	0.247650895046425	1.23333333333333	2.06666666666667	2.86666666666667	16.466471408751	10.0109217630393	2.21603838082431	-2.30698127873215	2.38013561715731	-2.2517510602767	6.03416461257486	-0.111493638096881	1.78441463001919	1107.55628138319	21.087211190881	17.5529604028835	17.5529604028835	14.5628819457134	10.2391958552417	10.2391958552417	7.74320461877262	7.74320461877262	5.19184134667778	5.19184134667778	3.75981373439719	3.75981373439719	-3.41	7582910.96154002	19.8869864936834	8.53045238565283	3.98627645528135	176.148207960804	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	42.5317550274675	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	5.91790604616139	26.6891176452333	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	5.91790604616139	25.8317475140042	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	17.3548041541289	36.1071873616807	11.2508377663806	19.513137722876	32.0562286431384	44.4501236505977	4.73686295380005	5.5086966648204	0	23.6605793971374	3.80672451079197	3.8627499494666	1.51111557844384	12.1724292816412	7.11792110219704	4.93938474970509	1.58706543246316	0.291666666666667	30	1	6	0	1	1	2	1	3	5	1	6	5	0	0	0	4	4.87340000000001	120.4667	5.07417242537526
CHEMBL4176787	COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN(C)C	12.4347662076513	-0.207205905382763	12.4347662076513	0.207205905382763	0.615777298969384	417.513	390.297	417.216475104	160	0	0.247689194518914	-0.494495660724001	0.494495660724001	0.247689194518914	1.25806451612903	2.09677419354839	2.90322580645161	16.4664748079607	10.0109449782142	2.2160056754426	-2.30697941142406	2.37999051855917	-2.25177612825327	6.03418062666684	-0.111481053376897	1.73211742996782	1126.15279502268	21.7943179720676	18.1299305103804	18.1299305103804	15.0628819457134	10.3700652310097	10.3700652310097	7.80468316695066	7.80468316695066	5.2991248795599	5.2991248795599	3.85052863804764	3.85052863804764	-3.45	12202880.5983883	20.8078986984391	9.13839688337435	4.51236255543782	181.908041631007	19.8534710195073	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	44.6331728398266	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	12.841643245852	44.5113526533139	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	55.0697008205535	11.2153588069978	0	11.984273114623	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	17.98165451388	36.1071873616807	17.3268578732144	13.4371176160421	37.204007939962	44.4501236505977	4.73686295380005	5.51757397963522	0	25.7119244091505	3.80142151150584	3.84467870235717	1.18539205226525	12.1624436202991	7.05017802087129	1.56820831352241	5.49151272372655	0.291666666666667	31	1	7	0	1	1	2	1	3	6	1	7	6	0	0	0	4	3.779	124.1827	5.75696195131371
CHEMBL4162066	COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCC(CO)CC1	12.7602726814632	-0.208692793347826	12.7602726814632	0.208692793347826	0.488288636827104	487.604	454.34	487.258339916	188	0	0.247689197742152	-0.494495660724001	0.494495660724001	0.247689197742152	1.19444444444444	2.02777777777778	2.83333333333333	16.4665001137947	9.97892360980157	2.22035782653736	-2.30708405374567	2.38074348825149	-2.34402709427665	6.03426610170253	-0.111486801226304	1.35909083045417	1253.1637718824	24.9072021471899	20.6900282810027	20.6900282810027	17.65652964084	12.6490662094519	12.6490662094519	9.46899788697604	9.46899788697604	7.15752529009268	7.15752529009268	5.14036740705246	5.14036740705246	-3.49	214659074.895129	24.2153142803857	11.054770188417	5.19573593408786	211.15621268726	20.0600886834976	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	62.3868909783108	42.9123924407819	18.3138845335774	14.6379275327126	34.0027399886347	0	14.8678667727449	5.91790604616139	25.683286491704	50.1124034642976	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	65.7772790263778	11.2153588069978	5.91790604616139	24.825916360475	54.877562699202	0	10.9029249320811	0	90.82	0	9.90106457891253	0	12.5140616938644	23.8995605600414	67.7257296940414	5.563451491697	19.513137722876	18.2087542437571	49.3500333814481	4.73686295380005	5.57475734465699	0	26.4082522201265	13.1460221557554	3.82302377649241	1.57587148699657	12.1801319764353	9.13872353002149	3.7309494338273	1.58893474235472	0.392857142857143	36	2	8	0	2	2	2	1	3	7	2	8	7	0	1	1	5	3.9217	141.8785	5.14569395819892
CHEMBL4173430	COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCC1	12.6270493709166	-0.17262540651655	12.6270493709166	0.17262540651655	0.572625177579247	443.551	414.319	443.232125168	170	0	0.24768919774213	-0.494495660724001	0.494495660724001	0.24768919774213	1.12121212121212	1.96969696969697	2.81818181818182	16.4664781437082	10.0109446126117	2.21727962318159	-2.30698195286096	2.38034503961945	-2.25181628699557	6.03423791962933	-0.111483589907458	1.44966397526952	1186.51584209829	22.6227450968137	18.9583576351266	18.9583576351266	16.2246779882618	11.6080935720435	11.6080935720435	8.55015480935347	8.55015480935347	6.39085869568747	6.39085869568747	4.75397930382971	4.75397930382971	-3.45	65846708.4635774	21.3985655460076	9.58403247011005	4.54400754475855	193.632094706271	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	56.4689849321494	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	25.683286491704	43.5055214997846	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	54.0638696670242	11.2153588069978	0	24.825916360475	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	11.4368981079675	55.7414565794184	24.0924810122326	19.513137722876	18.2087542437571	49.3500333814481	4.73686295380005	5.56063183087489	0	26.3275721352035	3.86583449570778	3.88919956865258	1.24623084110187	12.2366680938834	9.71368363281106	3.89329600854942	1.6002167265488	0.346153846153846	33	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	4.31320000000001	131.3027	5.7594507517174
CHEMBL4165507	COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCCC1	12.6949506054845	-0.170021239849883	12.6949506054845	0.170021239849883	0.541124991341577	457.578	426.33	457.247775232	176	0	0.247689197742129	-0.494495660724001	0.494495660724001	0.247689197742129	1.08823529411765	1.94117647058824	2.79411764705882	16.4664791637193	10.0109428025433	2.21726673026454	-2.30699855002678	2.38043127385991	-2.29357823632024	6.03424529458293	-0.111485556754608	1.42026346377581	1202.84475750944	23.3298518780003	19.6654644163131	19.6654644163131	16.7246779882618	12.1080935720435	12.1080935720435	8.90370819994674	8.90370819994674	6.64085869568747	6.64085869568747	4.93075599912635	4.93075599912635	-3.45	87443043.6912667	22.3475584368802	10.2185962956639	4.74896110072261	199.997036820668	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	30.6959429351447	56.4689849321494	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	32.1041081146301	43.5055214997846	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	54.0638696670242	11.2153588069978	0	31.246737983401	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	11.4368981079675	55.7414565794184	30.5133026351586	19.513137722876	18.2087542437571	49.3500333814481	4.73686295380005	5.57452071976378	0	26.4445805126285	3.87933758212754	3.89324421102054	1.25119861153074	12.2512290899996	11.0427512912827	3.89329600854942	1.60317530643045	0.37037037037037	34	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	4.7033	135.9197	5.23807216157947
CHEMBL4169983	COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCN(C)CC1	12.7387777659783	-0.181948966187332	12.7387777659783	0.181948966187332	0.550933007133347	472.593	440.337	472.258674264	182	0	0.247689197800774	-0.494495660724001	0.494495660724001	0.247689197800774	1.11428571428571	1.94285714285714	2.77142857142857	16.4664831959802	10.0109438796074	2.21804604019943	-2.3097387744565	2.38033387949129	-2.43863273541323	6.03425916676408	-0.111486594702927	1.39034038835965	1235.56862338364	24.2000953660034	20.4055712306265	20.4055712306265	17.1185248383792	12.1877626995771	12.1877626995771	9.14632395345053	9.14632395345053	6.78807229118742	6.78807229118742	4.8192263781667	4.8192263781667	-3.49	124412741.841299	23.2611656395789	10.414199418946	5.13265490345608	205.756870490871	19.8534710195073	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	37.5855008571494	62.4845360999193	18.3138845335774	9.53140013787187	34.0027399886347	0	19.7677765035954	0	12.841643245852	63.642706294287	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	79.1009641923771	11.2153588069978	0	11.984273114623	54.877562699202	0	10.9029249320811	0	73.83	0	4.79453718407182	0	5.90717972935151	11.4368981079675	68.8309693912435	11.2508377663806	19.513137722876	18.2087542437571	61.2976150949758	4.73686295380005	5.57992423718652	0	28.7772277204676	3.87272013381137	3.8741992968371	1.22816457881976	12.2366680938834	7.23406494200047	5.79317169853767	3.73719263178942	0.37037037037037	35	1	8	0	2	2	2	1	3	7	1	8	6	0	1	1	5	3.4648	139.5657	5.20342566678957
CHEMBL4161945	COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)C=C(C)C	12.2926290194427	-0.190400349827207	12.2926290194427	0.190400349827207	0.660343449568153	388.471	364.279	388.189926008	148	0	0.24789553058833	-0.494495660719812	0.494495660719812	0.24789553058833	1.20689655172414	2.03448275862069	2.82758620689655	16.4664705612124	10.0109251331749	2.21602946783398	-2.30698903787188	2.3801508975272	-2.25176084840311	6.03636796298875	-0.111505021675853	1.83340113580251	1103.22818740163	20.3801044096945	16.8982598645043	16.8982598645043	14.0628819457134	9.70650378479058	9.70650378479058	7.36175876300682	7.36175876300682	4.97911089061817	4.97911089061817	3.73657383482178	3.73657383482178	-3.41	4493217.80696858	18.9303669566513	7.91109445409368	3.78352696509425	169.783265846407	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	23.7722057354541	44.3853032738535	29.7607540703564	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	26.6891176452333	23.8712522820469	59.9380986141343	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	25.8317475140042	54.3746471224374	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	41.6802918917499	11.2508377663806	19.513137722876	25.9802085363045	44.4501236505977	4.73686295380005	5.49148318220513	0	23.5562561137989	3.79252157344419	4.78793291535803	1.21165209306353	12.1579054537744	5.26293299531249	4.65527235992163	1.5840433131216	0.260869565217391	29	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	4.6274	115.9197	5.21253952548159
CHEMBL4177475	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/C(C)C	12.3307855850993	-0.193270720197578	12.3307855850993	0.193270720197578	0.652767507068852	388.471	364.279	388.189926008	148	0	0.247650895046425	-0.494495660724031	0.494495660724031	0.247650895046425	1.24137931034483	2.06896551724138	2.86206896551724	16.4664704158867	10.1339166807065	2.23146812735485	-2.20406114719816	2.38579861520397	-2.15555162043155	6.03467879093668	-0.111493464860645	1.76870212785008	1091.42805113093	20.3801044096945	16.845853621697	16.845853621697	14.0628819457134	9.73919585524168	9.73919585524168	7.38965122817935	7.38965122817935	4.96875416724771	4.96875416724771	3.56444731036955	3.56444731036955	-3.41	5532059.96427041	18.9303669566513	7.91109445409368	3.78352696509425	169.783265846407	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	38.1225957116	36.1109334045415	23.6847339635225	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	5.91790604616139	20.2682960223073	23.8712522820469	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	5.91790604616139	19.4109258910782	54.877562699202	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	17.3548041541289	35.3737520134382	5.563451491697	19.513137722876	38.1225957116	38.3837565821361	4.73686295380005	5.4886966648204	0	23.5187706850162	3.78974920215	3.83591108892238	1.50171082523567	12.0866349222307	5.95344033130729	4.9088197459258	1.5829332010582	0.260869565217391	29	1	6	0	1	1	2	1	3	5	1	6	5	0	0	0	4	4.4833	115.8497	5.18508681872493
CHEMBL4172792	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN(C)C	12.3893116621968	-0.20887257204943	12.3893116621968	0.20887257204943	0.63646501066721	403.486	378.286	403.20082504	154	0	0.247689194518914	-0.494495660724001	0.494495660724001	0.247689194518914	1.26666666666667	2.1	2.9	16.4664738123689	10.1364885632237	2.23144951729121	-2.20406720231004	2.38566763820438	-2.15736075166664	6.03469459529876	-0.111480879211246	1.7143886231062	1109.94381593675	21.087211190881	17.4228237291938	17.4228237291938	14.5628819457134	9.87006523100972	9.87006523100972	7.45112977635739	7.45112977635739	5.07603770012984	5.07603770012984	3.65516221402	3.65516221402	-3.45	8900109.38149126	19.8486678347806	8.50540050345139	3.97172820095082	175.543099516611	19.8534710195073	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	24.2751213122187	38.2123512169006	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	6.42082162292601	44.5113526533139	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	55.0697008205535	11.2153588069978	0	5.563451491697	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	17.98165451388	35.3737520134382	11.6394715985309	13.4371176160421	43.2703750084236	38.3837565821361	4.73686295380005	5.49757397963522	0	25.5675646766212	3.78444620286386	3.81783984181295	1.17500110576319	12.0766492608886	5.88857686731171	1.54274535055945	5.48293604787715	0.260869565217391	30	1	7	0	1	1	2	1	3	6	1	7	6	0	0	0	4	3.3889	119.5657	5.65955588515988
CHEMBL4172718	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCC(CO)CC1	12.7148181360086	-0.210359460014493	12.7148181360086	0.210359460014493	0.507471482686442	473.577	442.329	473.242689852	182	0	0.247689197742152	-0.494495660724001	0.494495660724001	0.247689197742152	1.2	2.02857142857143	2.82857142857143	16.4664990976653	9.97892648075372	2.23443517543653	-2.2949878121835	2.38636022178744	-2.34402452239886	6.03478040177259	-0.111486627780561	1.34294100562529	1236.71387041136	24.2000953660034	19.9829214998161	19.9829214998161	17.15652964084	12.1490662094519	12.1490662094519	9.11544449638277	9.11544449638277	6.93443811066261	6.93443811066261	4.94500098302482	4.94500098302482	-3.49	156076301.557427	23.2611656395789	10.414199418946	4.98810070523526	204.791270572864	20.0600886834976	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	55.9660693553848	42.9123924407819	18.3138845335774	14.6379275327126	34.0027399886347	0	14.8678667727449	5.91790604616139	19.262464868778	50.1124034642976	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	65.7772790263778	11.2153588069978	5.91790604616139	18.405094737549	54.877562699202	0	10.9029249320811	0	90.82	0	9.90106457891253	0	12.5140616938644	23.8995605600414	61.3049080711154	5.563451491697	19.513137722876	24.2751213122187	43.2836663129865	4.73686295380005	5.55475734465699	0	26.2638924875971	13.1165814731523	3.79618491594819	1.56605724176325	12.0943376170248	7.98456660470994	3.70548647086434	1.58480251094977	0.37037037037037	35	2	8	0	2	2	2	1	3	7	2	8	7	0	1	1	5	3.5316	137.2615	5.57675412606319
CHEMBL4165894	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCC1	12.5815948254621	-0.174292073183217	12.5815948254621	0.174292073183217	0.599110943564029	429.524	402.308	429.216475104	164	0	0.24768919774213	-0.494495660724001	0.494495660724001	0.24768919774213	1.15625	2	2.84375	16.4664771454182	10.1364686908738	2.23241570500957	-2.2041612853842	2.38599472958981	-2.19046494759556	6.03475198458033	-0.11148341607188	1.43469980580075	1170.20605114188	21.9156383156272	18.25125085394	18.25125085394	15.7246779882618	11.1080935720435	11.1080935720435	8.1966014187602	8.1966014187602	6.1677715162574	6.1677715162574	4.55861287980208	4.55861287980208	-3.45	42597071.2875456	20.4525438826242	8.9621309103663	4.03367536092245	187.267152591875	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	50.0481633092234	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	19.262464868778	43.5055214997846	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	54.0638696670242	11.2153588069978	0	18.405094737549	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	11.4368981079675	49.3206349564924	24.0924810122326	19.513137722876	24.2751213122187	43.2836663129865	4.73686295380005	5.54063183087489	0	26.1832124026741	3.84885918706581	3.86236070810836	1.23583989459982	12.150873734473	8.54763803480703	3.86783304558645	1.59608449514384	0.32	32	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	3.9231	126.6857	5.58169870868025
CHEMBL4161396	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCCC1	12.64949606003	-0.17168790651655	12.64949606003	0.17168790651655	0.572625177579247	443.551	414.319	443.232125168	170	0	0.247689197742129	-0.494495660724001	0.494495660724001	0.247689197742129	1.12121212121212	1.96969696969697	2.81818181818182	16.4664781646001	10.1291904610727	2.23242287564883	-2.24268911487804	2.38607482281677	-2.29355193972053	6.03475944611405	-0.111485383000737	1.40477480691785	1186.51584209829	22.6227450968137	18.9583576351266	18.9583576351266	16.2246779882618	11.6080935720435	11.6080935720435	8.55015480935347	8.55015480935347	6.4177715162574	6.4177715162574	4.73538957509871	4.73538957509871	-3.45	63635945.7989283	21.3985655460076	9.58403247011005	4.54400754475855	193.632094706271	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	30.6959429351447	50.0481633092234	36.305510476269	18.3138845335774	9.53140013787187	34.0027399886347	0	14.8678667727449	0	25.683286491704	43.5055214997846	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	54.0638696670242	11.2153588069978	0	24.825916360475	54.877562699202	0	10.9029249320811	0	70.59	0	4.79453718407182	0	5.90717972935151	11.4368981079675	49.3206349564924	30.5133026351586	19.513137722876	24.2751213122187	43.2836663129865	4.73686295380005	5.55452071976378	0	26.3002207800992	3.86236227348556	3.86640535047632	1.24080766502869	12.1654347305892	9.87670569327868	3.86783304558645	1.5990430750255	0.346153846153846	33	1	7	0	2	2	2	1	3	6	1	7	6	0	1	1	5	4.3132	131.3027	5.37882371822496
CHEMBL4169323	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCN(C)CC1	12.6933232205238	-0.183615632853999	12.6933232205238	0.183615632853999	0.569283370918957	458.566	428.326	458.2430242	176	0	0.247689197800774	-0.494495660724001	0.494495660724001	0.247689197800774	1.11764705882353	1.94117647058824	2.76470588235294	16.4664821935871	10.1363997495748	2.23297906331147	-2.30931947811339	2.38598670959769	-2.43863260630004	6.03477339670773	-0.111486421061731	1.37448065158336	1219.13644174238	23.4929885848168	19.69846444944	19.69846444944	16.6185248383792	11.6877626995771	11.6877626995771	8.79277056285726	8.79277056285726	6.56498511175736	6.56498511175736	4.62385995413906	4.62385995413906	-3.49	90530665.1610723	22.3095447462051	9.78538216268574	4.59695722945281	199.391928376475	19.8534710195073	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	31.1646792342234	62.4845360999193	18.3138845335774	9.53140013787187	34.0027399886347	0	19.7677765035954	0	6.42082162292601	63.642706294287	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	79.1009641923771	11.2153588069978	0	5.563451491697	54.877562699202	0	10.9029249320811	0	73.83	0	4.79453718407182	0	5.90717972935151	11.4368981079675	68.0975340430011	5.563451491697	19.513137722876	24.2751213122187	55.2312480265142	4.73686295380005	5.55992423718652	0	28.631137884132	3.85574482516939	3.84736043629288	1.2177736323177	12.150873734473	6.07129265767922	5.7677087355747	3.73151719050792	0.346153846153846	34	1	8	0	2	2	2	1	3	7	1	8	6	0	1	1	5	3.0747	134.9487	5.03715731879876
CHEMBL4164812	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCOCC1	12.6248047020053	-0.20293790651655	12.6248047020053	0.20293790651655	0.584035260903309	445.523	418.307	445.211389724	170	0	0.247689197845992	-0.494495660724001	0.494495660724001	0.247689197845992	1.18181818181818	2.03030303030303	2.87878787878788	16.4780290113862	10.1364320407719	2.23244336338501	-2.24528515138376	2.38592311809147	-2.35811658286101	6.03475640325872	-0.111486568485411	1.40477480691785	1189.87598252343	22.6227450968137	18.6594991444039	18.6594991444039	16.2246779882618	11.1854438412331	11.1854438412331	8.10186707326944	8.10186707326944	6.07279307067043	6.07279307067043	4.37715289378885	4.37715289378885	-3.49	63635945.7989283	21.3606659556633	9.55890922165031	4.52942191574648	192.380697821382	19.6904242424569	17.8946946858835	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	24.1170072515462	49.3950232880941	31.5276484626032	14.2682630916719	34.0027399886347	0	14.8678667727449	0	6.42082162292601	56.7192854288105	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	67.27763359605	15.9522217607979	0	5.563451491697	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	5.90717972935151	11.4368981079675	68.2217851602018	5.563451491697	19.513137722876	24.2751213122187	43.2836663129865	9.4737259076001	10.9007908971896	0	26.1199171771765	3.82378202657198	3.81786964206081	1.18119441988223	12.1071907461245	5.98821780825416	4.8071618605747	1.58720875549887	0.32	33	1	8	0	2	2	2	1	3	7	1	8	6	0	1	1	5	3.1595	128.2707	5.08144546944973
CHEMBL4162727	COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)C=C(C)C	12.2471744739881	-0.192067016493874	12.2471744739881	0.192067016493874	0.692126690109687	374.444	352.268	374.174275944	142	0	0.24789553058833	-0.494495660719812	0.494495660719812	0.24789553058833	1.21428571428571	2.03571428571429	2.82142857142857	16.4664695691124	10.1354390074628	2.23145319361835	-2.2041330017133	2.38581054241624	-2.15568551369465	6.0368575802184	-0.111504845874527	1.82001037858488	1087.08696946913	19.6729976285079	16.1911530833177	16.1911530833177	13.5628819457134	9.20650378479058	9.20650378479058	7.00820537241355	7.00820537241355	4.75602371118811	4.75602371118811	3.54120741079414	3.54120741079414	-3.41	3280577.10135938	17.9767429944584	7.30671722361247	3.28807812390854	163.418323732011	14.9535612886569	17.8946946858835	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	23.7722057354541	37.9644816509275	29.7607540703564	18.3138845335774	9.53140013787187	34.0027399886347	0	9.96795704189442	0	20.2682960223073	23.8712522820469	59.9380986141343	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	11.2153588069978	0	19.4109258910782	54.3746471224374	0	10.9029249320811	0	67.35	0	4.79453718407182	0	5.90717972935151	11.4368981079675	40.9468565435075	5.563451491697	19.513137722876	32.0465756047661	38.3837565821361	4.73686295380005	5.47148318220513	0	23.4144474016777	3.77554626480222	4.7599366474064	1.20126114656147	12.072111094364	4.10141094407103	4.62389223719536	1.57991108171664	0.227272727272727	28	1	6	0	1	1	2	1	3	5	1	6	4	0	0	0	4	4.2373	111.3027	5.10568393731556
CHEMBL2409813	COc1cc2ncnc(NCCc3ccccc3F)c2c(OC)c1OC	13.7653906062724	-0.216822467355476	13.7653906062724	0.216822467355476	0.698655420193598	357.385	337.225	357.14886972	136	0	0.203709062538317	-0.492631226940968	0.492631226940968	0.203709062538317	1	1.76923076923077	2.46153846153846	19.1421919237617	10.1211478290034	2.19474407382067	-2.16199135606271	2.44198162163367	-2.08640539590147	5.97718300138567	0.326885987271402	1.94262926494534	917.915088320869	18.5182970901287	14.8754517129116	14.8754517129116	12.6894018078518	8.10151823815208	8.10151823815208	5.52991146253264	5.52991146253264	4.07427751915379	4.07427751915379	2.83807390965364	2.83807390965364	-3.09	928911.061158566	17.7240264405896	7.86051038062355	3.32752565959139	150.490201666227	19.5273774654065	17.9624036936455	11.4990236665678	5.74951183328391	0	0	0	14.3583720895692	0	0	18.1991012053848	18.0506401830846	12.6111234743742	32.2323175559136	18.601003909075	16.7207877099161	0	9.96795704189442	0	6.42082162292601	33.1909376337515	48.0398277498155	0	17.2485354998517	19.5273774654065	10.2082778255098	17.2485354998517	0	37.8421060716396	6.42082162292601	5.8172208410459	5.563451491697	36.6591554170726	0	10.9029249320811	0	65.5	0	4.39041504767482	0	5.8172208410459	52.4983527303034	0	12.3936871432262	39.5284938292174	6.06636706846161	15.2847456459007	14.2105888614001	30.0761004532849	0	8.59585285619196	3.91437140442597	1.29858160406546	1.84085759049819	8.47912493205519	1.97906541320232	0.504509558453011	4.64486952115632	0.263157894736842	26	1	6	0	0	0	2	1	3	6	1	7	7	0	0	0	3	3.4493	97.7877000000001	5.20760831050175
CHEMBL3944796	COc1cc2ncnc(Nc3ccc(CC#N)cc3)c2cc1OC	8.73001675191794	0.396538764638234	8.73001675191794	0.396538764638234	0.77525158232642	320.352	304.224	320.127325752	120	0	0.162415670209861	-0.492842069614263	0.492842069614263	0.162415670209861	1.04166666666667	1.75	2.41666666666667	16.5078069581239	10.1331307645427	2.10636626569036	-2.11868242011524	2.33857325752763	-1.97757048881877	5.92547737174733	0.355521295087888	1.98148482187861	901.276090509011	16.9409468209391	13.4066960329415	13.4066960329415	11.7450447005176	7.34513756874757	7.34513756874757	5.10343025562052	5.10343025562052	3.64050699814051	3.64050699814051	2.41662662094786	2.41662662094786	-3.33	371657.868070388	15.5613100625398	6.83591838653449	3.05668744480076	139.238758600866	14.7905145116064	12.1451828525996	11.4990236665678	0	0	0	0	9.96795704189442	5.26189155473849	0	12.1327341369232	23.7625526970818	17.13997755761	32.2263387358896	9.4737259076001	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	19.5363836865614	48.2889739772312	0	17.5682449793601	14.7905145116064	11.5052490525186	11.4990236665678	0	24.1875521244495	6.42082162292601	11.3311128675308	5.563451491697	42.7255224855342	0	10.9029249320811	0	80.06	0	0	0	0	23.7377080673289	22.1537626984616	6.32732007476454	14.2195950825551	36.3982024107697	21.353966958693	14.7356174623386	10.6596728511642	0	8.60414385796917	12.8345130303676	2.61085789502772	1.91362107914732	13.4648107684581	1.89716650800678	0	3.18188067652579	0.166666666666667	24	1	6	0	0	0	2	1	3	6	1	6	5	0	0	0	3	3.45668	91.6837000000001	4.46852108295775
CHEMBL3764922	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1	13.5663230514746	-0.528629731418135	13.5663230514746	0.026045924743421	0.255653780495311	538.963	514.771	538.141925768	196	0	0.247983396690832	-0.494495660727156	0.494495660727156	0.247983396690832	0.921052631578947	1.63157894736842	2.26315789473684	35.4956926653716	10.1322957394183	2.1435522977352	-2.13559145786701	2.38450038751712	-2.09138264169878	6.30589929196925	-0.111409832633628	1.62217655018248	1504.36287046217	27.233475560823	20.9651002812339	21.7210292272524	18.3584369034478	11.2033082870127	11.5812727600219	7.82706179392545	8.23426192066605	5.51101223007642	5.80065869174099	3.70459086109778	3.88513349132652	-4.57	295488231.571134	26.491828290189	11.654026338634	5.70409809356662	222.715772808941	29.5810290232129	23.7119155269294	11.4990236665678	11.6566915626354	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	48.0376740093005	23.2159976644439	44.6659104711513	28.1324040469468	51.6796999857011	0	9.96795704189442	0	0	39.0727673731228	71.2712153073139	0	22.9980473331356	29.5810290232129	21.583050374877	22.9980473331356	11.6009398902325	44.3143269363561	4.79453718407182	5.8172208410459	5.563451491697	54.8679096608297	5.02263331374133	16.9789450389149	0	103.83	11.7244005703974	9.18495223174664	0	5.02263331374133	56.6570590841158	0	59.0416315520934	30.3414883806803	0	20.6015342499071	30.5483917054327	35.0806537731294	5.90488623257343	21.4108692131894	6.49520563502643	2.16399010617927	1.27838881109122	11.0476205535837	4.36193984562071	0	6.03422360738416	0.148148148148148	38	2	9	0	0	0	3	1	4	8	2	11	9	0	0	0	4	5.85220000000001	144.5444	4.41748211639594
CHEMBL3763551	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/c1ccc(F)cc1Cl	13.4902905437014	-0.53752151448809	13.4902905437014	0.036084810895195	0.290691827203883	501.32	485.192	500.061837552	172	0	0.247984234602841	-0.494495660727156	0.494495660727156	0.247984234602841	1.02941176470588	1.85294117647059	2.58823529411765	35.4967857454106	10.1446270746713	2.12879314906458	-2.13171544114749	2.33349129100027	-2.09116735311697	6.31849653847049	-0.111408271005845	1.63493573213583	1430.01003965847	24.2419117292603	17.5736346250504	19.0854925170874	16.3337388935425	9.82748878626784	10.5834177322863	7.03422342764324	7.84862368112445	4.77356134252859	5.39053463954714	3.13722283092601	3.54798700260148	-3.75	40288486.2890851	23.4095907060885	10.0269336089559	5.24361027355528	202.749112407038	15.3704401618127	29.5291363679753	0	5.90717972935151	0	0	4.79453718407182	18.7487871372441	0	0	29.2682468489266	48.0376740093005	23.2159976644439	28.35915116106	18.3122302332215	63.2806398759336	0	9.96795704189442	0	0	17.7433747492902	88.1774365305627	0	5.74951183328391	15.3704401618127	25.9734654225518	5.74951183328391	23.201879780465	22.9849343125234	4.79453718407182	11.6344416820918	5.563451491697	60.9342767292913	10.0452666274827	16.9789450389149	0	76.14	17.5416214114433	13.5753672794215	0	10.0452666274827	39.4085235842641	6.06636706846161	55.9209931720179	12.1327341369232	0	20.6015342499071	27.9387427342651	32.0975321858462	11.8623964210306	21.0445297845666	6.53500801208888	1.92359887840426	-0.676629222803702	11.3689137127868	4.10276897477402	0	1.46410347552854	0.041666666666667	34	2	6	0	0	0	3	1	4	5	2	10	6	0	0	0	4	6.6189	129.8564	4.48571795213962
CHEMBL3765407	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]	13.5027394593606	-0.547789945344456	13.5027394593606	0.047756196633586	0.191366126004018	493.882	476.746	493.095309924	176	0	0.276082598915128	-0.494495660727156	0.494495660727156	0.276082598915128	1.17142857142857	1.97142857142857	2.71428571428571	35.4956925031215	10.1350073972912	2.13819669749504	-2.13147695088883	2.33363350823669	-2.09193203138932	6.3058877367747	-0.384611844373536	1.64120490553231	1478.02095399334	24.9490185104468	18.1587661246493	18.9146950706677	16.8505756459481	10.1275958801557	10.505560353165	7.18431404836623	7.59151417510684	4.94451480483178	5.23416126649635	3.29528637176333	3.47582900199207	-4.57	69336616.5940472	23.583579537081	10.1418000358905	5.33415479537136	202.93328649973	15.3704401618127	23.7119155269294	0	5.90717972935151	5.68738627468356	0	14.9088554528374	14.3583720895692	0	0	23.7336740271557	36.4078554491419	29.2823647329055	33.8232803878333	18.8451262343644	57.3670862603847	0	9.96795704189442	0	0	17.7433747492902	93.5182677130027	0	5.74951183328391	15.3704401618127	27.2704366495605	5.74951183328391	11.6009398902325	27.9082453613411	4.79453718407182	15.9315391098115	5.563451491697	67.0006437977529	5.02263331374133	16.9789450389149	0	119.28	16.6477116192151	19.2992705005122	0	16.2734710801219	33.8450720925671	0	55.9209931720179	24.2654682738464	0	20.6015342499071	16.3378028440326	18.8894154549552	5.86586957065171	31.7299282807324	17.4431121287684	1.53052865863534	-0.33651799969751	13.4824734767795	3.89434049950488	0	1.44529437411455	0.041666666666667	35	2	9	0	0	0	3	1	4	7	2	11	7	0	0	0	4	5.7346	131.5428	4.84588047448415
CHEMBL4071068	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	13.6133418852202	-0.605145252124418	13.6133418852202	0.031318166076337	0.134873237386919	593.103	558.831	592.236494848	220	0	0.339229101488489	-0.507340278480437	0.507340278480437	0.339229101488489	1.02380952380952	1.69047619047619	2.28571428571429	35.4956928570757	9.78309213411616	2.25965029638354	-2.27326954503734	2.39349917037764	-2.24295887051718	6.30588976841149	0.252180040008751	1.57952421966759	1643.31833398876	30.8192619984499	24.5574323316526	25.3133612776711	19.6670722268758	13.1995949972443	13.5775594702535	11.8345630701247	12.2417631968653	6.51511879518325	6.80476525684781	4.35115400955833	4.53169663978707	-4.44	928055465.281243	30.5170159774984	11.8123474140017	6.88186692439471	248.73406305209	20.4769675566534	29.4614273602133	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	53.1433630883763	52.7916348412602	28.266880541004	29.551118426854	19.0283425803874	51.9422152413891	0	15.3937484390048	5.10140752573972	52.3724041369373	17.7433747492902	76.322098183874	0	11.4990236665678	20.7962315589231	26.3775875589488	11.4990236665678	11.6009398902325	34.429997069886	10.8299809387936	5.8172208410459	58.2327776732347	53.8932970797355	5.02263331374133	10.9029249320811	0	120.76	11.848335353384	14.2914796265873	0	21.6021260858188	33.8450720925671	16.690354475091	37.8508194009622	12.1327341369232	53.675157335067	31.1287331727572	16.3378028440326	19.0851945725094	5.92181536445056	21.4234990769534	21.4678875908345	5.6216591097405	0.526564933560347	10.6807630577386	2.9107633889723	12.1597665798322	1.47986410318595	0.290322580645161	42	4	9	0	0	0	3	1	4	7	4	11	6	0	0	0	4	7.63070000000001	166.0379	4.54242085300424
CHEMBL4066896	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	13.5607319534359	-0.631465982577093	13.5607319534359	0.035981185646392	0.186356160872633	554.966	530.774	554.148073768	202	0	0.339229101598824	-0.494494853338717	0.494494853338717	0.339229101598824	0.948717948717949	1.66666666666667	2.30769230769231	35.4956927266445	10.1531945278585	2.14510608480744	-2.13673581831314	2.37606472482818	-2.24095226207482	6.30587934809393	0.252187239300168	1.5466440900858	1526.300003148	27.9405823420095	21.3349636075443	22.0908925535627	18.8584369034478	11.3131055065817	11.6910699795909	7.82860412433507	8.23580425107567	5.45390119755703	5.74354765922159	3.65229416498618	3.83283679521492	-4.84	476755842.634981	27.2016654596943	12.1360304511106	6.18324380165289	227.455754416431	29.5810290232129	23.7119155269294	11.4990236665678	5.74951183328391	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	36.3982024107697	22.703429049307	50.8805110506866	28.1324040469468	51.9422152413891	0	15.3937484390048	5.10140752573972	0	39.0727673731228	65.19519520048	0	22.9980473331356	35.0068204203232	26.3775875589488	22.9980473331356	11.6009398902325	50.6528622988779	0	5.8172208410459	5.563451491697	53.8932970797355	5.02263331374133	10.9029249320811	0	128.22	11.848335353384	9.18495223174664	0	5.02263331374133	56.6570590841158	0	59.1802120247948	24.2654682738464	0	31.1287331727572	30.5483917054327	34.9456713446758	5.89673764823018	21.1828266347672	10.306037597637	4.39952766454066	1.55820681155887	10.2249461583497	2.78997345841674	0	5.97385045960166	0.153846153846154	39	3	11	0	0	0	3	1	4	9	3	13	9	0	0	0	4	5.3559	146.6291	4.43818333568104
CHEMBL4077869	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(C#N)cc1	13.4971732975601	-0.607203626400054	13.4971732975601	0.031834223888879	0.252334383647013	489.898	472.762	489.111628684	174	0	0.33922910147959	-0.494494853338717	0.494494853338717	0.33922910147959	1.17142857142857	1.97142857142857	2.68571428571428	35.4956924909471	10.1529284863711	2.13194440084257	-2.13427509575184	2.3311880717861	-2.24077056626212	6.30586137244422	0.252188446433733	1.54431698989726	1469.70974817228	24.7858818036303	18.2121328700319	18.9680618160504	16.9610600934803	10.1162616639109	10.4942261369202	7.1037427353934	7.51094286213401	4.80662755982123	5.09627402148579	3.12011303026193	3.30065566049067	-4.75	78763596.6326586	23.4095907060885	10.4558453010834	5.60505878937437	203.777814180586	15.3704401618127	23.7119155269294	0	0	0	6.03111451233807	0	24.5787006707514	10.3632990804782	0	23.7336740271557	41.9616539024667	17.13997755761	41.1837912313433	13.9218151855467	51.9422152413891	5.26189155473849	15.3937484390048	5.10140752573972	0	17.7433747492902	82.8913808291003	0	11.8187331460762	20.7962315589231	26.3775875589488	5.74951183328391	11.6009398902325	29.3234696750453	0	17.1483337085767	11.126902983394	66.0260312166588	5.02263331374133	10.9029249320811	0	124.32	11.848335353384	9.18495223174664	0	5.02263331374133	44.9719750759611	0	37.8508194009622	36.3982024107697	6.06922131279227	31.1287331727572	21.5996943987711	18.886966862237	5.87173272901563	20.9251080101671	19.0579205112994	5.03552432608184	0.258944451795152	15.6273601460517	2.81444930880592	0	1.46643809899072	0.041666666666667	35	3	9	0	0	0	3	1	4	7	3	11	6	0	0	0	4	5.20178	131.6881	4.43735032778808
CHEMBL4064270	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(F)cc1	13.4788881501678	-0.631771527634622	13.4788881501678	0.036805839086717	0.249797089459057	482.878	465.742	482.106957904	172	0	0.339229101479683	-0.494494853338717	0.494494853338717	0.339229101479683	1.08823529411765	1.88235294117647	2.61764705882353	35.4956924589813	10.1532535159071	2.13185424965223	-2.13426316047134	2.33115048822308	-2.24077649587367	6.30585461794469	0.25218743211402	1.56032896057896	1382.2590252576	24.0787750224437	17.6428837475412	18.3988126935596	16.4230552910195	9.83163710266556	10.2096015756748	6.92148209215959	7.3286822189002	4.63684960595072	4.92649606761529	3.02523817651347	3.20578080674221	-4.31	45587851.2109852	22.8686987169908	10.0908723386677	5.35532495351082	197.185827787647	15.3704401618127	29.5291363679753	0	0	0	6.03111451233807	0	28.9691157184263	5.10140752573972	0	23.7336740271557	41.9616539024667	17.13997755761	29.551118426854	18.3122302332215	51.9422152413891	0	15.3937484390048	5.10140752573972	0	17.7433747492902	83.1451501784492	0	5.74951183328391	20.7962315589231	30.7680026066236	5.74951183328391	11.6009398902325	29.3234696750453	0	11.6344416820918	5.563451491697	66.0260312166588	5.02263331374133	10.9029249320811	0	100.53	11.848335353384	13.5753672794215	0	10.8398541547872	39.4085235842641	0	62.1162876748087	12.1327341369232	0	31.1287331727572	16.3378028440326	31.8245307976977	5.86121949417414	20.8363921584683	10.0920217486515	4.33786890074465	-0.135687462342108	12.4362835152324	2.73566063953919	0	1.4561546522787	0.043478260869565	34	3	8	0	0	0	3	1	4	6	3	11	6	0	0	0	4	5.4692	126.9311	4.43735032778808
CHEMBL4085727	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(F)cc1Cl	13.4920442961896	-0.672398889690556	13.4920442961896	0.044872968716347	0.211370501240951	517.323	501.195	516.067985552	178	0	0.339229107480774	-0.494494853338717	0.494494853338717	0.339229107480774	1.05714285714286	1.88571428571429	2.62857142857143	35.4967858683002	10.153251371679	2.13327000840797	-2.13444448582959	2.33168623488157	-2.2410732131127	6.32687628309653	0.252187021700837	1.56307137795262	1451.46041329899	24.9490185104468	17.9434979513608	19.4553558433977	16.8337388935425	9.93728600583684	10.6932149518553	7.03576575805285	7.85016601153407	4.71935614472759	5.33632944174614	3.07760183012299	3.47416692661102	-4.02	65373744.3319315	24.1155916526046	10.4952026618643	5.73374767884736	207.489094014529	15.3704401618127	29.5291363679753	0	0	0	6.03111451233807	0	28.9691157184263	5.10140752573972	0	23.201879780465	42.4645694792313	22.703429049307	34.5737517405953	18.3122302332215	63.5431551316216	0	15.3937484390048	5.10140752573972	0	17.7433747492902	82.1014164237289	0	5.74951183328391	20.7962315589231	30.7680026066236	5.74951183328391	23.201879780465	29.3234696750453	0	11.6344416820918	5.563451491697	59.9596641481971	10.0452666274827	10.9029249320811	0	100.53	17.6655561944299	13.5753672794215	0	10.0452666274827	39.4085235842641	6.06636706846161	49.9835535378854	12.1327341369232	0	31.1287331727572	27.9387427342651	32.0123586608911	11.8015769757754	20.8798141541568	10.1656892612389	4.06848779313231	-0.293134110836742	10.5112258648134	2.63195464366287	0	1.44424897938818	0.043478260869565	35	3	8	0	0	0	3	1	4	6	3	12	6	0	0	0	4	6.1226	131.9411	4.59074334796109
CHEMBL4084767	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(O)c(Br)c1	13.4994598930403	-0.617204531854829	13.4994598930403	0.033079474494039	0.175073372756006	559.783	542.647	558.021806404	178	0	0.339229101496609	-0.506775389476208	0.506775389476208	0.339229101496609	1.2	2.02857142857143	2.77142857142857	79.9187313770311	10.1532514737063	2.13266920646337	-2.13436072324128	2.33231869695918	-2.24078652779238	9.1034686445992	0.252185903213152	1.55585427623671	1452.70552579683	24.9490185104468	18.0127470738515	20.3546725589847	16.8337388935425	9.9719105670822	11.1428733096488	7.08077981093469	8.34231683684982	4.73858203201113	5.66338606174854	3.07984303879872	3.65688480380613	-3.96	66509062.6854007	24.1736631680984	10.5339736912837	5.75908250660015	211.682073742558	20.4769675566534	29.4614273602133	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	63.9579648688776	17.13997755761	34.0238379426864	19.0283425803874	67.8721591393385	0	15.3937484390048	5.10140752573972	0	17.7433747492902	75.734281784774	0	11.4990236665678	20.7962315589231	26.3775875589488	11.4990236665678	27.5308837881819	34.429997069886	0	5.8172208410459	5.563451491697	64.4323836640296	5.02263331374133	10.9029249320811	0	120.76	11.848335353384	14.2914796265873	0	10.7721451470252	43.8812431000965	0	43.9171864694238	24.2654682738464	0	47.0586770707065	16.3378028440326	19.3905049411689	9.08825318823013	20.9383431989656	19.7496781852983	4.44322264700974	0.345003142179506	11.6536407539884	2.78822937536686	0	1.46423567890368	0.043478260869565	35	4	9	0	0	0	3	1	4	7	4	12	6	0	0	0	4	5.7982	136.3379	4.8153085691824
CHEMBL4062232	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(O)cc1	13.4838881501678	-0.607080169609931	13.4838881501678	0.030632999580544	0.226593537938979	480.887	462.743	480.111294336	172	0	0.339229101479737	-0.507966235524835	0.507966235524835	0.339229101479737	1.14705882352941	1.94117647058824	2.67647058823529	35.4956924477624	10.1532519409533	2.13180137507749	-2.13427500434232	2.33128083107167	-2.24072466517061	6.30585705051301	0.252186026782413	1.56032896057896	1381.50413775544	24.0787750224437	17.7121328700319	18.4680618160504	16.4230552910195	9.86626166391092	10.2442261369202	6.96146309167076	7.36866321841137	4.65993264678096	4.94957910844553	3.03677969692859	3.21732232715733	-4.44	45587851.2109852	22.7432247704484	10.0066955397315	5.30107100788938	197.814526136917	20.4769675566534	29.4614273602133	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	54.0943880393899	17.13997755761	29.551118426854	19.0283425803874	51.9422152413891	0	15.3937484390048	5.10140752573972	0	17.7433747492902	77.3279293374033	0	11.4990236665678	20.7962315589231	26.3775875589488	11.4990236665678	11.6009398902325	34.429997069886	0	5.8172208410459	5.563451491697	66.0260312166588	5.02263331374133	10.9029249320811	0	120.76	11.848335353384	14.2914796265873	0	10.7721451470252	39.4085235842641	0	49.9835535378854	24.2654682738464	0	31.1287331727572	16.3378028440326	18.8657267577139	5.86675966037913	20.8741699362461	19.4936343826446	4.48366440799714	0.39394567438442	13.2011561960731	2.79902869509475	0	1.46635873391135	0.043478260869565	34	4	9	0	0	0	3	1	4	7	4	11	6	0	0	0	4	5.0357	128.6379	4.78120200188826
CHEMBL4082398	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(O)cc1O	13.4912143922115	-0.686256284500331	13.4912143922115	0.046078601432396	0.191589234318547	496.886	478.742	496.106208956	178	0	0.339229117392968	-0.507822539667561	0.507822539667561	0.339229117392968	1.14285714285714	1.97142857142857	2.71428571428571	35.495692509334	10.1532325553055	2.13332717095056	-2.13445094132878	2.33210856459947	-2.24085925248082	6.30586553647994	0.252175135802153	1.56307137795262	1449.46041329899	24.9490185104468	18.0819961963422	18.8379251423607	16.8337388935425	10.0065351283276	10.3844996013368	7.11304953794229	7.5202496646829	4.77087866465388	5.06052512631844	3.11262960830876	3.2931722385375	-4.64	65373744.3319315	23.5159098045305	10.0970828518671	5.4746694214876	202.608759889113	25.5834949514941	35.2109391934972	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	36.3982024107697	28.7697961177686	29.551118426854	24.1348699752281	51.9422152413891	0	15.3937484390048	5.10140752573972	0	17.7433747492902	71.2615622689417	0	17.2485354998517	20.7962315589231	26.3775875589488	17.2485354998517	11.6009398902325	39.5365244647267	0	5.8172208410459	5.563451491697	59.9596641481971	5.02263331374133	10.9029249320811	0	140.99	11.848335353384	19.398007021428	0	16.5216569803091	39.4085235842641	6.06636706846161	49.9835535378854	12.1327341369232	0	31.1287331727572	16.3378028440326	18.8557251760661	5.86152579600004	20.8657243283842	29.0824296980731	3.905863533301	-0.119517155194273	10.6503940019564	2.56762995545425	0	1.44133577707022	0.043478260869565	35	5	10	0	0	0	3	1	4	8	5	12	6	0	0	0	4	4.7413	130.3027	4.52973655303492
CHEMBL4088171	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(OC)c(OC)c1OC	13.5639005629316	-0.638871684055215	13.5639005629316	0.03674412782853	0.186356160872633	554.966	530.774	554.148073768	202	0	0.339229117460371	-0.494494853338717	0.494494853338717	0.339229117460371	0.948717948717949	1.71794871794872	2.41025641025641	35.4956927266526	10.1530185683228	2.15678684210251	-2.14050574229836	2.38767075045328	-2.24135623070419	6.30588349943596	0.252178095236157	1.55818349731247	1551.550003148	27.9405823420095	21.3349636075443	22.0908925535627	18.8752736558534	11.3190885707254	11.6970530437346	7.79347749945587	8.20067762619647	5.49149604399801	5.78114250566258	3.69746842928304	3.87801105951178	-4.84	487948258.618983	27.2016654596943	12.1360304511106	6.01536557754733	227.455754416431	29.5810290232129	23.7119155269294	11.4990236665678	5.74951183328391	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	36.3982024107697	22.703429049307	50.8805110506866	28.1324040469468	51.9422152413891	0	15.3937484390048	5.10140752573972	0	39.0727673731228	65.19519520048	0	22.9980473331356	35.0068204203232	26.3775875589488	22.9980473331356	11.6009398902325	50.6528622988779	0	5.8172208410459	5.563451491697	53.8932970797355	5.02263331374133	10.9029249320811	0	128.22	11.848335353384	9.18495223174664	0	5.02263331374133	56.6570590841158	0	59.1802120247948	24.2654682738464	0	31.1287331727572	30.5483917054327	35.0407148413206	5.89778257675801	21.2088119712917	10.3111932230955	4.34168547411389	1.50049613917922	10.2498603025119	2.77171247387828	0	5.95552077562872	0.153846153846154	39	3	11	0	0	0	3	1	4	9	3	13	9	0	0	0	4	5.3559	146.6291	4.5332806283184
CHEMBL4103657	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	13.4984232975601	-0.664364120227214	13.4984232975601	0.047834873661459	0.175438587967826	509.885	492.749	509.101457924	182	0	0.339229101479921	-0.494494853338717	0.494494853338717	0.339229101479921	1.16666666666667	1.94444444444444	2.63888888888889	35.4956925643683	10.1532475561957	2.13342538818753	-2.13425495559639	2.33145859245057	-2.24076974066782	6.30586302374357	-0.384440400799766	1.52715700746718	1481.80909266345	25.6561252916334	18.5286294509596	19.2845583969781	17.3337388935425	10.231410035581	10.6093745085903	7.21857287675581	7.62577300349641	4.87075115745886	5.16039761912342	3.15849582081863	3.33903845104737	-4.84	111263726.174248	24.2898257545426	10.6116429307732	5.61725461906332	207.673268107221	15.3704401618127	23.7119155269294	0	0	5.68738627468356	6.03111451233807	10.1143182687656	24.5787006707514	5.10140752573972	0	11.6009398902325	41.9616539024667	29.2727116945332	34.4744294756717	18.8451262343644	57.6296015160727	0	15.3937484390048	5.10140752573972	0	17.7433747492902	87.4422476061688	0	5.74951183328391	20.7962315589231	32.0649738336324	5.74951183328391	11.6009398902325	34.246780723863	0	15.9315391098115	5.563451491697	66.0260312166588	5.02263331374133	10.9029249320811	0	143.67	16.7716464022016	19.2992705005122	0	10.7100195884249	39.4085235842641	0	62.1162876748087	12.1327341369232	0	31.1287331727572	16.3378028440326	18.8682162584452	5.86339554834465	31.1047589372956	20.7637625208107	4.15539806085557	0.184895909327649	12.3746136592047	2.68708109742823	0	1.44232245273222	0.043478260869565	36	3	11	0	0	0	3	1	4	8	3	13	7	0	0	0	4	5.2383	133.6275	4.48905305132703
CHEMBL4080313	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1cccc(Cl)c1Cl	13.5029222871383	-0.630809645968376	13.5029222871383	0.033635248092513	0.190573978132229	533.778	517.65	532.038435012	178	0	0.339229107503823	-0.494494853338717	0.494494853338717	0.339229107503823	1.08571428571429	1.91428571428571	2.68571428571428	35.4989885344983	10.1532530086223	2.13378858639378	-2.13452490119288	2.33258860681438	-2.2410625616027	6.43019548350882	0.252188711898933	1.57032818831737	1450.70552579683	24.9490185104468	17.9434979513608	20.2112847894161	16.8505756459481	9.94326906998054	11.0771624890082	7.01297596008728	8.20534068657772	4.73832412917138	5.86149098782626	3.09158211760315	3.62875615101239	-3.66	68235432.425853	24.464118030358	10.7284629357211	5.70764571820364	213.626824838484	15.3704401618127	23.7119155269294	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	46.9355538076208	30.331835342308	22.703429049307	39.5963850543366	13.9218151855467	75.1440950218541	0	15.3937484390048	5.10140752573972	0	17.7433747492902	81.3068288964243	0	5.74951183328391	20.7962315589231	26.3775875589488	5.74951183328391	34.8028196706975	29.3234696750453	0	5.8172208410459	5.563451491697	59.9596641481971	15.067899941224	10.9029249320811	0	100.53	11.848335353384	9.18495223174664	0	5.02263331374133	49.4537902117468	0	37.8508194009622	30.331835342308	0	31.1287331727572	39.5396826244976	18.8940328013369	17.9606293838838	20.9602225446723	10.8671835029592	4.30172608800398	0.24415406902346	11.9067222240368	2.73595084862633	0	1.46271187079063	0.043478260869565	35	3	8	0	0	0	3	1	4	6	3	12	6	0	0	0	4	6.6369	136.9931	4.61207653302656
CHEMBL939	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	13.4682440224717	-0.47475550993018	13.4682440224717	0.036408571183181	0.517854527865434	446.91	422.718	446.152096528	164	0	0.162432984902621	-0.492785963053534	0.492785963053534	0.162432984902621	1.16129032258065	2	2.7741935483871	35.4956922948389	10.1660313801259	2.1353326050237	-2.25949500298889	2.34764157914636	-2.36788799798993	6.30576333163662	0.035732692841307	1.50787395717743	1046.68490359986	21.631181265251	17.2361636873535	17.992092633372	15.1353615907848	10.115515540858	10.4934800138673	7.15240839557078	7.55960852231139	5.08302625484142	5.37267271650598	3.44162550334027	3.62216813356902	-2.68	13732178.2468092	21.5482066714621	10.084992254169	5.33084106123773	184.642296752973	19.5273774654065	17.9624036936455	11.4990236665678	0	0	0	4.89990973085048	14.3583720895692	0	0	11.6009398902325	30.6862898967724	36.7742467753477	37.4697774661739	18.601003909075	34.0091138748322	0	14.8678667727449	0	6.42082162292601	51.8815012565604	47.4990095718598	0	11.4990236665678	14.7905145116064	15.8956641001934	11.4990236665678	11.6009398902325	61.4325794252989	4.73686295380005	5.8172208410459	6.42082162292601	36.6591554170726	5.02263331374133	10.9029249320811	0	68.74	5.8172208410459	4.39041504767482	0	5.02263331374133	35.1278554012156	44.6550789841544	18.4600542116878	13.1761646097391	12.1327341369232	20.1846553767512	25.8115287516327	30.373687188142	5.89546351576312	11.0350607180586	3.96565233683738	1.31798416012435	1.31117947386931	8.08999304662343	2.3509598735664	5.00463904883956	1.59982508262027	0.363636363636364	31	1	7	0	1	1	2	1	3	7	1	9	8	0	1	1	4	4.2756	118.1537	5.09745322068601
CHEMBL29197	COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC	5.3528137335181	0.640826142185269	5.3528137335181	0.640826142185269	0.757494073648887	360.211	346.099	359.026938788	112	0	0.162415670209862	-0.492842069614263	0.492842069614263	0.162415670209862	1	1.77272727272727	2.5	79.918731155353	10.1689854673046	2.10623517124795	-2.1179959281915	2.34031424161236	-1.97492852924604	9.10301336818652	0.355521294279147	2.09308831667102	823.595134211737	15.526733258566	12.1303401292643	13.716336668379	10.7070398980568	6.60340622631566	7.39640449587301	4.58196360078155	5.49763912957324	3.22800765271809	3.72125929143513	2.18564477262791	2.58488318011838	-2.34	130369.404064897	14.591162283899	6.19082798140836	2.82424365776585	135.983842296246	14.7905145116064	12.1451828525996	11.4990236665678	0	0	0	0	9.96795704189442	0	0	21.996310966411	24.2654682738464	21.6126970734424	19.7362958001713	9.4737259076001	38.338117882549	0	9.96795704189442	0	0	19.5363836865614	47.1982420013666	0	11.4990236665678	14.7905145116064	11.5052490525186	11.4990236665678	15.9299438979493	24.1875521244495	0	0	0	47.1982420013666	0	10.9029249320811	0	56.27	0	0	0	0	17.3168864444028	21.063030722597	6.32732007476454	14.2195950825551	36.3982024107697	31.2146895438501	9.4737259076001	11.6544737710282	3.4576363037499	8.61797272612749	4.16027092781557	1.71695065140254	1.99375078735198	11.5844658525013	1.52238839285714	0	3.20875725383256	0.125	22	1	5	0	0	0	2	1	3	5	1	6	4	0	0	0	3	4.1531	90.0667	4.99827044460754
CHEMBL3357017	COc1cc2nnc3c4cccnc4[nH]c3c2cc1OC	5.36461734693878	0.63230195473251	5.36461734693878	0.63230195473251	0.61082180592256	280.287	268.191	280.096025624	104	0	0.162481174776364	-0.492843090156875	0.492843090156875	0.162481174776364	1	1.80952380952381	2.61904761904762	16.5078049404324	10.1470812599912	2.13595665773223	-2.08132273138171	2.34607940612375	-1.92756816789904	6.12764020196031	0.355521616429317	2.17073166182007	977.566249123448	14.396976746569	11.5448887133757	11.5448887133757	10.3131930479395	6.46380649402942	6.46380649402942	4.67251664078661	4.67251664078661	3.57198700137199	3.57198700137199	2.56213041127954	2.56213041127954	-2.89	140708.40297483	11.8971244014962	4.30685726841544	1.61971673719306	119.269929334768	14.4577044285473	11.163877938384	11.4990236665678	0	0	0	0	4.98397852094721	0	10.1973636166021	0	18.1991012053848	23.0356590690043	25.2529965177876	9.4737259076001	32.9697278025461	0	20.1653206584965	0	0	14.2195950825551	30.4623118454595	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	34.3849157410516	0	0	0	30.4623118454595	0	32.9697278025461	0	72.92	0	0	0	0	11.4990236665678	32.9697278025461	0	20.4164386541681	24.2654682738464	20.1653206584965	9.4737259076001	10.664608686067	0	7.62206002771479	10.4749647528765	3.23913330918787	1.29055686780885	7.58197685710087	1.74696811749391	0	3.21306471508356	0.133333333333333	21	1	6	0	0	0	1	3	4	5	1	6	2	0	0	0	4	2.6765	79.7997	5.82681373158773
CHEMBL3357020	COc1cc2nnn3c4ncccc4c(N=O)c3c2cc1OC	11.4215910021416	0.277981386999244	11.4215910021416	0.277981386999244	0.540370529349014	309.285	298.197	309.086189212	114	0	0.165012931426151	-0.492843078464539	0.492843078464539	0.165012931426151	1.1304347826087	1.91304347826087	2.65217391304348	16.5078520347863	10.1457491490787	2.19009086266049	-2.08671236946142	2.38722721509987	-1.98339675322883	6.09706074506033	0.355484654686857	2.25603469666476	1073.2149368949	15.9743270157587	12.3475641948395	12.3475641948395	11.2787182053288	6.79359427536443	6.79359427536443	4.88865664942909	4.88865664942909	3.76871351229782	3.76871351229782	2.73906658778612	2.73906658778612	-3.29	351512.059831004	13.3782692056002	4.87081553533119	1.74539311197063	129.160450329866	9.4737259076001	16.7207877099161	17.1462008873355	0	0	0	0	4.98397852094721	4.51539789361562	10.0057470522893	5.21338509565487	23.3759831332435	17.6494348545395	19.6058192970199	9.4737259076001	33.1404133596134	0	19.8114433185187	5.17688192785866	0	14.2195950825551	35.3693770894478	0	11.4990236665678	9.4737259076001	5.68738627468356	11.4990236665678	0	34.0310384010738	0	4.90706524398828	0	35.6391937733182	0	27.4530270849298	0	90.97	0	4.90706524398828	0	5.68738627468356	38.9520507514977	0	4.51539789361562	44.6819069280146	0	20.4729273527618	9.4737259076001	12.1230234315949	0	15.6883111300076	12.8247100445116	1.92038330918787	1.06802096455866	6.9886945441757	1.62880768665491	0	3.09138222264214	0.133333333333333	23	0	8	0	0	0	1	3	4	8	0	8	3	0	0	0	4	2.8458	84.353	5.62708799702989
CHEMBL4540267	COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4	13.5204095677017	-0.789480426383788	13.5204095677017	0.028108721335182	0.220308701816098	517.49	494.306	517.137281316	194	0	0.259752794112667	-0.506440165105482	0.506440165105482	0.259752794112667	0.947368421052632	1.73684210526316	2.5	16.5310351248825	9.78337838360933	2.4767333665937	-2.39355673531962	2.53376716943393	-2.50881447007978	6.07101718481051	-0.056845255135931	1.53992006546452	1822.39602354564	26.6704794384653	20.5448941433207	20.5448941433207	18.1408847548025	12.2258012189089	12.2258012189089	10.156766707237	10.156766707237	8.1031248691583	8.1031248691583	6.31180347415012	6.31180347415012	-4.44	545560267.454757	22.7341216066315	7.32034852879993	2.69595441882302	214.410532120111	39.2168961548667	28.1932536166451	22.831555641494	5.42879039190054	5.90717972935151	0	9.58907436814364	0	0	0	6.06636706846161	36.9586504973982	35.7222995723912	24.6663552119522	39.1115236080881	27.8456684415656	0	4.89990973085048	0	31.9111876624389	20.261435911703	50.6762347481452	0	39.8744621498135	10.1656533457006	0	28.7475591664195	0	57.2196205452381	23.9993278225781	0	33.9720803505504	27.41078932651	0	33.0653916956081	0	149.9	16.9032878191547	30.0151839475065	0	67.5340702497922	49.1044577142945	0	19.2425316782008	4.89990973085048	12.9901042681522	0	13.8908768446534	16.7916363174286	0	28.5542710188957	44.1117360602548	0.406428231402145	-1.71579862029348	4.33792518289601	1.11140872502882	2.63420754768462	1.35151887003619	0.285714285714286	38	4	10	1	2	3	3	1	4	9	4	10	1	0	1	1	7	3.2875	135.1427	8.35654732351381
CHEMBL4531890	COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1OC)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4	13.6918948284727	-0.780058657676305	13.6918948284727	0.114807945331485	0.261576330571407	531.517	506.317	531.15293138	200	0	0.259752794112667	-0.506440165105482	0.506440165105482	0.259752794112667	0.897435897435897	1.64102564102564	2.38461538461538	16.5316103726103	9.78337657607897	2.47680296339435	-2.39355840852823	2.53402953839436	-2.5088145037617	6.07113774524462	-0.056845011364888	1.53386186575397	1839.84212705309	27.3775862196518	21.5059288382846	21.5059288382846	18.6788895572633	12.6145668568548	12.6145668568548	10.3399012115341	10.3399012115341	8.30781287750411	8.30781287750411	6.45890815521558	6.45890815521558	-4.44	933261412.185201	23.6603816392984	7.79491641839493	2.94379468996023	221.094785711818	38.8472317138261	28.1932536166451	22.831555641494	5.42879039190054	5.90717972935151	0	9.58907436814364	0	0	0	6.06636706846161	36.9586504973982	35.7222995723912	31.7761527532298	38.7418591670474	27.8456684415656	0	4.89990973085048	0	31.9111876624389	27.3712334529806	50.6762347481452	0	39.8744621498135	14.9025162995006	0	28.7475591664195	0	59.2228906916749	23.9993278225781	0	33.9720803505504	27.41078932651	0	33.0653916956081	0	138.9	16.9032878191547	24.9086565526658	0	56.0350465832244	60.6034813808623	0	26.3523292194783	4.89990973085048	12.9901042681522	0	18.6277397984535	22.447568127726	0	28.7808522825648	34.3123392800471	0.789132804275335	-0.75249796080689	4.79261411769858	1.16170730742655	2.66500952472544	2.88660784967633	0.310344827586207	39	3	10	1	2	3	3	1	4	9	3	10	2	0	1	1	7	3.5905	140.0299	8.65757731917779
CHEMBL4563138	COc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4c(c(O)c21)C(=O)N1CCO[C@]1(C)C4)C3=O	13.8835058421517	-0.811826105396134	13.8835058421517	0.010921969457531	0.499887950137275	515.474	494.306	515.121631252	192	0	0.259752794226145	-0.506440136008296	0.506440136008296	0.259752794226145	0.973684210526316	1.76315789473684	2.52631578947368	16.5310094113259	9.73527240306295	2.48758908156239	-2.39479778861681	2.47899371758944	-2.50958894301227	6.40899648446732	-0.056863665272439	1.45458342131169	1779.52244678649	26.6704794384653	20.4669635332485	20.4669635332485	18.1408847548025	12.1868359138729	12.1868359138729	10.1178014022009	10.1178014022009	8.06303585273363	8.06303585273363	6.27560542832191	6.27560542832191	-4.44	545560267.454757	22.7341216066315	7.32034852879993	2.69595441882302	214.227778555944	29.0038413651853	22.6209690605934	17.2592710854423	16.9952802846304	5.90717972935151	0	19.1781487362873	0	0	0	6.06636706846161	36.9586504973982	35.7416056491357	24.6663552119522	38.4875431865503	34.0160185082577	0	4.89990973085048	0	31.9111876624389	20.261435911703	67.5730381887859	0	17.2485354998517	10.1656533457006	0	17.2485354998517	0	58.5730556482865	17.5785061996521	0	61.3056752521915	32.9838938565793	0	16.5423488861763	0	143.58	34.1908970996492	29.3912035259687	0	62.6719609412917	37.1201845996715	6.06636706846161	13.1761646097391	10.9662767993121	6.92373719969062	0	13.8908768446534	16.6429011756063	0	55.8971801308876	21.5352046725875	-0.643302317446821	-2.85968409038296	4.19336735976676	0.913160268238696	2.57533294305244	1.32917319102384	0.285714285714286	38	2	10	2	2	4	2	1	3	9	2	10	1	0	1	1	7	2.7365	131.8071	7.46470587995723
CHEMBL4570104	COc1cc2oc3c(c(=O)c2cc1OC)C(=O)C1=C(CCc2cc4c(c(O)c21)C(=O)N1CCO[C@]1(C)C4)C3=O	13.9842967372134	-0.80240433668865	13.9842967372134	0.047030167553707	0.531860356053936	529.501	506.317	529.137281316	198	0	0.259752794226145	-0.506440136008296	0.506440136008296	0.259752794226145	0.923076923076923	1.66666666666667	2.41025641025641	16.5315775953486	9.73526879758415	2.48770498742557	-2.39480149862886	2.47935058402463	-2.50958913111397	6.40901407989605	-0.056863425572751	1.44870178930513	1796.90585128671	27.3775862196518	21.4279982282124	21.4279982282124	18.6788895572633	12.5756015518187	12.5756015518187	10.300935906498	10.300935906498	8.26772386107943	8.26772386107943	6.42271010938737	6.42271010938737	-4.44	933261412.185201	23.6603816392984	7.79491641839493	2.94379468996023	220.912032147652	28.6341769241447	22.6209690605934	17.2592710854423	16.9952802846304	5.90717972935151	0	19.1781487362873	0	0	0	6.06636706846161	36.9586504973982	35.7416056491357	31.7761527532298	38.1178787455097	34.0160185082577	0	4.89990973085048	0	31.9111876624389	27.3712334529806	67.5730381887859	0	17.2485354998517	14.9025162995006	0	17.2485354998517	0	60.5763257947234	17.5785061996521	0	61.3056752521915	32.9838938565793	0	16.5423488861763	0	132.58	34.1908970996492	24.284676131128	0	56.9224491080078	42.8696964329554	0	26.3523292194783	4.89990973085048	12.9901042681522	0	18.6277397984535	22.2708623068914	0	56.3054164871493	11.5418274344559	-0.243768096047556	-1.85057135606643	4.64805629456933	0.96345885063643	2.60613492009326	2.84191649165164	0.310344827586207	39	1	10	2	2	4	2	1	3	9	1	10	2	0	1	1	7	3.0395	136.6943	8.45593195564972
CHEMBL4560179	COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1CCO[C@]1(C)C4)C3=O	13.9504078483245	-0.826497307210192	13.9504078483245	0.029013585921054	0.367491691624386	527.485	506.317	527.121631252	196	0	0.25975320016147	-0.506427588061307	0.506427588061307	0.25975320016147	0.948717948717949	1.69230769230769	2.43589743589744	16.531574112046	9.80871671358614	2.47534405074614	-2.38666215644247	2.44664718652111	-2.50791433405535	6.32338918000787	-0.056797815210556	1.4993466065454	1903.61394723823	27.3775862196518	21.1684852042186	21.1684852042186	18.6788895572633	12.2791783731551	12.2791783731551	9.99949437726835	9.99949437726835	7.93987489414976	7.93987489414976	6.09104768457891	6.09104768457891	-4.7	933261412.185201	23.4192236883424	7.67042008791665	2.88713026640554	219.829362407514	28.6341769241447	22.6209690605934	17.2592710854423	16.9952802846304	5.90717972935151	0	19.1781487362873	0	0	0	6.06636706846161	36.0725141112372	35.545072295159	31.7761527532298	38.1178787455097	39.215362407118	0	4.89990973085048	0	19.0695444165869	27.3712334529806	74.1326677956398	0	17.2485354998517	14.9025162995006	0	17.2485354998517	0	60.5763257947234	11.1576845767261	0	54.8848536292655	39.5435234634332	0	21.7416927850366	0	132.58	45.7006563518075	24.284676131128	0	44.5448467122306	30.5221356995133	0	32.4186962879399	17.0326438677737	6.92373719969062	0	18.6277397984535	22.1986517654587	0	56.1662278533625	11.9835851539323	-1.46346019761015	-2.14037806115588	7.60095740311753	0.352421950160496	2.56014765944826	2.8251798066195	0.241379310344828	39	1	10	1	2	3	3	1	4	9	1	10	2	0	1	1	7	3.1891	137.1633	5.88206616496036
CHEMBL390756	COc1cc2oc3ccccc3c2cc1Nc1ncnc2c(OC)c(OC)c(OC)cc12	5.97608985452774	0.468097873663801	5.97608985452774	0.468097873663801	0.387131236849103	431.448	410.28	431.148120772	162	0	0.205117958879312	-0.494434171295313	0.494434171295313	0.205117958879312	0.71875	1.5	2.25	16.5306323040086	10.1123624461833	2.20266755996917	-2.16356732087832	2.446607734517	-2.01377273944501	6.07221658149492	0.326574390313599	1.7072740376198	1461.33274642973	22.2419117292603	18.0544707968362	18.0544707968362	15.6768963530957	9.88075048499983	9.88075048499983	7.03563931660168	7.03563931660168	5.38451019634876	5.38451019634876	3.91003037150185	3.91003037150185	-4.2	33618732.0548633	19.7451366638978	7.80761541289543	2.99405868856418	183.230927705959	28.6813913562599	34.5774356867842	11.4990236665678	5.74951183328391	0	0	0	9.96795704189442	0	0	18.1991012053848	18.1991012053848	16.8388154973912	39.5128006542585	23.3646027522535	44.3466626968137	0	9.96795704189442	0	0	33.7559787691165	48.7918895539958	0	22.9980473331356	24.2642404192065	11.5052490525186	22.9980473331356	0	38.4071472070045	0	0	0	53.2090404910492	0	32.8414136442951	0	87.87	0	0	0	0	39.7188350430517	27.6258749868976	6.32732007476454	28.4391901651101	42.4645694792313	15.2847456459007	23.3646027522535	28.1651744659759	0	8.86634605000045	6.08637314293384	2.89049790031028	2.63886300600718	13.5777940006515	1.46960086503737	0	6.30535056908354	0.166666666666667	32	1	8	0	0	0	3	2	5	8	1	8	6	0	0	0	5	5.3072	122.7487	5.00877392430751
CHEMBL234716	COc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC	13.2398266250945	-0.262572751322751	13.2398266250945	0.036535300289532	0.660760142243849	386.356	368.212	386.100167536	146	0	0.231233095190671	-0.492839820327649	0.492839820327649	0.231233095190671	0.785714285714286	1.46428571428571	2.14285714285714	16.7061175324173	10.0238680454307	2.28695509551885	-2.1394003509184	2.51665687841138	-2.06715511339492	5.87260221454304	0.168435134654141	1.99912694656608	1115.61438830148	19.8361343353245	15.782494181656	15.782494181656	13.6212534604299	8.34976479545974	8.34976479545974	5.90626287316472	5.90626287316472	4.5557926248619	4.5557926248619	3.21103062391802	3.21103062391802	-3.55	3690894.29664677	17.8434923905362	6.87901835018574	2.56571070089253	159.636651576844	32.8383286598536	11.8461831372813	22.9980473331356	23.7207563645682	0	0	4.79453718407182	0	0	0	0	12.1327341369232	11.6298185601586	39.3888658712719	32.8383286598536	10.969244356107	0	0	0	0	35.23213247121	34.6855917769962	0	45.6239739830974	33.8499681147008	0	34.4970709997034	0	35.23213247121	0	0	0	33.6739523221491	0	22.096147339501	0	85.59	0	4.79453718407182	0	17.7851841896974	51.0297668475075	0	34.7023531607492	18.1991012053848	0	0	32.8383286598536	38.1324071425387	0	13.2398266250945	0.341515495086924	0.862686471193417	2.48776626421919	4.8493867052994	1.37110922146636	0.036535300289532	6.01210010814528	0.25	28	0	8	0	1	1	2	1	3	8	0	8	5	0	0	0	4	3.2231	100.251	7
CHEMBL596188	COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2N(C(C)=O)C(C)=O)cc1	12.2407560036564	-0.5001354583768	12.2407560036564	0.012887560888553	0.544587183888793	440.452	416.26	440.158351108	168	0	0.248757778066552	-0.49676781806383	0.49676781806383	0.248757778066552	0.8125	1.375	1.8125	16.5307870604922	9.99275400625174	2.29566723511742	-2.16088128926302	2.45378075319326	-2.32649514021126	6.14572986305775	-0.124048367332205	2.31528627429989	1096.74182555309	23.4134846045141	18.7162668393847	18.7162668393847	15.3533042679988	9.61493129873912	9.61493129873912	6.7272964136459	6.7272964136459	4.82380442758035	4.82380442758035	3.37453391039628	3.37453391039628	-4.01	14532374.5070465	22.6702200711341	9.42122811860618	4.09068063681893	184.967520785909	23.4705467521735	11.4434398281324	11.4990236665678	23.4480534938479	0	0	9.58907436814364	4.89990973085048	0	0	17.2893973940487	29.8289197655434	19.4109258910782	34.0026416568071	33.0596211203172	17.698541660564	0	5.15666325712545	0	13.8474743993812	33.3390998959606	36.3982024107697	0	45.3823298030751	23.8473615460507	5.88418220186101	22.9980473331356	0	45.4102128809386	9.58907436814364	0	13.8474743993812	40.921297347743	0	22.3842824699395	0	100.33	11.814359458703	9.58907436814364	0	5.88418220186101	45.3823298030751	4.89990973085048	35.1768670232138	43.5079999520472	0	5.15666325712545	23.4705467521735	27.0650179955919	0	25.4200567446523	4.19307390085664	2.07862943016713	0.917979630748844	10.5151720626522	0	2.55720711547551	6.08619645318884	0.260869565217391	32	0	9	0	0	0	2	1	3	8	0	9	7	0	0	0	3	3.9424	117.424	6.44369749923271
CHEMBL605298	COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2N)cc1	6.03087026014109	0.221220894221886	6.03087026014109	0.221220894221886	0.721223713833055	356.378	336.218	356.13722174	136	0	0.23013667854181	-0.496767818063908	0.496767818063908	0.23013667854181	0.807692307692308	1.42307692307692	1.92307692307692	16.5305649766719	9.99927999670722	2.21236038343651	-2.13493727313373	2.43895652086603	-1.96086702552928	5.87751322310407	0.324352930755165	2.16138515802702	877.788103664562	18.6814337969452	15.0299069321467	15.0299069321467	12.6212534604299	7.82453774962013	7.82453774962013	5.41294835092471	5.41294835092471	4.03534012149833	4.03534012149833	2.75431136652569	2.75431136652569	-3.35	1052276.26614751	17.4723033215524	7.26405199766311	2.98885271050493	150.764765155044	29.2042142293357	11.4434398281324	11.4990236665678	11.6336940351449	0	0	0	0	0	0	17.2893973940487	29.8289197655434	5.563451491697	34.0026416568071	23.4705467521735	5.88418220186101	0	5.15666325712545	0	0	34.1728576422723	36.3982024107697	0	45.3823298030751	24.6811192923624	5.88418220186101	22.9980473331356	0	33.5958534222356	0	0	0	40.921297347743	0	22.3842824699395	0	88.97	0	0	0	5.88418220186101	28.5059149863972	16.8764148166779	0	40.5719243020334	24.2654682738464	5.15666325712545	29.2042142293357	26.6357764641155	0	0	4.12807390085664	8.87153294805577	2.50597132099703	11.0746542999916	0	0	6.28399106598345	0.210526315789474	26	2	7	0	0	0	2	1	3	7	1	7	6	0	0	0	3	3.6252	97.9954	5.5185573714977
CHEMBL593636	COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2N)cc1OC	6.08158360103301	0.176825580540859	6.08158360103301	0.176825580540859	0.657207937570719	386.404	364.228	386.147786424	148	0	0.230139033390208	-0.492869558448736	0.492869558448736	0.230139033390208	0.714285714285714	1.28571428571429	1.82142857142857	16.5316424017182	9.99529975930017	2.22181194813927	-2.13877557658993	2.44808102912946	-1.96407525699485	5.88377052639246	0.324352803699639	2.19488770152773	957.817526435954	20.2587840661348	16.3608049534209	16.3608049534209	13.5699418654136	8.35357685198259	8.35357685198259	5.75420934328079	5.75420934328079	4.32886201298551	4.32886201298551	2.98835581131203	2.98835581131203	-3.55	2600152.98615271	19.2182219546099	7.99434431759957	3.24147775726656	162.243252498948	33.9410771831358	5.69392799484846	22.9980473331356	11.6336940351449	0	0	0	0	0	0	11.2230303255871	29.8289197655434	5.563451491697	41.1124391980847	28.2074097059736	5.88418220186101	0	5.15666325712545	0	0	41.2826551835498	30.331835342308	0	51.131841636359	29.4179822461624	5.88418220186101	28.7475591664195	0	40.7056509635131	0	0	0	34.8549302792814	0	22.3842824699395	0	98.2	0	0	0	5.88418220186101	45.568390144662	5.563451491697	0	53.7480889117725	12.1327341369232	5.15666325712545	33.9410771831358	32.2026071678668	0	0	4.14275407848325	8.69184804631729	2.82803191092017	9.01421396027547	0	0	7.78721150280372	0.25	28	2	8	0	0	0	2	1	3	8	1	8	7	0	0	0	3	3.6338	104.5474	4.67530608613822
CHEMBL4287880	COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)c(OC)c1	13.3530779229289	-0.969516515629308	13.3530779229289	0.329226670478925	0.347326891876376	446.453	426.293	446.14419894	166	0	0.178235494749841	-0.49662401669308	0.49662401669308	0.178235494749841	0.939393939393939	1.75757575757576	2.51515151515152	19.1597508208319	10.0752338866469	2.16663523766638	-2.10915841762022	2.35751920413014	-1.94501817398449	6.0442774887411	-0.109844516853191	1.697386909317	1389.81851289371	23.3716682412572	17.9580047770647	17.9580047770647	15.9947335982915	10.0455696534457	10.0455696534457	7.0832856092244	7.0832856092244	5.00987931712572	5.00987931712572	3.40316680587347	3.40316680587347	-4.26	36486648.2767544	21.9525933416952	9.48062441865956	4.66911438120334	188.778472009102	9.4737259076001	17.1462008873355	17.4176866284567	0	0	0	9.19523179033362	13.7648086162968	0	0	18.2087542437571	60.1897142229683	17.8266621317717	25.607451072252	23.0490931870216	23.5824623808004	0	9.384673127209	0	0	14.2195950825551	95.8380085700726	0	22.7564031531133	9.4737259076001	8.78083009534964	11.4990236665678	0	29.387513156129	4.79453718407182	11.6344416820918	11.2573794865455	72.9461874014354	0	29.0565969209809	0	52.83	11.6344416820918	13.5753672794215	0	5.78324494636494	28.403580373881	23.3901136234687	24.2944273889632	26.3619822578506	40.9293735201829	4.98397852094721	9.4737259076001	39.183679226157	0	17.0343106564251	0	3.18171129255417	-0.98857659778212	14.5294933593576	7.57336394088905	0	3.15268478906587	0.076923076923077	33	0	5	0	0	0	2	2	4	5	0	7	7	0	0	0	4	5.59240000000001	123.165	5.04866248120408
CHEMBL4278484	COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)cc1OC	13.3466178662731	-0.968145360329582	13.3466178662731	0.324027076752545	0.347326891876376	446.453	426.293	446.14419894	166	0	0.178235494675993	-0.492869542540628	0.492869542540628	0.178235494675993	0.909090909090909	1.6969696969697	2.45454545454545	19.159750829415	10.083740394764	2.14594734896271	-2.09929760922802	2.34094555344369	-1.93445520724758	6.04373444138238	-0.109844522072745	1.67943322745616	1389.81851289371	23.3716682412572	17.9580047770647	17.9580047770647	15.9947335982915	10.0455696534457	10.0455696534457	7.08683411894001	7.08683411894001	5.00304269655061	5.00304269655061	3.41176156909687	3.41176156909687	-4.26	36530151.9337394	21.9525933416952	9.48062441865956	4.66911438120334	188.778472009102	9.4737259076001	5.64717722076773	28.9167102950245	0	0	0	9.19523179033362	13.7648086162968	0	0	18.2087542437571	66.2560812914299	11.7602950633101	25.607451072252	23.0490931870216	23.5824623808004	0	9.384673127209	0	0	14.2195950825551	95.8380085700726	0	22.7564031531133	9.4737259076001	8.78083009534964	11.4990236665678	0	29.387513156129	4.79453718407182	11.6344416820918	11.2573794865455	72.9461874014354	0	29.0565969209809	0	52.83	11.6344416820918	13.5753672794215	0	5.78324494636494	28.403580373881	23.3901136234687	24.2944273889632	26.3619822578506	40.9293735201829	4.98397852094721	9.4737259076001	39.0798994556569	0	17.0111575568525	0	3.29173490569778	-1.05701421188315	14.6113628185967	7.5962896673091	0	3.13323647443691	0.076923076923077	33	0	5	0	0	0	2	2	4	5	0	7	7	0	0	0	4	5.59240000000001	123.165	5.26520017041115
CHEMBL1825051	COc1ccc(-c2c(C#N)cnc(N)c2-c2nc3cc(C)c(C)cc3[nH]2)cc1	9.66921613709763	0.316961162551441	9.66921613709763	0.316961162551441	0.55828254922467	369.428	350.276	369.158960228	138	0	0.142408577842651	-0.496767818284068	0.496767818284068	0.142408577842651	1.07142857142857	1.78571428571429	2.46428571428571	16.4652727281447	9.9558728594519	2.19790890466771	-2.12174535011361	2.37644966952301	-2.00432192595493	5.92697673261405	0.414622315159648	1.99583052814789	1193.74502568018	19.8361343353245	15.8686912304807	15.8686912304807	13.5115703506971	8.81841652905767	8.81841652905767	6.68644565513021	6.68644565513021	4.94151760038266	4.94151760038266	3.29586901673317	3.29586901673317	-3.85	3158507.95629585	17.558178423532	6.707470594054	2.83194605316655	162.181496511842	15.4545089519094	23.4610004219111	0	0	0	0	0	9.96795704189442	5.26189155473849	0	12.1327341369232	54.8032971483187	11.7602950633101	29.270101959904	4.73686295380005	16.8512642130676	5.26189155473849	14.9519355628416	0	13.8474743993812	12.8434650184397	59.2854004574737	0	34.3334921191671	10.4705304309622	5.81786277783503	5.74951183328391	0	22.0617331041192	0	25.178587266912	16.690354475091	42.5950459823827	0	33.5481604083234	0	100.61	0	5.26189155473849	0	0	28.3326217509259	27.9098162519104	11.7602950633101	7.10979754127753	30.331835342308	35.9510198225295	15.4545089519094	5.24193884290236	0	12.2929934334845	9.66921613709763	12.9469733690278	1.64422159758965	13.8140619592649	1.49538630112539	4.1135139805722	1.61502771226894	0.136363636363636	28	3	6	0	0	0	2	2	4	5	2	6	3	0	0	0	4	4.37122	109.9141	5.05256627811295
CHEMBL4078848	COc1ccc(-c2c3[nH]c4ccccc4c3cc[n+]2CC(=O)c2ccc3ccccc3c2)cc1.[Br-]	13.3989338555798	0	13.3989338555798	0	0.278592618257187	523.43	500.246	522.094290076	172	0	0.236798567383204	-1	1	0.236798567383204	0.828571428571429	1.57142857142857	2.37142857142857	79.9040005185902	10.0319626478778	2.23331611194255	-2.0747999993633	2.31323077460595	-2.99600688391169	6.10046419719313	-0.670718506782611	2.53499617291434E-06	1686.69092864856	23.0703388540064	19.1637360068471	20.7497325459618	16.7078412358562	11.3041935081009	11.3041935081009	8.46511266886016	8.46511266886016	6.44025367054927	6.44025367054927	4.70575724836719	4.70575724836719	-3.96	132233756.011047	22.8135764475303	9.35445686254469	4.0848087761335	213.111960800575	26.7022923268735	11.2662125509002	6.19684357161308	18.021929347126	0	0	4.79453718407182	0	4.56709964779136	0	54.5973036161545	47.1706508396993	33.4824191984015	7.10979754127753	31.0799506377895	38.3615432394566	0	4.98397852094721	0	6.54475640591258	7.10979754127753	108.822168158696	0	17.0068913198294	26.2854134537177	0	5.74951183328391	0	17.8770210085897	6.54475640591258	0	10.3579886757688	103.258716666999	0	43.8356777796372	0	45.97	0	4.79453718407182	0	29.3094522044038	5.563451491697	44.1989653984563	5.3862242144648	7.10979754127753	83.5603480409438	29.2494467947936	4.73686295380005	7.39833290905115	0	16.9868237488088	4.50093258375716	4.79576872271178	0.867905312665345	32.3649566195704	2.01500590513983	0.241079380826405	1.66252815080245	0.066666666666667	35	1	4	0	0	0	4	2	6	2	1	5	5	0	0	0	6	3.3243	136.2662	4.99567862621736
CHEMBL4162814	COc1ccc(-c2c3c(N)c4c(nc3nc3[nH]nc(-c5ccccc5)c23)Sc2ccccc2N4)cc1	6.92854828042328	0.570843385193583	6.92854828042328	0.570843385193583	0.256205601007038	488.576	468.416	488.14193026	174	0	0.165257812136701	-0.496767818306805	0.496767818306805	0.165257812136701	0.833333333333333	1.61111111111111	2.41666666666667	32.1665913247154	9.94904495896584	2.26116536571429	-2.22803195814516	2.49682833072962	-2.07034040017653	7.9928013891348	0.414624887208072	1.57882989615047	1780.63267403425	24.2250393923857	19.2410411360824	20.0575377170101	17.7078412358562	11.4603377240128	12.2768343049406	8.50461012187488	9.53525900380124	6.42779406356911	7.49246363636746	4.72108685232815	5.70019108149262	-4.56	452930947.591956	20.7826131382862	7.99634267269807	3.11441650225296	210.288091829778	15.7873190349686	16.4693998068016	11.2943544415355	0	0	0	5.09868180830104	9.96795704189442	5.09868180830104	0	66.3591885655456	29.8289197655434	16.0223864589118	34.9444047942578	4.73686295380005	50.8908466439068	0	20.1653206584965	0	9.92144345418702	18.1602536224461	78.8627718900009	0	28.1337943032234	15.7873190349686	17.0621588240507	5.74951183328391	11.7618849493911	27.275118199774	0	0	0	88.784215344188	0	44.4510853404045	0	101.74	0	0	0	0	16.981740716219	60.2024587357071	0	18.8716824906686	72.7964048215393	21.58051928907	20.4384874728566	5.40881973589571	1.58961074012301	10.9558368264478	13.7991741979161	14.2946213483353	0.779612878946358	26.1782804845929	0	0	1.66071045440953	0.035714285714286	36	4	7	0	1	1	3	3	6	7	3	8	3	0	0	0	7	6.6391	144.8738	4.46218090492673
CHEMBL1765307	COc1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c24)-c2ccccc2C3=O)c(OC)c1OC	13.4603112402368	-0.696495293977707	13.4603112402368	0.063741680314101	0.44811701700444	431.404	414.268	431.111735264	160	0	0.326845025713153	-0.492714582861661	0.492714582861661	0.326845025713153	0.75	1.46875	2.15625	16.530277750524	9.93626952096832	2.34613920455058	-2.17898514737816	2.49017826907906	-2.23424554262032	6.26350228494461	0.103912774505909	2.01149602038372	1550.38776274464	22.5681851428933	17.3608049534209	17.3608049534209	15.4939322604921	9.63473720999572	9.63473720999572	7.09885317625239	7.09885317625239	5.51066352618968	5.51066352618968	4.20706877341802	4.20706877341802	-4.4	25478286.6856368	19.5568178176574	7.08595213319459	2.57268572643214	180.165339298909	14.2105888614001	5.64717722076773	17.2822686129328	5.74951183328391	5.55926689505201	5.68974339820347	19.5570314100381	9.77851570501903	0	0	24.2654682738464	12.1327341369232	22.253805966788	37.9729963248429	19.005126045472	16.8166463815975	0	14.9519355628416	0	0	21.3293926238326	68.3631900555628	0	39.6328179697912	25.4595991546556	0	17.2485354998517	0	42.0645731330392	0	0	15.9214401674658	45.9872767789133	0	33.417683905172	0	123.37	11.2490102932555	14.3836115522155	0	28.1296097065784	39.4467576282043	0	21.3293926238326	36.3982024107697	0	14.9519355628416	14.2105888614001	16.4848939716689	0	47.6697831337667	0.064838907785337	1.12892076905245	0.716116386369364	10.3623109147113	0	0	4.40646924997935	0.130434782608696	32	2	9	1	0	1	2	2	4	7	2	9	4	0	0	0	5	2.5156	116.9449	6.04575749056068
CHEMBL1765237	COc1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c24)-c2ccccc2C3=O)cc1	13.1782797933988	-0.649778210539394	13.1782797933988	0.141501034055597	0.496022256009967	371.352	358.248	371.090605896	136	0	0.326845025602197	-0.496767818306568	0.496767818306568	0.326845025602197	0.857142857142857	1.57142857142857	2.28571428571429	16.4653061779135	9.94872149860098	2.32829019490842	-2.11422403184585	2.42128113150361	-2.23326338230176	6.26015203311836	0.103914436797398	1.96755807474547	1398.33981713233	19.4134846045141	14.6990089108724	14.6990089108724	13.579718698119	8.57067594112709	8.57067594112709	6.44547475227571	6.44547475227571	4.91583724574831	4.91583724574831	3.68593986896849	3.68593986896849	-4	4109375.65411311	16.1938775510204	5.75	2.16128313655603	157.208364611102	4.73686295380005	11.3966890540516	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	9.77851570501903	0	0	36.3982024107697	17.6961856286202	16.690354475091	23.7534012422878	9.53140013787187	16.8166463815975	0	14.9519355628416	0	0	7.10979754127753	80.495924192486	0	28.1337943032234	15.9858732470555	0	5.74951183328391	0	27.8449780504841	0	0	15.9214401674658	58.1200109158365	0	33.417683905172	0	104.91	11.2490102932555	14.3836115522155	0	16.8166463815975	39.2606972866173	0	0	49.5743670205088	6.06636706846161	14.9519355628416	4.73686295380005	5.2017522273168	0	46.9128200989226	0.170993480725624	2.01843746616339	0.45102237654321	14.1852984955461	0	0	1.55967585478228	0.047619047619048	28	2	7	1	0	1	2	2	4	5	2	7	2	0	0	0	5	2.4984	103.8409	6.05551732784983
CHEMBL272078	COc1ccc(-c2c[nH]c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1N	12.5141321019148	-0.311423663601242	12.5141321019148	0.311423663601242	0.645701456430992	371.393	350.225	371.148120772	142	0	0.330113244875709	-0.494600766542267	0.494600766542267	0.330113244875709	0.888888888888889	1.51851851851852	2.03703703703704	16.5302776603955	10.1121563747942	2.1792214159908	-2.15427650698937	2.39596244881972	-2.15796663585285	5.70180433724172	0.323969567915385	2.2113458131357	997.419974819467	19.5516772849483	15.5299069321467	15.5299069321467	13.0319370629529	8.08319409514133	8.08319409514133	5.65474653732963	5.65474653732963	4.20951203768875	4.20951203768875	2.92739285255953	2.92739285255953	-3.55	1505174.68475957	18.2473568111903	7.364907460058	3.16670204001784	155.599733592852	29.6650978133096	5.74951183328391	11.4990236665678	5.74951183328391	0	5.68974339820347	4.56709964779136	4.79453718407182	0	0	0	18.1991012053848	23.8930292002333	45.5078907093257	18.9474518152002	5.68738627468356	0	9.55107816873857	0	0	34.1728576422723	47.0129594961964	0	39.9428130943646	30.3708626905659	5.68738627468356	22.9980473331356	0	37.9902683338487	0	0	0	41.323216097993	0	16.944765761229	0	100.73	0	4.79453718407182	0	5.68974339820347	40.0667478773512	5.563451491697	25.896492271624	37.572109386737	6.06636706846161	4.98397852094721	24.6811192923624	22.8110953958919	0	15.2224192964223	0	8.11014033540414	1.90169891295974	8.72603888468968	1.61782478269085	0	6.11078239194144	0.210526315789474	27	3	8	0	0	0	2	1	3	7	2	8	6	0	0	0	3	2.4492	102.4461	4.30277065724028
CHEMBL576344	COc1ccc(-c2c[nH]c3c2C(=O)c2[nH]cc4c2C3=NCC4)cc1	13.054304925674	0.027007458847737	13.054304925674	0.027007458847737	0.596548459945436	317.348	302.228	317.11642672	118	0	0.212230615656172	-0.496767818271865	0.496767818271865	0.212230615656172	1.04166666666667	1.83333333333333	2.625	16.4652798080502	9.85350847890832	2.35675478445955	-2.19576082100122	2.36811513117662	-2.24002277573917	6.31122722245266	0.102941678143169	1.71546229359692	1005.91396028975	16.2587840661348	13.1420253539385	13.1420253539385	11.7751882454787	7.93595227871299	7.93595227871299	6.05421697557298	6.05421697557298	4.82184491702409	4.82184491702409	3.65137646275242	3.65137646275242	-3.08	878395.647032243	13.3673177732146	4.707452375495	1.63710808530525	137.947350453989	14.7048199956945	5.74951183328391	0	5.78324494636494	0	0	9.78694191670749	0	0	0	12.1327341369232	29.6804587432432	30.0653465325327	29.7727900254422	9.53140013787187	11.4949299491356	0	9.96795704189442	4.99240473263567	6.42082162292601	13.6545539471901	64.7373658818605	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	35.1174409382202	6.42082162292601	0	32.8727476488597	41.6515601497083	0	11.126902983394	0	70.24	0	4.79453718407182	0	5.78324494636494	11.2573794865455	46.8110573348326	5.563451491697	7.10979754127753	36.6591554170726	14.9603617745301	4.73686295380005	5.21272677385412	0	24.171697315698	0	7.1159742593599	0.820925391697848	7.73458942218863	4.71550473355054	0.754113396123677	1.64113537419391	0.157894736842105	24	2	5	1	1	2	1	2	3	3	2	5	2	0	0	0	5	2.9563	91.2159	4.25414480482627
CHEMBL575780	COc1ccc(-c2c[nH]c3c2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1	13.8031108628024	-4.13160164595072	13.8031108628024	0.02467775721522	0.377095589410327	489.553	466.369	489.135841836	178	0	0.267794077066753	-0.496767818271865	0.496767818271865	0.267794077066753	0.971428571428571	1.65714285714286	2.28571428571429	32.2333261134076	9.86492412416922	2.4028222496358	-2.16474234107667	2.3776040598786	-2.25817278049231	7.89611852833551	0.097323394536029	1.69909960983839	1577.0928242075	24.9050484360768	19.1617698617421	19.9782664426698	16.772424038959	10.9930195729905	12.4330829017912	8.36963454746345	10.1845644444237	6.22032961352637	7.89409741173515	4.43822397266203	5.82593834308135	-3.95	108142445.709906	22.8230936648481	8.36800831710253	3.51198810864647	201.952055618186	15.4545089519094	17.1373678229808	5.78324494636494	5.78324494636494	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	55.2816864857696	17.9571386349231	23.1321840001893	22.7437343062726	21.5897810461375	0	8.95638442918432	5.73366747716219	18.2400422981344	13.6545539471901	94.566285647404	0	16.8764148166779	10.4705304309622	0	5.74951183328391	0	42.5952252534332	16.4441127763336	6.92373719969062	43.2307363246285	65.8201071664368	0	11.126902983394	0	124.25	21.5897810461375	18.0068713524726	0	40.3758204774473	16.8764148166779	15.0993088916311	18.3295777085363	49.7048435236603	6.92373719969062	4.98397852094721	10.4705304309622	33.1935255945885	0	30.3840035375222	0	8.55624309982075	-0.316891436759605	13.4456026649625	3.18692677500803	2.03816846757004	-2.57091203604576	0.153846153846154	35	3	8	1	0	1	2	2	4	7	2	9	6	0	0	0	5	3.31382	130.5989	5.3767507096021
CHEMBL575568	COc1ccc(-c2c[nH]c3c2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1	13.8889755500966	-4.14705976504723	13.8889755500966	0.023787854236954	0.377095589410327	489.553	466.369	489.135841836	178	0	0.267793146705898	-0.496767818271865	0.496767818271865	0.267793146705898	0.971428571428571	1.65714285714286	2.28571428571429	32.2333261133771	9.87005532198551	2.40311513327888	-2.1664476461471	2.37728874959424	-2.25802073057383	7.89612098024456	0.097344308075044	1.71998453336515	1577.0928242075	24.9050484360768	19.1617698617421	19.9782664426698	16.772424038959	10.9930195729905	12.4330829017912	8.36963454746345	10.1845644444237	6.22032961352637	7.89409741173515	4.43822397266203	5.82593834308135	-3.95	108150030.112119	22.8230936648481	8.36800831710253	3.51198810864647	201.952055618186	15.4545089519094	11.4434398281324	0	11.5664898927299	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	55.2816864857696	17.9571386349231	28.8261119950378	22.7437343062726	21.5897810461375	0	8.95638442918432	5.73366747716219	18.2400422981344	13.6545539471901	94.566285647404	0	16.8764148166779	10.4705304309622	0	5.74951183328391	0	42.5952252534332	16.4441127763336	6.92373719969062	43.2307363246285	65.8201071664368	0	11.126902983394	0	124.25	21.5897810461375	18.0068713524726	0	40.3758204774473	22.4398663083749	9.53585739993411	18.3295777085363	49.7048435236603	6.92373719969062	4.98397852094721	10.4705304309622	33.3576547202533	0	30.4140841584285	0	8.44867606275745	-0.329971801673051	13.3861618712492	3.19065055872838	2.04244517787776	-2.59303408095486	0.153846153846154	35	3	8	1	0	1	2	2	4	7	2	9	6	0	0	0	5	3.31382	130.5989	4.50445566245355
CHEMBL579047	COc1ccc(-c2c[nH]c3c2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1	13.5637445410263	-4.0654308912755	13.5637445410263	0.038881864063107	0.452673815685172	446.484	428.34	446.093642676	160	0	0.267783727065274	-0.496767818271865	0.496767818271865	0.267783727065274	0.875	1.5625	2.21875	32.2333258559096	9.89129985045891	2.38226888080683	-2.16171553392932	2.35987055536588	-2.25327340450067	7.89608482401976	0.097403247321621	1.66122810714794	1490.96718700902	22.6205913857006	17.247556299369	18.0640528802968	15.3237356339753	9.81455122526673	11.2546145540674	7.53103455993055	9.34596445689084	5.6249250970762	7.31499976383608	3.93372426974626	5.28358549309499	-3.91	27805936.8365136	20.0184438894543	7.06456390211878	2.83674457852056	183.88228069238	9.72084147474726	11.4434398281324	0	11.5664898927299	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	42.8190240336957	17.9571386349231	28.8261119950378	22.7437343062726	21.5897810461375	0	8.95638442918432	0	11.8192206752084	7.10979754127753	95.0692012241686	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	36.0504688475207	10.0232911534076	6.92373719969062	37.6672848329315	71.8864742348984	0	11.126902983394	0	98.23	21.5897810461375	18.0068713524726	0	27.4102424486087	16.8764148166779	9.53585739993411	24.3959447769979	49.7048435236603	6.92373719969062	4.98397852094721	4.73686295380005	32.6485342116873	0	29.6110297839009	0	2.34226948418974	-0.29584938433385	14.7541511790527	2.84877035272327	1.85143510617886	-2.51034073339887	0.083333333333333	32	1	7	1	0	1	2	2	4	6	1	8	4	0	0	0	5	3.81262	117.8405	4.31695296176115
CHEMBL573146	COc1ccc(-c2c[nH]c3c2C(=O)c2ccn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1	13.3482752618954	-4.04997277217898	13.3482752618954	0.039771767041373	0.452673815685172	446.484	428.34	446.093642676	160	0	0.267784657350516	-0.496767818271865	0.496767818271865	0.267784657350516	0.875	1.5625	2.21875	32.2333258559401	9.88849403085263	2.38164724264732	-2.1587942046164	2.3592902594175	-2.25347592384764	7.89608236823396	0.097378810901291	1.62696440390454	1490.96718700902	22.6205913857006	17.247556299369	18.0640528802968	15.3237356339753	9.81455122526673	11.2546145540674	7.53103455993055	9.34596445689084	5.6249250970762	7.31499976383608	3.93372426974626	5.28358549309499	-3.91	27807584.0078362	20.0184438894543	7.06456390211878	2.83674457852056	183.88228069238	9.72084147474726	17.1373678229808	5.78324494636494	5.78324494636494	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	42.8190240336957	17.9571386349231	23.1321840001893	22.7437343062726	21.5897810461375	0	8.95638442918432	0	11.8192206752084	7.10979754127753	95.0692012241686	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	36.0504688475207	10.0232911534076	6.92373719969062	37.6672848329315	71.8864742348984	0	11.126902983394	0	98.23	21.5897810461375	18.0068713524726	0	27.4102424486087	11.3129633249809	15.0993088916311	24.3959447769979	49.7048435236603	6.92373719969062	4.98397852094721	4.73686295380005	32.479539527006	0	29.592257033365	0	2.42732533674281	-0.281663174094474	14.8215532998588	2.84877035272327	1.85048232808042	-2.48826470368189	0.083333333333333	32	1	7	1	0	1	2	2	4	6	1	8	4	0	0	0	5	3.81262	117.8405	4.60906489289662
CHEMBL4069723	COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3cnc4ccccc4c23)cc1	5.34022743701402	0.83960133744856	5.34022743701402	0.83960133744856	0.28619421057489	441.328	424.192	440.052425264	140	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.793103448275862	1.51724137931034	2.27586206896552	79.9187312632747	9.96078061042875	2.13077133804218	-2.1279393269498	2.36033764792155	-1.92626065378925	9.10300000162195	0.414623923007594	1.83867113960868	1329.43348660084	19.7943179720676	15.7635437231278	17.3495402622425	14.2246779882618	9.31648403826341	10.1094823078208	6.82603943609326	7.74171496488495	5.08775570296901	5.61642121600724	3.63637471729979	3.9007074738189	-3.24	7708492.36205636	17.8312293328709	7.29942896102725	3.25633656557237	176.694251506533	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	0	58.3945133771806	47.5251053941637	20.808619436459	30.0339705429716	4.73686295380005	37.7357937621115	0	9.96795704189442	0	0	7.10979754127753	89.5323349774464	0	28.1337943032234	4.73686295380005	0	5.74951183328391	15.9299438979493	17.077754583172	0	0	0	89.5323349774464	0	44.1901323341016	0	35.01	0	0	0	0	0	54.4123636832179	0	7.10979754127753	48.6614130508444	57.3121248296662	9.72084147474726	6.38659571719494	3.5073902928047	9.57306521026939	2.21509508587386	6.09342240409836	0.83960133744856	26.7511936775623	1.86810185185185	0	1.68220108956269	0.04	29	0	3	0	0	0	3	2	5	3	0	4	3	0	0	0	5	6.8881	122.168	5.1705675663824
CHEMBL4102213	COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3cnc4ccccc4c23)cc1	6.0729906960185	0.706090502403149	6.0729906960185	0.706090502403149	0.315141913315312	396.877	379.741	396.102940844	140	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.793103448275862	1.51724137931034	2.27586206896552	35.4956917977438	9.96071887980077	2.1309226080271	-2.12779992641692	2.36018783761542	-1.92614725660309	6.301965037814	0.414623919944125	1.83867113960868	1329.43348660084	19.7943179720676	15.7635437231278	16.5194726691462	14.2246779882618	9.31648403826341	9.69444851127264	6.82603943609326	7.26247521656525	5.08775570296901	5.33973201830849	3.63637471729979	3.76236287496953	-3.43	7708492.36205636	17.6538077144287	7.19033627292912	3.19695088836287	173.129970127774	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	0	54.0655093694638	47.5251053941637	21.3585332343679	30.0339705429716	4.73686295380005	33.4067897543946	0	9.96795704189442	0	0	7.10979754127753	90.0822487753554	0	28.1337943032234	4.73686295380005	0	5.74951183328391	11.6009398902325	17.077754583172	0	0	0	85.059615461614	5.02263331374133	44.1901323341016	0	35.01	0	0	0	0	5.02263331374133	49.9396441673855	0	7.10979754127753	60.7941471877676	29.2494467947936	21.3217813649798	5.33217352511395	6.0729906960185	9.5316763213805	2.89077063628798	5.93058190242053	0.830149176954733	26.1628808635094	1.85129801097394	0	1.67525664511824	0.04	29	0	3	0	0	0	3	2	5	3	0	4	3	0	0	0	5	6.779	119.478	5.81502480930174
CHEMBL4083488	COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3cnc4ccccc4c23)cc1	5.35997142928548	0.840864897606351	5.35997142928548	0.840864897606351	0.334143096509225	405.501	382.317	405.184112356	152	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.774193548387097	1.48387096774194	2.19354838709677	16.4652743267388	9.95975084668435	2.13320289633262	-2.14536010724261	2.36137219225307	-2.07467974353596	6.11887009499283	0.414623839616314	1.77902483967178	1374.2367244819	21.3716682412572	17.8327928456185	17.8327928456185	15.1353615907848	10.2455357905087	10.2455357905087	7.76044762660435	7.76044762660435	5.62723652329357	5.62723652329357	3.94605863471488	3.94605863471488	-3.92	18914605.6043945	19.0678538218307	7.72569769965278	3.46322321172077	181.316421799888	9.63677268465053	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	0	42.4645694792313	47.5251053941637	36.1186301606645	30.0339705429716	4.73686295380005	27.4932361388457	0	9.96795704189442	0	0	26.1050512374824	85.059615461614	0	28.1337943032234	9.63677268465053	5.68738627468356	5.74951183328391	0	31.1730985485263	0	0	0	85.059615461614	0	44.1901323341016	0	38.25	0	0	0	0	0	55.627030442069	0	7.10979754127753	44.5576558108139	64.4811918679522	9.72084147474726	5.35997142928548	0	11.7373423697802	2.21967803659317	7.28306388756376	0.840864897606351	27.0753660444894	1.87736111111111	0	5.77301889023716	0.111111111111111	31	0	4	0	0	0	3	2	5	4	0	4	4	0	0	0	5	6.1916	128.795	5.52520118119937
CHEMBL4095729	COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc3cnc4ccccc4c23)cc1.Cl	11.010865857848	-0.406307888557999	11.010865857848	0	0.180881298303357	443.89	425.746	443.103669116	158	0	0.26896746983934	-0.496767818329505	0.496767818329505	0.26896746983934	0.875	1.5625	2.25	35.453001486164	9.96001269849238	2.14023827937359	-2.12706175673655	2.36128579308791	-1.93290215581725	6.11883150409438	-0.3844309740715	2.44999707651199E-06	1435.57062891132	21.3716682412572	17.0575377170101	17.8740342979378	15.1353615907848	9.71625697117889	9.71625697117889	7.12313022068948	7.12313022068948	5.32165725447714	5.32165725447714	3.76963236160495	3.76963236160495	-4.03	18914605.6043945	21.2115277046365	8.60747635208083	3.72062642448971	189.632772875941	4.73686295380005	5.74951183328391	0	0	5.68738627468356	0	15.0982967897128	4.98397852094721	0	12.40703316118	30.331835342308	47.5251053941637	28.4686340575498	34.9572815917893	9.66017400261772	39.9002693000257	0	9.96795704189442	0	0	7.10979754127753	95.1739337303796	0	28.1337943032234	4.73686295380005	5.68738627468356	5.74951183328391	12.40703316118	22.0010656319896	0	10.1143182687656	0	85.059615461614	0	44.1901323341016	0	78.15	4.92331104881767	10.1143182687656	0	18.0944194358635	0	49.9396441673855	12.1327341369232	25.4393752498138	54.5973036161545	4.98397852094721	9.72084147474726	5.30895102112222	0	20.009313599529	13.047899266342	5.27373534133046	0.781693299973215	24.3261298515282	1.77736111111111	0	1.64158317573049	0.04	32	0	6	0	0	0	3	2	5	5	0	7	4	0	0	0	5	6.45560000000001	128.3704	5.44538971477384
CHEMBL4060441	COc1ccc(-c2cc(-c3cccc(C#N)c3)nc3cnc4ccccc4c23)cc1	9.28878611574679	0.608361930477731	9.28878611574679	0.608361930477731	0.356439572390431	387.442	370.306	387.137162164	142	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.833333333333333	1.66666666666667	2.46666666666667	16.4652714293221	9.95744462506818	2.13366797464878	-2.12837370524292	2.35964363394071	-1.92976340078321	6.11882961018518	0.414623840181394	1.84461315874844	1433.15743135011	20.5014247532541	16.3327928456185	16.3327928456185	14.7626827907226	9.60110859950878	9.60110859950878	7.01175440302102	7.01175440302102	5.23520455747025	5.23520455747025	3.76379394182519	3.76379394182519	-4.23	13276059.8815576	17.8405715039127	7.30518597771213	3.03055666621232	173.584225696757	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	5.26189155473849	0	42.4645694792313	47.5251053941637	16.3358999206266	41.6666433474609	4.73686295380005	21.8058498641621	5.26189155473849	9.96795704189442	0	0	7.10979754127753	90.623066953311	0	34.2030156160156	4.73686295380005	0	5.74951183328391	0	17.077754583172	0	11.3311128675308	5.563451491697	85.059615461614	0	44.1901323341016	0	58.8	0	5.26189155473849	0	0	5.563451491697	49.9396441673855	0	13.1761646097391	54.727780119306	35.3186681075859	9.72084147474726	5.32838111834952	0	9.49946758912217	11.4106363404046	6.20316971790502	0.810723353059212	27.9295249597543	1.82176028281683	0	1.66300330525501	0.038461538461539	30	0	4	0	0	0	3	2	5	4	0	4	3	0	0	0	5	5.99728	119.183	5.50210325708678
CHEMBL4083938	COc1ccc(-c2cc(-c3cccc4ccccc34)nc3cnc4ccccc4c23)cc1	5.38166867383987	0.840660434309424	5.38166867383987	0.840660434309424	0.28653457064689	412.492	392.332	412.15756326	152	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.65625	1.40625	2.25	16.4652729508247	9.94547910059456	2.14292854394878	-2.13774827078928	2.37384131781985	-1.93249231772822	6.12515709531971	0.414623855019457	1.70759928413687	1598.55973930596	21.4929885848168	17.6176300576874	17.6176300576874	15.8139943857389	10.6275018017588	10.6275018017588	7.84585541756986	7.84585541756986	6.0133579747178	6.0133579747178	4.4545856183679	4.4545856183679	-4.24	48590573.827622	18.5226829824632	7.46879316482734	2.98305841975289	185.508368432627	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	0	72.7964048215393	46.16481968617	16.3358999206266	30.0339705429716	4.73686295380005	32.5782982930917	0	9.96795704189442	0	0	7.10979754127753	103.258716666999	0	28.1337943032234	4.73686295380005	0	5.74951183328391	0	17.077754583172	0	0	0	103.258716666999	0	54.9625807630312	0	35.01	0	0	0	0	0	49.9396441673855	10.7724484289296	7.10979754127753	30.4623118454595	77.7803833424865	9.72084147474726	5.38166867383987	0	9.76454648179035	4.61421431013738	6.17571414689741	0.840660434309424	33.4791896588948	1.88821475812547	0	1.68912486933861	0.03448275862069	32	0	3	0	0	0	4	2	6	3	0	3	3	0	0	0	6	7.27880000000001	131.974	5.47082639673828
CHEMBL4077706	COc1ccc(-c2cc(-c3cccc4ccccc34)nc3cnc4ccccc4c23)cc1.Cl	5.38166867383987	0	5.38166867383987	0	0.259997475369317	448.953	427.785	448.134240972	160	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.666666666666667	1.39393939393939	2.21212121212121	35.4530015101403	9.94547910059448	2.1429387660775	-2.13774827419031	2.37385524193856	-1.93249232206431	6.12521387097283	0.414623834454133	2.28166395004781E-06	1605.02474524479	21.4929885848168	18.0258783481513	18.842374929079	15.8139943857389	10.6275018017588	10.6275018017588	7.84585541756986	7.84585541756986	6.0133579747178	6.0133579747178	4.4545856183679	4.4545856183679	-3.95	48590573.827622	20.9251673643519	8.53079255082033	3.56703918584076	197.661461685177	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	12.40703316118	72.7964048215393	46.16481968617	16.3358999206266	30.0339705429716	4.73686295380005	44.9853314542717	0	9.96795704189442	0	0	7.10979754127753	103.258716666999	0	28.1337943032234	4.73686295380005	0	5.74951183328391	12.40703316118	17.077754583172	0	0	0	103.258716666999	0	54.9625807630312	0	35.01	0	0	0	12.40703316118	0	49.9396441673855	10.7724484289296	7.10979754127753	30.4623118454595	77.7803833424865	9.72084147474726	5.38166867383987	0	9.76454648179035	4.61421431013738	6.17571414689741	0.840660434309424	33.4791896588948	1.88821475812547	0	1.68912486933861	0.03448275862069	33	0	3	0	0	0	4	2	6	3	0	4	3	0	0	0	6	7.70060000000001	139.222	5.80493100353141
CHEMBL4070584	COc1ccc(-c2cc(-c3ccccc3)nc3cnc4ccccc4c23)cc1	5.33347475237672	0.844369664660069	5.33347475237672	0.844369664660069	0.362384779849739	362.432	344.288	362.141913196	134	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.714285714285714	1.46428571428571	2.25	16.4652690656871	9.96081482883107	2.12848082920004	-2.1266391604468	2.35749392972783	-1.92517549532339	6.11862991145658	0.414623931716145	1.86040786892451	1279.01283529426	18.9240744840645	15.4629295193082	15.4629295193082	13.8308311381445	9.21681819923584	9.21681819923584	6.6851718150469	6.6851718150469	5.01732310085482	5.01732310085482	3.62463895684327	3.62463895684327	-3.72	5454015.80676856	16.4534063687234	6.78162813232378	2.77659122282258	162.826703900892	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	0	60.6636706846161	35.3923712572404	16.3358999206266	30.0339705429716	4.73686295380005	21.8058498641621	0	9.96795704189442	0	0	7.10979754127753	91.1259825300757	0	28.1337943032234	4.73686295380005	0	5.74951183328391	0	17.077754583172	0	0	0	91.1259825300757	0	44.1901323341016	0	35.01	0	0	0	0	0	49.9396441673855	0	7.10979754127753	54.727780119306	41.3821809317169	9.72084147474726	5.33347475237672	0	9.55208868385636	2.22997934513312	6.16671637482153	0.844369664660069	28.8171631677873	1.87215277777778	0	1.68405523358716	0.04	28	0	3	0	0	0	3	2	5	3	0	3	3	0	0	0	5	6.12560000000001	114.468	5.51328622401752
CHEMBL4104164	COc1ccc(-c2cc(-c3ccccc3Cl)nc3cnc4ccccc4c23)cc1	6.47077494319498	0.674795622080074	6.47077494319498	0.674795622080074	0.315141913315312	396.877	379.741	396.102940844	140	0	0.118401311297852	-0.496767818329505	0.496767818329505	0.118401311297852	0.793103448275862	1.55172413793103	2.3448275862069	35.4956920394299	9.9603662356652	2.14160261309847	-2.13221266661356	2.37174251610549	-1.93021469007885	6.32912373235315	0.414623925818036	1.87059992062342	1346.68348660084	19.7943179720676	15.7635437231278	16.5194726691462	14.2415147406675	9.32246710240712	9.70043157541634	6.79899268931807	7.20619281605867	5.0975788881653	5.42716710920534	3.67475419415416	3.90729975502979	-3.43	7797549.01593683	17.6538077144287	7.19033627292912	3.09716149821799	173.129970127774	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	0	60.1318764379254	41.458738325702	21.3585332343679	30.0339705429716	4.73686295380005	33.4067897543946	0	9.96795704189442	0	0	7.10979754127753	90.0822487753554	0	28.1337943032234	4.73686295380005	0	5.74951183328391	11.6009398902325	17.077754583172	0	0	0	85.059615461614	5.02263331374133	44.1901323341016	0	35.01	0	0	0	0	5.02263331374133	49.9396441673855	0	7.10979754127753	60.7941471877676	29.2494467947936	21.3217813649798	5.33175758065955	6.47077494319498	9.51791918272257	2.83275588180125	5.68797087147616	0.824040446553073	26.1020811738633	1.83832813681028	0	1.67214956069664	0.04	29	0	3	0	0	0	3	2	5	3	0	4	3	0	0	0	5	6.779	119.478	5.35095736591383
CHEMBL4075858	COc1ccc(-c2cc(-c3cccs3)nc3cnc4ccccc4c23)cc1	5.32472475237672	0.849182098765432	5.32472475237672	0.849182098765432	0.356319701014646	368.461	352.333	368.098334132	130	0	0.118401311297906	-0.496767818329505	0.496767818329505	0.118401311297906	0.888888888888889	1.74074074074074	2.51851851851852	32.1334740898364	9.97152798028624	2.13289149172192	-2.11999892398563	2.36627470135779	-1.91763373030255	7.13043399395044	0.414623979788946	1.86940578290914	1245.11410101799	18.2169677028779	14.7164772713928	15.5329738523205	13.3308311381445	8.7013028036018	9.5809556148567	6.29644783145584	7.24414202445472	4.72139559695462	5.6137680809952	3.41837357846767	4.10456718184193	-3.24	4147915.01607565	15.9717325116893	6.48666827818071	2.74666553765262	160.467067171303	4.73686295380005	5.74951183328391	0	0	0	0	4.98397852094721	4.98397852094721	0	11.3367858779347	36.3982024107697	46.838801096168	10.7724484289296	34.9111177366729	4.73686295380005	33.1426357420968	0	9.96795704189442	0	0	7.10979754127753	78.3069440951567	0	27.4474900052277	4.73686295380005	0	5.74951183328391	11.3367858779347	17.077754583172	0	0	0	78.3069440951567	0	43.5038280361059	0	35.01	0	0	0	0	0	49.2533398693898	0	18.4465834192123	30.4623118454595	52.8286107706444	9.72084147474726	5.32472475237672	1.69525686978699	10.6783946383369	4.32363009149941	5.15117108108676	0.849182098765432	22.7487587500182	1.87678240740741	0	1.68543264405548	0.043478260869565	27	0	3	0	0	0	2	3	5	4	0	4	3	0	0	0	5	6.1871	112.345	5.16266413198499
CHEMBL3775249	COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)ncn2)cc1	14.7263407030775	-0.625085774740773	14.7263407030775	0.023636186211042	0.364355629323251	455.449	437.305	455.139367656	168	0	0.27390288060464	-0.496767802932088	0.496767802932088	0.27390288060464	0.970588235294117	1.82352941176471	2.61764705882353	19.1422626179258	10.1154552402072	2.13557830853269	-2.10163052620211	2.30858979894275	-2.13869033202767	6.02932035015502	0.101732225754636	1.31943240204588	1483.97200862653	23.4929885848168	17.9499036303658	17.9499036303658	16.6016880859736	10.2785875867869	10.2785875867869	7.26741710684256	7.26741710684256	5.11534088872421	5.11534088872421	3.40062488836499	3.40062488836499	-4.79	96140849.8397913	21.0765720800204	8.98640332877823	4.26398244399145	192.986349007663	19.7744930325536	29.1674489569485	11.5667326743298	0	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	0	54.5973036161545	29.7108919780683	18.1899497505908	18.6586781393467	22.6279674392676	0	19.9359140837888	0	0	12.4265861452839	90.8958267385011	0	28.5059149863972	14.7905145116064	10.0778013223584	17.2485354998517	0	32.9528913544179	0	5.8172208410459	10.4884651789203	79.3846779026068	0	22.290780921778	0	102.02	11.7244005703974	9.18495223174664	0	17.1308261028159	22.840128882184	10.9496757061618	18.4600542116878	55.9016870952734	12.1327341369232	25.2527026877952	9.4737259076001	25.61483109211	0	28.1382428048407	3.38491342041636	2.42908501010998	0.08748704226301	16.4830967830737	4.60888264386079	0	1.58679453665872	0.04	34	2	8	0	0	0	2	3	5	6	2	9	6	0	0	0	5	5.2122	124.5409	5.59006687666871
CHEMBL3774756	COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)ncn2)cc1	12.7278069529643	-0.329634240085178	12.7278069529643	0.266463094752236	0.384391889521314	437.459	418.307	437.148789468	162	0	0.273901283895935	-0.496767802932088	0.496767802932088	0.273901283895935	0.909090909090909	1.6969696969697	2.48484848484848	16.481379532443	10.1156007817667	2.11145914370947	-2.09023334392214	2.28730635548944	-2.13556352999135	6.02909869251671	0.10173388570575	1.28296955974499	1412.48746903998	22.6227450968137	17.6492894265462	17.6492894265462	16.1910044834506	10.1729386836156	10.1729386836156	7.14659339916183	7.14659339916183	5.04567068551576	5.04567068551576	3.35407482709666	3.35407482709666	-4.72	66740446.9534218	20.1976612939137	8.79646921635171	4.35377081931527	188.820813604737	19.7744930325536	34.9169607902324	0	0	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	0	66.7300377530777	23.6445249096067	18.1899497505908	14.2682630916719	22.6279674392676	0	19.9359140837888	0	0	12.4265861452839	91.1449729659169	0	28.5059149863972	14.7905145116064	5.68738627468356	17.2485354998517	0	32.9528913544179	0	0	10.4884651789203	85.4510449710685	0	22.290780921778	0	102.02	0	4.79453718407182	0	11.6011077242	22.8803379360998	22.3463647602134	6.32732007476454	49.7048435236603	36.5286789139211	25.2527026877952	9.4737259076001	11.1536901490812	0	28.417055819244	3.74667267967562	3.16006526332238	1.76319631031958	19.9363405381249	4.87788538384567	0	1.61176052305328	0.04	33	2	8	0	0	0	2	3	5	6	2	8	6	0	0	0	5	5.0731	124.5829	5.00744648216787
CHEMBL3753781	COc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)nc2)cc1	14.6850486676392	-0.610082582160504	14.6850486676392	0.035804153401262	0.337628850230791	454.461	435.309	454.144118688	168	0	0.273750645525437	-0.496767818294393	0.496767818294393	0.273750645525437	0.941176470588235	1.76470588235294	2.5	19.1422624808981	10.076764049361	2.12689655873637	-2.10107269874827	2.30864578707608	-2.13257820701737	6.02605665518853	0.101750646953851	1.27804489831142	1464.21662117367	23.4929885848168	18.0800403040555	18.0800403040555	16.6016880859736	10.4187903672179	10.4187903672179	7.41104420925607	7.41104420925607	5.2493114110601	5.2493114110601	3.48190506832064	3.48190506832064	-4.72	96706071.7309316	21.1428363073225	9.02887445438752	4.2887436522294	193.766701026717	19.7744930325536	22.840128882184	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	18.1991012053848	48.0280209709283	35.9077355496814	12.4960217557423	18.6586781393467	22.6279674392676	0	14.9519355628416	0	0	12.4265861452839	96.8317173038113	0	28.3754384832457	14.7905145116064	10.0778013223584	17.2485354998517	0	27.9689128334707	0	5.8172208410459	10.4884651789203	85.3205684679169	0	22.1603044186265	0	89.13	11.7244005703974	9.18495223174664	0	17.1308261028159	11.3966890540516	22.2626390311427	12.1327341369232	56.0321635984248	24.2654682738464	20.268724166848	9.4737259076001	25.5766089980964	0	24.0019073569247	3.40069673864329	2.9562546585769	0.21321198214897	18.6495232618779	4.92597100847567	0	1.60915932858946	0.038461538461539	34	2	7	0	0	0	2	3	5	5	2	8	6	0	0	0	5	5.8172	126.7459	6.18708664335714
CHEMBL3734962	COc1ccc(-c2ccc3ncc(C(N)=O)c(Nc4ccc(C(C)(C)C#N)cc4)c3c2)cn1	12.1878334869082	-0.595654462916008	12.1878334869082	0.286052931330935	0.441136616000243	437.503	414.319	437.185174976	164	0	0.251908256608173	-0.480983560530905	0.480983560530905	0.251908256608173	1.03030303030303	1.75757575757576	2.36363636363636	16.4726484181716	9.86234370635293	2.19626739378165	-2.17469559178185	2.33116852050407	-2.14613481622851	6.07779030902832	0.100063237310261	1.7994300747754	1371.21933586599	23.587211190881	18.5863405977031	18.5863405977031	15.8180302304928	10.3398248367379	10.3398248367379	8.1714425476135	8.1714425476135	5.56767180968046	5.56767180968046	3.54455730020658	3.54455730020658	-4.44	27183892.4363495	21.7792359775815	8.59511442498201	4.31990174265143	191.413604603273	15.7873190349686	0	0	5.87998833643537	5.90717972935151	0	9.77851570501903	4.98397852094721	5.26189155473849	0	18.1991012053848	55.3062127250833	35.0971161925331	35.3615478074634	9.53140013787187	28.1848772107997	5.26189155473849	9.96795704189442	5.73366747716219	19.262464868778	12.4265861452839	78.1178937427746	0	23.0761126326216	15.7873190349686	11.3747725493671	5.87998833643537	0	22.9849343125234	5.41499046939678	11.3311128675308	29.7689145668471	66.9909907593806	0	22.029827915475	0	113.92	11.3221701987483	10.0564287388103	0	5.563451491697	11.5673746111189	33.2806656818556	6.19684357161308	19.3730081813522	62.3784109470741	21.353966958693	10.4705304309622	5.13905844281819	0	20.8737553120955	13.4637466537823	10.1178777095817	-0.047916786938476	19.3534123262561	3.21121685307083	3.73523222144051	1.57028393455995	0.153846153846154	33	3	7	0	0	0	2	2	4	6	2	7	6	0	0	0	4	4.94908	128.4076	5.77989191195995
CHEMBL3736372	COc1ccc(-c2ccc3ncc(C(N)=O)c(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2)cn1.Cl	14.1082988885819	-4.57017564851703	14.1082988885819	0	0.305805858924635	558.992	532.784	558.175786412	204	0	0.417973358598684	-0.480983560530905	0.480983560530905	0.417973358598684	1.02564102564103	1.76923076923077	2.41025641025641	35.4530018829659	10.0138869623707	2.35338299854112	-2.31491538875701	2.39884119652818	-2.43768528165349	6.07860629695784	-0.136637401129314	3.52799323493358E-06	1491.87563571683	26.8632320728199	20.8795591627512	21.696055743679	18.2405333063073	11.9130005261386	11.9130005261386	8.82402435539131	8.82402435539131	6.44121207980589	6.44121207980589	4.53212046460036	4.53212046460036	-4.09	369342755.665576	27.9317315566634	11.3398258021363	5.83735055948979	228.339531197811	26.0040173698254	0	0	5.87998833643537	5.90717972935151	6.17629851744348	9.77851570501903	4.98397852094721	13.1712451430245	12.40703316118	6.06636706846161	41.9616539024667	66.963528090867	29.4407875169713	22.7026452808963	46.2792966466632	0	15.2847456459007	5.73366747716219	6.17629851744348	43.5055214997846	72.051526674313	0	17.0068913198294	26.0040173698254	30.2334039670751	5.87998833643537	12.40703316118	49.1639599361738	6.17629851744348	0	15.9214401674658	60.924623690919	0	22.029827915475	0	105.4	17.646929738492	17.9657823270963	0	35.0326434769277	42.9619388921667	17.1932700518556	19.3730081813522	35.36222157631	12.1327341369232	20.6015342499071	10.4705304309622	47.439651522889	0	22.5677570118378	6.69912340965788	7.57389354362761	-0.299808219869778	13.0342444903419	-1.60758164540006	2.15474009095068	1.52131312929827	0.222222222222222	39	4	8	0	1	1	2	2	4	7	3	12	6	0	1	1	5	4.9981	147.1013	6.00436480540245
CHEMBL3593515	COc1ccc(-c2ccc3nccc(Nc4ccccc4)c3c2)cc1	5.24078732198127	0.858925126993725	5.24078732198127	0.858925126993725	0.525682810713016	326.399	308.255	326.141913196	122	0	0.118401305529231	-0.496767818351979	0.496767818351979	0.118401305529231	0.8	1.56	2.32	16.4652661951098	10.0218692210408	2.05580569203084	-2.10947658373708	2.3005924832861	-1.92430002745617	5.95243087254669	0.414622746787799	1.76481935185873	995.346905838621	17.0622671644987	13.9383656546186	13.9383656546186	12.3308311381445	8.18627127040254	8.18627127040254	5.80996763617476	5.80996763617476	4.21769524403951	4.21769524403951	2.89525269342704	2.89525269342704	-3.33	948397.218929768	15.2125341298821	6.65336751083956	3.17058067823376	146.475253571818	10.0536515578064	5.74951183328391	0	0	0	0	4.98397852094721	0	0	0	36.3982024107697	53.5914724626253	22.957840335445	12.6264982588938	4.73686295380005	22.2776974814482	0	4.98397852094721	0	0	12.4265861452839	85.059615461614	0	16.8764148166779	10.0536515578064	11.3747725493671	5.74951183328391	0	12.0937760622247	0	0	0	85.059615461614	0	22.029827915475	0	34.15	0	0	0	0	0	39.1541122981261	0	7.10979754127753	42.5950459823827	52.7653366041848	4.73686295380005	5.24078732198127	0	4.48564814467773	4.58075079086578	5.38063326480985	0.858925126993725	26.6071336261426	1.83398936020689	0	1.67879903098879	0.045454545454546	25	1	3	0	0	0	3	1	4	3	1	3	4	0	0	0	4	5.654	103.4557	4.4089353929735
CHEMBL3754306	COc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1	14.7363407030775	-0.612740095728427	14.7363407030775	0.033636186211042	0.337628850230791	454.461	435.309	454.144118688	168	0	0.273772778768361	-0.496767818351769	0.496767818351769	0.273772778768361	0.911764705882353	1.73529411764706	2.52941176470588	19.1422624806938	10.0590342937843	2.13165556264706	-2.10346122483874	2.30946317330338	-2.13424848804941	6.0310865166291	0.10175087484292	1.31943240204588	1481.46662117367	23.4929885848168	18.0800403040555	18.0800403040555	16.6016880859736	10.4187903672179	10.4187903672179	7.40868686351321	7.40868686351321	5.24576592258739	5.24576592258739	3.5172410824284	3.5172410824284	-4.72	96140849.8397913	21.1428363073225	9.02887445438752	4.2887436522294	193.766701026717	19.7744930325536	22.840128882184	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	12.1327341369232	59.6578395310869	30.3442840579844	12.4960217557423	18.6586781393467	22.6279674392676	0	14.9519355628416	0	0	12.4265861452839	96.8317173038113	0	28.3754384832457	14.7905145116064	10.0778013223584	17.2485354998517	0	27.9689128334707	0	5.8172208410459	10.4884651789203	85.320568467917	0	22.1603044186265	0	89.13	11.7244005703974	9.18495223174664	0	17.1308261028159	11.3966890540516	22.2626390311427	12.1327341369232	49.9657965299632	30.331835342308	20.268724166848	9.4737259076001	25.6535037181853	0	24.0633175847714	3.41860835795745	2.87820632530273	0.184554943497578	18.6642937378387	4.86842912912156	0	1.60241953665872	0.038461538461539	34	2	7	0	0	0	2	3	5	5	2	8	6	0	0	0	5	5.8172	126.7459	7.69897000433602
CHEMBL3775513	COc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)n2)cc1	14.7207157030775	-0.633148258993733	14.7207157030775	0.018011186211042	0.364355629323251	455.449	437.305	455.139367656	168	0	0.292981365175129	-0.496767802932085	0.496767802932085	0.292981365175129	0.970588235294117	1.79411764705882	2.58823529411765	19.1422626251634	10.1316723835319	2.141256642753	-2.10013699542451	2.308030702326	-2.15561033696527	6.01382813080604	0.101251271130172	1.31943240204588	1483.97200862653	23.4929885848168	17.9499036303658	17.9499036303658	16.6016880859736	10.2886536935282	10.2886536935282	7.2444176915793	7.2444176915793	5.07429207824125	5.07429207824125	3.38201479855915	3.38201479855915	-4.79	96140849.8397913	21.0765720800204	8.98640332877823	4.26398244399145	192.986349007663	19.7744930325536	17.1462008873355	11.5667326743298	5.82440449799993	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	0	54.5973036161545	35.9077355496814	18.1899497505908	18.6586781393467	22.6279674392676	0	19.9359140837888	0	0	12.4265861452839	90.8958267385011	0	28.5059149863972	14.7905145116064	10.0778013223584	17.2485354998517	0	32.9528913544179	0	5.8172208410459	10.6189416820718	79.2542013994553	0	22.290780921778	0	102.02	11.7244005703974	9.18495223174664	0	17.2613026059674	22.840128882184	10.9496757061618	18.3295777085363	55.9016870952734	12.1327341369232	25.2527026877952	9.4737259076001	25.6051248759076	0	28.2008385816301	3.34784389514753	2.26118011641595	-0.041396455325394	16.579880257985	4.7930675249138	0	1.58679453665872	0.04	34	2	8	0	0	0	2	3	5	6	2	9	6	0	0	0	5	5.2122	124.5409	4.85139734519391
CHEMBL3753270	COc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c2)cc1	12.7555847307421	-0.289634240085178	12.7555847307421	0.289634240085178	0.357548770163121	436.471	416.311	436.1535405	162	0	0.273771182058681	-0.496767818351769	0.496767818351769	0.273771182058681	0.848484848484848	1.60606060606061	2.39393939393939	16.4813773107524	10.0590924351373	2.10472169903073	-2.09285062244318	2.28853730279396	-2.13090264199429	6.03086676614104	0.101752531724476	1.28296955974499	1409.98208158711	22.6227450968137	17.7794261002359	17.7794261002359	16.1910044834506	10.3131414640466	10.3131414640466	7.28786315583248	7.28786315583248	5.17609571937893	5.17609571937893	3.47069102116008	3.47069102116008	-4.65	66740446.9534218	20.2637190074748	8.8393248104044	4.37945450943724	189.60116562379	19.7744930325536	28.5896407154679	0	0	5.90717972935151	0	9.77851570501903	4.98397852094721	0	0	12.1327341369232	71.7905736680101	24.2779169895228	12.4960217557423	14.2682630916719	22.6279674392676	0	14.9519355628416	0	0	12.4265861452839	97.0808635312271	0	28.3754384832457	14.7905145116064	5.68738627468356	17.2485354998517	0	27.9689128334707	0	0	10.4884651789203	91.3869355363786	0	22.1603044186265	0	89.13	0	4.79453718407182	0	5.90717972935151	22.8803379360998	27.9098162519104	0	49.8353200268118	48.6614130508444	20.268724166848	9.4737259076001	11.1823627751565	0	24.2962458255121	3.78036761721671	3.60918657851512	1.84791853254181	22.1857679455647	5.13743186910644	0	1.62738552305328	0.038461538461539	33	2	7	0	0	0	2	3	5	5	2	7	6	0	0	0	5	5.6781	126.7879	5.01682492796219
CHEMBL3774601	COc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)n2)cc1	12.6930847307421	-0.400745351196289	12.6930847307421	0.078963094752236	0.384391889521314	437.459	418.307	437.148789468	162	0	0.292979768373763	-0.496767802932085	0.496767802932085	0.292979768373763	0.878787878787879	1.63636363636364	2.42424242424242	16.4813803066802	10.1317177652095	2.11902236248725	-2.08857229743428	2.28667430394211	-2.15300646383055	6.01358410365068	0.101252955007929	1.28296955974499	1412.48746903998	22.6227450968137	17.6492894265462	17.6492894265462	16.1910044834506	10.1830047903569	10.1830047903569	7.12359398389857	7.12359398389857	5.0046218750328	5.0046218750328	3.33546473729083	3.33546473729083	-4.72	66740446.9534218	20.1976612939137	8.79646921635171	4.35377081931527	188.820813604737	19.7744930325536	22.8957127206194	0	5.82440449799993	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	0	66.7300377530777	29.8413684812198	18.1899497505908	14.2682630916719	22.6279674392676	0	19.9359140837888	0	0	12.4265861452839	91.1449729659169	0	28.5059149863972	14.7905145116064	5.68738627468356	17.2485354998517	0	32.9528913544179	0	0	10.6189416820718	85.320568467917	0	22.290780921778	0	102.02	5.90717972935151	4.79453718407182	0	5.82440449799993	22.8803379360998	22.3463647602134	0	55.9016870952734	36.5286789139211	25.2527026877952	9.4737259076001	11.1496089328788	0	28.5050891012824	3.70960315440679	2.87216792820733	1.76236773840515	19.9939990235342	5.06207026489869	0	1.61176052305328	0.04	33	2	8	0	0	0	2	3	5	6	2	8	6	0	0	0	5	5.0731	124.5829	4.76145211231867
CHEMBL4094204	COc1ccc(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(=O)N3CCCCC3)cn4C)n2)cc1	13.1295343954344	-0.465367498596214	13.1295343954344	0.411690176380417	0.328388878179485	469.545	442.329	469.211389724	178	0	0.294541543038558	-0.496767802931977	0.496767802931977	0.294541543038558	1	1.77142857142857	2.51428571428571	16.4653109762182	10.0580369084461	2.2675217064683	-2.25315408523039	2.27492575774309	-2.39550362012058	6.4452015782411	-0.126796038682062	1.41563690333914	1387.97144324257	24.3632320728199	19.8226358512204	19.8226358512204	17.0292084409022	11.704806301219	11.704806301219	8.68658245799257	8.68658245799257	6.36910915323291	6.36910915323291	4.47715167474711	4.47715167474711	-4.2	140109741.31429	22.5852424362531	9.57797755595511	4.59451147499122	203.110617092309	19.5206609364482	5.74951183328391	0	5.94833928098649	11.6904246757164	0	9.58907436814364	9.96795704189442	0	0	0	67.7934014164709	54.6846346361901	18.367177027823	14.3259373219437	34.2290751634676	0	19.4349664205363	7.04767198267719	19.262464868778	25.516098957109	66.488075182616	0	17.0068913198294	10.0536515578064	11.6357255556701	5.74951183328391	0	51.3247014493554	11.842209166749	0	29.6204535445468	60.924623690919	0	22.1603044186265	0	89.35	11.6904246757164	9.58907436814364	0	0	24.6013035845086	52.859667395372	0	24.4033944153542	60.1457081781614	15.2847456459007	4.73686295380005	7.09730476408071	0	36.641316550407	3.95540257844773	3.73215802034809	0.324813210878794	15.2054058424302	6.41770489636245	1.28575362140887	3.5068071823028	0.259259259259259	35	1	8	0	1	1	2	2	4	7	1	8	6	0	1	1	5	4.5827	134.9832	4.43699381293821
CHEMBL271869	COc1ccc(-c2cn(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1	13.8768254057184	-0.717383051986225	13.8768254057184	0.322160578852498	0.297380497603793	565.579	534.331	565.206029572	216	0	0.341062398948634	-0.4967678029367	0.4967678029367	0.341062398948634	0.658536585365854	1.14634146341463	1.58536585365854	16.5370700269612	10.129661544422	2.22988937812657	-2.15320083685171	2.40938882332086	-2.31392685851268	5.92146300963282	0.252425120279826	1.88198829894703	1556.999358963	29.6810693180157	23.7648142278813	23.7648142278813	19.8274920206873	12.2405316352307	12.2405316352307	8.45853450079738	8.45853450079738	6.31792781805433	6.31792781805433	4.33975335393579	4.33975335393579	-5.26	1451651619.38606	28.7405413157731	12.2840424254299	5.43946430477677	236.038697018257	38.4748292806067	5.74951183328391	22.9980473331356	11.4990236665678	0	11.7208579105415	4.56709964779136	14.156174015935	0	0	0	24.2654682738464	36.0257633371565	66.8372833331583	37.9525778606722	11.7185007870216	0	9.13419929558271	0	0	55.0853713929491	65.2120607015813	0	57.1913485942164	44.1645726788101	10.4819234587554	40.2465828329873	0	64.9338965968635	0	0	0	59.5223173033778	0	16.944765761229	0	120.64	11.7208579105415	9.58907436814364	0	0	62.8787348688999	4.56709964779136	53.4227284670696	55.6407340889704	0	5.31678860400633	33.1580406766003	40.1498980335603	0	27.3770050184904	2.7306326075987	1.13479244382428	2.70169165587109	12.7236666951883	1.44508763227513	0	10.4038925798585	0.241379310344828	41	1	12	0	0	0	3	1	4	11	1	12	10	0	0	0	4	4.4464	152.1877	4.30364361126667
CHEMBL272953	COc1ccc(-c2cn(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1N	13.9305031268068	-0.747038664231124	13.9305031268068	0.302942471856614	0.263640631787298	580.594	548.338	580.216928604	222	0	0.341062408560901	-0.494600766542227	0.494600766542227	0.341062408560901	0.69047619047619	1.19047619047619	1.64285714285714	16.5371001193267	10.1114618732668	2.23365562842039	-2.15525307965519	2.41159531997591	-2.31395341920043	5.92242565979873	0.252425109644758	1.90911899636645	1626.29856067917	30.5513128060188	24.2648142278813	24.2648142278813	20.2381756232102	12.4458734364922	12.4458734364922	8.68676237907188	8.68676237907188	6.45761094162891	6.45761094162891	4.47165220304033	4.47165220304033	-5.46	2078330062.49703	29.5209317009033	12.3724769598553	5.31018874548461	241.37858771527	44.2084967577689	5.74951183328391	22.9980473331356	11.4990236665678	0	11.7208579105415	4.56709964779136	14.156174015935	0	0	0	18.1991012053848	36.0257633371565	72.5246696078419	37.9525778606722	17.4058870617052	0	9.13419929558271	0	0	60.8190388701112	59.1456936331196	0	57.1913485942164	49.8982401559723	16.1693097334389	40.2465828329873	0	64.9338965968635	0	0	0	53.4559502349162	0	16.944765761229	0	146.66	11.7208579105415	9.58907436814364	0	0	68.5661211435835	4.56709964779136	60.5325260083472	42.4645694792313	0	5.31678860400633	38.8917081537625	40.077471171753	0	27.4729281099492	2.71732242241351	7.38213429744982	2.42096146405795	10.576101395697	1.40286541005291	0	10.28354906196	0.241379310344828	42	3	13	0	0	0	3	1	4	12	2	13	10	0	0	0	4	4.0286	156.6001	5
CHEMBL403886	COc1ccc(-c2cn(C(C)=O)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1	13.0493432697153	-0.50223054190812	13.0493432697153	0.392635791971108	0.635023606493052	398.415	376.239	398.147786424	152	0	0.339586917293369	-0.496767802936701	0.496767802936701	0.339586917293369	0.862068965517241	1.44827586206897	1.89655172413793	16.5303090314157	10.1295578489711	2.20552909701017	-2.15193875353575	2.39493605335567	-2.26256548868441	5.77913551961001	0.093200553863524	2.30854187421065	1070.34449031066	21.1290275541379	16.8853688181105	16.8853688181105	13.9426206654758	8.74871378976408	8.74871378976408	6.13338491528206	6.13338491528206	4.52238135112266	4.52238135112266	3.08289356224588	3.08289356224588	-3.68	3647620.30932894	20.0645513184662	8.13541320231797	3.56218869074836	167.361220711271	18.9474518152002	5.74951183328391	11.4990236665678	11.6566915626354	0	5.68974339820347	9.36163683186318	9.36163683186318	0	0	0	24.2654682738464	30.8167663999239	39.8205044346422	23.741988999272	5.90717972935151	0	9.13419929558271	0	6.92373719969062	28.4391901651101	53.079326564658	0	39.9428130943646	24.6371952134037	0	22.9980473331356	0	43.4805691900444	0	0	11.7182743837624	47.3895831664546	0	16.944765761229	0	80.92	11.596923127555	9.58907436814364	0	0	34.3793616026676	10.1305511394884	39.0170730429277	31.375265815124	12.1327341369232	0	18.9474518152002	23.8339812491159	0	25.0510822330794	0	1.22841372197027	1.48258856820455	10.4945796590241	1.50958404195011	1.33207304526749	6.0676974813881	0.238095238095238	29	0	8	0	0	0	2	1	3	8	0	8	6	0	0	0	3	3.0005	107.9735	4.70553377383841
CHEMBL408932	COc1ccc(-c2cn(C(C)=O)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1N	13.1030209908037	-0.540590330267909	13.1030209908037	0.369925745116943	0.619078708853602	413.43	390.246	413.158685456	158	0	0.339586926905382	-0.494600766542227	0.494600766542227	0.339586926905382	0.9	1.5	1.96666666666667	16.5303254429997	10.1113599156917	2.21019766822606	-2.15437059903627	2.39754363370082	-2.26265638153244	5.78667211038697	0.093200450768248	2.338239101225	1137.0288875857	21.999271042141	17.3853688181105	17.3853688181105	14.3533042679988	8.95405559102556	8.95405559102556	6.36161279355656	6.36161279355656	4.66206447469724	4.66206447469724	3.21479241135042	3.21479241135042	-3.88	5220830.69934063	20.8440357824321	8.23753963036015	3.45132829418053	172.701111408284	24.6811192923624	5.74951183328391	11.4990236665678	11.6566915626354	0	5.68974339820347	9.36163683186318	9.36163683186318	0	0	0	18.1991012053848	30.8167663999239	45.5078907093257	23.741988999272	11.5945660040351	0	9.13419929558271	0	6.92373719969062	34.1728576422723	47.0129594961964	0	39.9428130943646	30.3708626905659	5.68738627468356	22.9980473331356	0	43.4805691900444	0	0	11.7182743837624	41.323216097993	0	16.944765761229	0	106.94	11.596923127555	9.58907436814364	0	0	45.6301993690482	4.56709964779136	46.1268705842052	30.331835342308	0	0	24.6811192923624	23.7634205512627	0	25.1470053245382	0	7.41721170098741	1.21059242098023	8.37747926639792	1.46736181972789	1.31259002057613	5.97100556219618	0.238095238095238	30	2	9	0	0	0	2	1	3	9	1	9	6	0	0	0	3	2.5827	112.3859	4.66958622665081
CHEMBL270233	COc1ccc(-c2cn(C(C)=O)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	13.1342709908037	-0.666440670403963	13.1342709908037	0.061512459335331	0.403265714341085	443.412	422.244	443.132864632	168	0	0.339586948986031	-0.492633178960234	0.492633178960234	0.339586948986031	0.9375	1.53125	2	16.631170699379	10.1097467010252	2.23117160405566	-2.1523333191429	2.40051160251489	-2.26264932612076	5.78432709223291	-0.385297733850282	2.36768590097316	1233.41117796848	23.5766213113306	18.0717287253485	18.0717287253485	15.2639878705217	9.25413562585084	9.25413562585084	6.54862118842611	6.54862118842611	4.80791158252051	4.80791158252051	3.31310619661103	3.31310619661103	-4.28	12707815.53807	22.4062162597885	8.83842320013057	3.7522423416417	182.014196433771	18.9474518152002	0	17.2485354998517	11.6566915626354	0	11.377129672887	19.4759551006287	9.36163683186318	0	0	0	12.1327341369232	36.8831334683855	44.7438154834599	28.6653000480897	11.5945660040351	0	9.13419929558271	0	6.92373719969062	28.4391901651101	57.127277764962	0	39.9428130943646	24.6371952134037	5.68738627468356	22.9980473331356	0	48.403880238862	0	10.1143182687656	11.7182743837624	41.323216097993	0	16.944765761229	0	124.06	16.5202341763727	19.7033926369092	0	28.6298497693837	17.0003495996645	4.56709964779136	70.3923388580516	6.06636706846161	0	0	18.9474518152002	23.2366761358657	0	36.0996509280082	11.4877897361664	-0.086797269706269	0.433605846481029	7.31751013059545	1.31883574263039	1.23728137860082	5.62211403802493	0.238095238095238	32	0	11	0	0	0	2	1	3	10	0	11	7	0	0	0	3	2.9087	114.6279	4.5185573714977
CHEMBL3105440	COc1ccc(-c2cnnn2-c2cc(OC)c3c(c2)OCO3)cc1	5.4752451814059	0.178413521491797	5.4752451814059	0.178413521491797	0.734526988160095	325.324	310.204	325.10625596	122	0	0.231018311673887	-0.496767802872245	0.496767802872245	0.231018311673887	1.04166666666667	1.875	2.625	16.7014241682508	10.1336548150884	2.21627871855264	-2.10310675051211	2.42641690172127	-2.00169755462793	5.64694191308554	0.170876175084285	1.79624237010742	874.04221000835	16.5182970901287	13.2231926138693	13.2231926138693	11.7963562955338	7.33049879431218	7.33049879431218	5.14137435444206	5.14137435444206	3.8227857988165	3.8227857988165	2.6224080359738	2.6224080359738	-3.22	722873.795149015	14.3772034085933	5.76711096546732	2.30236252701263	137.884102645625	18.9474518152002	5.74951183328391	11.4990236665678	12.5424541393837	0	0	0	4.68180293514519	0	5.09868180830104	5.21338509565487	24.2654682738464	17.6961856286202	31.7977529237002	18.9474518152002	0	0	14.9938698391011	0	0	21.0125373886549	42.5950459823827	0	39.9428130943646	18.9474518152002	0	22.9980473331356	0	36.006407227756	0	0	0	42.5950459823827	0	16.944765761229	0	67.63	0	0	0	6.79294230609983	17.2485354998517	22.6942775945129	0	25.0982415893133	36.3982024107697	10.3120669039559	18.9474518152002	23.2161874623138	0	0	8.225134952129	2.59298440518183	2.61722024321411	11.4008425715965	1.70721135676493	0.178413521491797	3.22867215397463	0.176470588235294	24	0	7	0	1	1	2	1	3	7	0	7	4	0	0	0	4	2.6802	86.022	6.82390874094432
CHEMBL4173329	COc1ccc(-c2coc3c2C(=O)c2ccccc2C3=O)cc1	12.7949766943815	-0.254665112958764	12.7949766943815	0.110664866255144	0.565981533942096	304.301	292.205	304.073558864	112	0	0.229213339398091	-0.496767818210054	0.496767818210054	0.229213339398091	0.826086956521739	1.47826086956522	2.1304347826087	16.465339288377	9.85380581049517	2.34580097221264	-2.13563205220741	2.35829007679452	-2.19119255012393	6.28869017959302	0.096031605599254	1.88950581547331	932.258396003241	15.9743270157587	12.3291455845621	12.3291455845621	11.2027086004072	7.14783974061746	7.14783974061746	5.2858351528911	5.2858351528911	4.04165725286318	4.04165725286318	2.86954925716058	2.86954925716058	-3.14	363087.867734605	13.5179292417844	4.95050874426318	1.91867983575573	131.865505414957	9.1540138908534	5.74951183328391	11.5434923652394	5.78324494636494	0	0	9.58907436814364	0	0	0	36.3982024107697	17.6961856286202	16.690354475091	18.9364120286136	18.743088258997	11.5664898927299	0	0	0	0	7.10979754127753	77.2447014372974	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	18.6762874340074	0	0	32.0396762621091	59.2112504803853	0	11.126902983394	0	56.51	0	9.58907436814364	0	17.3267373116043	22.253805966788	11.3129633249809	6.26316299563906	43.5079999520472	12.1327341369232	0	9.1540138908534	10.5753359789227	0	25.3276131513722	0	2.56249692173574	0.391767466373347	14.0852432310288	1.46642479213908	0	1.59111845842816	0.052631578947369	23	0	4	1	0	1	2	1	3	4	0	4	2	0	0	0	4	3.7306	84.003	5.3045183235098
CHEMBL4173738	COc1ccc(-c2coc3c2C(=O)c2ccccc2C3=O)cc1OC	12.9181953105316	-0.28062345154111	12.9181953105316	0.077300826194676	0.570890107122863	334.327	320.215	334.084123548	124	0	0.229213339474563	-0.492869558602359	0.492869558602359	0.229213339474563	0.8	1.48	2.16	16.5078846264855	9.85324340393085	2.34812545107746	-2.14241085950785	2.38499300362232	-2.19137799728094	6.28890413729975	0.096031580994858	1.89654138933288	1012.67602787176	17.5516772849483	13.6600436058363	13.6600436058363	12.151397005391	7.67687884297992	7.67687884297992	5.62709614524718	5.62709614524718	4.33517914435037	4.33517914435037	3.10273012102343	3.10273012102343	-3.34	899461.09394566	15.203127655334	5.63036711341576	2.16373624422184	143.34399275886	13.8908768446534	0	23.0425160318072	5.78324494636494	0	0	9.58907436814364	0	0	0	30.331835342308	17.6961856286202	16.690354475091	26.0462095698911	23.4799512127971	11.5664898927299	0	0	0	0	14.2195950825551	71.1783343688358	0	22.6259266499618	9.4737259076001	0	11.4990236665678	0	25.7860849752849	0	0	32.0396762621091	53.1448834119237	0	11.126902983394	0	65.74	0	9.58907436814364	0	22.8901888033013	33.7528296333558	0	13.3729605369166	49.5743670205088	0	0	13.8908768446534	16.0208059178676	0	25.5492499773989	0	2.31874563572751	0.690224650172794	12.0585169932681	1.43809145880574	0	3.09103203342606	0.1	25	0	5	1	0	1	2	1	3	5	0	5	3	0	0	0	4	3.7392	90.555	5.41005039867429
CHEMBL242341	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1	12.4217787068531	-0.128317743764172	12.4217787068531	0.067451365506921	0.77510298189573	268.268	256.172	268.073558864	100	0	0.199992922795139	-0.507821985322328	0.507821985322328	0.199992922795139	1.1	1.85	2.55	16.4653321756899	10.0551426672365	2.0917893755227	-2.0419121360347	2.23430457067685	-2.03976513171383	5.82090324293408	0.414610982911512	2.18364522592583	815.994750900811	14.1125196961929	10.7907606204086	10.7907606204086	9.68587184800163	6.07800599565847	6.07800599565847	4.38746544219503	4.38746544219503	3.15921394991279	3.15921394991279	2.08683885060115	2.08683885060115	-2.75	49163.0839544265	12.2923342890875	4.73539431435508	2.01011197208812	114.409221877449	14.2605412856941	23.3452068038491	5.42879039190054	0	0	0	4.79453718407182	0	0	0	12.1327341369232	29.8289197655434	6.06636706846161	18.0594732474393	14.2605412856941	10.969244356107	0	0	0	0	7.10979754127753	58.9510600508427	0	22.6259266499618	10.1656533457006	0	11.4990236665678	0	12.2163249361182	0	0	0	57.9394205959955	0	22.096147339501	0	59.67	0	9.90106457891253	0	11.1783022251844	16.532695847804	11.3129633249809	18.3958971325623	37.4416328835856	0	0	9.1540138908534	10.5135283628042	0	12.4217787068531	9.83006382046782	1.47596886285378	0.793237700217318	11.634287026539	1.4086470143613	0	1.58915517257016	0.0625	20	1	4	0	0	0	2	1	3	4	1	4	2	0	0	0	3	3.1742	76.1368	4.24404895899587
CHEMBL4059956	COc1ccc(-c2coc3cc(OCCBr)ccc3c2=O)cc1	12.6691378495843	-0.066242257705551	12.6691378495843	0.066242257705551	0.626189466404546	375.218	360.098	374.01537106	118	0	0.199992924792307	-0.496767818088364	0.496767818088364	0.199992924792307	1.08695652173913	1.82608695652174	2.52173913043478	79.9187298309116	10.0548503158219	2.09907236948923	-2.06551969793454	2.24118995654521	-2.0496166553162	9.08901625919709	0.344714347080055	2.02324994611146	868.319135349919	16.2338400397525	12.5439733507548	14.1299698898695	11.2238766504624	7.11445971964766	8.23592862739406	4.90241276187734	5.69541103143469	3.49297598933254	3.81671617722013	2.3246897673481	2.4865598612919	-2.27	228627.22975186	15.6190494953188	6.8748384270489	3.24328864643438	141.325965189194	13.8908768446534	23.3452068038491	5.42879039190054	0	0	0	4.79453718407182	0	0	0	28.0626780348726	29.8289197655434	11.396456715523	24.6663552119522	13.8908768446534	26.8991882540564	0	0	0	0	19.0467691528519	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	15.9299438979493	19.0467691528519	0	0	0	57.9394205959955	0	22.096147339501	0	48.67	0	4.79453718407182	0	5.42879039190054	28.8890896456009	16.6430529720423	6.26316299563906	25.3088987466624	24.2654682738464	15.9299438979493	13.8908768446534	16.2850715083669	3.30647340580465	12.6691378495843	1.27341527832552	1.76216426812792	1.4211170989109	12.5514180406822	1.48684878117914	0.555228808576364	1.60579162710883	0.166666666666667	23	0	4	0	0	0	2	1	3	4	0	5	5	0	0	0	3	4.2423	93.761	4.37788963963878
CHEMBL4080384	COc1ccc(-c2coc3cc(OCCCBr)ccc3c2=O)cc1	12.7167618165264	-0.061643492273452	12.7167618165264	0.061643492273452	0.455635599993295	389.245	372.109	388.031021124	124	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1.08333333333333	1.83333333333333	2.54166666666667	79.9187298460939	10.054801618103	2.0996890286703	-2.07050156042147	2.24200624408728	-2.0492628022547	9.08887581840344	0.318804059701645	1.9507334646185	884.002530670835	16.9409468209391	13.2510801319413	14.837076671056	11.7238766504624	7.61445971964766	8.73592862739406	5.25596615247061	6.04896442202796	3.69379250260511	4.25452695647831	2.41283718606528	2.6417560682632	-2.27	371851.897177878	16.5829905814624	7.53288716137898	3.45943236086414	147.690907303591	13.8908768446534	23.3452068038491	5.42879039190054	0	0	0	4.79453718407182	0	0	0	28.0626780348726	36.2497413884695	11.396456715523	24.6663552119522	13.8908768446534	26.8991882540564	0	0	0	6.42082162292601	19.0467691528519	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	15.9299438979493	19.0467691528519	0	0	6.42082162292601	57.9394205959955	0	22.096147339501	0	48.67	0	4.79453718407182	0	5.42879039190054	28.8890896456009	23.0638745949683	6.26316299563906	25.3088987466624	24.2654682738464	15.9299438979493	13.8908768446534	16.4304722606817	3.36367455252725	12.7167618165264	1.42787818135357	1.78170041662849	1.4425872425239	12.6196669039602	2.40985331110036	0.615992697465253	1.60807928389949	0.210526315789474	24	0	4	0	0	0	2	1	3	4	0	5	6	0	0	0	3	4.6324	98.3780000000001	4.20335629621488
CHEMBL4098367	COc1ccc(-c2coc3cc(OCCCCBr)ccc3c2=O)cc1	12.7566062839277	-0.05809666031753	12.7566062839277	0.05809666031753	0.410574827866186	403.272	384.12	402.046671188	130	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1.04	1.8	2.52	79.9187298617244	10.0547667095672	2.10010258924658	-2.07379431729676	2.24257472010269	-2.04912097873758	9.08887252784417	0.309721417825499	1.87710275683835	899.70837086645	17.6480536021256	13.9581869131279	15.5441834522426	12.2238766504624	8.11445971964766	9.23592862739406	5.60951954306389	6.40251781262124	3.94379250260511	4.50452695647831	2.55483590437455	2.95133503915323	-2.27	609846.468719678	17.5497387425113	8.20777888428618	4.04493450586015	154.055849417987	13.8908768446534	23.3452068038491	5.42879039190054	0	0	0	4.79453718407182	0	0	0	28.0626780348726	42.6705630113955	11.396456715523	24.6663552119522	13.8908768446534	26.8991882540564	0	0	0	12.841643245852	19.0467691528519	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	15.9299438979493	19.0467691528519	0	0	12.841643245852	57.9394205959955	0	22.096147339501	0	48.67	0	4.79453718407182	0	5.42879039190054	28.8890896456009	29.4846962178944	6.26316299563906	19.2425316782008	30.331835342308	15.9299438979493	13.8908768446534	16.5317156609898	3.39803616593326	12.7566062839277	1.51204748223767	1.79648174249726	1.45652440593093	12.6707500764222	3.54029742266236	0.644117697465253	1.61008972860024	0.25	25	0	4	0	0	0	2	1	3	4	0	5	7	0	0	0	3	5.0225	102.995	4.25476901547186
CHEMBL4103689	COc1ccc(-c2coc3cc(OCCCCCBr)ccc3c2=O)cc1	12.7904347684774	-0.055289229953281	12.7904347684774	0.055289229953281	0.363215790875986	417.299	396.131	416.062321252	136	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1	1.76923076923077	2.5	79.9187298773612	10.0547392452392	2.10040295986873	-2.07595002230718	2.24300875252387	-2.0490623880025	9.08887271510317	0.306257195095906	1.80504897551041	915.43754975174	18.3551603833121	14.6652936943144	16.2512902334291	12.7238766504624	8.61445971964766	9.73592862739407	5.96307293365716	6.75607120321451	4.19379250260511	4.75452695647831	2.73161259967119	3.12811173444987	-2.27	995688.613208382	18.5189789163046	8.89834667732959	4.27628624748471	160.420791532384	13.8908768446534	23.3452068038491	5.42879039190054	0	0	0	4.79453718407182	0	0	0	28.0626780348726	49.0913846343215	11.396456715523	24.6663552119522	13.8908768446534	26.8991882540564	0	0	0	19.262464868778	19.0467691528519	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	15.9299438979493	19.0467691528519	0	0	19.262464868778	57.9394205959955	0	22.096147339501	0	48.67	0	4.79453718407182	0	5.42879039190054	23.139577812317	41.6550296741043	6.26316299563906	19.2425316782008	30.331835342308	15.9299438979493	13.8908768446534	16.6070824270988	3.42102211199151	12.7904347684774	1.56476844558291	1.80802747625869	1.4662417809324	12.7105663281544	4.77725766196286	0.65939547524303	1.61187019096473	0.285714285714286	26	0	4	0	0	0	2	1	3	4	0	5	8	0	0	0	3	5.41260000000001	107.612	4.34910992214369
CHEMBL4075927	COc1ccc(-c2coc3cc(OCCCCSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2=O)cc1	13.0207506954774	-0.490489270387939	13.0207506954774	0.085912670706994	0.227102465340051	584.76	548.472	584.201478872	214	0	0.409903716915302	-0.496767818088364	0.496767818088364	0.409903716915302	1	1.675	2.35	32.181127741446	10.0547656511171	2.26245351882073	-2.36095135096195	2.24777777923485	-2.50394968624246	8.22423818149302	0.018941172545107	1.17842153400973	1375.69477958729	28.7000953660034	23.4360699177202	25.0690630795757	19.1411802076982	13.368618998057	14.7624658481744	10.4893448842707	12.2180833476661	6.36960014709922	7.9793011720849	4.21125119213766	5.53205588842303	-3.24	654439432.204983	29.735672951188	13.4113430683252	7.91241386340534	244.10851674531	28.4275592601544	33.2667917003918	5.42879039190054	0	0	6.09324007093842	4.79453718407182	4.79453718407182	0	0	36.112492529361	63.4417746104673	37.9982462988587	24.6663552119522	23.4222769825253	45.3627769050422	0	9.79981946170096	0	39.2139056559076	45.6485587361875	58.9510600508427	0	22.6259266499618	14.9025162995006	4.79453718407182	11.4990236665678	23.9797583924378	71.4632031653696	4.73686295380005	0	33.6128548449239	57.9394205959955	0	22.096147339501	0	81.45	5.60105081098369	9.58907436814364	0	11.522030462839	55.0681152692511	34.2279942631387	6.26316299563906	41.970693426904	45.0366798729183	4.89990973085048	30.8456132415002	23.2034296721176	7.27299278295004	29.1565693095978	0.511581807029615	1.19561203435994	2.29255728565026	12.6247130724454	3.05805329389944	8.82919324031715	1.60529750163269	0.433333333333333	40	0	8	0	1	1	2	1	3	8	0	10	8	0	1	1	4	6.19840000000001	163.637	5.33629907461035
CHEMBL4069320	COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCCC4)ccc3c2=O)cc1	12.915695613702	-0.065007462450609	12.915695613702	0.065007462450609	0.351477691585988	455.601	430.401	455.12250028	162	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1.12903225806452	1.87096774193548	2.61290322580645	32.1811266862548	10.0548002581503	2.14493484344569	-2.16925570067009	2.24650733275104	-2.23079383458583	8.22423712432705	0.318480084364238	1.3546167926254	1104.75754799496	21.631181265251	17.465252960106	19.0982461219614	15.1521983431904	10.4001842325776	11.7940310826949	7.37550808811705	9.1042465515125	5.29429802862875	6.90399905361443	3.56767943151524	4.80221111276643	-2.51	18504347.3390238	21.711838887695	10.1990528233854	5.22096964318374	190.883963059177	18.7907865755039	27.6657408894081	5.42879039190054	0	0	0	4.79453718407182	0	0	0	36.112492529361	49.0913846343215	24.9087334870336	24.6663552119522	13.8908768446534	39.2695368341038	0	4.89990973085048	0	19.262464868778	32.5590459243624	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	23.9797583924378	41.7794897407718	0	0	19.262464868778	57.9394205959955	0	22.096147339501	0	51.91	0	4.79453718407182	0	5.42879039190054	28.8890896456009	40.8966854520378	19.1048062414911	31.0044166275919	30.331835342308	4.89990973085048	26.1087502877001	17.7822133964907	7.20480432496896	15.1998256846251	0.534431049958231	1.76859142240187	2.37074179590543	12.7064122954948	4.88513937512694	2.76874327237403	1.61243071598726	0.333333333333333	31	0	5	0	1	1	2	1	3	6	0	7	7	0	1	1	4	5.3514	130.447	4.71309464702763
CHEMBL4088859	COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2=O)cc1	13.0179117512769	-0.496600729187614	13.0179117512769	0.092771173360071	0.258246455434866	570.733	536.461	570.185828808	208	0	0.409903716915302	-0.496767818088364	0.496767818088364	0.409903716915302	1.02564102564103	1.69230769230769	2.35897435897436	32.1811276359145	10.0548002433116	2.26255620340173	-2.36091029303052	2.24762905426046	-2.50400378876383	8.22424334712093	0.018940532172013	1.21598228195645	1358.93579566184	27.9929885848168	22.7289631365337	24.3619562983891	18.6411802076982	12.868618998057	14.2624658481744	10.1357914936774	11.8645299570729	6.11960014709922	7.7293011720849	4.06605261200461	5.3005842932558	-3.24	401607469.599869	28.7600415352714	12.7420443836981	7.66574926616025	237.743574630914	28.4275592601544	33.2667917003918	5.42879039190054	0	0	6.09324007093842	4.79453718407182	4.79453718407182	0	0	36.112492529361	57.0209529875413	37.9982462988587	24.6663552119522	23.4222769825253	45.3627769050422	0	9.79981946170096	0	32.7930840329816	45.6485587361875	58.9510600508427	0	22.6259266499618	14.9025162995006	4.79453718407182	11.4990236665678	23.9797583924378	71.4632031653696	4.73686295380005	0	27.1920332219979	57.9394205959955	0	22.096147339501	0	81.45	5.60105081098369	9.58907436814364	0	11.522030462839	55.0681152692511	27.8071726402127	6.26316299563906	41.970693426904	45.0366798729183	4.89990973085048	30.8456132415002	23.1470322667025	7.21647571574749	29.1225423105653	0.503090911438226	1.16157134501347	2.19137557679517	12.5744741483911	2.01937105976321	8.71109055209578	1.60297611348778	0.413793103448276	39	0	8	0	1	1	2	1	3	8	0	10	7	0	1	1	4	5.80830000000001	159.02	5.70553377383841
CHEMBL4084284	COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCN(C(C)=O)CC4)ccc3c2=O)cc1	12.9691134030672	-0.086096787069346	12.9691134030672	0.086096787069346	0.340392220392104	512.653	484.429	512.143963996	184	0	0.219066652953006	-0.496767818088364	0.496767818088364	0.219066652953006	1.05714285714286	1.74285714285714	2.42857142857143	32.1811271644861	10.0548002521445	2.19912742905336	-2.34909766009675	2.24589640494178	-2.48599364512103	8.22423948926515	-0.129526220017649	1.27104712138268	1250.82699709558	24.7858818036303	19.8207148460698	21.4537080079252	16.9567287958307	11.4603707075932	12.8542175577105	8.17446750209671	9.90320596549216	5.91323203726915	7.52293306225482	3.87189195502398	5.10642363627517	-3.04	84291812.0297859	25.0648913698035	11.5931579200308	6.15327088742751	213.535203058217	23.6906963063544	27.6657408894081	5.42879039190054	5.90717972935151	0	0	9.58907436814364	0	0	0	36.112492529361	36.2497413884695	44.9219834985493	24.6663552119522	18.6854140287253	45.1767165634553	0	9.79981946170096	0	13.3445588226166	45.6485587361875	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	23.9797583924378	65.676092012799	4.79453718407182	0	13.3445588226166	57.9394205959955	0	22.096147339501	0	72.22	0	9.58907436814364	0	11.335970121252	28.8890896456009	53.986198263863	6.26316299563906	43.9945208957441	29.1653780046969	4.89990973085048	26.1087502877001	17.6808936612848	7.18131367871045	28.4271878399066	0.510594953019456	1.6847021906244	2.35171419349413	12.5946527703305	2.32011937583008	5.14444105664503	1.60438028015445	0.346153846153846	35	0	7	0	1	1	2	1	3	7	0	9	7	0	1	1	4	4.4197	143.467	5.36552272983927
CHEMBL4091271	COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCN(C)CC4)ccc3c2=O)cc1	12.9525279017643	-0.067791027265424	12.9525279017643	0.067791027265424	0.358897504494909	484.643	456.419	484.149049376	174	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1.09090909090909	1.81818181818182	2.54545454545455	32.1811269213006	10.054800252345	2.1605862522575	-2.33269056055405	2.24546669007833	-2.45375031120583	8.22423574692222	0.219701370207166	1.30743500148263	1155.27581005298	23.2085315344407	18.9124665556059	20.5454597174614	16.0460451933078	10.9798533601112	12.3737002102286	7.97167723221411	9.70041569560956	5.69151162412871	7.30121264911439	3.65699806435647	4.89152974560767	-2.55	34393456.975307	23.602915468506	11.0478661500439	5.87660123765178	203.008738843776	23.6906963063544	27.6657408894081	5.42879039190054	0	0	0	4.79453718407182	0	0	0	36.112492529361	43.2974133711466	37.9982462988587	24.6663552119522	13.8908768446534	39.2695368341038	0	9.79981946170096	0	6.42082162292601	52.6962307188647	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	23.9797583924378	66.8165842661247	0	0	6.42082162292601	57.9394205959955	0	22.096147339501	0	55.15	0	4.79453718407182	0	5.42879039190054	28.8890896456009	53.986198263863	6.26316299563906	31.0044166275919	30.331835342308	16.8474914443781	26.1087502877001	17.8078377601021	7.27708323653358	17.5592376883174	0.531248888204641	1.75749709573451	2.34606638728928	12.7064122954948	2.39200310422158	4.70199914204482	3.7539477353906	0.36	33	0	6	0	1	1	2	1	3	7	0	8	7	0	1	1	4	4.503	138.71	5.65560772631489
CHEMBL4079428	COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1	13.0347576104259	-0.070575570835811	13.0347576104259	0.070575570835811	0.180567644986283	560.741	528.485	560.180349504	202	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	0.974358974358974	1.71794871794872	2.46153846153846	32.1811275789962	10.0548002451462	2.18832640873271	-2.35481704446833	2.24709799129714	-2.46670404309591	8.2242431447346	0.178641297907483	1.055951289809	1449.44069047104	27.0285224907496	22.0063246827406	23.6393178445961	19.1016880859736	13.1131045237443	14.5069513738617	9.4301477383423	11.1588862017378	6.80953144030812	8.41923246529379	4.598152019864	5.83268370111519	-3.33	924956944.71991	27.244973618056	13.150489736229	7.00715606358571	238.06583304984	18.7907865755039	27.6657408894081	5.42879039190054	0	0	0	9.6944469149223	0	0	0	66.4443278716691	41.8131928801664	44.5430027047713	24.6663552119522	13.8908768446534	39.2695368341038	0	9.79981946170096	0	12.9655780288386	45.6485587361875	94.8463468848478	0	22.6259266499618	14.9025162995006	0	11.4990236665678	23.9797583924378	59.7689122834475	6.54475640591258	0	11.984273114623	88.2712559383036	0	22.096147339501	0	55.15	0	4.79453718407182	0	5.42879039190054	28.8890896456009	60.5309546697755	11.8266144873361	31.0044166275919	30.331835342308	40.131654804009	26.1087502877001	17.9062388494849	7.41077929771747	17.8327636932754	0.528183331149003	3.10272509249306	2.32407321113196	23.3441547921846	2.38144831746255	5.55567881582588	1.61395459927508	0.290322580645161	39	0	6	0	1	1	3	1	4	7	0	8	9	0	1	1	5	6.07340000000001	162.932	4.82623117686335
CHEMBL4096552	COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1	13.0216599131045	-0.075236930822408	13.0216599131045	0.075236930822408	0.210901803060165	547.702	518.47	547.159948408	196	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1.05263157894737	1.84210526315789	2.57894736842105	32.181127482157	10.0548002491572	2.19487457931243	-2.36022687134025	2.24783040303649	-2.47491803590171	8.22424465343292	0.318448078854261	1.07974108881883	1436.18458554417	26.321415709563	21.1690812278644	22.8020743897199	18.6185248383792	12.5267273844532	13.9205742345705	8.84338584544442	10.5721243088399	6.44118024492847	8.05088126991414	4.32690145250663	5.56143313375782	-3.56	593622238.42736	26.0632711546353	12.3223931478361	6.11067290174987	230.92053891639	23.6906963063544	33.4836036672431	5.42879039190054	0	0	0	4.79453718407182	4.98397852094721	0	0	42.1788595978226	48.3824755253927	44.1950898704718	24.6663552119522	13.8908768446534	45.0873996119389	0	9.88388825179769	0	6.42082162292601	50.548468467038	83.3470048278406	0	22.6259266499618	19.8024260303511	5.81786277783503	11.4990236665678	23.9797583924378	59.8529810735442	0	0	6.42082162292601	82.3353653729934	0	22.096147339501	0	68.04	0	4.79453718407182	0	5.42879039190054	28.8890896456009	59.804061041698	6.26316299563906	31.0044166275919	54.727780119306	14.7837979826482	26.1087502877001	17.8469817621075	7.35835071574749	22.0263952125123	0.522884341360123	1.72790568690024	3.31726858741942	18.6946054417004	4.19338375807932	4.20089976957432	1.61132472459889	0.275862068965517	38	0	7	0	1	1	2	2	4	8	0	9	8	0	1	1	5	5.47280000000001	157.663	4.75970041799729
CHEMBL4070342	COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCOCC4)ccc3c2=O)cc1	12.929367488702	-0.073155610598758	12.929367488702	0.073155610598758	0.366396688778906	471.6	446.4	471.1174149	168	0	0.199992924792215	-0.496767818088364	0.496767818088364	0.199992924792215	1.125	1.875	2.625	32.1811268265534	10.054800255731	2.13706180317153	-2.28035086524493	2.24520689025083	-2.38171566988386	8.22423311747252	0.07022851050812	1.33060447236588	1123.43289301719	22.3382880464376	17.8735012505698	19.5064944124253	15.6521983431904	10.4775345017672	11.8713813518845	7.2807737426263	9.00951220602175	5.19931958304179	6.80902060802746	3.41390000828752	4.64843168953871	-2.55	24345269.1584915	22.6370817020852	10.8498425956036	5.43362901873849	195.997508288683	23.527649529304	27.6657408894081	5.42879039190054	0	0	0	4.79453718407182	0	0	0	36.112492529361	36.2497413884695	24.9087334870336	37.8801191409781	18.6277397984535	39.2695368341038	0	4.89990973085048	0	6.42082162292601	45.7728098533882	58.9510600508427	0	22.6259266499618	14.9025162995006	0	11.4990236665678	23.9797583924378	54.9932536697977	4.73686295380005	0	6.42082162292601	57.9394205959955	0	22.096147339501	0	61.14	0	4.79453718407182	0	5.42879039190054	28.8890896456009	54.1104493810637	6.26316299563906	31.0044166275919	30.331835342308	4.89990973085048	30.8456132415002	23.0637947755744	7.16313765830229	15.1197475596251	0.525077308461632	1.73608997573147	2.31019062088997	12.6591337139498	2.36807177706109	3.77875840130408	1.60933154243354	0.333333333333333	32	0	6	0	1	1	2	1	3	7	0	8	7	0	1	1	4	4.5878	132.032	4.56288390695192
CHEMBL4060646	COc1ccc(-c2coc3cc(OCCSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2=O)cc1	13.0159276703004	-0.503991938884803	13.0159276703004	0.101262068951461	0.292058708793089	556.706	524.45	556.170178744	202	0	0.409903716915303	-0.496767818088364	0.496767818088364	0.409903716915303	1.02631578947368	1.68421052631579	2.34210526315789	32.1811276733333	10.054848218671	2.26286878982282	-2.36075836984002	2.24752028836029	-2.50426569441008	8.22441573129374	0.018942134832384	1.25803747203556	1342.1914325263	27.2858818036303	22.0218563553471	23.6548495172026	18.1411802076982	12.368618998057	13.7624658481744	9.78223810308415	11.5109765664796	5.91425834583774	7.40195090289527	3.94612281294166	5.08513246336435	-3.24	246902321.129487	27.7856571387532	12.0826819894342	6.98929135105336	231.378632516517	28.4275592601544	33.2667917003918	5.42879039190054	0	0	6.09324007093842	4.79453718407182	4.79453718407182	0	0	36.112492529361	50.6001313646153	37.9982462988587	24.6663552119522	23.4222769825253	45.3627769050422	0	9.79981946170096	0	26.3722624100556	45.6485587361875	58.9510600508427	0	22.6259266499618	14.9025162995006	4.79453718407182	11.4990236665678	23.9797583924378	71.4632031653696	4.73686295380005	0	20.7712115990719	57.9394205959955	0	22.096147339501	0	81.45	5.60105081098369	9.58907436814364	0	11.522030462839	60.8209688759979	15.6334974105399	6.26316299563906	41.970693426904	45.0366798729183	4.89990973085048	30.8456132415002	23.0695885545495	7.12734015685306	29.0794688937582	0.492356335480217	1.11926404060885	2.01343584766995	12.5107466929323	1.19436242664011	8.54308178854022	1.60035526296758	0.392857142857143	38	0	8	0	1	1	2	1	3	8	0	10	6	0	1	1	4	5.41820000000001	154.403	5.43889861635094
CHEMBL4059979	COc1ccc(-c2csc(N3C(=O)c4ccc(F)cc4C3=O)n2)cc1	13.3738808580283	-0.560063966817213	13.3738808580283	0.061293958099514	0.672179279038855	354.362	343.274	354.047441432	124	0	0.267621194477925	-0.496767802901791	0.496767802901791	0.267621194477925	1.04	1.76	2.48	32.1334912627487	10.1118649368609	2.38131476362651	-2.0844852167505	2.33440003515477	-2.2868726059925	7.14145977027147	0.092577400074009	1.68442372300846	997.810708841288	17.5516772849483	13.0241869793816	13.8406835603093	12.079718698119	7.36553956839493	8.24519237964983	5.37944284853876	6.2159957409999	3.91774415034117	4.7435354555061	2.64811595113103	3.47622753969993	-3.06	867119.22989801	15.4666792668081	5.78405391083055	2.48862418001357	145.856556475368	4.73686295380005	11.5667326743298	5.13155847983933	0	11.814359458703	0	9.58907436814364	14.2743032994725	0	11.3367858779347	0	42.4645694792313	10.9435142621629	23.93062851952	18.7163523696185	28.2827038164771	0	4.98397852094721	0	0	12.009707272128	64.7887560741371	0	17.0068913198294	9.63677268465053	9.52197352751415	5.74951183328391	11.3367858779347	23.9081355209278	0	5.8172208410459	20.7159773515376	47.8446322496972	0	11.2573794865455	0	59.5	17.6315802997489	13.9794894158185	0	16.2584614632333	5.69392799484846	28.3456071927546	17.4031529463964	24.6225944486667	12.1327341369232	4.98397852094721	4.73686295380005	18.4930456018413	1.18204976589401	30.3390188826525	2.02665740215839	1.73160944765112	-0.882268307828996	10.8588448434102	0	0	1.58437569755481	0.055555555555556	25	0	5	0	1	1	2	1	3	5	0	7	3	0	0	0	4	3.7584	91.642	4.3840499483436
CHEMBL4091358	COc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)n2)cc1	12.4921055770028	-0.327563966817213	12.4921055770028	0.327563966817213	0.685541866848253	336.372	324.276	336.056863244	118	0	0.267514632841561	-0.496767802901791	0.496767802901791	0.267514632841561	0.958333333333333	1.58333333333333	2.16666666666667	32.1334911624002	10.1192050150643	2.37458979302964	-2.08456221944913	2.33078892530169	-2.28673411152334	7.14145731941421	0.092588985538361	1.68230167732486	911.907543760704	16.6814337969452	12.723572775562	13.5400693564897	11.6858718480016	7.26587372936736	8.14552654062225	5.23512090379844	6.07167379625958	3.86319418762594	4.68898549279088	2.62431290580125	3.45242449437014	-2.99	617602.147248076	14.592708579186	5.57654331185273	2.19428954597804	141.691021072441	4.73686295380005	5.74951183328391	5.13155847983933	0	11.814359458703	0	9.58907436814364	9.88388825179769	0	11.3367858779347	12.1327341369232	36.3982024107697	10.9435142621629	23.93062851952	14.3259373219437	28.2827038164771	0	4.98397852094721	0	0	12.009707272128	65.0379023015528	0	17.0068913198294	9.63677268465053	5.13155847983933	5.74951183328391	11.3367858779347	23.9081355209278	0	0	20.7159773515376	53.9109993181588	0	11.2573794865455	0	59.5	0	9.58907436814364	0	11.814359458703	21.9523894580818	16.2128730558314	11.3367858779347	31.375265815124	29.6455310443124	4.98397852094721	4.73686295380005	5.14015154089861	1.27160121147224	30.5892678433479	2.21551558432015	2.45510481802149	0.103715693577708	14.2819682910792	0	0	1.60934168394937	0.055555555555556	24	0	5	0	1	1	2	1	3	5	0	6	3	0	0	0	4	3.6193	91.684	4.36723911152056
CHEMBL3754542	COc1ccc(-c2n[nH]nc2-c2csc3ccccc23)cc1OC	5.39442081867948	0.665858029940371	5.39442081867948	0.665858029940371	0.600544310278167	337.404	322.284	337.08849772	120	0	0.160890711337551	-0.492869542399331	0.492869542399331	0.160890711337551	0.916666666666667	1.70833333333333	2.54166666666667	32.1334459231474	10.0380799564168	2.17177514841197	-2.08554705339167	2.38537491817118	-1.91292972941958	7.17328492426592	0.354895284953746	1.86383648596138	1006.3524497447	16.5182970901287	13.2379742159085	14.0544707968362	11.8131930479395	7.41305774351598	8.29271055477087	5.23611973831764	6.14735066473612	3.94098368622678	4.90446693680744	2.76466536861641	3.7101803555256	-2.86	723890.427356489	14.7146312761309	5.97502626618496	2.31672478672318	142.409957541296	9.4737259076001	11.3878559896969	11.4990236665678	0	0	0	0	0	15.4107487122569	11.3367858779347	18.1991012053848	24.2654682738464	26.5931098847938	14.2195950825551	9.4737259076001	21.4229300088686	0	15.4107487122569	0	0	14.2195950825551	47.8446322496972	0	34.0137826396587	9.4737259076001	0	11.4990236665678	11.3367858779347	29.630343794812	0	0	0	47.8446322496972	0	32.6009031040248	0	60.03	0	0	0	0	11.4990236665678	22.5147589730909	10.0861441309339	25.5563809604898	30.331835342308	32.9235456196461	9.4737259076001	11.9262831768	1.70344023881362	0	14.7791214464181	3.62499262513647	1.35315249723754	14.0353551451955	0	0	3.24432153706549	0.111111111111111	24	1	5	0	0	0	2	2	4	5	1	6	4	0	0	0	4	4.3706	95.7417	5.51144928349956
CHEMBL1087020	COc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	5.63110874905518	0.599939058956916	5.63110874905518	0.599939058956916	0.604147276725302	290.322	276.21	290.105527688	108	0	0.226004391570433	-0.496767769933314	0.496767769933314	0.226004391570433	1.04545454545455	1.86363636363636	2.68181818181818	16.4653341561638	10.1261503368146	2.116920755449	-1.99024254419212	2.30139476397847	-1.82709027082661	5.94045980901784	0.414555728632023	1.74035965751853	919.582889285666	14.9409468209391	12.0372128683239	12.0372128683239	10.8476678905501	7.01415531484318	7.01415531484318	5.01433422611956	5.01433422611956	3.70635007237429	3.70635007237429	2.54706756469986	2.54706756469986	-3.01	289435.123724314	12.7097448672874	5.07445541310434	2.05382524236316	126.928881073301	14.1379924118006	17.7066028237714	0	5.89072392202591	0	0	0	4.98397852094721	0	0	18.1991012053848	30.331835342308	28.2266714870881	7.10979754127753	9.1540138908534	10.9029249320811	0	9.96795704189442	0	0	7.10979754127753	60.990943114945	0	28.4610667335523	4.73686295380005	0	5.74951183328391	0	17.077754583172	0	0	0	65.4080940519984	0	33.6144798323494	0	51.05	0	0	0	0	5.89072392202591	33.4732677436074	0	13.3729605369166	48.6614130508444	16.034324110356	9.1540138908534	10.793310913291	0	7.85365321166728	1.13618603318279	3.87571155384152	1.41212258076887	15.7992861025713	3.64831378075922	0	1.64808249058475	0.055555555555556	22	1	4	0	0	0	2	2	4	3	1	4	3	0	0	0	4	4.4985	85.7837	3.87582194452533
CHEMBL1086616	COc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1OC	5.67505432728647	0.538179799697657	5.67505432728647	0.538179799697657	0.600914880258125	320.348	304.22	320.116092372	120	0	0.226143118457386	-0.492869507911979	0.492869507911979	0.226143118457386	1	1.83333333333333	2.66666666666667	16.5079034548573	10.12509238906	2.13697327142453	-2.0720013717968	2.33903197185799	-1.90451815364757	5.94069534432229	0.354755849843487	1.75131458533883	1000.70047701523	16.5182970901287	13.3681108895982	13.3681108895982	11.7963562955338	7.54319441720565	7.54319441720565	5.35559521847565	5.35559521847565	3.99987196386147	3.99987196386147	2.78272571244167	2.78272571244167	-3.21	717132.826910014	14.3865676974918	5.77285297544723	2.3052723995717	138.407368417205	18.8748553656007	11.9570909904875	11.4990236665678	5.89072392202591	0	0	0	4.98397852094721	0	0	18.1991012053848	24.2654682738464	28.2266714870881	14.2195950825551	13.8908768446534	10.9029249320811	0	9.96795704189442	0	0	14.2195950825551	54.9245760464834	0	34.2105785668362	9.4737259076001	0	11.4990236665678	0	24.1875521244495	0	0	0	59.3417269835368	0	33.6144798323494	0	60.28	0	0	0	0	17.3897475885937	27.7237559103235	0	20.4827580781941	42.5950459823827	16.034324110356	13.8908768446534	16.2699214838405	0	7.87175327711944	1.11542728832682	3.70853661763655	1.84975613431782	13.6896500609033	3.61365060993533	0	3.21463786125357	0.105263157894737	24	1	5	0	0	0	2	2	4	4	1	5	4	0	0	0	4	4.5071	92.3357	3.44538971477384
CHEMBL1795414	COc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1	5.36740339191232	0.408708139119846	5.36740339191232	0.408708139119846	0.678960738259627	342.351	324.207	342.121571676	130	0	0.257744453067084	-0.496767769834675	0.496767769834675	0.257744453067084	0.76	1.4	1.92	16.5306056919846	10.140678342854	2.17433291109781	-2.1229067331917	2.4037865436792	-1.95708456935048	5.67459078059816	0.324339099312589	1.98466495835513	833.153026811404	17.8111903089421	14.399770258457	14.399770258457	12.1937331055013	7.48307621052527	7.48307621052527	5.06565354409705	5.06565354409705	3.68592283006095	3.68592283006095	2.40176869152536	2.40176869152536	-3.22	755093.732308379	16.6312641461788	7.124900885856	3.21029119967144	144.644522438978	23.4705467521735	5.74951183328391	11.4990236665678	11.5739163312838	5.89072392202591	0	0	0	4.98397852094721	0	5.15666325712545	36.3982024107697	11.126902983394	28.4391901651101	23.4705467521735	0	0	10.1406417780727	0	0	28.4391901651101	36.3982024107697	0	45.8400787365554	18.9474518152002	0	22.9980473331356	0	38.5798319431828	0	0	0	40.921297347743	0	22.8420314034198	0	75.84	0	0	0	0	34.5271154115745	11.3129633249809	0	40.5719243020334	24.2654682738464	10.1406417780727	23.4705467521735	26.5384766811523	0	4.44202853363568	4.04242575270849	1.49074383765852	3.13658290057634	10.9046968274097	0	0	6.27837880019237	0.222222222222222	25	0	7	0	0	0	2	1	3	7	0	7	6	0	0	0	3	3.438	91.378	3.66999229912724
CHEMBL576174	COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)oc2Sc2nc3ccccc3s2)c(OC)c1OC	13.0742639794143	-4.44329793363187	13.0742639794143	0.156642180020157	0.206973120800075	544.576	525.424	544.073833748	190	0	0.415910266418727	-0.492714565704782	0.492714565704782	0.415910266418727	0.837837837837838	1.56756756756757	2.21621621621622	32.1946356819074	10.1020760598162	2.30496710959752	-2.14503842265836	2.48351208547595	-2.03484769586839	8.00702537593908	-0.137126962666849	1.64485751306126	1529.89359863071	26.1561252916334	19.751313044707	21.3843062065625	17.8165429112289	10.8326371557512	12.4656303176067	7.66163137187138	9.91231191819806	5.4688205371231	7.52784766969297	3.73255206443581	5.76806658426654	-3.7	299191660.90988	24.9707516046259	9.98330656941215	4.83686821978538	217.578459146057	18.6277397984535	5.69392799484846	20.9309587499366	11.6402357553098	0	6.17629851744348	0	9.96795704189442	13.1712451430245	11.3367858779347	12.1327341369232	60.292821497084	5.563451491697	42.672916241312	31.7989849414779	33.3152914614112	0	9.96795704189442	0	15.6082336008122	21.3293926238326	66.2271221763131	0	39.9600904001201	14.2105888614001	13.1712451430245	17.2485354998517	23.0986708273258	31.297349665727	6.17629851744348	0	5.563451491697	74.5127567050382	0	32.9281755343537	0	66.61	11.7397500091405	13.1712451430245	0	5.89072392202591	39.1616458807894	26.6890104516821	56.5607975880817	12.1327341369232	24.2654682738464	9.96795704189442	18.6277397984535	63.6366307709631	2.76349512397041	9.32374482017835	0.402290682476694	1.4757985842455	1.37212401821917	15.8724206341673	-4.44329793363187	0	4.51345996607804	0.153846153846154	37	0	6	0	0	0	3	2	5	8	0	11	7	0	0	0	5	7.8141	135.776	7.44369749923271
CHEMBL573357	COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)oc2Sc2ncc(C)c(C)n2)c(OC)c1OC	13.0392237545801	-4.44945570452491	13.0392237545801	0.126755611195096	0.25345934255897	517.529	495.353	517.128311844	188	0	0.415910266418727	-0.492714565704782	0.492714565704782	0.415910266418727	0.861111111111111	1.55555555555556	2.13888888888889	32.1666213210461	10.102070944558	2.30472196573063	-2.14589641932317	2.47432622767101	-2.03484804096738	7.9871980912026	-0.13712713542224	1.86824141252441	1388.80278456827	26.0348049480737	20.0582275421743	20.874724123102	17.1547468686804	10.6175194181897	11.4340159991174	7.63513306023624	8.57519638903688	5.40121294947774	6.24256138838539	3.39658422046898	4.22326621740121	-3.73	108933701.526544	25.3655222577598	10.0968831345351	4.96525727486457	209.20596355365	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	6.17629851744348	0	14.9519355628416	13.1712451430245	0	0	67.571013251239	17.4542230581585	32.4562956072266	31.7989849414779	11.7618849493911	0	14.9519355628416	0	30.2724888013406	21.3293926238326	59.4158769606252	0	39.9600904001201	14.2105888614001	13.1712451430245	17.2485354998517	11.7618849493911	36.2813281866742	6.17629851744348	13.8474743993812	16.8208309782425	57.260912803952	0	22.7115549002684	0	79.5	11.7397500091405	13.1712451430245	0	5.89072392202591	44.3180823626101	35.1519985728598	33.4621267607558	18.3295777085363	13.8474743993812	14.9519355628416	18.6277397984535	61.6499215314099	1.13842492861342	13.4643977091398	0.757021972694547	2.26070726665051	1.29174492342495	8.01927230978097	-2.74660413347896	3.77205963789169	4.47638718720651	0.24	36	0	7	0	0	0	2	2	4	8	0	11	7	0	0	0	4	6.61124000000001	127.662	7.63827216398241
CHEMBL575191	COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)oc2Sc2ncccn2)c(OC)c1OC	12.9782717761556	-4.44547850549276	12.9782717761556	0.124068116444109	0.292854913090882	489.475	471.331	489.097011716	176	0	0.415910266418727	-0.492714565704782	0.492714565704782	0.415910266418727	0.852941176470588	1.52941176470588	2.11764705882353	32.1666211734531	10.1020726312869	2.30418132074469	-2.14530429194248	2.47338260461915	-2.03484779561062	7.98717869722111	-0.137126673786682	1.85651505374033	1279.36264382615	24.2943179720676	18.2129280805535	19.0294246614812	16.3502164160401	9.78010304225873	10.5965996231865	6.74549924957391	7.68556257837455	4.74061817260334	5.59608877393241	3.17955809689853	3.94538203188573	-3.73	52452027.2017392	23.4289197112024	9.63627565377178	4.6457221170998	196.476079324856	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	6.17629851744348	0	14.9519355628416	13.1712451430245	0	0	54.2264544286224	17.9571386349231	32.4562956072266	31.7989849414779	11.7618849493911	0	14.9519355628416	0	16.4250144019594	21.3293926238326	60.4217081141544	0	39.9600904001201	14.2105888614001	13.1712451430245	17.2485354998517	11.7618849493911	36.2813281866742	6.17629851744348	0	5.563451491697	69.5241234440267	0	22.7115549002684	0	79.5	11.7397500091405	13.1712451430245	0	5.89072392202591	44.3180823626101	23.8946190863143	33.4621267607558	30.592788348611	0	14.9519355628416	18.6277397984535	61.3088450597905	1.11555455824305	12.9700641238538	0.726787656745946	0.511151866512357	1.28480350475463	9.65236713845883	-1.28051610414161	0	4.46094219578249	0.173913043478261	34	0	7	0	0	0	2	2	4	8	0	11	7	0	0	0	4	5.9944	118.188	7.18045606445813
CHEMBL575622	COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)oc2Sc2nnc(C)s2)c(OC)c1OC	12.9824288548319	-4.44046626184416	12.9824288548319	0.142870081674646	0.284607090072224	509.531	491.387	509.069082716	178	0	0.415910266418727	-0.492714565704782	0.492714565704782	0.415910266418727	0.911764705882353	1.61764705882353	2.17647058823529	32.1946469299141	10.1020765013355	2.30466526130713	-2.14484238897169	2.47899244426941	-2.03484761634568	8.00569742354936	-0.137126660992007	1.85363059990015	1303.96486000608	24.4574546788841	18.3891255634485	20.0221187253039	16.2440632661575	9.70528688656161	11.3382800484171	6.80112131494563	9.20279793194379	4.70204851130893	6.55372748105456	3.15749144641673	4.94216018098804	-3.25	48673699.4257977	23.8930452674897	9.54751995923221	4.68401652892562	200.449838278069	18.6277397984535	10.7015516917012	20.9309587499366	11.6402357553098	0	6.17629851744348	0	4.98397852094721	13.1712451430245	10.1973636166021	11.3367858779347	55.0838245598514	5.563451491697	32.4562956072266	31.7989849414779	23.0986708273258	0	15.1813421375493	0	22.5319708005029	21.3293926238326	46.9692775993194	0	39.9600904001201	14.2105888614001	13.1712451430245	17.2485354998517	23.0986708273258	36.5107347613819	6.17629851744348	6.92373719969062	10.5710751885498	50.2472884311918	0	22.7115549002684	0	79.5	11.7397500091405	13.1712451430245	0	5.89072392202591	43.5013015614629	17.140357833776	56.5607975880817	12.1327341369232	6.92373719969062	15.1813421375493	18.6277397984535	61.9921650070262	2.57543956841486	4.59634684429327	9.2725888723407	0.577651861827287	1.3347336666342	8.03428901270487	-4.44046626184416	1.82740333886389	4.47984808973889	0.227272727272727	34	0	7	0	0	0	2	2	4	9	0	12	7	0	0	0	4	6.36432	120.802	7.65757731917779
CHEMBL1795412	COc1ccc(-c2nc(-c3ccc(OC)c(OC4CCCC4)c3)no2)cc1	6.15138435041251	0.244702053815058	6.15138435041251	0.244702053815058	0.627527791462931	366.417	344.241	366.157957184	140	0	0.257744434882874	-0.496767769834675	0.496767769834675	0.257744434882874	0.888888888888889	1.62962962962963	2.33333333333333	16.5218773405921	10.1504898727469	2.19605119233367	-2.15857797317531	2.34909086327218	-2.11167162397586	5.63311435803226	0.200643843542026	1.59614843558662	898.800005907145	18.6396174336883	15.4746496311186	15.4746496311186	13.2626827907226	9.09798765902219	9.09798765902219	6.54159352293926	6.54159352293926	4.78065492448065	4.78065492448065	3.28523945584512	3.28523945584512	-3.02	3151512.30023643	17.3966384126616	7.69653909474264	3.74359140705996	157.619972399132	18.7336837983735	5.74951183328391	11.4990236665678	5.82440449799993	5.89072392202591	0	0	0	4.98397852094721	0	5.15666325712545	68.1478559709353	11.126902983394	20.3235614703034	18.7336837983735	0	0	10.1406417780727	0	31.7872528794523	14.2195950825551	42.4645694792313	0	40.0905669032715	14.2105888614001	0	17.2485354998517	0	30.464203248376	0	0	25.683286491704	46.9876644162046	0	22.8420314034198	0	66.61	0	0	0	6.1039663877483	17.4646402533097	35.4675698958138	12.841643245852	14.2195950825551	42.4645694792313	10.1406417780727	18.7336837983735	22.2042907238578	0	4.51969340513983	4.12009062421265	1.66462905982973	3.1861501416042	13.1980851459209	4.82792764685259	0	3.27913325258239	0.333333333333333	27	0	6	1	0	1	2	1	3	6	0	6	6	1	0	1	4	4.7422	101.158	3.38891426658513
CHEMBL1795413	COc1ccc(-c2nc(-c3ccc(OC)c(OC4CCCC4)c3)no2)cc1OC	6.16513435041251	0.228465805279859	6.16513435041251	0.228465805279859	0.570236658046942	396.443	372.251	396.168521868	152	0	0.25788317898991	-0.492869507808295	0.492869507808295	0.25788317898991	0.793103448275862	1.41379310344828	2.10344827586207	16.5233147084759	10.1469321378249	2.19945125599211	-2.15861350235811	2.35931528899995	-2.11167370309505	5.64718476788066	0.200643731207278	1.61857662049513	979.084013298985	20.2169677028779	16.8055476523928	16.8055476523928	14.2113711957064	9.62702676138465	9.62702676138465	6.88285451529534	6.88285451529534	5.07417681596784	5.07417681596784	3.52089760358694	3.52089760358694	-3.22	7781249.51417171	19.1119032356363	8.42617665190386	3.98857685825953	169.098459743035	23.4705467521735	0	22.9980473331356	5.82440449799993	5.89072392202591	0	0	0	4.98397852094721	0	5.15666325712545	62.0814889024737	11.126902983394	27.4333590115809	23.4705467521735	0	0	10.1406417780727	0	31.7872528794523	21.3293926238326	36.3982024107697	0	45.8400787365554	18.9474518152002	0	22.9980473331356	0	37.5740007896535	0	0	25.683286491704	40.921297347743	0	22.8420314034198	0	75.84	0	0	0	6.1039663877483	34.7131757531614	23.968546229246	12.841643245852	33.4621267607558	24.2654682738464	10.1406417780727	23.4705467521735	27.719698763701	0	4.53954601284958	4.13477080183925	1.54779109161775	3.51727953190255	11.1201226877811	4.76664251354323	0	4.82081526343218	0.363636363636364	29	0	7	1	0	1	2	1	3	7	0	7	7	1	0	1	4	4.7508	107.71	3.7667499904589
CHEMBL575623	COc1ccc(-c2nc(-c3ccccc3)oc2Sc2nc3ccccc3s2)c(OC)c1OC	6.27567531179138	0.497868701748121	6.27567531179138	0.497868701748121	0.255966778834369	476.579	456.419	476.08644912	166	0	0.227676125864998	-0.492714565704782	0.492714565704782	0.227676125864998	0.787878787878788	1.54545454545455	2.27272727272727	32.1946349628654	10.1061301008374	2.24939846777043	-2.14498743431615	2.48140942707687	-1.9705310056482	8.00702209452707	0.324850043173098	1.66666446394031	1379.98981744826	22.7858818036303	18.194769894869	19.8277630567244	16.2113711957064	10.1050068437144	11.7380000055699	6.95254743742355	9.20322798375024	5.030382590658	7.08940972322787	3.51149481297622	5.54700933280695	-3.49	67068719.1253689	21.3606659556633	9.16887071081876	4.03009462593792	198.716910822881	18.6277397984535	5.69392799484846	20.9309587499366	11.6402357553098	0	0	0	9.96795704189442	0	11.3367858779347	30.331835342308	48.1600873601608	5.563451491697	37.109464749615	18.6277397984535	33.3152914614112	0	9.96795704189442	0	9.43193508336877	21.3293926238326	66.7300377530777	0	39.9600904001201	14.2105888614001	0	17.2485354998517	23.0986708273258	31.297349665727	0	0	0	80.5791237734998	0	32.9281755343537	0	66.61	0	0	0	0	33.9254668194213	25.6831792981529	11.7618849493911	32.6661785017673	60.6636706846161	6.06636706846161	28.5956968403479	25.0116918904968	3.05640309679631	9.59951679862078	0.62354544595616	3.22962341822506	2.11565989422501	21.5922686352756	0	0	4.77129082040428	0.12	33	0	6	0	0	0	3	2	5	8	0	8	7	0	0	0	5	6.79530000000001	130.774	7.60205999132796
CHEMBL573642	COc1ccc(-c2nc(-c3ccccc3)oc2Sc2ncc(C)c(C)n2)c(OC)c1OC	6.20311460695389	0.481612463013978	6.20311460695389	0.481612463013978	0.337784468934151	449.532	426.348	449.140927216	164	0	0.227676793046967	-0.492714565704782	0.492714565704782	0.227676793046967	0.84375	1.59375	2.25	32.1666209396994	10.1061234785668	2.24826946907123	-2.14585366777666	2.47221466719551	-1.97427110421062	7.98719544586394	0.32484930456882	1.88650754883057	1241.73046570588	22.6645614600706	18.5016843923362	19.3181809732639	15.5495751531579	9.8898891061529	10.7063856870806	6.92604912578841	7.86611245458906	4.96277500301264	5.80412344192029	3.17552696900939	4.00220896594162	-3.52	24397493.1770825	21.7022116379735	9.31562028483047	4.13491675338189	190.344415230474	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	0	0	14.9519355628416	0	0	18.1991012053848	55.4382791143158	17.4542230581585	26.8928441155296	18.6277397984535	11.7618849493911	0	14.9519355628416	0	24.0961902838972	21.3293926238326	59.9187925373898	0	39.9600904001201	14.2105888614001	0	17.2485354998517	11.7618849493911	36.2813281866742	0	13.8474743993812	11.2573794865455	63.3272798724136	0	22.7115549002684	0	79.5	0	0	0	0	44.645354792939	16.8208309782425	11.7618849493911	27.5262361954457	56.3120438786125	9.96795704189442	23.6117183194007	22.874582729014	1.31101494918955	13.8265402109982	1.12701963655833	4.11682486429146	2.03528079943078	13.4084433723877	1.80139729251562	3.93134477074825	4.73421804153274	0.208333333333333	32	0	7	0	0	0	2	2	4	8	0	8	7	0	0	0	4	5.59244	122.66	7.69897000433602
CHEMBL579058	COc1ccc(-c2nc(-c3ccccc3)oc2Sc2ncccn2)c(OC)c1OC	6.13300288170824	0.480252057613169	6.13300288170824	0.480252057613169	0.386849074714794	421.478	402.326	421.109627088	152	0	0.227676793039894	-0.492714565704782	0.492714565704782	0.227676793039894	0.8	1.53333333333333	2.2	32.1666207921944	10.1061257157708	2.24590845433328	-2.14525591554978	2.47129747759027	-1.97178647903996	7.98717606330097	0.324849356334442	1.88937141634286	1134.09514500355	20.9240744840645	16.6563849307155	17.4728815116432	14.7450447005176	9.05247273022193	9.86896931114966	6.03641531512609	6.97647864392673	4.30218022613824	5.15765082746731	2.95850084543893	3.72432478042614	-3.52	11743603.5578369	19.7816206742285	8.87451760279495	3.81474646216549	177.614531001681	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	0	0	14.9519355628416	0	0	18.1991012053848	42.0937202916992	17.9571386349231	26.8928441155296	18.6277397984535	11.7618849493911	0	14.9519355628416	0	10.2487158845159	21.3293926238326	60.924623690919	0	39.9600904001201	14.2105888614001	0	17.2485354998517	11.7618849493911	36.2813281866742	0	0	0	75.5904905124883	0	22.7115549002684	0	79.5	0	0	0	0	44.645354792939	5.563451491697	11.7618849493911	45.855813903982	36.3982024107697	9.96795704189442	23.6117183194007	22.7163621926681	1.28814457881918	13.3322066257122	1.09678532060973	2.1691157249937	2.02833938076047	15.1215526153707	3.3620538442905	0	4.71877305010873	0.136363636363636	30	0	7	0	0	0	2	2	4	8	0	8	7	0	0	0	4	4.9756	113.186	7.63827216398241
CHEMBL575846	COc1ccc(-c2nc(-c3ccccc3)oc2Sc2nnc(C)s2)c(OC)c1OC	6.16115102985639	0.490250771604938	6.16115102985639	0.490250771604938	0.379915560368	441.534	422.382	441.081698088	154	0	0.2276761382765	-0.492714565704782	0.492714565704782	0.2276761382765	0.9	1.66666666666667	2.3	32.1946462108049	10.1061306751173	2.24866935665761	-2.14478943724346	2.47691433066371	-1.97058009664854	8.00569427300813	0.324849999495767	1.88556094499707	1158.53031366049	21.087211190881	16.8325824136104	18.4655755754659	14.6388915506349	8.97765657452481	10.6106497363803	6.09203738049781	8.49371399749597	4.26361056484383	6.11528953458946	2.93643419495714	4.72110292952845	-3.04	10894294.6163862	20.2416376441397	8.76325208326832	3.85592245851158	181.588289954894	18.6277397984535	10.7015516917012	20.9309587499366	11.6402357553098	0	0	0	4.98397852094721	0	10.1973636166021	29.5358870833196	42.9510904229282	5.563451491697	26.8928441155296	18.6277397984535	23.0986708273258	0	15.1813421375493	0	16.3556722830594	21.3293926238326	47.472193176084	0	39.9600904001201	14.2105888614001	0	17.2485354998517	23.0986708273258	36.5107347613819	0	6.92373719969062	5.00762369685276	56.3136554996534	0	22.7115549002684	0	79.5	0	0	0	0	33.9254668194213	20.4741823609203	23.0986708273258	21.3293926238326	49.3883066789219	10.1973636166021	23.6117183194007	23.5359538042592	2.86834754124076	4.78574829931973	9.76084165301923	2.22945869551524	2.07826954264003	13.4245474643536	0	1.91248738892047	4.73767894406513	0.190476190476191	30	0	7	0	0	0	2	2	4	9	0	9	7	0	0	0	4	5.34552	115.8	7.3767507096021
CHEMBL574939	COc1ccc(-c2nc(-c3ccccc3Cl)oc2Sc2nc3ccccc3s2)c(OC)c1OC	6.44749769549523	0.403749133912825	6.44749769549523	0.403749133912825	0.225038569866713	511.024	491.872	510.047476768	172	0	0.229192155228111	-0.492714565704782	0.492714565704782	0.229192155228111	0.823529411764706	1.58823529411765	2.32352941176471	35.4956929925146	10.1059950222944	2.25521828801828	-2.14503402961939	2.48507954640423	-1.97070500432756	8.00702599483044	0.324850031943709	1.68625939490612	1448.34755243266	23.6561252916334	18.4953840986886	20.8843062065625	16.6220547982293	10.2106557468857	12.2216133817504	7.06636831169472	9.72424898476201	5.11390839886222	7.50252375247213	3.55714369064299	5.80922513628088	-3.2	95829631.8625891	22.5852424362531	9.57797755595511	4.08666798863111	209.020177049763	18.6277397984535	5.69392799484846	20.9309587499366	11.6402357553098	0	0	0	9.96795704189442	0	11.3367858779347	35.8664081640789	48.1600873601608	0	47.6955495550533	18.6277397984535	44.9162313516437	0	9.96795704189442	0	9.43193508336877	21.3293926238326	65.6863039983574	0	39.9600904001201	14.2105888614001	0	17.2485354998517	34.6996107175584	31.297349665727	0	0	0	74.5127567050382	5.02263331374133	32.9281755343537	0	66.61	0	0	0	0	50.0750031165566	14.5562763147589	11.7618849493911	38.732545570229	54.5973036161545	0	40.1966367305804	24.9503105331465	9.44376241080726	9.56739659971818	1.11630490814834	2.92582733188929	1.92322821887998	19.1226723783802	0	0	4.72827539680804	0.12	34	0	6	0	0	0	3	2	5	8	0	9	7	0	0	0	5	7.4487	135.784	7.4089353929735
CHEMBL577355	COc1ccc(-c2nc(-c3ccccc3Cl)oc2Sc2ncc(C)c(C)n2)c(OC)c1OC	6.41785539709031	0.373862565087764	6.41785539709031	0.373862565087764	0.285391953558802	483.977	461.801	483.101954864	170	0	0.229192822405355	-0.492714565704782	0.492714565704782	0.229192822405355	0.878787878787879	1.63636363636364	2.3030303030303	35.4956926181384	10.1059884304732	2.25415470945853	-2.1458931483708	2.47593240455273	-1.9744062749109	7.98719874473639	0.324849293341468	1.91169657659311	1309.11162563664	23.5348049480737	18.8022985961558	20.374724123102	15.9602587556809	9.99553800932418	11.1899990632611	7.03987000005958	8.38713345560083	5.04630081121685	6.21723747116455	3.22117584667617	4.26442476941554	-3.23	34816210.7158463	22.9459305966283	9.7225713473635	4.4891243224763	200.647681457356	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	0	0	14.9519355628416	0	0	23.7336740271557	55.4382791143158	11.8907715664615	37.4789289209679	18.6277397984535	23.3628248396236	0	14.9519355628416	0	24.0961902838972	21.3293926238326	58.8750587826695	0	39.9600904001201	14.2105888614001	0	17.2485354998517	23.3628248396236	36.2813281866742	0	13.8474743993812	11.2573794865455	57.260912803952	5.02263331374133	22.7115549002684	0	79.5	0	0	0	0	55.2314395983773	11.2573794865455	11.7618849493911	39.6589703323689	38.1129426732277	9.96795704189442	35.2126582096332	22.8649223131268	7.69164434476814	13.7859109243041	1.57213113666036	3.796160091087	1.84284912408575	11.0098972528082	1.78440140774196	3.90532523192568	4.69120261793651	0.208333333333333	33	0	7	0	0	0	2	2	4	8	0	9	7	0	0	0	4	6.24584	127.67	7.74472749489669
CHEMBL575841	COc1ccc(-c2nc(-c3ccccc3Cl)oc2Sc2ncccn2)c(OC)c1OC	6.37965954972779	0.371175070336777	6.37965954972779	0.371175070336777	0.331602143948445	455.923	437.779	455.070654736	158	0	0.229192822398283	-0.492714565704782	0.492714565704782	0.229192822398283	0.838709677419355	1.58064516129032	2.25806451612903	35.4956925159047	10.1059906555485	2.25187780585724	-2.14530021291971	2.47500038532083	-1.97194862624268	7.98717934998868	0.324849345091011	1.91302851527226	1200.84272955241	21.7943179720676	16.9569991345351	18.5294246614812	15.1557283030406	9.15812163339321	10.3525826873302	6.15023618939725	7.4974996449385	4.38570603434245	5.57076485671157	3.00414972310571	3.98654058390007	-3.23	16758161.6497202	21.0192700357174	9.27949014906414	4.16865665937298	187.917797228563	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	0	0	14.9519355628416	0	0	23.7336740271557	42.0937202916992	12.3936871432262	37.4789289209679	18.6277397984535	23.3628248396236	0	14.9519355628416	0	10.2487158845159	21.3293926238326	59.8808899361988	0	39.9600904001201	14.2105888614001	0	17.2485354998517	23.3628248396236	36.2813281866742	0	0	0	69.5241234440267	5.02263331374133	22.7115549002684	0	79.5	0	0	0	0	55.2314395983773	0	11.7618849493911	51.9221809724436	24.2654682738464	9.96795704189442	35.2126582096332	22.7067017767808	7.63057812703526	13.2915773390181	1.54053641531095	1.88564885676493	1.83590770541543	12.7163411895299	3.32806207474317	0	4.6757576265125	0.136363636363636	31	0	7	0	0	0	2	2	4	8	0	9	7	0	0	0	4	5.629	118.196	7.32790214206428
CHEMBL574064	COc1ccc(-c2nc(-c3ccccc3Cl)oc2Sc2nnc(C)s2)c(OC)c1OC	6.3873961752422	0.389977035567314	6.3873961752422	0.389977035567314	0.321752175449382	475.979	457.835	475.042725736	160	0	0.229192167639595	-0.492714565704782	0.492714565704782	0.229192167639595	0.935483870967742	1.70967741935484	2.35483870967742	35.4956928443663	10.1059955938405	2.25451506132564	-2.1448376724283	2.4806185623754	-1.97075353282193	8.0056980422445	0.324849988239643	1.90934462628635	1225.31278174876	21.9574546788841	17.13319661743	19.5221187253039	15.0495751531579	9.08330547769609	11.0942631125608	6.20585825476898	9.01473499850775	4.34713637304804	6.52840356383372	2.98208307262392	4.98331873300238	-2.75	15564623.7175953	21.480848	9.17039315039223	4.20865190994565	191.891556181776	18.6277397984535	10.7015516917012	20.9309587499366	11.6402357553098	0	0	0	4.98397852094721	0	10.1973636166021	35.0704599050905	42.9510904229282	0	37.4789289209679	18.6277397984535	34.6996107175584	0	15.1813421375493	0	16.3556722830594	21.3293926238326	46.4284594213638	0	39.9600904001201	14.2105888614001	0	17.2485354998517	34.6996107175584	36.5107347613819	0	6.92373719969062	5.00762369685276	50.2472884311918	5.02263331374133	22.7115549002684	0	79.5	0	0	0	0	50.0750031165566	9.34727937752631	23.0986708273258	33.4621267607558	31.1892054735371	10.1973636166021	35.2126582096332	23.4949016650159	9.19560533499867	4.76213718820862	10.2101489943961	1.94599182728647	1.885837867295	11.0234511904531	0	1.89837352298842	4.69466352046889	0.190476190476191	31	0	7	0	0	0	2	2	4	9	0	10	7	0	0	0	4	5.99892	120.81	7.61978875828839
CHEMBL575843	COc1ccc(-c2nc(-c3ccccc3F)oc2Sc2nc3ccccc3s2)c(OC)c1OC	14.5697870219407	-0.424894858795471	14.5697870219407	0.160693578357269	0.2428734928225	494.569	475.417	494.077027308	172	0	0.230653701639987	-0.492714565704782	0.492714565704782	0.230653701639987	0.823529411764706	1.58823529411765	2.32352941176471	32.1946351589994	10.1056800457939	2.25702700811367	-2.14501102834344	2.48288424684142	-1.97105876717716	8.00702302940111	0.324849643055389	1.68625939490612	1448.34755243266	23.6561252916334	18.4953840986886	20.128377260544	16.6220547982293	10.2106557468857	11.8436489087412	7.06636831169472	9.31704885802141	5.11390839886222	7.17293553143209	3.55714369064299	5.59265821047373	-3.56	95829631.8625891	22.2430313453956	9.35937468909599	3.97038361314025	202.882446225808	18.6277397984535	11.5111488358944	20.9309587499366	11.6402357553098	0	0	0	14.3583720895692	0	11.3367858779347	24.2654682738464	48.1600873601608	0	42.672916241312	23.0181548461283	33.3152914614112	0	9.96795704189442	0	9.43193508336877	21.3293926238326	66.480891525662	0	39.9600904001201	14.2105888614001	4.39041504767482	17.2485354998517	23.0986708273258	31.297349665727	0	5.8172208410459	0	74.5127567050382	0	32.9281755343537	0	66.61	5.8172208410459	4.39041504767482	0	11.4541754137229	33.5981943890924	14.5562763147589	24.9380495591303	49.8218492343362	30.331835342308	9.96795704189442	18.6277397984535	39.145849781334	2.86888866201005	9.36383007022573	0.460952853363568	2.2674499068452	1.10761405281427	17.8218405825884	0	0	4.63024075748553	0.12	34	0	6	0	0	0	3	2	5	8	0	9	7	0	0	0	5	6.93440000000001	130.732	8.52287874528034
CHEMBL574540	COc1ccc(-c2nc(-c3ccccc3F)oc2Sc2ncc(C)c(C)n2)c(OC)c1OC	14.5131385506963	-0.441151097529615	14.5131385506963	0.130807009532209	0.318863167195607	467.522	445.346	467.131505404	170	0	0.230654368812688	-0.492714565704782	0.492714565704782	0.230654368812688	0.878787878787879	1.63636363636364	2.3030303030303	32.1666210437472	10.1056735284796	2.2559868125506	-2.14587344951995	2.47369015056885	-1.97467882409691	7.98719622159375	0.324848900440633	1.91169657659311	1309.11162563664	23.5348049480737	18.8022985961558	19.6187951770835	15.9602587556809	9.99553800932418	10.8120345902519	7.03987000005958	7.97993332886022	5.04630081121685	5.88764925012451	3.22117584667617	4.04785784360839	-3.59	34816210.7158463	22.5984904543291	9.49618997279941	4.36073184988711	194.509950633401	18.6277397984535	11.5111488358944	21.7477395510837	11.6402357553098	0	0	0	19.3423506105164	0	0	12.1327341369232	55.4382791143158	11.8907715664615	32.4562956072266	23.0181548461283	11.7618849493911	0	14.9519355628416	0	24.0961902838972	21.3293926238326	59.6696463099741	0	39.9600904001201	14.2105888614001	4.39041504767482	17.2485354998517	11.7618849493911	36.2813281866742	0	19.6646952404271	11.2573794865455	57.260912803952	0	22.7115549002684	0	79.5	5.8172208410459	4.39041504767482	0	11.4541754137229	38.7546308709131	11.2573794865455	32.0478471004078	43.6384764551987	13.8474743993812	14.9519355628416	18.6277397984535	37.1034658678476	1.19442386831276	13.5343334208747	0.872271431720837	3.10564308844879	1.0109787192859	9.82735695788365	1.74551251885307	3.84617948149205	4.59316797861399	0.208333333333333	33	0	7	0	0	0	2	2	4	8	0	9	7	0	0	0	4	5.73154	122.618	7.69897000433602
CHEMBL575192	COc1ccc(-c2nc(-c3ccccc3F)oc2Sc2ncccn2)c(OC)c1OC	14.4157969529001	-0.442511502930424	14.4157969529001	0.128119514781222	0.367483291518487	439.468	421.324	439.100205276	158	0	0.230654368805615	-0.492714565704782	0.492714565704782	0.230654368805615	0.838709677419355	1.58064516129032	2.25806451612903	32.1666208962182	10.1056757241549	2.2537426930915	-2.14527826850082	2.47276403902146	-1.9722773109872	7.98717683603122	0.324848952209722	1.91302851527226	1200.84272955241	21.7943179720676	16.9569991345351	17.7734957154628	15.1557283030406	9.15812163339321	9.97461821432094	6.15023618939725	7.09029951819789	4.38570603434245	5.24117663567153	3.00414972310571	3.76997365809292	-3.59	16758161.6497202	20.6734518859377	9.04894939796323	4.04013237379404	181.780066404607	18.6277397984535	11.5111488358944	21.7477395510837	11.6402357553098	0	0	0	19.3423506105164	0	0	12.1327341369232	42.0937202916992	12.3936871432262	32.4562956072266	23.0181548461283	11.7618849493911	0	14.9519355628416	0	10.2487158845159	21.3293926238326	60.6754774635033	0	39.9600904001201	14.2105888614001	4.39041504767482	17.2485354998517	11.7618849493911	36.2813281866742	0	5.8172208410459	0	69.5241234440267	0	22.7115549002684	0	79.5	5.8172208410459	4.39041504767482	0	11.4541754137229	38.7546308709131	0	39.1576446416853	48.7918895539958	0	14.9519355628416	18.6277397984535	36.8479037337055	1.17155349794239	13.0399998355888	0.842037115772235	1.26616032060973	1.00267689521478	11.5016613170112	3.25028429696539	0	4.57772298718998	0.136363636363636	31	0	7	0	0	0	2	2	4	8	0	9	7	0	0	0	4	5.1147	113.144	7.29242982390206
CHEMBL572403	COc1ccc(-c2nc(-c3ccccc3F)oc2Sc2nnc(C)s2)c(OC)c1OC	14.4235335784145	-0.432512788938654	14.4235335784145	0.146921480011758	0.359217082125111	459.524	441.38	459.072276276	160	0	0.230653714051453	-0.492714565704782	0.492714565704782	0.230653714051453	0.935483870967742	1.70967741935484	2.35483870967742	32.1946464069573	10.1056806106633	2.25633672436445	-2.14481390532771	2.47839175500987	-1.97110627543528	8.00569517452128	0.324849598671318	1.90934462628635	1225.31278174876	21.9574546788841	17.13319661743	18.7661897792855	15.0495751531579	9.08330547769609	10.7162986395515	6.20585825476898	8.60753487176714	4.34713637304804	6.19881534279367	2.98208307262392	4.76675180719523	-3.11	15564623.7175953	21.1346131130199	8.94449225380563	4.08107728421058	185.75382535782	18.6277397984535	16.5187725327471	20.9309587499366	11.6402357553098	0	0	0	9.37439356862203	0	10.1973636166021	23.469520014858	42.9510904229282	0	32.4562956072266	23.0181548461283	23.0986708273258	0	15.1813421375493	0	16.3556722830594	21.3293926238326	47.2230469486683	0	39.9600904001201	14.2105888614001	4.39041504767482	17.2485354998517	23.0986708273258	36.5107347613819	0	12.7409580407365	5.00762369685276	50.2472884311918	0	22.7115549002684	0	79.5	5.8172208410459	4.39041504767482	0	11.4541754137229	37.9378500697659	5.00762369685276	43.3846329783425	37.4416328835856	6.92373719969062	15.1813421375493	18.6277397984535	37.5830763585661	2.6808331064545	4.60658163265306	9.43662611803981	1.32650329113127	1.06260577108611	9.8409108955285	0	1.8662339453943	4.59662888114638	0.190476190476191	31	0	7	0	0	0	2	2	4	9	0	10	7	0	0	0	4	5.48462	115.758	8.45593195564972
CHEMBL576956	COc1ccc(-c2nc(-c3cccnc3)oc2Sc2nc3ccccc3s2)c(OC)c1OC	6.23567531179138	0.456989874653566	6.23567531179138	0.456989874653566	0.274490154063274	477.567	458.415	477.081698088	166	0	0.229243564884949	-0.492714565704782	0.492714565704782	0.229243564884949	0.878787878787879	1.72727272727273	2.45454545454545	32.1946349778095	10.1068809489641	2.25033790179235	-2.14497385997791	2.48111954800147	-1.97063414226007	8.00702173584066	0.324850015778766	1.66666446394031	1383.29223467316	22.7858818036303	18.0646332211793	19.6976263830348	16.2113711957064	9.95473795654209	11.5877311183975	6.82822243317069	9.07890297949738	4.91813045947413	6.97715759204399	3.42003216749856	5.4555466873293	-3.56	67068719.1253689	21.2943531512557	9.12619065120786	4.00694885494633	197.936558803828	18.6277397984535	5.69392799484846	20.9309587499366	11.6402357553098	0	0	4.98397852094721	9.96795704189442	0	11.3367858779347	12.1327341369232	48.1600873601608	12.3936871432262	42.672916241312	18.6277397984535	33.3152914614112	0	14.9519355628416	0	9.43193508336877	21.3293926238326	60.924623690919	0	39.9600904001201	14.2105888614001	0	17.2485354998517	23.0986708273258	36.2813281866742	0	0	0	74.7737097113412	0	32.9281755343537	0	79.5	0	0	0	0	33.9254668194213	25.6831792981529	11.7618849493911	45.0598656449935	42.4645694792313	11.0503455894088	28.5956968403479	24.9154567486745	3.02364925451866	13.7381813885002	0.595767668178383	3.06032636607087	2.01518921521267	15.4796671980958	3.42568024759899	0	4.74608191314991	0.125	33	0	7	0	0	0	2	3	5	9	0	9	7	0	0	0	5	6.1903	128.569	7.63827216398241
CHEMBL572470	COc1ccc(-c2nc(-c3cccnc3)oc2Sc2ncc(C)c(C)n2)c(OC)c1OC	6.16311460695389	0.427103305828505	6.16311460695389	0.427103305828505	0.361103123242326	450.52	428.344	450.136176184	164	0	0.22924423206205	-0.492714565704782	0.492714565704782	0.22924423206205	0.90625	1.71875	2.375	32.1666209476338	10.1068741708162	2.2492203543532	-2.14584195999976	2.47192572335236	-1.97435060001315	7.98719514702329	0.324849276893148	1.88650754883057	1244.48252823604	22.6645614600706	18.3715477186465	19.1880442995743	15.5495751531579	9.73962021898055	10.5561167999083	6.80172412153555	7.74178745033619	4.85052287182876	5.69187131073641	3.08406432353174	3.91074632046396	-3.59	24397493.1770825	21.6348272607383	9.2713469652142	4.1102773987989	189.564063211421	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	0	4.98397852094721	14.9519355628416	0	0	0	55.4382791143158	24.2844587096877	32.4562956072266	18.6277397984535	11.7618849493911	0	19.9359140837888	0	24.0961902838972	21.3293926238326	54.1133784752311	0	39.9600904001201	14.2105888614001	0	17.2485354998517	11.7618849493911	41.2653067076214	0	13.8474743993812	11.2573794865455	57.521865810255	0	22.7115549002684	0	92.39	0	0	0	0	44.645354792939	16.8208309782425	11.7618849493911	45.9862904071334	32.0465756047661	14.9519355628416	23.6117183194007	22.8039725871918	1.29060678592425	17.930932872843	1.08361685878055	3.93926334932735	1.93481012041844	7.37235928675368	5.18595980765533	3.91613586349389	4.70900913427838	0.217391304347826	32	0	8	0	0	0	1	3	4	9	0	9	7	0	0	0	4	4.98744	120.455	7.45593195564972
CHEMBL578218	COc1ccc(-c2nc(-c3cccnc3)oc2Sc2ncccn2)c(OC)c1OC	6.09300288170824	0.424415811077518	6.09300288170824	0.424415811077518	0.402476753740342	422.466	404.322	422.104876056	152	0	0.229244232054978	-0.492714565704782	0.492714565704782	0.229244232054978	0.866666666666667	1.66666666666667	2.33333333333333	32.166620800127	10.1068764688755	2.24687334191429	-2.14524293589031	2.47101047236921	-1.97188235475627	7.98717576562255	0.32484932865998	1.88937141634286	1136.71886223738	20.9240744840645	16.5262482570258	17.3427448379535	14.7450447005176	8.90220384304959	9.71870042397732	5.91209031087322	6.85215363967386	4.18992809495436	5.04539869628343	2.86703819996128	3.63286213494849	-3.59	11743603.5578369	19.714586945737	8.8293709415175	3.79010727208959	176.834178982628	18.6277397984535	5.69392799484846	21.7477395510837	11.6402357553098	0	0	4.98397852094721	14.9519355628416	0	0	0	42.0937202916992	24.7873742864523	32.4562956072266	18.6277397984535	11.7618849493911	0	19.9359140837888	0	10.2487158845159	21.3293926238326	55.1192096287604	0	39.9600904001201	14.2105888614001	0	17.2485354998517	11.7618849493911	41.2653067076214	0	0	0	69.7850764503296	0	22.7115549002684	0	92.39	0	0	0	0	44.645354792939	5.563451491697	11.7618849493911	58.2495010472081	18.1991012053848	14.9519355628416	23.6117183194007	22.6457520508459	1.26773641555388	17.4153022260327	1.05338254283195	2.00981867283951	1.92786870174812	9.09581041661895	6.72409816400798	0	4.69356414285437	0.142857142857143	30	0	8	0	0	0	1	3	4	9	0	9	7	0	0	0	4	4.3706	110.981	8.32790214206428
CHEMBL573826	COc1ccc(-c2nc(-c3cccnc3)oc2Sc2nnc(C)s2)c(OC)c1OC	6.12115102985639	0.443217776308055	6.12115102985639	0.443217776308055	0.402164130872993	442.522	424.378	442.076947056	154	0	0.229243577296433	-0.492714565704782	0.492714565704782	0.229243577296433	1	1.83333333333333	2.46666666666667	32.1946462257504	10.1068815369326	2.24961616476758	-2.14477542999264	2.47662458519883	-1.97068292022775	8.00569392708816	0.324849972053557	1.88556094499707	1161.08530514326	21.087211190881	16.7024457399208	18.3354389017762	14.6388915506349	8.82738768735246	10.4603808492079	5.96771237624495	8.36938899324311	4.15135843365995	6.00303740340558	2.84497154947949	4.6296402840508	-3.11	10894294.6163862	20.1745136079979	8.71906170474867	3.83146839939593	180.80793793584	18.6277397984535	10.7015516917012	20.9309587499366	11.6402357553098	0	0	4.98397852094721	4.98397852094721	0	10.1973636166021	11.3367858779347	42.9510904229282	12.3936871432262	32.4562956072266	18.6277397984535	23.0986708273258	0	20.1653206584965	0	16.3556722830594	21.3293926238326	41.6667791139254	0	39.9600904001201	14.2105888614001	0	17.2485354998517	23.0986708273258	41.4947132823291	0	6.92373719969062	5.00762369685276	50.5082414374947	0	22.7115549002684	0	92.39	0	0	0	0	39.4889183111183	14.9107308692233	23.0986708273258	39.7894468355204	25.1228384050755	15.1813421375493	23.6117183194007	23.4497186624369	2.83559369896311	8.90127188317935	9.70071819622911	2.07016164336105	1.97779886362769	7.38317736411216	3.39820005850264	1.90422292611055	4.71247003681077	0.2	30	0	8	0	0	0	1	3	4	10	0	10	7	0	0	0	4	4.74052	113.595	7.49485002168009
CHEMBL471410	COc1ccc(-c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1OC	12.9979769079859	-0.243305802259175	12.9979769079859	0.243305802259175	0.513118043910288	415.467	394.299	415.108958392	152	0	0.212005928537363	-0.49286953400791	0.49286953400791	0.212005928537363	0.793103448275862	1.41379310344828	1.96551724137931	32.1334815962858	10.0743237471651	2.20210859156962	-2.12851404310671	2.38953374881834	-2.04258087956357	7.12934408561626	0.102941262931178	1.9578078151654	1004.75594597343	20.9658908473214	16.7690532438848	17.5855498248125	14.053105113008	8.58443586952496	9.46408868077986	5.85080036954152	6.70890322139954	4.29422949954329	5.1855907541275	2.83993524600957	3.63704085887561	-3.26	4573974.59304536	20.4736379783643	8.82887562817093	3.97376292108572	172.324503716941	23.6843147690002	10.7015516917012	22.9980473331356	11.5327567796488	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	0	30.331835342308	16.5069657538599	35.5489877063877	28.4788519530721	17.1200308242997	0	4.98397852094721	0	0	35.5489877063877	46.9692775993194	0	39.3186343549693	23.6843147690002	0	28.7475591664195	11.3367858779347	46.3162111736998	0	0	16.0519166706173	35.711898112774	0	10.5710751885498	0	76.11	0	4.79453718407182	0	5.78324494636494	45.0125623498177	5.563451491697	32.6661785017673	37.7987590584058	12.1327341369232	4.98397852094721	23.6843147690002	26.5583291181786	1.3703445452255	17.498984482312	2.41586104812295	1.55028828686612	2.22073578254481	8.71600724572045	0	0	7.66944949102961	0.238095238095238	29	0	7	0	0	0	2	1	3	8	0	8	8	0	0	0	3	4.0841	110.1845	7.16115090926274
CHEMBL4474410	COc1ccc(-c2nc(Cn3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)nn3)cc3c2[nH]c2ccccc23)cc1OC	13.4004955449432	-0.342716954526898	13.4004955449432	0.008128164716785	0.225528073526043	594.631	568.423	594.201553312	220	0	0.261259818139745	-0.492869542473156	0.492869542473156	0.261259818139745	0.755555555555556	1.51111111111111	2.26666666666667	16.5078744016639	9.93888996584232	2.3283526583722	-2.2590914644674	2.36864625474214	-2.39338520669342	6.24925705803924	0.059586340862115	1.13871935098125	2270.38131824984	30.6557608127039	24.4435287395727	24.4435287395727	22.0167029861461	14.418231769972	14.418231769972	10.9382748954931	10.9382748954931	8.29240718690419	8.29240718690419	6.21243649196635	6.21243649196635	-6.03	39967404900.7018	26.5865872049893	10.3036212907041	4.29336173388995	256.365612603323	14.4577044285473	5.69392799484846	11.4990236665678	0	11.814359458703	0	14.4889840989941	9.66578145609239	0	5.09868180830104	47.6779545748861	47.8507936936961	38.3657278361016	50.4105081733065	19.0628002757437	44.3926577517947	0	29.861736611846	0	13.0895128118252	14.2195950825551	113.640741503167	0	22.7564031531133	9.4737259076001	0	11.4990236665678	0	55.8956911531041	13.0895128118252	0	32.1038333412346	91.1259825300757	0	43.8356777796372	0	115.23	0	9.58907436814364	0	18.3591158646156	40.2508352651876	44.1433815600208	4.89990973085048	37.2309757262366	60.6636706846161	27.4287795618263	14.4577044285473	12.6944070125744	0	36.6233008068266	12.2959524170432	5.8121464277863	0.5500553568587	26.8938879669581	1.7488483979578	0.334289144923581	3.21377913573798	0.114285714285714	45	1	10	0	1	1	4	3	7	8	1	10	7	0	0	0	8	5.98950000000001	169.4157	5.43533393574791
CHEMBL3746201	COc1ccc(-c2nc(Nc3ccc(F)cc3)nc(Nc3ccc4c(c3)nc(C)n4Cc3ccccc3)n2)cc1	13.4299114815973	-0.320079799016322	13.4299114815973	0.318507172108744	0.221263127497106	531.595	505.387	531.218286672	198	0	0.232093151492757	-0.496767786932125	0.496767786932125	0.232093151492757	0.75	1.425	2.125	19.1421482620767	10.1778864970818	2.12610525924219	-2.11304594480833	2.26216053429549	-2.05486993188715	5.81058619446182	0.414612521805622	1.32625994071197	1768.94239078435	27.4761162479423	21.9669918291934	21.9669918291934	19.5343410763512	12.7486556906377	12.7486556906377	9.22587928084082	9.22587928084082	6.462736239214	6.462736239214	4.44190836813565	4.44190836813565	-5.31	1927211970.57965	24.9944810432781	10.8175714956489	5.43912645700331	230.112799649723	19.9375398096041	17.3911371723297	5.82440449799993	11.896678561973	0	0	0	9.37439356862203	14.9519355628416	0	30.331835342308	79.2172264444653	23.4829804469767	18.1431989765101	9.12727800147487	34.3048525465726	0	24.5030137315802	0	13.4684936056032	17.7433747492902	114.266949926129	0	17.1373678229808	15.3704401618127	27.6618661590149	5.74951183328391	0	31.6128112728577	6.54475640591258	12.7409580407365	11.3878559896969	97.0618730953858	0	22.4212574249294	0	89.78	0	4.39041504767482	0	5.8172208410459	23.4084693346565	40.4029119388095	17.6961856286202	19.2425316782008	67.5874078843067	42.2853465555689	9.72084147474726	20.9106495731038	0	18.6329841747774	6.45065850769775	5.35452691586401	2.48351894895622	29.7953120514194	0	2.75356766758058	1.61878216060087	0.096774193548387	40	2	8	0	0	0	4	2	6	8	2	9	8	0	0	0	6	6.87992000000001	154.7944	5.27164621797877
CHEMBL4215478	COc1ccc(-c2nc3cc(/C=C4\SC(=O)N(CC(=O)c5ccccc5)C4=O)ccc3[nH]2)cc1OC	12.8723460002471	-0.483867803522836	12.8723460002471	0.260057063239298	0.276592116156445	499.548	478.38	499.120191772	180	0	0.293482037759273	-0.492869525840823	0.492869525840823	0.293482037759273	1	1.77777777777778	2.52777777777778	32.1666671625602	10.1188179198807	2.35946430395677	-2.10711301111383	2.33975574221767	-2.3314780067608	8.18022122053807	-0.121936133933318	1.37770244596643	1527.21129110896	25.233475560823	19.4792269452452	20.2957235261729	17.4610600934803	11.023675560299	11.8401721412268	7.98881645597091	8.98200785933201	5.73292821447231	6.64031993777662	3.87946428486632	4.71775779611762	-4.37	216291684.081875	23.375533998547	9.70830830592788	4.47986314085634	210.474767649494	14.4577044285473	5.82440449799993	17.2822686129328	0	11.1463914425238	0	19.2835212830659	4.98397852094721	0	0	36.3982024107697	53.73319189023	11.126902983394	36.7028894375902	23.8573374598156	45.8009428803462	0	14.8678667727449	0	0	20.7643514884676	82.7620772503618	0	22.8868796562647	9.4737259076001	4.79453718407182	11.4990236665678	11.7618849493911	52.5618546501013	4.79453718407182	0	15.9214401674658	71.6351742669678	0	28.4972775317633	0	101.59	11.1463914425238	14.3836115522155	0	17.2331378661676	33.967031865578	27.7419468895549	0	50.627450531697	36.3982024107697	9.96795704189442	9.4737259076001	10.6759172139807	0.821171667795981	47.0284952257332	-0.465631567131802	3.51635503540922	1.09883038339433	19.6551279843977	1.6409683431581	-0.292554766105859	3.1546538127017	0.111111111111111	36	1	8	0	1	1	3	1	4	7	1	9	7	0	1	1	5	5.16630000000001	138.0832	6.36653154442041
CHEMBL4209079	COc1ccc(-c2nc3cc(/C=C4\SC(=O)NC4=O)ccc3[nH]2)cc1OC	11.6894989354953	-0.376720694679298	11.6894989354953	0.358484458288266	0.671298949369275	381.413	366.293	381.07832696	136	0	0.290425138779724	-0.492869525840823	0.492869525840823	0.290425138779724	1.03703703703704	1.85185185185185	2.55555555555556	32.1666657729762	10.158476933222	2.24499263430408	-2.07643332752567	2.32172080368386	-2.17314784368658	8.18077271900331	-0.114852073329331	1.70163689821546	1103.52787313747	18.9658908473214	14.5299069321467	15.3464035130744	13.0672132433629	8.04187306043407	8.8583696413618	5.78399120929654	6.79873257205452	4.1038920259505	4.91450924347654	2.80526970672648	3.48747130438458	-3.26	2168864.03434391	17.1687560368299	6.80540246884062	3.2643624860152	158.316295627998	14.4577044285473	5.82440449799993	11.4990236665678	0	11.1463914425238	0	14.90586297215	4.98397852094721	0	0	6.06636706846161	53.73319189023	5.563451491697	30.1581330316776	19.0628002757437	40.0176979339813	0	15.2847456459007	0	0	14.2195950825551	46.8667904163567	0	22.8868796562647	14.7905145116064	4.79453718407182	11.4990236665678	11.7618849493911	35.3339435669733	4.79453718407182	0	5.563451491697	41.3033389246597	0	28.4972775317633	0	93.31	0	9.58907436814364	0	11.1463914425238	22.2285646784578	33.9221893680176	0	20.295615189389	36.3982024107697	15.2847456459007	9.4737259076001	10.6031679507248	0.891073668719807	31.2363908351879	1.88445933360956	3.26916050124519	1.58336642559309	11.1828834410986	1.67569717913693	0	3.17380066468414	0.105263157894737	27	2	7	0	1	1	2	1	3	6	2	8	4	0	1	1	4	3.571	103.7404	5.05948351506743
CHEMBL3220402	COc1ccc(-c2nc3ccccn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	13.0582732199859	-0.207578611564001	13.0582732199859	0.207578611564001	0.283440105631019	444.487	420.295	444.168521868	168	0	0.202803223483081	-0.496767802848752	0.496767802848752	0.202803223483081	0.878787878787879	1.57575757575758	2.18181818181818	16.5302397428148	10.0668431845991	2.16731223832708	-2.12640661961592	2.38117826942645	-2.00427915281469	6.07472008277764	0.104209504023887	1.75579647701144	1297.5224110157	23.3716682412572	18.8638718735947	18.8638718735947	16.0875799556187	10.2316664493051	10.2316664493051	7.11459053133967	7.11459053133967	5.27215318102901	5.27215318102901	3.60955843666437	3.60955843666437	-4.26	41492542.2286805	21.9525933416952	9.48062441865956	4.25269407773837	191.364094694447	18.9474518152002	11.3966890540516	17.2822686129328	5.74951183328391	0	0	9.19523179033362	4.98397852094721	0	0	6.06636706846161	60.6829767613606	17.3237465550071	39.827046154807	23.741988999272	17.5064422739666	0	9.384673127209	0	0	28.4391901651101	78.1275467811469	0	34.2554268196811	18.9474518152002	0	22.9980473331356	0	43.6071082386841	0	0	16.0519166706173	66.8701672946014	0	22.9805768141471	0	71.29	0	4.79453718407182	0	5.78324494636494	22.8119869915487	28.3479965354456	27.4054127306665	25.3185517850346	53.0621076571061	0	23.9314303361474	23.28266032877	0	17.8278779115972	0	3.66436096626438	1.82569824105011	16.6849921293962	5.20257270403825	0	6.17850438555052	0.153846153846154	33	0	7	0	0	0	2	2	4	7	0	7	8	0	0	0	4	4.9318	126.6425	4.70333480973847
CHEMBL3220403	COc1ccc(-c2nc3ccccn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC	13.1387107603729	-0.228337356419968	13.1387107603729	0.228337356419968	0.251055132602081	474.513	448.305	474.179086552	180	0	0.202803223483081	-0.492869542473	0.492869542473	0.202803223483081	0.8	1.48571428571429	2.11428571428571	16.5312387536976	10.0634297767458	2.17493017217506	-2.12674118609015	2.38448509679793	-2.00454822123346	6.07486899436247	0.104208935941673	1.78616517173746	1381.31642121052	24.9490185104468	20.194769894869	20.194769894869	17.0362683606024	10.7607055516676	10.7607055516676	7.45585152369575	7.45585152369575	5.56567507251619	5.56567507251619	3.84419221788642	3.84419221788642	-4.46	102130088.774527	23.6899365828109	10.212189957471	4.50264235338246	202.842582038351	23.6843147690002	5.64717722076773	28.7812922795006	5.74951183328391	0	0	9.19523179033362	4.98397852094721	0	0	6.06636706846161	54.616609692899	17.3237465550071	46.9368436960846	28.4788519530721	17.5064422739666	0	9.384673127209	0	0	35.5489877063877	72.0611797126853	0	40.004938652965	23.6843147690002	0	28.7475591664195	0	50.7169057799616	0	0	16.0519166706173	60.8038002261398	0	22.9805768141471	0	80.52	0	4.79453718407182	0	5.78324494636494	40.004938652965	16.9045567073132	27.4054127306665	32.4283493263122	46.9957405886445	0	28.6682932899474	28.8521377084363	0	17.928168059694	0	3.41698979570147	2.21801574959771	14.5615571174397	5.14795016057642	0	7.70851474188767	0.185185185185185	35	0	8	0	0	0	2	2	4	8	0	8	9	0	0	0	4	4.94040000000001	133.1945	5.43062609038495
CHEMBL3218662	COc1ccc(-c2nc3ncccn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	13.0426482199859	-0.227986774829307	13.0426482199859	0.227986774829307	0.294851055246562	445.475	422.291	445.163770836	168	0	0.234284432557188	-0.496767802848643	0.496767802848643	0.234284432557188	0.939393939393939	1.63636363636364	2.24242424242424	16.5302439011982	10.0668731962566	2.16959592078501	-2.1263544368021	2.38099047673619	-2.00462207410878	6.07455736177732	0.104209330407807	1.75579647701144	1300.88255144083	23.3716682412572	18.7337351999051	18.7337351999051	16.0875799556187	10.0914636688741	10.0914636688741	6.97544552856953	6.97544552856953	5.14591775901867	5.14591775901867	3.50001094586282	3.50001094586282	-4.33	41492542.2286805	21.8851679844114	9.43611374456436	4.22792100119723	190.583742675394	18.9474518152002	5.74951183328391	17.2822686129328	11.5271655572031	0	0	9.19523179033362	9.96795704189442	0	0	0	54.616609692899	23.5205901266201	39.827046154807	23.741988999272	17.636918777118	0	14.3686516481562	0	0	28.4391901651101	72.1916562158368	0	34.2554268196811	18.9474518152002	0	22.9980473331356	0	48.5910867596313	0	0	16.0519166706173	60.9342767292913	0	23.1110533172985	0	84.18	0	4.79453718407182	0	5.78324494636494	34.2835687103164	17.0068913198294	27.4054127306665	31.5153953566477	40.9293735201829	9.96795704189442	18.9474518152002	23.1357301685822	0	22.0339983994779	0	2.70299246111566	2.29214412012361	12.6055195165893	6.74758366387973	0	6.14869833689831	0.16	33	0	8	0	0	0	2	2	4	8	0	8	8	0	0	0	4	4.3268	124.4375	5.36451625318509
CHEMBL4470729	COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnn(CC(=O)O)n2)cc1	10.8954815511564	-1.04230686889105	10.8954815511564	0.30023072037457	0.549860553445995	376.376	360.248	376.128388372	140	0	0.326790841813799	-0.496767802839413	0.496767802839413	0.326790841813799	1.07142857142857	1.82142857142857	2.5	16.4653530577574	10.0816434140171	2.18530020904093	-2.02390832621995	2.30480222269397	-2.11109642424847	5.77213350334306	-0.137699433146576	1.81448728725974	1102.42161040728	19.5098609216914	14.9276012225102	14.9276012225102	13.6353615907848	8.43323655819859	8.43323655819859	5.93718894974528	5.93718894974528	4.06885609810203	4.06885609810203	2.75167232832172	2.75167232832172	-4.01	4255660.82034423	17.4061379600612	7.31278760161111	3.45034297526504	159.35748317525	9.84339034864076	11.4434398281324	6.54475640591258	5.82440449799993	0	5.96930528795185	4.79453718407182	4.68180293514519	9.89518803080005	10.1973636166021	18.1991012053848	41.6115875064245	11.7602950633101	18.3606353076581	14.6379275327126	5.96930528795185	0	29.9877396782022	0	6.54475640591258	7.10979754127753	60.7941471877676	0	34.0821335842098	4.73686295380005	0	5.74951183328391	0	48.1733699022723	11.3392935899844	0	0	60.7941471877676	0	28.3326217509259	0	107.95	5.96930528795185	4.79453718407182	0	6.54475640591258	17.0817839845454	21.7968558221635	0	17.9884440480358	54.5973036161545	15.4107487122569	14.9420721569418	6.94447555560408	0	11.9325106096934	25.6244141753575	3.02180091017889	-0.007520773769906	17.1053962234711	1.80259849773243	-0.363401220642833	1.60639268904198	0.105263157894737	28	1	9	0	0	0	2	2	4	8	1	9	6	0	0	0	4	2.286	99.9988	5.14086170270547
CHEMBL2041866	COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(O)c3c2OC(C)(C)C3)cc1	13.2159738724079	-0.473938878492536	13.2159738724079	0.150031549089922	0.28447272436067	466.537	440.329	466.189257312	176	0	0.189097071353128	-0.507527978880103	0.507527978880103	0.189097071353128	1.08571428571429	1.82857142857143	2.54285714285714	16.5085057019638	9.97878274123057	2.34605344771869	-2.17192668005043	2.42380272514496	-2.24599162262818	6.09111481876354	0.102753042324112	1.52325189166812	1417.32468162278	24.5787750224437	19.8563962077328	19.8563962077328	16.8424683719714	11.4029640827848	11.4029640827848	9.11771016685981	9.11771016685981	6.02308350998319	6.02308350998319	4.28769560490513	4.28769560490513	-4.32	116819801.006088	22.4711330350717	8.7969203148593	4.42588448660714	203.616868235363	14.5802533024408	22.8495863108354	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	18.1991012053848	74.5304511607419	29.3080196696301	24.0545633025066	19.3747904865126	11.8592650531988	0	9.78048474344623	0	25.8693468332909	7.10979754127753	95.6932559066157	0	34.1933012610807	9.4737259076001	0	17.2485354998517	0	33.3811054369131	6.42082162292601	0	35.332366058544	79.0029014315247	0	23.0207858680629	0	73.58	5.60105081098369	9.90106457891253	0	11.5327567796488	23.2972364396039	28.2577290862099	6.07602010683388	30.0003547201798	74.6416215871488	0	14.5724077159011	13.0958350786835	0	13.2159738724079	15.0601507983117	3.99131209185246	1.16366329015506	20.6322916374273	5.74841015705249	3.8802346005232	1.62879514025306	0.172413793103448	35	1	6	0	1	1	3	1	4	6	1	6	6	0	0	0	5	5.86310000000001	135.4343	4.68193666503724
CHEMBL2041861	COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C3)cc1	13.6361422522917	-0.438842742816044	13.6361422522917	0.146572777003874	0.137297826334072	556.662	524.406	556.236207504	210	0	0.189097073375609	-0.496767802839686	0.496767802839686	0.189097073375609	0.952380952380952	1.66666666666667	2.38095238095238	16.5129395591149	9.97691615045711	2.35249473811232	-2.17205492299477	2.43269463983483	-2.24660749807138	6.09137315965336	0.1027505138411	1.31640150688753	1737.23322357742	29.1058727599392	23.9112890298314	23.9112890298314	20.3981112646372	13.9363935579778	13.9363935579778	10.8709942201733	10.8709942201733	7.24199270086705	7.24199270086705	5.14712860419334	5.14712860419334	-5.1	5086051677.53692	27.0886409851846	11.4120588995227	5.69771735748756	245.358216033134	14.2105888614001	29.4564682753483	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	48.5309365476929	80.0939026524389	29.3080196696301	24.0545633025066	19.005126045472	11.8592650531988	0	9.78048474344623	0	32.4762287978039	7.10979754127753	131.588542740621	0	34.1933012610807	14.2105888614001	0	17.2485354998517	0	28.2745780420724	13.0277035874389	0	40.895817550241	109.334736773833	0	23.0207858680629	0	62.58	5.60105081098369	4.79453718407182	0	5.78324494636494	24.3406669124198	45.1341439028878	0	19.252184716573	121.797647039898	0	19.3092706697012	19.6494326081683	0	13.6361422522917	4.86286742967741	5.50534211737792	1.9533751620998	31.3392310777228	6.00078837821137	4.49483463214049	1.64131967564365	0.166666666666667	42	0	6	0	1	1	4	1	5	6	0	6	9	0	0	0	6	7.73650000000001	164.5435	5.10237290870956
CHEMBL2041849	COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc3c(c2OCc2ccccc2)CC(C)(C)O3)cc1	13.7681154697875	-0.371044655205152	13.7681154697875	0.153972382035152	0.137297826334072	556.662	524.406	556.236207504	210	0	0.189096797357704	-0.496767802839686	0.496767802839686	0.189096797357704	0.952380952380952	1.66666666666667	2.38095238095238	16.5124235824395	9.96782003954811	2.34074699053849	-2.16134835730048	2.42637673414261	-2.24318586403419	6.09055009196839	0.103838580515774	1.35540672149056	1737.23322357742	29.1058727599392	23.9112890298314	23.9112890298314	20.3981112646372	13.9363935579778	13.9363935579778	10.8709942201733	10.8709942201733	7.23872267997332	7.23872267997332	5.17159858800224	5.17159858800224	-5.1	5055024586.44772	27.0886409851846	11.4120588995227	5.69771735748756	245.358216033134	14.2105888614001	29.4564682753483	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	48.5309365476929	80.0939026524389	29.3080196696301	24.0545633025066	19.005126045472	11.8592650531988	0	9.78048474344623	0	32.4762287978039	7.10979754127753	131.588542740621	0	34.1933012610807	14.2105888614001	0	17.2485354998517	0	28.2745780420724	13.0277035874389	0	40.895817550241	109.334736773833	0	23.0207858680629	0	62.58	0	4.79453718407182	0	11.3842957573486	24.3406669124198	45.1341439028878	0	19.252184716573	121.797647039898	0	19.3092706697012	19.6569525019572	0	13.7681154697875	4.87272930230292	5.50096230480986	1.94488702141909	31.2517668496088	6.00764378800487	4.43859467046782	1.64168142497528	0.166666666666667	42	0	6	0	1	1	4	1	5	6	0	6	9	0	0	0	6	7.73650000000001	164.5435	4.73518217699046
CHEMBL3805024	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2cc(OC)c(OC)c(OC)c2)cc1	13.2692410803215	-0.205610329008146	13.2692410803215	0.205610329008146	0.238399791195707	485.54	458.324	485.195070964	184	0	0.202916153003924	-0.49676780283941	0.49676780283941	0.202916153003924	0.861111111111111	1.52777777777778	2.11111111111111	16.5302643225152	10.0508077515062	2.17488211421235	-2.13454957146963	2.39524843158966	-1.99102592420828	6.08203476159318	0.104257317924503	1.63811918563127	1336.9580485314	25.4929885848168	20.518572411974	20.518572411974	17.5707432032131	11.1451364563281	11.1451364563281	7.65593830283708	7.65593830283708	5.51332418060132	5.51332418060132	3.69711452085501	3.69711452085501	-4.72	186958171.132531	24.4060141956759	11.1368787842803	5.17318389720634	209.240476164921	24.2642404192065	11.4434398281324	17.2822686129328	5.74951183328391	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	18.1991012053848	36.3982024107697	41.8563904715712	39.6900279314907	23.741988999272	11.4706312210485	0	9.78048474344623	0	0	33.7559787691165	90.7663078130421	0	39.9428130943646	24.2642404192065	5.68738627468356	22.9980473331356	0	44.0029198549213	0	0	10.3579886757688	85.2028563213451	0	16.944765761229	0	83.84	0	4.79453718407182	0	5.78324494636494	34.1933012610807	17.0003495996645	6.07602010683388	57.6505256986121	54.5973036161545	5.31678860400633	24.0461336235012	23.0914718240329	0	13.2692410803215	7.80989492377219	3.36617517492688	2.01813019142266	20.5946588338896	4.76810091223511	0	6.24899372606578	0.142857142857143	36	1	8	0	0	0	3	1	4	8	1	8	10	0	0	0	4	5.3822	138.7432	4.72353819582676
CHEMBL3805083	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(Cl)cc2)cc1	13.0249712354077	-0.157904900128776	13.0249712354077	0.157904900128776	0.288494956870445	429.907	409.747	429.12440456	154	0	0.190603664464531	-0.49676780283941	0.49676780283941	0.190603664464531	1	1.70967741935484	2.38709677419355	35.4956919125429	10.0508932321288	2.16833527736117	-2.03014169232064	2.26237372052256	-1.9727720814143	6.30170255228229	0.104258822545675	1.64907547599565	1198.0179091073	21.631181265251	16.8264925519709	17.5824214979893	15.1353615907848	9.66366805241203	10.0416325254213	6.74881627066161	7.18525205113359	4.69281826530107	4.94479458064055	3.07880820137964	3.20479635904938	-3.83	17949544.4377367	20.4430863632214	9.32315601243406	4.84560686234142	185.108280360092	10.0536515578064	11.4434398281324	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	29.8000410956173	60.6636706846161	34.7462896483893	18.3606353076581	9.53140013787187	23.071571111281	0	9.78048474344623	0	0	12.4265861452839	107.921675263707	0	22.6942775945129	10.0536515578064	5.68738627468356	5.74951183328391	11.6009398902325	22.6735272310887	0	0	10.3579886757688	97.3355904582684	5.02263331374133	16.944765761229	0	56.15	0	4.79453718407182	0	5.78324494636494	16.2800128002868	22.687735874348	6.07602010683388	36.3211330747795	66.7300377530777	10.4154704123074	16.3378028440326	6.95507066417936	5.90668256736985	13.0249712354077	8.42643520161386	3.6500978993208	0.583927409261185	24.4174588659275	4.86217232601387	0	1.61762827535032	0.04	31	1	5	0	0	0	3	1	4	5	1	6	7	0	0	0	4	6.0098	124.0972	5.41005039867429
CHEMBL3804852	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(F)cc2)cc1	13.036986730216	-0.316606029992036	13.036986730216	0.205915874065675	0.321281675949144	413.452	393.292	413.1539551	154	0	0.190603664464616	-0.49676780283941	0.49676780283941	0.190603664464616	1	1.70967741935484	2.38709677419355	19.1421455071921	10.0508868084971	2.16838874633463	-2.02977721952003	2.26178622906132	-1.97356500568597	6.0818021040133	0.104258036222676	1.64907547599565	1198.0179091073	21.631181265251	16.8264925519709	16.8264925519709	15.1353615907848	9.66366805241203	9.66366805241203	6.74881627066161	6.74881627066161	4.69281826530107	4.69281826530107	3.07880820137964	3.07880820137964	-4.19	17949544.4377367	20.0978162388406	9.08826952156145	4.69767264955353	178.970549536137	10.0536515578064	17.2606606691783	5.78324494636494	0	0	0	4.79453718407182	9.07221798282	5.09868180830104	0	18.1991012053848	60.6636706846161	29.723656334648	18.3606353076581	13.9218151855467	11.4706312210485	0	9.78048474344623	0	0	12.4265861452839	108.716262791011	0	22.6942775945129	10.0536515578064	10.0778013223584	5.74951183328391	0	22.6735272310887	0	5.8172208410459	10.3579886757688	97.3355904582684	0	16.944765761229	0	56.15	0	9.18495223174664	0	11.6004657874108	16.944765761229	17.0003495996645	24.4087091335775	30.121178184959	54.5973036161545	10.4154704123074	4.73686295380005	19.9498602493336	0	12.9860823465189	7.63578814518614	3.37349652758539	0.202026454714965	22.8920039174156	4.68990378016578	0	1.60417191241299	0.04	31	1	5	0	0	0	3	1	4	5	1	6	7	0	0	0	4	5.4955	119.0452	5.24184537803261
CHEMBL3805926	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc1	13.0060823465189	-0.181224516040984	13.0060823465189	0.181224516040984	0.252475685898334	411.461	390.293	411.158291532	154	0	0.190603664464674	-0.507964315890281	0.507964315890281	0.190603664464674	1	1.70967741935484	2.38709677419355	16.4653052015415	10.0508810358968	2.1683492378525	-2.03024968289734	2.26241787237156	-1.97262665975818	6.08182624878505	0.104257488505845	1.64907547599565	1195.26302160514	21.631181265251	16.8957416744616	16.8957416744616	15.1353615907848	9.6982926136574	9.6982926136574	6.78879727017277	6.78879727017277	4.71590130613131	4.71590130613131	3.09034972179476	3.09034972179476	-4.32	17949544.4377367	19.9732193169186	9.00388438003102	4.64472453428458	179.599247885407	15.1601789526471	17.1929516614163	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	18.1991012053848	60.6636706846161	29.723656334648	18.3606353076581	14.6379275327126	11.4706312210485	0	9.78048474344623	0	0	12.4265861452839	102.899041949965	0	28.4437894277968	10.0536515578064	5.68738627468356	11.4990236665678	0	27.7800546259294	0	0	10.3579886757688	97.3355904582684	0	16.944765761229	0	76.38	0	9.90106457891253	0	11.5327567796488	11.2573794865455	22.687735874348	6.07602010683388	48.4538672117027	54.5973036161545	10.4154704123074	4.73686295380005	6.93457490800652	0	13.0060823465189	17.0752057503828	3.51574866162074	0.735606701628545	23.6765236052217	4.77849903231622	0	1.6110923276379	0.04	31	2	6	0	0	0	3	1	4	6	2	6	7	0	0	0	4	5.062	120.752	5.70333480973847
CHEMBL4545832	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(C)cc3s2)cc1	13.2972680461073	-0.25576181552868	13.2972680461073	0.25576181552868	0.379572887028064	440.528	420.368	440.13069688	158	0	0.260805575930795	-0.496767802839289	0.496767802839289	0.260805575930795	1.03125	1.8125	2.5625	32.1335494044672	10.0796180223198	2.19954000294706	-2.0397375287305	2.29387986621727	-2.11629247021253	7.21915752038032	0.102264993605632	1.53618657964322	1405.45475468467	22.0787750224437	17.5719391573566	18.3884357382843	15.6016880859736	10.0861307660149	10.9026273469427	7.34432277386444	8.3749716557908	5.10745823124622	6.04105911843998	3.46494220110298	4.42403955330871	-3.97	37406555.0643651	19.9618740850294	8.2802685909153	3.85627821805898	188.671350834092	4.73686295380005	11.4434398281324	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	35.6022541517812	61.0181252390805	11.7602950633101	28.5772559417434	9.53140013787187	32.5921447212109	0	14.7644632643934	0	6.92373719969062	12.4265861452839	90.1201513765464	0	22.6942775945129	10.0536515578064	5.13155847983933	5.74951183328391	11.3367858779347	27.7814405350225	0	6.92373719969062	15.9214401674658	78.9932483931524	0	27.1613863953144	0	69.04	0	4.79453718407182	0	5.90717972935151	16.3889379663848	32.7804217254468	11.3367858779347	17.9884440480358	73.6537749527683	16.3671341934152	9.83554476210109	8.01776157687531	1.45742656391962	17.8494668559955	8.23534820847276	4.77681724186133	0.486842457378588	23.2639126540919	1.75168774145461	2.03821175100486	1.62252494894547	0.08	32	1	6	0	0	0	3	2	5	6	1	7	5	0	0	0	5	5.71832	127.8622	4.79860287567955
CHEMBL4536596	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(Cl)cc3s2)cc1	13.2712049459702	-0.288747926639792	13.2712049459702	0.288747926639792	0.345668334766502	460.946	443.81	460.076074464	158	0	0.260805575945464	-0.496767802839289	0.496767802839289	0.260805575945464	1.0625	1.84375	2.59375	35.4956923210675	10.0796246210195	2.19987651513116	-2.039730947116	2.302074657505	-2.11629093068672	7.21946481869701	0.102265165884699	1.53618657964322	1411.51205941174	22.0787750224437	16.9499036303658	18.522329157312	15.6016880859736	9.77511300251956	10.9695740564565	6.9851903949108	8.45227505730915	4.91400254867602	6.08270053865751	3.33156056487836	4.46852949955516	-3.68	37406555.0643651	20.2354065777865	8.45206820489479	3.95476730882379	192.609674946577	4.73686295380005	11.4434398281324	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	41.1368269735521	54.5973036161545	16.7829283770514	28.5772559417434	9.53140013787187	44.1930846114435	0	14.7644632643934	0	0	12.4265861452839	89.5793331985907	0	22.6942775945129	10.0536515578064	5.13155847983933	5.74951183328391	22.9377257681672	27.7814405350225	0	0	10.3579886757688	78.9932483931524	5.02263331374133	27.1613863953144	0	69.04	0	4.79453718407182	0	5.90717972935151	21.4115712801261	27.2169702337498	11.3367858779347	24.0548111164974	66.7300377530777	10.3007671249535	21.4364846523336	7.8589872171161	7.445313815282	17.7647617805497	8.74576403347996	3.4557242154903	0.443085371210788	22.552619626471	1.7305766303435	0	1.61427842116769	0.041666666666667	32	1	6	0	0	0	3	2	5	6	1	8	5	0	0	0	5	6.0633	128.1352	5.18641901143181
CHEMBL4562600	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(F)cc3s2)cc1	13.5036052783368	-0.34951181552868	13.5036052783368	0.342633322414236	0.385961152516304	444.491	427.355	444.105625004	158	0	0.260805575963597	-0.496767802839289	0.496767802839289	0.260805575963597	1.0625	1.84375	2.59375	32.133549443735	10.0796241037319	2.20020085916062	-2.03972470697234	2.29298308135934	-2.11629304694182	7.21905457470991	0.102264424261189	1.53618657964322	1411.51205941174	22.0787750224437	16.9499036303658	17.7664002112936	15.6016880859736	9.77511300251956	10.5916095834473	6.9851903949108	8.01583927683717	4.91400254867602	5.84760343586977	3.33156056487836	4.21735032720507	-4.04	37406555.0643651	19.8958913911476	8.23897315196666	3.83267344512121	186.471944122621	4.73686295380005	17.2606606691783	5.13155847983933	0	5.90717972935151	0	10.1113257880782	14.0561965037672	5.09868180830104	0	29.5358870833196	54.5973036161545	11.7602950633101	28.5772559417434	13.9218151855467	32.5921447212109	0	14.7644632643934	0	0	12.4265861452839	90.3739207258953	0	22.6942775945129	10.0536515578064	9.52197352751415	5.74951183328391	11.3367858779347	27.7814405350225	0	5.8172208410459	10.3579886757688	78.9932483931524	0	27.1613863953144	0	69.04	0	9.18495223174664	0	11.7244005703974	32.3550704337541	11.2508377663806	23.469520014858	24.0548111164974	54.5973036161545	15.3994489332546	4.73686295380005	21.0701134116859	1.21742656391962	17.6087261152548	7.89664578535475	3.15412304667532	0.019846890066394	21.2423429966431	1.69168774145461	0	1.59908744894547	0.041666666666667	32	1	6	0	0	0	3	2	5	6	1	8	5	0	0	0	5	5.549	123.0832	5.30715308072277
CHEMBL4452505	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(OC)cc3s2)cc1	13.3287495275888	-0.283314541866129	13.3287495275888	0.283314541866129	0.369202050437559	456.527	436.367	456.1256115	164	0	0.260805575975744	-0.496767802839289	0.496767802839289	0.260805575975744	0.939393939393939	1.66666666666667	2.39393939393939	32.1335494903305	10.0796233642231	2.20052930128744	-2.03973352054647	2.30740354348099	-2.11629233035048	7.21928235697433	0.102264525997205	1.52093830587951	1425.61624970752	22.7858818036303	17.9801874478205	18.7966840287482	16.1396928884344	10.1985032017107	11.0149997826385	7.20679891030226	8.23744779222862	5.15912320452052	6.09272409171428	3.46502120050258	4.35437994494302	-4.17	64857053.0239838	20.7171156101977	8.75696854918911	4.15737400730174	193.784896063598	9.4737259076001	17.1929516614163	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	29.5358870833196	54.5973036161545	11.7602950633101	35.687053483021	14.2682630916719	32.5921447212109	0	14.7644632643934	0	0	19.5363836865614	84.5566998848494	0	28.4437894277968	14.7905145116064	5.13155847983933	11.4990236665678	11.3367858779347	34.8912380763	0	0	10.3579886757688	78.9932483931524	0	27.1613863953144	0	78.27	0	4.79453718407182	0	5.90717972935151	16.3889379663848	32.9664820670337	11.3367858779347	25.0982415893133	72.7964048215393	10.3007671249535	14.5724077159011	13.1770343904983	1.39279693428999	17.8596898340757	8.15862682604926	3.48348406994369	1.1954848288839	22.7585202397297	1.73668774145461	0	3.23767513507491	0.08	33	1	7	0	0	0	3	2	5	7	1	8	6	0	0	0	5	5.4185	129.6772	4.86966623150499
CHEMBL4567644	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccccc3s2)cc1	13.2303313177123	-0.257356203283783	13.2303313177123	0.257356203283783	0.407975933124574	426.501	408.357	426.115046816	152	0	0.260805575927251	-0.496767802839289	0.496767802839289	0.260805575927251	0.967741935483871	1.70967741935484	2.45161290322581	32.133549330924	10.0796248682793	2.19860445901545	-2.0397334089011	2.28796868153514	-2.11628931417753	7.21902225190098	0.102265263686543	1.54319452189573	1324.65180202601	21.2085315344407	16.6492894265462	17.465786007474	15.2078412358562	9.67544716349198	10.4919437444197	6.84086845017049	7.87151733209685	4.85740385292126	5.80923637340521	3.30531736715492	4.16620544419585	-3.97	26607314.0690277	19.0208898575069	8.04251673755237	3.78344212916449	182.306408719695	4.73686295380005	11.4434398281324	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	41.6686212202428	48.5309365476929	11.7602950633101	28.5772559417434	9.53140013787187	32.5921447212109	0	14.7644632643934	0	0	12.4265861452839	90.623066953311	0	22.6942775945129	10.0536515578064	5.13155847983933	5.74951183328391	11.3367858779347	27.7814405350225	0	0	10.3579886757688	85.059615461614	0	27.1613863953144	0	69.04	0	4.79453718407182	0	5.90717972935151	16.3889379663848	27.2169702337498	11.3367858779347	17.9884440480358	78.8627718900009	10.3007671249535	9.83554476210109	7.9898571928995	1.44325989725295	17.7414190164894	8.20021299736352	3.60905704575705	0.484976363307824	24.995934837682	1.74757251511716	0	1.62104346746399	0.041666666666667	31	1	6	0	0	0	3	2	5	6	1	7	5	0	0	0	5	5.4099	123.1252	5.17587416608345
CHEMBL4287065	COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)c2cn(Cc3ccc(OC)c(OC)c3)nn2)cc1	13.627542802449	-0.271703102409722	13.627542802449	0.224861137356177	0.279254034308626	495.539	470.339	495.19065428	186	0	0.218211043878537	-0.49676780283941	0.49676780283941	0.218211043878537	0.837837837837838	1.59459459459459	2.2972972972973	16.5080629024987	10.0372729741434	2.22483440128929	-2.08844281477654	2.28811684419508	-2.03098366269979	6.10610341647376	0.102996571371678	1.47154735607246	1524.23842406843	25.777445635193	20.6590716891966	20.6590716891966	18.0883812934181	11.5456757301448	11.5456757301448	8.21982346270651	8.21982346270651	5.90686686541877	5.90686686541877	3.99893060435559	3.99893060435559	-4.92	452526589.193747	23.8047334083903	10.3679936574005	4.92121951066065	213.389216767574	14.2105888614001	11.4434398281324	17.1929516614163	5.78324494636494	0	0	4.79453718407182	9.36360587029037	5.09868180830104	5.09868180830104	29.4788533695013	54.0943880393899	11.7602950633101	45.3218303677388	19.005126045472	5.78324494636494	0	24.7743545825473	0	6.54475640591258	21.3293926238326	102.010922943008	0	34.1933012610807	14.2105888614001	0	17.2485354998517	0	51.8869921527449	6.54475640591258	0	21.6153681623143	85.1900919647655	0	16.944765761229	0	93.29	0	4.79453718407182	0	11.4771729412134	29.3011595590258	22.5638010913615	0	43.0866856373491	72.7964048215393	10.3120669039559	19.3092706697012	19.2707704601709	0	13.627542802449	13.072803414497	3.75307541207523	1.70819985667871	22.6719510915631	3.36239001972588	0.411952934553216	4.78798067495359	0.142857142857143	37	0	9	0	0	0	3	2	5	9	0	9	9	0	0	0	5	4.4359	137.6545	5.75947944263915
CHEMBL2146595	COc1ccc(-c2nn3cc(-c4ccc(O)cc4O)nc3s2)cc1	9.95128154427446	-0.017471357781187	9.95128154427446	0.011285284430577	0.596613757850004	339.376	326.272	339.067762276	120	0	0.212525515013693	-0.507822533307712	0.507822533307712	0.212525515013693	1.08333333333333	1.875	2.54166666666667	32.1335530196189	10.1294891281335	2.13405297165009	-2.00904235366282	2.33362164491956	-1.84333939585499	7.19419178218305	0.41461667604367	1.71487977245185	989.926556828098	16.6814337969452	12.6713667119445	13.4878632928723	11.6353615907848	7.16853661376001	7.98503319468774	5.19045511927318	6.1464259672422	3.63741023731008	4.60903151351616	2.41680069972022	3.30351208860682	-3.06	537198.989217211	14.5270922083823	5.5376940482948	2.44414955295173	140.778819575842	14.9499177434815	22.2561591967045	0	4.96087292277203	0	0	0	9.49937641456283	5.09868180830104	0	11.3367858779347	36.3982024107697	17.1932700518556	19.0005691077391	14.9499177434815	16.2976588007068	0	14.5980582228639	0	0	7.10979754127753	48.6614130508444	0	39.0769901749469	4.73686295380005	0	17.2485354998517	11.3367858779347	31.9209105538228	0	0	0	48.6614130508444	0	26.7893275978672	0	79.88	0	10.2130547896814	0	11.4990236665678	11.2573794865455	21.2814599446057	23.469520014858	23.8884060749678	24.2654682738464	10.0826603292482	4.73686295380005	6.8436241571395	1.45724636768288	5.23128293755774	24.7118979008729	2.14292503515537	0.790272541086901	12.1028157033624	1.7549182728647	0	1.63168375094425	0.058823529411765	24	2	6	0	0	0	2	2	4	7	2	7	3	0	0	0	4	3.5446	91.6176	5.70996538863748
CHEMBL2146596	COc1ccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)cc1	5.83141448071847	0.727533010427616	5.83141448071847	0.727533010427616	0.583899164343146	322.393	308.281	322.088832068	114	0	0.212523280370548	-0.496767794715671	0.496767794715671	0.212523280370548	1.08695652173913	1.91304347826087	2.60869565217391	32.1335529286488	10.1423620001174	2.10940076194016	-1.9947169540026	2.29018268504978	-1.85594847832952	7.19418680681501	0.414619901925076	1.70731432947992	940.353544551299	15.8111903089421	12.4316400593239	13.2481366402516	11.2246779882618	7.0933314861882	7.90982806711592	5.11446590820991	6.07043675617894	3.56253440647386	4.53415568267995	2.38748352366159	3.2741949125482	-2.86	373857.007434916	13.778965852886	5.40367804234193	2.53037222733932	136.530242768463	10.4705304309622	10.7571355301367	0	4.96087292277203	0	0	0	9.49937641456283	5.09868180830104	0	23.469520014858	36.3982024107697	16.8142892580776	19.0005691077391	4.73686295380005	21.9850450753903	0	14.5980582228639	0	0	12.8434650184397	54.727780119306	0	27.5779665083791	10.4705304309622	5.68738627468356	5.74951183328391	11.3367858779347	21.7078557641414	0	0	0	54.727780119306	0	26.7893275978672	0	65.44	0	0	0	0	0	38.2262257058347	0	18.4465834192123	59.2431780129216	10.0826603292482	10.4705304309622	6.98685202816957	1.5522016723356	5.49755325123877	5.53292758461409	9.47360855238724	0.832440951743524	15.5431050108766	1.92423611111111	0	1.65707483752352	0.058823529411765	23	2	5	0	0	0	2	2	4	6	1	6	3	0	0	0	4	3.7156	92.7004	5.92081875395238
CHEMBL3105456	COc1ccc(-c2nn[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc1	5.41705924036281	0.534464781984623	5.41705924036281	0.534464781984623	0.741805807291429	341.367	322.215	341.137556088	130	0	0.202801062976888	-0.496767802778684	0.496767802778684	0.202801062976888	0.76	1.4	1.92	16.5301724114771	10.0375256497434	2.18114942606395	-2.13600737272772	2.41825530403852	-1.95930689178832	5.79814639234266	0.324406263560702	2.10004347599807	834.007779783677	17.8111903089421	14.4915219679931	14.4915219679931	12.2105698579069	7.57277108170831	7.57277108170831	5.17792679385351	5.17792679385351	3.86546506695542	3.86546506695542	2.60560349576055	2.60560349576055	-3.22	761366.771522973	16.6312641461788	7.124900885856	3.08001709611192	145.044904426956	18.9474518152002	11.4434398281324	11.4990236665678	5.74951183328391	0	0	5.09868180830104	0	0	5.09868180830104	5.21338509565487	36.3982024107697	11.126902983394	34.1331181599586	18.9474518152002	0	0	15.4107487122569	0	0	28.4391901651101	36.3982024107697	0	45.5128063062265	18.9474518152002	0	22.9980473331356	0	43.8499388773671	0	0	0	36.3982024107697	0	22.5147589730909	0	78.49	0	0	0	0	17.2485354998517	28.2642708063748	0	28.4391901651101	36.3982024107697	15.4107487122569	18.9474518152002	21.396469333856	0	0	11.1095094797178	3.21293120643319	2.43802281906539	11.3149320777694	0	0	6.36146841649155	0.222222222222222	25	1	7	0	0	0	2	1	3	6	1	7	6	0	0	0	3	3.1731	93.4627	7.36653154442041
CHEMBL3105457	COc1ccc(-c2nn[nH]c2-c2cc(OC)c3c(c2)OCO3)cc1	5.48205924036281	0.18225186238371	5.48205924036281	0.18225186238371	0.794470771618969	325.324	310.204	325.10625596	122	0	0.2310168250014	-0.496767802778684	0.496767802778684	0.2310168250014	1	1.83333333333333	2.58333333333333	16.7013917922381	10.0385659990737	2.223739089551	-2.08178792989249	2.4450354411427	-1.93364515479969	5.79952725934624	0.170886247512758	1.79624237010742	874.04221000835	16.5182970901287	13.1986287491797	13.1986287491797	11.7963562955338	7.33362476997021	7.33362476997021	5.17620476818222	5.17620476818222	3.85911853338696	3.85911853338696	2.65414032469835	2.65414032469835	-3.22	722873.795149015	14.3772034085933	5.76711096546732	2.30236252701263	137.67413115903	18.9474518152002	11.4434398281324	11.4990236665678	12.5424541393837	0	0	5.09868180830104	0	0	5.09868180830104	5.21338509565487	36.3982024107697	11.126902983394	19.9135230774035	18.9474518152002	0	0	15.4107487122569	0	0	21.0125373886549	36.3982024107697	0	45.5128063062265	18.9474518152002	0	22.9980473331356	0	36.4232861009118	0	0	0	36.3982024107697	0	22.5147589730909	0	78.49	0	0	0	6.79294230609983	17.2485354998517	28.2642708063748	0	14.2195950825551	36.3982024107697	15.4107487122569	18.9474518152002	21.4993991497666	0	0	11.1028347033258	3.29022221697321	2.64183097639627	11.3885277567817	0	0.18225186238371	3.22826666770605	0.176470588235294	24	1	7	0	1	1	2	1	3	6	1	7	4	0	0	0	4	2.8846	86.4817	7.45593195564972
CHEMBL3105458	COc1ccc(-c2nn[nH]c2-c2cc(OC)c3c(c2OC)OCO3)cc1	5.5827699515425	0.109196306828154	5.5827699515425	0.109196306828154	0.752704611153787	355.35	338.214	355.116820644	134	0	0.231233107849627	-0.496767802778684	0.496767802778684	0.231233107849627	0.961538461538462	1.73076923076923	2.42307692307692	16.7060039761139	10.0255226653773	2.29101813453512	-2.13345367847546	2.52440675637633	-1.9508617492687	5.8510200954567	0.168434168935299	1.87759554691172	936.744778291099	18.0956473593183	14.5295267704539	14.5295267704539	12.7618814529232	7.86864693647638	7.86864693647638	5.48832219980281	5.48832219980281	4.1682703581212	4.1682703581212	2.92127093264511	2.92127093264511	-3.42	1840694.85427497	16.0703648948767	6.47185278254005	2.46459100506907	149.152618502933	23.6843147690002	11.4434398281324	11.4990236665678	18.2919659726676	0	0	5.09868180830104	0	0	5.09868180830104	5.21338509565487	30.331835342308	5.563451491697	32.5867721103781	23.6843147690002	0	0	15.4107487122569	0	0	28.1223349299324	30.331835342308	0	51.2623181395104	23.6843147690002	0	28.7475591664195	0	43.5330836421894	0	0	0	30.331835342308	0	22.5147589730909	0	87.72	0	0	0	6.79294230609983	39.9493548145295	11.3129633249809	0	21.3293926238326	30.331835342308	15.4107487122569	23.6843147690002	27.3021636371298	0	0	11.1372621409675	2.95198431069959	2.85418489635932	9.37382537582934	0	0.109196306828154	4.77138333218635	0.222222222222222	26	1	8	0	1	1	2	1	3	7	1	8	5	0	0	0	4	2.8932	93.0337	5.71444269099223
CHEMBL1253967	COc1ccc(-c2nnc(-c3c[nH]c4ccccc34)s2)cc1OC	5.36151608831217	0.67948540540081	5.36151608831217	0.67948540540081	0.600544310278167	337.404	322.284	337.08849772	120	0	0.160919751191035	-0.492869533933211	0.492869533933211	0.160919751191035	0.916666666666667	1.70833333333333	2.54166666666667	32.1335748329043	10.1673564983772	2.13789950567564	-2.07297399119348	2.36667330202895	-1.90152782067497	7.17569973764515	0.354902921214138	1.75131458533883	1006.3524497447	16.5182970901287	13.2379742159085	14.0544707968362	11.7963562955338	7.42294116744725	8.23943774837498	5.23006378518361	6.20758459254952	3.87514265350644	4.88075576396821	2.66644170696791	3.53654082637857	-2.86	717132.826910014	14.7146312761309	5.97502626618496	2.40821385970464	142.441503972891	14.4577044285473	10.0152473937055	11.4990236665678	0	0	0	0	0	0	10.1973636166021	29.5358870833196	24.2654682738464	28.2266714870881	14.2195950825551	9.4737259076001	22.2397108100158	0	15.1813421375493	0	0	14.2195950825551	48.6614130508444	0	32.6411740436673	9.4737259076001	0	11.4990236665678	11.3367858779347	29.4009372201043	0	0	0	48.6614130508444	0	32.0450753091806	0	60.03	0	0	0	0	11.4990236665678	32.0450753091806	0	25.5563809604898	36.5286789139211	27.3140762744725	9.4737259076001	10.6391438950272	1.55259802532124	3.27134936555481	11.5739922081219	3.11243949514557	1.37635335654005	13.9183091217498	1.97575874485597	0	3.24672245435007	0.111111111111111	24	1	5	0	0	0	2	2	4	5	1	6	4	0	0	0	4	4.3706	95.7417	4.92445303860747
CHEMBL1795425	COc1ccc(-c2nnc(C3CCNCC3)s2)cc1OC1CCCC1	6.20578705981168	0.309138603099642	6.20578705981168	0.309138603099642	0.874279693693881	359.495	334.295	359.16674804	134	0	0.161774737832706	-0.492868906040136	0.492868906040136	0.161774737832706	1.04	1.84	2.6	32.1335751362771	9.9928245252776	2.21564011170025	-2.19210360176212	2.37398936615744	-2.26054992167797	7.1430673423431	0.200659739308329	1.55730969510345	706.444809758312	17.0622671644987	14.662777657832	15.4792742387597	12.3308311381445	9.22446967663646	10.0409662575642	6.85968103511011	7.8687799576396	5.13543143733873	6.2702537359019	3.67268170505052	4.68126659361236	-1.66	1283503.43920042	16.7894182436441	7.70374950817646	3.79652947237544	152.316263720196	14.7905145116064	10.0152473937055	11.4990236665678	0	0	0	0	0	0	10.1973636166021	11.3367858779347	69.813543754766	11.4813575378584	13.2137639290258	9.4737259076001	11.3367858779347	0	15.5141522206084	0	50.5468021714658	20.1993103531027	23.2067249022376	0	22.0700988551176	14.7905145116064	0	11.4990236665678	11.3367858779347	36.5006403574531	0	0	49.4504594805702	18.1991012053848	0	10.5710751885498	0	56.27	0	0	0	0	12.0218724339097	65.8505218554995	12.841643245852	18.4465834192123	12.1327341369232	21.58051928907	9.4737259076001	11.6880877408993	1.71102972516167	0	14.4288071965489	1.06155683106576	2.15668300389486	6.08546957671958	7.36869950858476	2.14185000992541	1.69114974053303	0.578947368421053	25	1	5	1	1	2	1	1	2	6	1	6	5	1	1	2	4	4.0021	99.6257	4.88941028970075
CHEMBL1761339	COc1ccc(-c2nnc(Nc3ccccc3)s2)cc1OC1CCCC1	6.1777545142381	0.281368667525704	6.1777545142381	0.281368667525704	0.642326215257634	367.474	346.306	367.135447912	134	0	0.209922971555254	-0.492868906040013	0.492868906040013	0.209922971555254	1	1.80769230769231	2.57692307692308	32.1335843598216	10.1726438907522	2.19128065018219	-2.15969062620387	2.36671144706794	-2.11116273495075	7.18061793869129	0.200659795186615	1.55052255495386	860.502670843519	17.7693739456852	14.6437516098443	15.4602481907721	12.8139943857389	8.82287478245033	9.63937136337806	6.29334764106586	7.27086844843177	4.45646845027191	5.34423043053592	3.12295638660978	3.88309890461358	-2.6	1993350.45852707	16.8462809917355	7.74234995773458	3.80174851444574	156.554478507807	14.7905145116064	5.00762369685276	11.4990236665678	5.13155847983933	0	0	0	0	0	10.1973636166021	29.5358870833196	56.0151218340121	11.2508377663806	13.2137639290258	9.4737259076001	22.1557306324576	0	10.1973636166021	0	31.7872528794523	12.4265861452839	48.5309365476929	0	22.0700988551176	14.7905145116064	10.8189447545229	11.4990236665678	11.3367858779347	23.4111275456279	0	0	25.683286491704	48.5309365476929	0	10.5710751885498	0	56.27	0	0	0	6.1039663877483	0	45.7306868554925	24.1784291237868	7.10979754127753	48.5309365476929	15.5141522206084	9.4737259076001	11.638485402202	1.51600799424708	0	13.4618834177253	1.97925490257832	1.53932211966258	15.8959881822153	4.96573708060582	0	1.6699875674303	0.3	26	1	5	1	0	1	2	1	3	6	1	6	6	1	0	1	4	5.2787	104.5057	4.01367622294923
CHEMBL2047848	COc1ccc(-c2nnnn2-c2cc(Br)c(OC)c(Br)c2)cc1O	9.97377287702144	0.015409284211593	9.97377287702144	0.015409284211593	0.646961298709407	456.094	443.998	453.927614444	124	0	0.18674104098999	-0.504238674897025	0.504238674897025	0.18674104098999	1.04166666666667	1.75	2.33333333333333	79.9197638027307	10.1553458188238	2.15733647274887	-2.10528624021697	2.36457983366704	-2.00848977059429	9.1089483717235	0.373388959234424	2.10016379441812	875.170831873315	17.2672202345721	12.6952448503941	15.8672379286235	11.5452438555083	6.73987094549257	8.32586748460727	4.74358790591413	6.45226170426318	3.33829756538018	4.51637465244229	2.23390370785557	3.71993252151705	-2.13	362612.084827888	16.7181740835755	6.77663802764811	2.96249065717631	154.015331738574	14.5802533024408	5.74951183328391	17.3234281645677	0	0	0	0	0	4.68180293514519	5.09868180830104	0	72.6184933295165	5.563451491697	28.8524203889035	14.5802533024408	31.8598877958987	0	20.207254934756	0	0	14.2195950825551	39.2772743739729	0	34.3237777642322	9.4737259076001	0	17.2485354998517	31.8598877958987	39.5333774121517	0	0	0	39.2772743739729	0	17.0752422643805	0	82.29	0	5.10652739484071	0	5.74951183328391	22.8868796562647	14.6328253063484	7.10979754127753	29.9907016818076	12.1327341369232	47.3853397955095	9.4737259076001	13.4382902835526	6.92309235634362	0	21.7934390397828	1.38076000461913	1.55716591419243	8.65893618249769	0	0	3.08164955234504	0.133333333333333	24	1	7	0	0	0	2	1	3	7	1	9	4	0	0	0	3	3.5771	94.7588	8.53760200210104
CHEMBL2047849	COc1ccc(-c2nnnn2-c2cc(I)c(OC)c(I)c2)cc1O	9.98637287702143	0.030964839767149	9.98637287702143	0.030964839767149	0.503133242188016	550.094	537.998	549.899886244	124	0	0.18674094148732	-0.504238674897025	0.504238674897025	0.18674094148732	1.04166666666667	1.75	2.33333333333333	126.913722688998	10.1554282651697	2.15679471601566	-2.10602164027577	2.32987519193665	-2.02229169894762	14.1137189684929	0.373388959938154	2.10016379441812	875.170831873315	17.2672202345721	12.6952448503941	17.0102414327467	11.5452438555083	6.73987094549257	8.89736923666889	4.74358790591413	7.0679692706891	3.33829756538018	4.94088574229338	2.23390370785557	4.40953842312823	-1.63	362612.084827888	17.2014069327521	7.08788170276992	3.13562426086617	164.803912769379	14.5802533024408	5.74951183328391	17.3234281645677	0	0	0	0	0	4.68180293514519	5.09868180830104	0	85.9403467877539	5.563451491697	27.0473458993694	14.5802533024408	45.1817412541361	0	20.207254934756	0	0	14.2195950825551	37.4721998844389	0	34.3237777642322	9.4737259076001	0	17.2485354998517	45.1817412541361	39.5333774121517	0	7.14036454213079	0	30.331835342308	0	17.0752422643805	0	82.29	0	5.10652739484071	0	5.74951183328391	17.1373678229808	18.5772626500983	7.10979754127753	29.9907016818076	12.1327341369232	60.7071932537469	9.4737259076001	13.9716035066931	4.41865016494916	0	21.8924676112114	1.48522429033342	1.76032146974799	8.90426673805325	0	0	3.14079955234504	0.133333333333333	24	1	7	0	0	0	2	1	3	7	1	9	4	0	0	0	3	3.2613	104.7928	9.30102999566398
CHEMBL2047847	COc1ccc(-c2nnnn2-c2cc(OC)c(OC)c(OC)c2)cc1O	10.0248885795008	-0.009775900973592	10.0248885795008	0.009775900973592	0.71460117296238	358.354	340.21	358.127719676	136	0	0.202919092909705	-0.504238674897025	0.504238674897025	0.202919092909705	0.846153846153846	1.5	2.03846153846154	16.5303872906038	10.1511106395493	2.1820235225084	-2.14212590229323	2.39643543462572	-2.02764683144126	5.64234515966932	0.323852735742732	2.12812454541112	900.261858118735	18.6814337969452	14.7558124853034	14.7558124853034	12.6212534604299	7.58665134387493	7.58665134387493	5.18446247526484	5.18446247526484	3.80061876880333	3.80061876880333	2.55963611230214	2.55963611230214	-3.49	1089753.60496475	17.3368301050654	7.17580100353691	2.94236874991072	149.237211215098	24.0539792100409	0	28.8224518311355	5.74951183328391	0	0	0	0	4.68180293514519	5.09868180830104	0	28.6258713966946	17.6961856286202	34.1265764397937	24.0539792100409	0	0	20.207254934756	0	0	28.4391901651101	30.331835342308	0	45.8228014308	18.9474518152002	0	28.7475591664195	0	53.7529724947068	0	0	0	30.331835342308	0	17.0752422643805	0	100.75	0	5.10652739484071	0	5.74951183328391	40.0732895975161	0	39.1873601687169	24.2654682738464	0	15.5254519996108	18.9474518152002	22.63532004485	0	0	21.8449799123302	1.21931442638784	2.19393627099345	8.36687599731251	0	0	6.07290668145931	0.235294117647059	26	1	9	0	0	0	2	1	3	9	1	9	6	0	0	0	3	2.0693	92.4628	8.04575749056068
CHEMBL1798017	COc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1OC1CCCC1	6.04419673038969	-1.74910945068773	6.04419673038969	0.077241354875283	0.709750067434641	377.655	362.535	376.01482538	124	0	0.278605706770542	-0.492868897731384	0.492868897731384	0.278605706770542	1.17391304347826	1.91304347826087	2.52173913043478	35.5825171496928	10.1565820123811	2.30670742690889	-2.15873252884959	2.38728831140344	-2.11189346107485	6.6594258813171	0.2006438474212	1.88707318854303	678.846892076446	16.4493829893763	12.3908936829239	14.6586805209792	10.9696763584782	7.23119472779432	8.365088146822	5.31085105175963	7.59208347555919	3.68618646341361	4.1711877647753	2.54953093139395	2.77981390350458	-1.17	231325.953275721	16.679544674836	6.75192717525731	3.84456288215379	148.359131644206	13.9968208445734	0	11.4990236665678	5.82440449799993	9.68325985755568	0	0	0	4.98397852094721	0	39.959482927823	43.8823876970889	5.563451491697	13.2137639290258	13.9968208445734	34.8028196706975	0	10.1406417780727	0	35.5797888149821	7.10979754127753	24.0898251274107	0	22.8868796562647	9.4737259076001	0	11.4990236665678	34.8028196706975	23.3544057070985	3.79253593552977	0	31.5740104137299	22.7221961423582	0	11.3878559896969	0	57.38	3.79253593552977	0	0	11.9946903097742	22.8868796562647	12.841643245852	12.841643245852	19.2425316782008	6.06636706846161	10.1406417780727	48.799640515271	14.6328146669531	17.2247634556067	4.11019841269841	3.84549933862434	0.697265684051399	1.55528548070463	5.40525793650794	4.67592588232875	0	1.60298914252468	0.466666666666667	23	0	5	1	0	1	1	1	2	5	0	8	4	1	0	1	3	4.8933	88.407	4.82390874094432
CHEMBL1798010	COc1ccc(-c2noc(C3CCCC3)n2)cc1OC1CCCC1	6.1549111079617	0.28561843114197	6.1549111079617	0.28561843114197	0.79429500896095	328.412	304.22	328.178692628	128	0	0.22957225142974	-0.492868897731385	0.492868897731385	0.22957225142974	1	1.75	2.5	16.5216613685517	10.1000718350389	2.23887706280873	-2.15872492970134	2.36517356997869	-2.11176130562097	5.60368286287312	0.200643627308383	1.57747480651704	685.670389174634	16.3551603833121	14.162777657832	14.162777657832	11.8308311381445	9.01941973380302	9.01941973380302	6.82755756173223	6.82755756173223	5.16380748496703	5.16380748496703	3.78469675986095	3.78469675986095	-2.04	784355.289438728	15.4855177514793	6.83234053694579	3.1194559269227	141.903270267618	13.9968208445734	0	11.4990236665678	11.7151284200258	0	0	0	0	4.98397852094721	0	17.9983065029775	56.7240309429409	11.4813575378584	13.2137639290258	13.9968208445734	0	0	10.1406417780727	0	63.3884454173178	7.10979754127753	24.0898251274107	0	22.8868796562647	9.4737259076001	0	11.4990236665678	0	23.3544057070985	0	0	63.1752029515954	22.7221961423582	0	11.3878559896969	0	57.38	0	0	0	6.1039663877483	11.7423105441613	48.6364855719948	25.683286491704	7.10979754127753	18.1991012053848	10.1406417780727	13.9968208445734	17.0983249472756	0	4.61677248677249	4.17695767195767	0.913698034769464	3.36610147158037	5.85642636684303	9.80201270655951	0	1.66970631424185	0.578947368421053	24	0	5	2	0	2	1	1	2	5	0	5	5	2	0	2	4	4.7242	90.379	3.71152719940022
CHEMBL1798009	COc1ccc(-c2noc(C3CCCCC3)n2)cc1OC1CCCC1	6.17144003358154	0.284461023734562	6.17144003358154	0.284461023734562	0.755087416661717	342.439	316.231	342.194342692	134	0	0.22957225140652	-0.492868897731385	0.492868897731385	0.22957225140652	0.96	1.72	2.48	16.5216634773452	9.89162195524997	2.22928718812306	-2.16861914658209	2.36073727394486	-2.11192230958401	5.60366542641499	0.200643438519919	1.55730969510345	700.716870615993	17.0622671644987	14.8698844390186	14.8698844390186	12.3308311381445	9.51941973380302	9.51941973380302	7.18111095232551	7.18111095232551	5.41380748496703	5.41380748496703	3.96147345515758	3.96147345515758	-2.04	1283503.43920042	16.4296071471815	7.46063041248402	3.64981281237985	148.268212382015	13.9968208445734	0	11.4990236665678	11.7151284200258	0	0	0	0	4.98397852094721	0	24.4191281259035	56.7240309429409	11.4813575378584	13.2137639290258	13.9968208445734	0	0	10.1406417780727	0	69.8092670402438	7.10979754127753	24.0898251274107	0	22.8868796562647	9.4737259076001	0	11.4990236665678	0	23.3544057070985	0	0	69.5960245745214	22.7221961423582	0	11.3878559896969	0	57.38	0	0	0	6.1039663877483	11.7423105441613	48.6364855719948	32.1041081146301	7.10979754127753	18.1991012053848	10.1406417780727	13.9968208445734	17.1842983173399	0	4.65843915343915	4.20756991685563	0.91630220143613	3.36879690925957	5.87377204585538	11.1181565616907	0	1.6726648941235	0.6	25	0	5	2	0	2	1	1	2	5	0	5	5	2	0	2	4	5.1143	94.996	4.09528445472132
CHEMBL1798011	COc1ccc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OC	12.1889125944774	-0.491327673744879	12.1889125944774	0.125074667212564	0.784298475206374	389.452	362.236	389.195070964	152	0	0.409778458860527	-0.492869525625477	0.492869525625477	0.409778458860527	1.14285714285714	1.82142857142857	2.42857142857143	16.5703854819702	9.96856717404559	2.29757604901259	-2.31753884726574	2.32868800745295	-2.40895501693996	5.67861343830294	0.019773256433881	1.64807131290177	819.488918382626	20.3111903089421	17.0207104403239	17.0207104403239	13.3021749124473	9.34390394842309	9.34390394842309	7.76764846402246	7.76764846402246	4.57936871671859	4.57936871671859	3.12908369573427	3.12908369573427	-2.77	2065367.5327317	19.9769322209888	8.07889137027095	4.54989923794305	164.308944535298	23.633593529224	5.60105081098369	11.4990236665678	11.7151284200258	0	6.09324007093842	0	4.79453718407182	4.98397852094721	0	5.15666325712545	51.8119560503087	24.5708703496835	14.2195950825551	23.5282209824453	6.09324007093842	0	15.0405515089231	0	45.131811702069	27.3091078943802	24.0898251274107	0	22.8868796562647	9.4737259076001	4.79453718407182	11.4990236665678	0	54.0439502852255	4.73686295380005	0	45.4214848131112	22.7221961423582	0	11.3878559896969	0	86.92	5.60105081098369	4.79453718407182	0	12.0111461170998	36.3036648984188	18.405094737549	0	19.1195048134055	38.9703128044567	10.1406417780727	18.7336837983735	21.516332487124	0	18.4739791647618	4.1074195222166	0.299265795736578	2.47289934289853	5.48927675157966	1.23804491410732	6.81016440370212	3.17595095120672	0.55	28	0	8	0	1	1	1	1	2	7	0	8	4	0	1	1	3	3.8683	102.62	3.96577273922945
CHEMBL1798016	COc1ccc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OC1CCCC1	12.2841715939105	-0.492047939588144	12.2841715939105	0.127216965617489	0.628997422185946	443.544	410.28	443.242021156	174	0	0.409778458860527	-0.492868897731385	0.492868897731385	0.409778458860527	1.09375	1.8125	2.46875	16.5705208239539	9.9685592891969	2.2999323456306	-2.31754297464911	2.35492571495349	-2.40895521090267	5.67868330170836	0.019771785612084	1.41108976998212	921.956168564075	22.7169677028779	19.4264878342597	19.4264878342597	15.3198130026523	11.4878544992825	11.4878544992825	9.5878409672926	9.5878409672926	5.95528796873763	5.95528796873763	4.24742755337979	4.24742755337979	-2.77	21274372.9173214	22.4248713717888	9.38361691980926	5.3402397761537	188.762881839355	23.633593529224	5.60105081098369	11.4990236665678	11.7151284200258	0	6.09324007093842	0	4.79453718407182	4.98397852094721	0	5.15666325712545	77.4952425420128	24.5708703496835	13.2137639290258	23.5282209824453	6.09324007093842	0	15.0405515089231	0	76.9190645815213	20.1993103531027	24.0898251274107	0	22.8868796562647	9.4737259076001	4.79453718407182	11.4990236665678	0	53.0381191316962	4.73686295380005	0	71.1047713048152	22.7221961423582	0	11.3878559896969	0	86.92	5.60105081098369	4.79453718407182	0	18.1151125048481	36.3036648984188	31.246737983401	12.841643245852	12.009707272128	38.9703128044567	10.1406417780727	18.7336837983735	22.7334575501122	0	18.6824044736181	4.20493700143051	0.341274176907674	2.69593644058119	5.72812548551768	6.036447675829	6.84863606954531	1.64544779312507	0.625	32	0	8	1	1	2	1	1	2	7	0	8	5	1	1	2	4	5.18110000000001	118.952	3.96818772866963
CHEMBL1795423	COc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)cc1OC1CCCC1	11.6789632605772	-3.14986373707184	11.6789632605772	0.071025544604639	0.706676640565055	421.519	394.303	421.167141964	158	0	0.229672905786514	-0.492868897731385	0.492868897731385	0.229672905786514	1.10344827586207	1.82758620689655	2.48275862068966	32.2332571609925	9.98081880202795	2.29029073352047	-2.27635546186061	2.35448956123941	-2.36686292410087	7.87892366996376	0.200641921012725	1.48884275379607	944.776318355851	20.4325106525018	16.8347361247236	17.6512327056513	13.936002853667	10.0760310754689	11.9243426947335	7.78249016295514	9.76492814127416	5.73157743652727	7.03476060904748	4.04632820053206	4.92043747988003	-2.13	5752135.98268702	20.1553376796606	8.31405188485843	4.55758534769482	170.788821944633	13.9968208445734	0	11.4990236665678	21.7384195734334	0	0	0	12.7230129756252	4.98397852094721	0	5.15666325712545	56.7240309429409	24.5708703496835	19.4695331125372	22.4146178289024	10.0232911534076	0	14.4458577693689	0	50.5468021714658	26.4550795366141	24.0898251274107	0	22.8868796562647	9.4737259076001	0	11.4990236665678	0	55.4227006780602	10.0232911534076	0	50.3335597057434	22.7221961423582	0	11.3878559896969	0	94.76	10.0232911534076	8.41779698432894	0	12.0218724339097	49.1453081442708	18.405094737549	23.4026284206597	7.10979754127753	18.1991012053848	10.1406417780727	13.9968208445734	41.9570506957386	0	4.57769227135299	4.14349816546989	0.80774896069539	2.52373278198989	5.65231250091099	7.32305964067727	0.950646306221703	-1.51907465639009	0.6	29	0	8	1	1	2	1	1	2	7	0	9	6	1	1	2	4	3.2056	107.5618	3.79860287567955
CHEMBL1795417	COc1ccc(-c2noc(C3CCNCC3)n2)cc1OC	5.42765802154195	0.354299912866381	5.42765802154195	0.354299912866381	0.930415162974634	289.335	270.183	289.142641468	112	0	0.229671283368979	-0.492869525625477	0.492869525625477	0.229671283368979	1.14285714285714	1.9047619047619	2.61904761904762	16.5082226930751	9.98171506550218	2.21618183610688	-2.18085825746658	2.31963478548165	-2.26257661027482	5.60234688107521	0.320292332650526	1.85048591950628	605.96135269476	14.6564897705629	12.2570002638962	12.2570002638962	10.3131930479395	7.08257596413019	7.08257596413019	5.05025827727554	5.05025827727554	3.77186846767221	3.77186846767221	2.56246434555514	2.56246434555514	-2.08	123927.593808638	13.8826949976054	6.1339770320759	2.84998823297898	122.999195147169	19.3136094485798	0	11.4990236665678	11.7151284200258	0	0	0	0	4.98397852094721	0	5.15666325712545	44.130257263062	11.4813575378584	14.2195950825551	13.9968208445734	0	0	15.457430382079	0	18.7595492920134	27.3091078943802	24.0898251274107	0	22.8868796562647	14.7905145116064	0	11.4990236665678	0	37.4497496724529	0	0	24.6502732140393	22.7221961423582	0	11.3878559896969	0	69.41	0	0	0	0	23.2413342107291	37.3853314714001	0	14.2195950825551	18.1991012053848	15.457430382079	13.9968208445734	15.9609907076416	0	4.53314389644747	7.42006134389053	0.857948554421769	3.00458718550169	5.60023195389267	2.07056941642079	1.99749739284552	3.22163621560464	0.466666666666667	21	1	6	0	1	1	1	1	2	6	1	6	4	0	1	1	3	2.2208	77.6827000000001	3.50113831100712
CHEMBL605740	COc1ccc(-c2noc(N)c2-c2cc(OC)c(OC)c(OC)c2)cc1	6.05368378369866	0.199158346980768	6.05368378369866	0.199158346980768	0.721223713833055	356.378	336.218	356.13722174	136	0	0.230141350723563	-0.496767802781628	0.496767802781628	0.230141350723563	0.807692307692308	1.42307692307692	1.92307692307692	16.5305311196588	9.99706900779626	2.21494186932328	-2.13918146872888	2.44547816986149	-1.96428499833735	5.8817416101445	0.32442402088238	2.16704241290493	877.788103664562	18.6814337969452	15.0299069321467	15.0299069321467	12.6212534604299	7.82453774962013	7.82453774962013	5.41294835092471	5.41294835092471	4.03534012149833	4.03534012149833	2.75313269365427	2.75313269365427	-3.35	1051703.93574066	17.4723033215524	7.26405199766311	2.98885271050493	150.764765155044	29.2042142293357	11.4434398281324	11.4990236665678	11.6336940351449	0	0	0	0	0	0	5.15666325712545	41.9616539024667	5.563451491697	34.0026416568071	23.4705467521735	5.88418220186101	0	5.15666325712545	0	0	34.1728576422723	36.3982024107697	0	45.3823298030751	24.6811192923624	5.88418220186101	22.9980473331356	0	33.5958534222356	0	0	0	40.921297347743	0	22.3842824699395	0	88.97	0	0	0	5.88418220186101	28.5059149863972	16.8764148166779	0	40.5719243020334	24.2654682738464	5.15666325712545	29.2042142293357	26.6506456062168	0	0	4.11772904069035	8.89434647161334	2.48210983195696	11.0715401654489	0	0	6.28362888407365	0.210526315789474	26	2	7	0	0	0	2	1	3	7	1	7	6	0	0	0	3	3.6252	97.9954	4.82361930775673
CHEMBL1910868	COc1ccc(-c2oc3c(OC)c(OC)ccc3c(=O)c2OC)cc1O	12.8608969513731	-0.361101006760729	12.8608969513731	0.022487717309146	0.749188475238997	358.346	340.202	358.105252916	136	0	0.234893653605409	-0.504238656635922	0.504238656635922	0.234893653605409	0.846153846153846	1.5	2.07692307692308	16.5166651860014	10.0852669843021	2.21635062070983	-2.13364325433578	2.40156868986919	-2.08145772189823	5.88432439051001	0.351128260427955	2.37366867012186	1020.55186404539	18.8445705037617	14.7834546842313	14.7834546842313	12.5487738153585	7.6841864504645	7.6841864504645	5.35794250079195	5.35794250079195	4.00643051058119	4.00643051058119	2.7592429141282	2.7592429141282	-3.35	786682.443508494	17.4723033215524	6.8730587263093	2.6697145772524	148.844683909159	28.4711301470942	0	28.5918030603684	16.9278140584683	0	0	4.79453718407182	0	0	0	0	30.331835342308	5.563451491697	33.8254143795749	28.4711301470942	10.969244356107	0	0	0	0	28.4391901651101	40.5551629182804	0	40.071258076991	24.3762422071007	0	28.7475591664195	0	33.5457175599508	0	0	0	39.5435234634332	0	22.2929432666785	0	87.36	0	9.90106457891253	0	28.271081618985	28.1982112060135	0	34.5055572335717	24.2654682738464	0	0	23.3646027522535	26.9010175318342	0	12.8608969513731	10.3440536940212	0.312029373477787	1.11748468394347	7.85096091580444	0	0	5.78022351621242	0.210526315789474	26	1	7	0	0	0	2	1	3	7	1	7	5	0	0	0	3	3.2	95.7928	4.68193666503724
CHEMBL1812756	COc1ccc(-n2c(C)nc3ccc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cc3c2=O)cc1	13.4119554118612	-0.149152667427919	13.4119554118612	0.008749974226235	0.205878825020317	596.684	560.396	596.263484872	228	0	0.26559807461629	-0.496765883092314	0.496765883092314	0.26559807461629	0.863636363636364	1.63636363636364	2.40909090909091	16.5145509868293	10.1113791551879	2.3214431842942	-2.20120131040765	2.37786042569933	-2.34785986654111	6.0312377750995	0.077416562514492	1.03018028314999	1764.87387338248	30.6308167863215	25.2460513353613	25.2460513353613	21.4610600934803	14.9721480902049	14.9721480902049	10.9406540758127	10.9406540758127	8.11113575134279	8.11113575134279	5.77417156980416	5.77417156980416	-4.86	12310364393.7652	29.2225116935466	12.7881162727814	5.83982922770501	255.406432080521	23.8473615460507	17.3234281645677	11.4990236665678	0	11.4664466244035	0	19.1485787485707	4.98397852094721	0	0	0	87.5587818620136	18.8257240539095	61.316348813874	23.741988999272	28.7120915156514	0	14.450987899589	4.99240473263567	45.0696861434686	33.9781154174935	76.3389636849753	0	28.6854336078192	24.5067187102522	5.68738627468356	22.9980473331356	0	66.5927244551173	0	6.92373719969062	48.2865012883988	64.384245532862	0	16.5903112067646	0	104.48	0	9.58907436814364	0	17.5082874535515	58.4404666253391	50.0857626285101	0	36.9857959357312	54.4364499208461	9.97638325358288	18.9474518152002	24.4079503602054	0	37.5914493205353	0.498562639024103	2.36755182172978	3.05014389646926	16.3339414712011	6.32774867501374	3.57178428680142	3.18420086235318	0.352941176470588	44	0	10	0	2	2	3	1	4	9	0	10	11	0	1	1	6	5.65992000000001	168.6745	6.76955107862173
CHEMBL3927602	COc1ccc(-n2c(SCC(=O)C3CC3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1	12.2825527310746	0.203184057823238	12.2825527310746	0.203184057823238	0.423662741764509	455.536	430.336	455.1514919	168	0	0.202803142721214	-0.496765883121212	0.496765883121212	0.202803142721214	0.96875	1.625	2.15625	32.1665560867234	10.1344258370248	2.29666685228602	-2.15066582863723	2.41668490173292	-2.05744020951795	7.99371443520385	-0.117237291883894	1.79494634491235	1084.31480437306	22.6645614600706	18.4539027571701	19.2703993380978	15.5875799556187	10.1492400061327	11.1348385657862	7.2828932041611	8.22539184502084	5.26312567111177	6.21440376894859	3.38346461566008	4.31006215104441	-3.2	32093176.4969969	22.0103951584194	9.51882687210389	4.38261023378308	190.389933889009	18.9474518152002	11.5327567796488	22.4798646463884	5.74951183328391	0	0	9.36163683186318	0	0	10.1973636166021	11.7618849493911	49.2398456566217	17.168743812542	34.1920437718569	23.741988999272	17.5451298957561	0	14.7644632643934	5.91790604616139	17.9980797276727	34.1920437718569	36.3982024107697	0	40.0732895975161	18.9474518152002	0	22.9980473331356	11.7618849493911	54.7397519826153	4.79453718407182	5.91790604616139	12.841643245852	41.5546388925904	0	17.0752422643805	0	84.7	0	4.79453718407182	0	11.7011509925263	33.9822300864191	29.8419928455165	11.7618849493911	28.4391901651101	40.965302058561	10.1973636166021	18.9474518152002	23.6677735186973	1.39270279562442	12.2825527310746	9.47642001553708	1.58713902536323	3.70305428378068	11.2574145460653	1.97470469616275	0	6.32490505436122	0.347826086956522	32	0	8	1	0	1	2	1	3	9	0	9	10	1	0	1	4	4.0399	121.458	4.4294570601181
CHEMBL3937687	COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1	12.63051663886	-0.188945078490532	12.63051663886	0.117231357240377	0.268744930697712	541.029	515.829	540.12341858	192	0	0.234351834885051	-0.496765883121212	0.496765883121212	0.234351834885051	0.891891891891892	1.54054054054054	2.10810810810811	35.4956925932752	10.1344281795571	2.21270368467059	-2.15124182254586	2.41446023459304	-2.1410830119617	7.99381146389862	-0.113363621432188	1.69668289268903	1351.9850281537	26.3632320728199	20.6497044753751	22.2221300023213	17.9645900533304	11.0544177321607	12.4179807648234	7.59737602722652	8.97631044855824	5.34724767269257	6.52817298649961	3.58501657773871	4.46290424436134	-3.89	257373457.111055	26.1809146588231	11.8967563146475	5.92245653848637	223.211161315902	24.2642404192065	5.74951183328391	22.4798646463884	11.6566915626354	0	0	9.36163683186318	0	0	10.1973636166021	23.3628248396236	60.6636706846161	21.9608573548054	34.1920437718569	23.741988999272	34.9573908436587	0	14.7644632643934	0	5.15643648182071	39.5088323758632	65.6863039983574	0	40.0732895975161	24.2642404192065	5.68738627468356	22.9980473331356	23.3628248396236	54.8636867656019	4.79453718407182	0	0	65.8201071664368	5.02263331374133	17.0752422643805	0	96.73	0	4.79453718407182	0	11.6600333360983	50.2523593930781	5.68738627468356	11.7618849493911	64.8373925758798	28.8325679216378	15.5141522206084	30.5483917054327	23.6628020639098	7.18477277200834	12.63051663886	12.8160466535091	2.13442421636759	2.60960054000746	17.9845251981469	0	0	6.25508969496859	0.192307692307692	37	1	9	0	0	0	3	1	4	9	1	11	10	0	0	0	4	5.3529	143.8087	5.20134935455473
CHEMBL3893942	COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1	13.2426015706032	-0.394961553038979	13.2426015706032	0.092435675078623	0.216125587966047	509.559	485.367	509.142070088	186	0	0.202803142721214	-0.496765883121212	0.496765883121212	0.202803142721214	0.861111111111111	1.5	2.05555555555556	32.1665563778466	10.1343986880186	2.21446824578627	-2.15086796711265	2.41458993345861	-2.05132779880197	7.99397504663067	0.101759386583245	1.76016998628175	1332.25985050004	25.6561252916334	20.1497044753751	20.9662010563028	17.481426805736	10.8044177321607	11.7900162918142	7.47237602722652	8.41487466808626	5.38546599686855	6.31441499533611	3.57383706014124	4.4202344521121	-4.05	164700511.478257	25.0551962644366	11.127134091048	5.13001370324254	211.523568308339	18.9474518152002	11.5667326743298	28.2631095927534	5.74951183328391	0	0	9.36163683186318	4.39041504767482	0	10.1973636166021	11.7618849493911	60.6636706846161	16.8142892580776	34.1920437718569	28.1324040469468	17.5451298957561	0	14.7644632643934	0	5.15643648182071	34.1920437718569	72.044343017359	0	40.0732895975161	18.9474518152002	4.39041504767482	22.9980473331356	11.7618849493911	54.7397519826153	0	5.8172208410459	10.3579886757688	65.8201071664368	0	17.0752422643805	0	84.7	5.8172208410459	9.18495223174664	0	11.5360985531117	45.1057912963502	5.68738627468356	57.3567458470702	19.2425316782008	28.8325679216378	10.1973636166021	18.9474518152002	36.8146849303488	1.22965739690938	12.7107556789204	9.28583230088281	1.85655133452704	2.14563889689717	16.4157386428553	0	0	6.20780748532578	0.192307692307692	36	0	8	0	0	0	3	1	4	9	0	10	10	0	0	0	4	5.0828	134.4575	4.23470407030194
CHEMBL3952610	COc1ccc(-n2c(SCc3ccc(C)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1	5.55431624381342	0.526141012917258	5.55431624381342	0.526141012917258	0.292019258724719	477.586	450.37	477.172227344	176	0	0.202803142721214	-0.496765883121212	0.496765883121212	0.202803142721214	0.764705882352941	1.41176470588235	1.97058823529412	32.1665560289285	10.1344186325366	2.20693229019058	-2.15148474826985	2.41571641726138	-2.01405146351546	7.97944305363619	0.324371901368969	1.79931001712652	1229.28342973315	24.0787750224437	19.863491711902	20.6799882928297	16.5707432032131	10.6613113504242	11.6469099100777	7.52790522683919	8.47040386769893	5.37544380875039	6.37553744305611	3.55681280338687	4.46456593634002	-3.65	67591307.8589637	23.5062434674717	10.5214177712311	4.81710230792951	203.196510805369	18.9474518152002	5.74951183328391	22.4798646463884	5.74951183328391	0	0	4.56709964779136	0	0	10.1973636166021	41.5908047149345	48.8853911021573	17.0036913731273	28.4391901651101	18.9474518152002	11.7618849493911	0	14.7644632643934	0	17.8330272882581	28.4391901651101	71.7905736680101	0	40.0732895975161	18.9474518152002	0	22.9980473331356	11.7618849493911	43.2036534295036	5.75285360674679	6.92373719969062	11.126902983394	65.8201071664368	0	17.0752422643805	0	67.63	0	0	0	0	23.0729399978516	27.909639688232	11.126902983394	40.2010751145013	40.965302058561	41.3865690901391	18.9474518152002	23.9552481456955	1.62476439804317	0	9.8491797367095	4.16205083302181	3.83625161210468	20.0637183667344	0	2.08423304771935	6.42455385997157	0.230769230769231	34	0	7	0	0	0	3	1	4	8	0	8	9	0	0	0	4	5.56942	133.743	4.24795155218056
CHEMBL3976829	COc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1	13.2930691947027	-0.264040535292685	13.2930691947027	0.264040535292685	0.296598633784104	481.549	457.357	481.147155468	176	0	0.202803142721214	-0.496765883121212	0.496765883121212	0.202803142721214	0.794117647058823	1.44117647058824	2	32.1665560649539	10.1344246976996	2.20715493676361	-2.15137135702186	2.41570301243484	-2.01409673671689	7.97944247940716	0.324371874835954	1.79931001712652	1235.39845766045	24.0787750224437	19.2414561849112	20.0579527658389	16.5707432032131	10.3502935869288	11.3358921465823	7.16877284788556	8.1112714887453	5.1680986330868	6.16819226739252	3.45314021555508	4.36089334850823	-3.72	67591307.8589637	23.4385845044379	10.4755044792016	4.79074591107603	200.997104093899	18.9474518152002	11.5667326743298	22.4798646463884	5.74951183328391	0	0	4.56709964779136	4.39041504767482	0	10.1973636166021	23.8946190863143	54.0943880393899	17.0036913731273	28.4391901651101	23.337866862875	11.7618849493911	0	14.7644632643934	0	10.9092900885675	28.4391901651101	72.044343017359	0	40.0732895975161	18.9474518152002	4.39041504767482	22.9980473331356	11.7618849493911	43.2036534295036	5.75285360674679	5.8172208410459	5.563451491697	65.8201071664368	0	17.0752422643805	0	67.63	0	4.39041504767482	0	5.8172208410459	33.9822300864191	22.5638010913615	23.8946190863143	40.5719243020334	40.965302058561	10.1973636166021	18.9474518152002	37.0557398649636	1.50231541845133	0	9.62135566263542	2.57650459145499	3.20842328950773	17.7145448130154	0	0	6.32111635997157	0.2	34	0	7	0	0	0	3	1	4	8	0	9	9	0	0	0	4	5.40010000000001	128.964	4.45630436769076
CHEMBL3913304	COc1ccc(-n2c(SCc3ccccc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1	5.54469079600115	0.525869306601596	5.54469079600115	0.525869306601596	0.313667882748565	463.559	438.359	463.15657728	170	0	0.202803142721214	-0.496765883121212	0.496765883121212	0.202803142721214	0.757575757575758	1.42424242424242	2	32.1665559612874	10.1344250586876	2.20653760141289	-2.15130625876482	2.41552100920678	-2.01386509132333	7.97944163229014	0.324371908799496	1.81527200432693	1185.31157214843	23.2085315344407	18.9408419810916	19.7573385620193	16.1768963530957	10.2506277479012	11.2362263075547	7.02790522683919	7.97040386769893	5.09766603097261	6.09775966527834	3.44674437685715	4.3544975098103	-3.65	47592591.5852635	22.5406098531087	10.3112933340951	4.75354051542863	196.831568690972	18.9474518152002	5.74951183328391	22.4798646463884	5.74951183328391	0	0	4.56709964779136	0	0	10.1973636166021	42.0937202916992	41.9616539024667	17.0036913731273	28.4391901651101	18.9474518152002	11.7618849493911	0	14.7644632643934	0	10.9092900885675	28.4391901651101	72.2934892447747	0	40.0732895975161	18.9474518152002	0	22.9980473331356	11.7618849493911	43.2036534295036	5.75285360674679	0	5.563451491697	71.8864742348984	0	17.0752422643805	0	67.63	0	0	0	0	23.0729399978516	27.909639688232	5.563451491697	40.2010751145013	59.1644032639458	22.3300977535253	18.9474518152002	23.9127961219866	1.61890649932813	0	9.81591611027127	2.91723096291368	3.83472628365933	21.8157870175005	0	0	6.41797033767376	0.2	33	0	7	0	0	0	3	1	4	8	0	8	9	0	0	0	4	5.261	129.006	4.4672456210075
CHEMBL4161307	COc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c2C(=O)c2ccccc2C3=O)cc1	13.4506889854707	-0.170155939433387	13.4506889854707	0.155174372218023	0.387555654574578	413.86	397.732	413.081871052	146	0	0.210765492598638	-0.496765883274746	0.496765883274746	0.210765492598638	0.766666666666667	1.4	2.03333333333333	35.495691866555	9.8496154584658	2.35358720738474	-2.17540387676565	2.37586177521985	-2.22242251774814	6.31011344800009	0.097536156126979	1.79353288250573	1301.48560279539	20.8276981668872	16.0554764393659	16.8114053853844	14.579718698119	9.42377526178767	9.80173973479689	7.04513405849251	7.4815698389645	5.36951687571486	5.62149319105435	3.89511869093814	4.02110684860789	-3.63	12539278.4688348	18.4018497503461	7.00740685708232	2.76585599666547	177.850668491435	9.3039626015914	11.4434398281324	5.78324494636494	5.78324494636494	0	0	9.58907436814364	0	0	0	47.9991423010022	41.9616539024667	33.5972176351289	12.6732490329745	14.3259373219437	23.1674297829624	0	4.56709964779136	0	0	7.10979754127753	106.400164176833	0	22.5638010913615	4.73686295380005	0	5.74951183328391	11.6009398902325	23.2433870817988	0	0	31.9733568380831	78.9932483931524	5.02263331374133	16.8142892580776	0	48.3	0	9.58907436814364	0	11.5664898927299	38.7198791086617	11.2508377663806	0	48.0750995998385	42.5950459823827	0	16.3378028440326	7.03186933959422	6.05284163752101	26.8987668144835	0.606438178383039	3.92633779965069	0.38804655465475	21.5940227048885	1.84463718820862	0	1.60148422706011	0.04	30	0	4	1	0	1	3	1	4	4	0	5	3	0	0	0	5	5.58170000000001	116.074	5.06248210798265
CHEMBL4292086	COc1ccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)cc1	11.0705557411376	-0.014592838585616	11.0705557411376	0.014592838585616	0.55807082603597	379.416	358.248	379.153206152	144	0	0.161296316945279	-0.49676586631211	0.49676586631211	0.161296316945279	1.07142857142857	1.85714285714286	2.53571428571429	16.5144703807663	10.149745731552	2.08217190996735	-2.09835967921885	2.28893783938769	-1.98198509596527	5.9109868688495	-0.112126252773351	1.68155163494659	977.570704912272	19.9325106525018	15.9552434214381	15.9552434214381	13.5840499957686	8.63939398616693	8.63939398616693	5.9954298952112	5.9954298952112	3.95152830656804	3.95152830656804	2.49804519345206	2.49804519345206	-3.61	2875714.01791638	19.1599099452768	8.85470909442537	4.76021882712623	162.708076095094	14.2105888614001	18.0503217926453	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	17.3557722709504	54.9614112089912	0	26.1038249288517	19.005126045472	11.8592650531988	0	14.9938698391011	0	13.5306191642035	14.2195950825551	65.9948126442237	0	22.9359217745353	14.2105888614001	0	17.2485354998517	0	34.9967098680211	11.4014191485847	0	18.1811166862361	54.7374331576782	0	11.7634063815174	0	75.47	0	4.79453718407182	0	12.3901269108779	17.1929516614163	17.0003495996645	12.9997573065245	37.2406287646088	36.3982024107697	10.3120669039559	14.2105888614001	18.037734775137	0	11.0705557411376	8.26464330489146	2.40464393883	1.92599277838439	12.9764552180431	5.04177661934009	1.74946889712813	3.1953953937749	0.190476190476191	28	0	7	0	0	0	2	1	3	7	0	7	8	0	0	0	3	3.4657	104.952	5.69615622511135
CHEMBL4173534	COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)n2)cc1	14.7497794890857	-0.7693564623074	14.7497794890857	0.03111432819225	0.382025697413711	471.448	453.304	471.134282276	174	0	0.279705748546951	-0.496765866376707	0.496765866376707	0.279705748546951	1.05714285714286	1.88571428571429	2.65714285714286	19.1422632712746	10.2293817842602	2.15753791336274	-2.1065352996175	2.30665119821235	-2.25075119717296	6.0226156221964	0.101473462362763	1.35433211832528	1594.10489689116	24.3632320728199	18.3581519208297	18.3581519208297	17.0123716884965	10.4691710410102	10.4691710410102	7.42161846075973	7.42161846075973	5.19012023554828	5.19012023554828	3.43830584753357	3.43830584753357	-4.99	138700425.766179	21.8347482601283	9.10039487843284	4.4439876399198	197.326296162707	19.7744930325536	17.1462008873355	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	0	48.5309365476929	36.410651126446	18.1834080304259	18.6586781393467	22.6279674392676	0	19.7484417853406	0	0	12.4265861452839	100.988677811322	0	22.9359217745353	20.219304903507	10.0778013223584	17.2485354998517	0	32.7654190559697	0	5.8172208410459	10.4884651789203	84.0487385835272	0	16.7207877099161	0	111.13	17.1531909622979	13.9794894158185	0	17.1308261028159	28.2198113764839	6.06636706846161	29.0777477121431	55.9016870952734	0	20.3834274542018	9.4737259076001	26.9771192896972	0	32.1632468220517	7.34729256935353	0.473601570733492	-0.408684167880062	15.5211361537917	4.70761826073171	0	1.55200283485403	0.04	35	2	9	0	0	0	2	3	5	7	2	10	6	0	0	0	5	4.3011	126.9069	4.3332948638801
CHEMBL516878	COc1ccc(-n2nc(-c3nc4ccccc4[nH]3)c3nc4ccccc4n3c2=O)cc1	13.4757079081633	-0.311363011253884	13.4757079081633	0.311363011253884	0.483367373712389	408.421	392.293	408.133473752	150	0	0.355180244797125	-0.496765866158181	0.496765866158181	0.355180244797125	0.870967741935484	1.61290322580645	2.38709677419355	16.4653080027386	10.2772147447008	2.1979762964818	-2.08856466825256	2.24827946073862	-2.28025477488456	5.86513576293892	0.414426176912868	1.71669917180981	1609.79207024127	20.9490185104468	16.480767788703	16.480767788703	15.2246779882618	9.72863230185268	9.72863230185268	7.10310366102845	7.10310366102845	5.2757430438767	5.2757430438767	3.77049346098208	3.77049346098208	-4.46	33345890.7791227	17.4028079048497	6.52785449844992	2.61689657551972	174.933267834055	9.72084147474726	5.74951183328391	17.1655097136161	0	0	5.68974339820347	0	19.163188832228	9.78048474344623	0	24.2654682738464	48.5309365476929	0	34.8639866864261	4.73686295380005	27.7139800912328	0	29.1331149125496	0	0	7.10979754127753	83.2806854038146	0	22.9552306008158	10.4266063520035	0	5.74951183328391	0	36.2429124538272	0	0	0	77.5909420056112	0	44.9196988587647	0	90.1	0	4.79453718407182	0	5.68974339820347	39.6358092568161	11.0334014352325	4.68180293514519	35.7759604213858	48.5309365476929	15.0666388501955	9.72084147474726	8.1821384938907	0	26.1582930384811	4.67321097883598	4.37193335666325	1.2428084354852	22.4382926088636	0	0	1.59998975444683	0.043478260869565	31	1	8	0	0	0	3	3	6	7	1	8	3	0	0	0	6	3.5853	117.7297	4.60906489289662
CHEMBL3774984	COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2C(F)(F)F)cc1	14.7484214643943	-4.9651273127735	14.7484214643943	0.013762289156825	0.297058918528571	512.423	496.295	512.122001252	188	0	0.435430851850137	-0.496765866298314	0.496765866298314	0.435430851850137	1.05405405405405	1.83783783783784	2.54054054054054	19.4132691576285	10.2041829173306	2.41684291389412	-2.12132025673834	2.34166495174348	-2.20877084710153	6.03404395772587	-0.142690263138369	1.39654987105271	1594.6428127043	26.1561252916334	18.8763101065142	18.8763101065142	17.7405333063073	10.6253930453667	10.6253930453667	7.64467231153804	7.64467231153804	5.30068847789441	5.30068847789441	3.58794688245	3.58794688245	-4.94	283317466.820068	23.785647369624	9.25778284997419	4.655598838453	205.203936375257	19.7744930325536	17.1462008873355	22.9545886640267	0	5.90717972935151	6.17629851744348	4.79453718407182	14.0561965037672	13.1712451430245	5.09868180830104	5.21338509565487	48.5309365476929	24.1474404863713	18.1834080304259	31.8299232823712	22.6279674392676	0	24.9618268809955	0	6.17629851744348	12.4265861452839	84.1960675901235	0	22.9359217745353	14.7905145116064	23.2490464653828	17.2485354998517	0	37.9788041516245	6.17629851744348	5.8172208410459	16.1823931737687	66.9909907593806	0	16.7207877099161	0	106.95	29.2885550775378	22.3561973747711	0	17.124284382651	27.2142280369455	6.06636706846161	49.7048435236603	18.3295777085363	0	25.5968125498566	9.4737259076001	67.5671705006571	0	19.7472370050284	9.80275951295335	-1.9094544718311	-1.46678476333072	12.2589710724536	-1.8286792517479	0	1.41211372915053	0.083333333333333	37	2	9	0	0	0	2	3	5	7	2	13	6	0	0	0	5	5.3547	123.4339	5.73282827159699
CHEMBL3774679	COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c2C(F)(F)F)cc1	13.8912582389999	-4.8870023127735	13.8912582389999	0.07298039615271	0.335456793682428	494.433	477.297	494.131423064	182	0	0.43543085185003	-0.496765866298314	0.496765866298314	0.43543085185003	1	1.72222222222222	2.41666666666667	19.4132495246134	10.20805536243	2.41637085179078	-2.1179314091189	2.33614665098475	-2.20784089468722	6.03382889901197	-0.142689669658766	1.36322836680438	1525.79937751334	25.2858818036303	18.5756959026946	18.5756959026946	17.3298497037844	10.5197441421955	10.5197441421955	7.52384860385731	7.52384860385731	5.23101827468596	5.23101827468596	3.54139682118167	3.54139682118167	-4.87	196689909.669618	22.8992408231343	9.05733579238378	4.43045249837638	201.038400972331	19.7744930325536	22.8957127206194	11.3878559896969	0	5.90717972935151	6.17629851744348	4.79453718407182	9.66578145609239	13.1712451430245	5.09868180830104	5.21338509565487	60.6636706846161	18.0810734179097	18.1834080304259	27.4395082346964	22.6279674392676	0	24.9618268809955	0	6.17629851744348	12.4265861452839	84.4452138175392	0	22.9359217745353	14.7905145116064	18.858631417708	17.2485354998517	0	37.9788041516245	6.17629851744348	0	16.1823931737687	73.0573578278423	0	16.7207877099161	0	106.95	23.4713342364919	17.9657823270963	0	11.3747725493671	27.5775156557646	5.3862242144648	43.5079999520472	30.592788348611	6.06636706846161	25.5968125498566	9.4737259076001	53.1404688580398	0	19.9088429668576	10.2923611128526	-1.15929957345199	0.434551696188859	15.4130791431385	-1.55041725250376	0	1.43707971554509	0.083333333333333	36	2	9	0	0	0	2	3	5	7	2	12	6	0	0	0	5	5.2156	123.4759	5.31425826139774
CHEMBL1830546	COc1ccc(/C(=C2/O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cc(OC)c(OC)c(OC)c2)cc1O	10.7161294173699	-0.861073759176663	10.7161294173699	0.023301290168399	0.543989619322021	544.597	508.309	544.230847352	212	0	0.202799072366087	-0.50423996061954	0.50423996061954	0.202799072366087	0.769230769230769	1.43589743589744	1.97435897435897	16.7849571561082	9.92856903740282	2.58235050394313	-2.26506539415666	2.49203807404981	-2.40267829258247	5.84797420513544	-0.186663782393711	1.72551732606146	1241.7048491019	28.1121552172633	23.5247074135679	23.5247074135679	18.5017935179918	12.7648592780202	12.7648592780202	10.51024592299	10.51024592299	7.03848335441844	7.03848335441844	5.40095708675185	5.40095708675185	-3.18	495671478.511328	27.3892792352124	10.0920666304408	4.97583942947996	227.801557595289	47.7382939790411	24.0710640349011	40.6762360260251	5.74951183328391	0	0	0	0	0	0	6.06636706846161	63.0873200560029	5.57310453006927	35.0460721296231	47.7382939790411	5.57310453006927	0	0	0	63.6850366548969	35.0460721296231	47.2179031973582	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	76.1426873805982	23.6843147690002	0	38.8218517821565	36.0910002139642	0	5.57310453006927	0	103.3	29.8861214683861	5.10652739484071	0	11.8534782210322	52.064101682768	0	7.10979754127753	33.4621267607558	45.8940500041473	0	42.6317665842004	53.5760721608549	0	0	10.7161294173699	2.0130314888301	0.628502074498492	8.81509278943059	-1.90053007571767	7.82392582254894	6.16110965551809	0.517241379310345	39	1	10	0	3	3	2	0	2	10	1	10	7	0	3	3	5	4.2564	140.3808	5.29078971251594
CHEMBL3409060	COc1ccc(/C(C#N)=C/c2c[nH]c3ccccc23)cc1OC	9.53989142416226	0.565468631897203	9.53989142416226	0.565468631897203	0.733032114958881	304.349	288.221	304.121177752	114	0	0.160855263317235	-0.492869552349388	0.492869552349388	0.160855263317235	1.08695652173913	1.8695652173913	2.60869565217391	16.5077622443691	10.0277019415224	2.09006484486457	-2.08584349820015	2.31216569032449	-1.91673389534709	5.97466170477633	0.354635691788423	2.07719079088516	916.509467169239	16.2338400397525	12.9598625991343	12.9598625991343	11.2618814529232	7.16843634842303	7.16843634842303	5.02917935118455	5.02917935118455	3.73607845466345	3.73607845466345	2.55279917787839	2.55279917787839	-3.19	288706.363064994	14.7350201975672	6.28540458259894	2.76934916609098	134.134099958592	14.4577044285473	0	11.4990236665678	0	0	0	0	0	5.26189155473849	0	18.1991012053848	35.9049398723773	22.6632199953911	25.8619209254166	9.4737259076001	22.5520495689842	5.26189155473849	4.98397852094721	0	0	14.2195950825551	59.7883160342384	0	17.5682449793601	9.4737259076001	0	11.4990236665678	0	19.2035736035023	0	11.3311128675308	11.126902983394	48.6614130508444	0	22.5520495689842	0	58.04	0	5.26189155473849	0	0	17.0721281966371	22.029827915475	0	20.2859621510167	48.6710660892166	11.0531998337395	9.4737259076001	10.5449496988368	0	3.21119309896186	10.6238976022508	3.3763179671292	1.24139880193226	15.7200852409375	3.7806001984127	0	3.16822405820557	0.105263157894737	23	1	4	0	0	0	2	1	3	3	1	4	4	0	0	0	3	4.24928	91.3287	5.10513034325475
CHEMBL3409051	COc1ccc(/C(C#N)=C/c2cc3ccccc3[nH]2)cc1OC	9.50150014172336	0.553249244142101	9.50150014172336	0.553249244142101	0.733032114958881	304.349	288.221	304.121177752	114	0	0.160855270858316	-0.492869552349274	0.492869552349274	0.160855270858316	1.04347826086957	1.82608695652174	2.52173913043478	16.5077624472593	10.0511779164351	2.0843060136907	-2.08466792977434	2.30654105533816	-1.91743766642401	5.92134214193533	0.354635610539724	2.03297311947571	883.509467169239	16.2338400397525	12.9598625991343	12.9598625991343	11.2450447005176	7.16843634842303	7.16843634842303	5.05150845055382	5.05150845055382	3.66563683286172	3.66563683286172	2.51299326949249	2.51299326949249	-3.19	278703.927268246	14.7350201975672	6.28540458259894	2.90023885629483	134.134099958592	14.4577044285473	0	11.4990236665678	0	0	0	0	0	5.26189155473849	0	18.1991012053848	47.3575311553037	11.2106287124647	25.8619209254166	9.4737259076001	22.5520495689842	5.26189155473849	4.98397852094721	0	0	14.2195950825551	59.7883160342384	0	17.5682449793601	9.4737259076001	0	11.4990236665678	0	19.2035736035023	0	11.3311128675308	11.2573794865455	48.5309365476929	0	22.5520495689842	0	58.04	0	5.26189155473849	0	0	17.0721281966371	22.1603044186265	0	26.3523292194783	42.4742225176035	11.0531998337395	9.4737259076001	10.5295570411998	0	3.29783202632905	10.6157142781227	3.26592728307781	1.2379154704556	17.7203245824909	1.83457294028723	0	3.16482304470355	0.105263157894737	23	1	4	0	0	0	2	1	3	3	1	4	4	0	0	0	3	4.24928	91.3287	7.20760831050175
CHEMBL3409054	COc1ccc(/C(C#N)=C/c2cc3ccccc3o2)cc1OC	9.47372236394558	0.490749244142101	9.47372236394558	0.490749244142101	0.66521481864249	305.333	290.213	305.10519334	114	0	0.160855278996248	-0.492869552349152	0.492869552349152	0.160855278996248	1.04347826086957	1.82608695652174	2.52173913043478	16.5078207820156	10.0528920367455	2.09177547575271	-2.08358666471366	2.31085732213142	-1.91608611730973	5.91040405141313	0.354635042345479	2.03297311947571	882.754579667076	16.2338400397525	12.8681108895982	12.8681108895982	11.2450447005176	7.07668463888689	7.07668463888689	4.9261732844868	4.9261732844868	3.54617338773158	3.54617338773158	2.39971848540343	2.39971848540343	-3.19	278703.927268246	14.7350201975672	6.28540458259894	2.90023885629483	133.719268801654	13.8908768446534	11.3432675605167	11.4990236665678	0	0	0	0	0	5.26189155473849	0	18.1991012053848	41.9713069408389	5.3862242144648	25.8619209254166	13.8908768446534	22.6183689930102	5.26189155473849	0	0	0	14.2195950825551	59.8546354582643	0	17.5682449793601	9.4737259076001	0	11.4990236665678	0	14.2195950825551	0	11.3311128675308	11.3236989105714	52.9480874847462	0	22.6183689930102	0	55.39	0	5.26189155473849	0	0	22.8323756155115	16.532695847804	0	32.4283493263122	36.3982024107697	6.06922131279227	13.8908768446534	16.2414538508496	0	0	10.4768253892338	2.02682090132758	1.83848868894053	17.2171386414478	1.72346182917611	0	3.1424773656912	0.105263157894737	23	0	4	0	0	0	2	1	3	4	0	4	4	0	0	0	3	4.51418	89.244	5.61798295742513
CHEMBL9859	COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O	12.7855766565886	-0.194851006760729	12.7855766565886	0.008597157412093	0.600679068077725	358.39	336.214	358.141638424	138	0	0.20280322654417	-0.504240213996637	0.504240213996637	0.20280322654417	0.884615384615385	1.46153846153846	1.92307692307692	16.5303453180547	10.0091211350879	2.17603762924876	-2.1351749446725	2.38433457434619	-2.03546902107527	6.11096200540231	0.102991200327265	2.39627977443696	813.185317650492	19.2672202345721	15.452556662957	15.452556662957	12.4426206654758	7.84730536504655	7.84730536504655	5.50177569844762	5.50177569844762	3.87115440326874	3.87115440326874	2.552192378862	2.552192378862	-3.15	551963.208617544	19.1783976987549	8.28984124940818	3.90794462765002	152.128367978817	24.0539792100409	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	48.4017816021372	5.563451491697	28.4391901651101	28.8485163941127	11.8592650531988	0	0	0	6.92373719969062	28.4391901651101	47.0318428557713	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	0	0	22.8451773671564	35.9049398723773	0	6.07602010683388	0	74.22	0	9.90106457891253	0	11.5327567796488	39.6980548465989	0	34.5055572335717	37.265225580371	0	0	18.9474518152002	20.856243434701	0	12.7855766565886	9.86801671421843	1.58001396237507	1.42411645673679	8.13167076610258	1.68519628684807	1.70118811413454	5.967977608295	0.25	26	1	6	0	0	0	2	0	2	6	1	6	7	0	0	0	2	3.7128	98.7383	8.04575749056068
CHEMBL2048800	COc1ccc(/C=C/C(=O)/C(F)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	14.2119684432798	-1.27458023641555	14.2119684432798	0.475753045406014	0.362452183443403	414.429	391.245	414.147866676	158	0	0.217556468835968	-0.504759553747025	0.504759553747025	0.217556468835968	0.766666666666667	1.2	1.63333333333333	19.1428272835657	10.1267829756731	2.10912887811181	-2.07252820128551	2.28830787267702	-1.96815110827026	6.04888414790947	-0.112305579823508	2.15261696339661	991.183003945903	22.0956473593183	17.1399222127248	17.1399222127248	14.4257839130702	8.86363787074079	8.86363787074079	5.95898154696212	5.95898154696212	4.11721667093483	4.11721667093483	2.5325889909841	2.5325889909841	-3.74	4115093.86684484	22.5480874855808	10.7085147239704	5.63554059041636	174.009523660564	24.0539792100409	0	28.7572122047918	11.6101188257831	0	0	4.79453718407182	0	4.39041504767482	0	24.284774350591	47.5444114709082	0	28.4391901651101	33.2389314417875	17.9352851600327	0	0	0	0	28.4391901651101	71.2631843589058	0	22.9980473331356	18.9474518152002	4.39041504767482	22.9980473331356	0	39.3289625063158	4.79453718407182	0	11.126902983394	60.1362813755118	0	12.1520402136678	0	74.22	17.3692836974393	14.2914796265873	0	0	34.1249503165296	12.1520402136678	40.5912303787779	36.3982024107697	0	0	18.9474518152002	34.8607969293104	0	12.0246273168103	9.89499118534517	1.23099880338517	-1.00291754438158	10.0108376014595	4.9793583441437	0	6.00130736392739	0.173913043478261	30	1	6	0	0	0	2	0	2	6	1	7	9	0	0	0	2	4.7558	112.9298	4.75202673363819
CHEMBL128748	COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	12.0500902797733	-0.352549663256283	12.0500902797733	0.165049663256283	0.383253744108254	396.439	372.247	396.157288488	152	0	0.181838066060562	-0.50781938779296	0.50781938779296	0.181838066060562	0.724137931034483	1.17241379310345	1.62068965517241	16.5122525364223	10.1323102542925	2.03995183999311	-2.07120652482149	2.28548400814528	-1.9146065694413	6.02126684889743	-0.110016117692749	2.06475398922047	940.3794003774	21.2254038713152	16.8393080089052	16.8393080089052	13.9982635581416	8.7520059034258	8.7520059034258	5.86708018007381	5.86708018007381	3.99192924981255	3.99192924981255	2.51490557831274	2.51490557831274	-3.67	2593475.7566877	21.6280661616294	10.6092409187276	6.17339537833495	169.843988257638	24.0539792100409	5.75916487165618	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	6.07602010683388	28.4391901651101	28.8485163941127	17.9352851600327	0	0	0	0	28.4391901651101	71.5123305863215	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	39.3289625063158	4.79453718407182	0	11.126902983394	60.3854276029275	0	12.1520402136678	0	74.22	0	9.90106457891253	0	11.5424098180211	22.9980473331356	17.2029230902279	12.1520402136678	70.9230657210859	6.06636706846161	0	18.9474518152002	20.8312924778001	0	12.0500902797733	9.98295414830814	1.55618398857035	1.84267659142089	10.6374910406129	7.22706100854279	0	6.20558379830483	0.173913043478261	29	1	6	0	0	0	2	0	2	6	1	6	9	0	0	0	2	4.4586	112.8788	5.22914798835786
CHEMBL494170	COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OS(N)(=O)=O)c2)cc1OS(N)(=O)=O	12.1232512667474	-4.29083173841824	12.1232512667474	0.112342964394064	0.21977369538511	526.545	504.369	526.071586904	188	0	0.379667577490888	-0.507819387792905	0.507819387792905	0.379667577490888	0.771428571428571	1.2	1.6	32.2466088992196	10.1335103530463	2.12447809598018	-2.08476898929529	2.3004206837769	-2.18928244824486	7.84513042724408	-0.110021713559134	2.15784967520234	1395.17879012241	26.2254038713152	18.4434982900676	20.076491451923	16.2911567769551	9.40691384328911	12.3497228848712	6.6110971159301	8.91562756857042	3.96396903073626	4.78770140383859	2.57639260018466	3.33743783138619	-3.85	19761936.7948553	27.3949637077366	11.5239413819976	9.49953265825654	201.733444959817	22.9464241677402	5.75916487165618	28.7812922795006	0	0	20.6083297520473	4.79453718407182	0	27.1135414438738	0	24.284774350591	47.5444114709082	6.07602010683388	14.2195950825551	44.5765553204699	38.54361491208	0	0	10.2779474752159	0	14.2195950825551	71.5123305863215	0	22.9980473331356	28.1178442481154	0	22.9980473331356	0	41.9449613924186	25.4028669361191	0	11.126902983394	60.3854276029275	0	12.1520402136678	0	194.54	32.1507395700684	26.7366585475704	0	22.9980473331356	11.126902983394	12.1520402136678	62.7794907453648	6.06636706846161	0	8.36617086529942	19.751673382816	64.0350691798883	0	12.1232512667474	19.7546666797878	0.80079588461082	-1.09994358184479	8.52795211393113	5.97769106502713	0	-5.95281594148103	0.095238095238095	35	5	12	0	0	0	2	0	2	10	3	14	11	0	0	0	2	1.606	127.2452	5.13076828026902
CHEMBL2152337	COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1	12.0789338466868	0.016195856428991	12.0789338466868	0.016195856428991	0.684264815885893	310.437	284.229	310.193280072	122	0	0.178166831914398	-0.496767824205428	0.496767824205428	0.178166831914398	1.1304347826087	1.78260869565217	2.39130434782609	16.4652712042412	9.72444446126152	2.25947833605575	-2.32368764192065	2.40115212009915	-2.1870522387999	6.01824820710587	-0.109902507721733	2.04451285644214	642.924072181924	16.8720327201867	14.5566190780044	14.5566190780044	10.9198520827259	8.16633777220611	8.16633777220611	6.77363742025081	6.77363742025081	4.51258516903486	4.51258516903486	3.12475073168669	3.12475073168669	-2.09	120622.090944598	17.2667975792426	7.45171622124156	4.68785684877455	139.105961914915	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	43.7053532800415	67.0225229102227	0	7.10979754127753	9.53140013787187	11.8592650531988	0	0	5.41499046939678	40.0336764678499	7.10979754127753	59.2031891461836	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	12.8930424876425	4.79453718407182	5.41499046939678	45.5971279595469	53.6397376544866	0	6.07602010683388	0	26.3	0	4.79453718407182	0	11.1982354157617	0	17.7337849479069	23.9878523059906	19.2618377549453	36.4175084875142	20.7712115990719	4.73686295380005	5.12274132312708	0	12.0789338466868	0	3.87412042663125	0.831302016222894	7.64277451297834	10.6992793396917	6.69272101109784	1.64146085689736	0.380952380952381	23	0	2	1	0	1	1	0	1	2	0	2	5	0	0	0	2	5.36030000000001	96.507	4.23136189875239
CHEMBL474290	COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1O	12.1013615677753	-0.06298025846141	12.1013615677753	0.062385766289987	0.76878344024078	326.436	300.228	326.188194692	128	0	0.178166849726747	-0.504240214872646	0.504240214872646	0.178166849726747	1.25	1.95833333333333	2.58333333333333	16.4740027883898	9.72444389812039	2.25965697745979	-2.3236888318898	2.40161167276426	-2.18705360588563	6.01870213232378	-0.109903612411877	2.08618373832547	705.794084084914	17.7422762081898	14.9264824043147	14.9264824043147	11.3305356852488	8.30661123662276	8.30661123662276	6.93176390830981	6.93176390830981	4.59969189032927	4.59969189032927	3.22041142962033	3.22041142962033	-2.29	172256.318390026	18.0545119391574	7.51955706003706	4.37556787528012	143.900195667111	9.84339034864076	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	37.6389862115799	67.0225229102227	0	7.10979754127753	14.6379275327126	11.8592650531988	0	0	5.41499046939678	40.0336764678499	7.10979754127753	53.136822077722	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.9995698824832	4.79453718407182	5.41499046939678	45.5971279595469	47.573370586025	0	6.07602010683388	0	46.53	0	9.90106457891253	0	16.9477472490456	5.74951183328391	18.405094737549	30.752848331176	30.3511414190526	6.07602010683388	20.7712115990719	4.73686295380005	5.00352836016412	0	12.1013615677753	9.75300955002774	3.53270381948232	0.416363519474333	5.04192638089824	10.2811604713729	6.61765214057443	1.5022941902307	0.380952380952381	24	1	3	1	0	1	1	0	1	3	1	3	5	0	0	0	2	5.0659	98.1718	4.42712839779952
CHEMBL448433	COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1OC	12.202152462837	-0.017168183631478	12.202152462837	0.017168183631478	0.653200372270847	340.463	312.239	340.203844756	134	0	0.178166849730232	-0.492869564897711	0.492869564897711	0.178166849730232	1.08	1.76	2.4	16.5077773270035	9.7244438967911	2.2597437819547	-2.32368935521776	2.40174376573436	-2.18705482565293	6.01874801950638	-0.109903220946539	2.10624188903915	720.787922000422	18.4493829893763	15.8875170992786	15.8875170992786	11.8685404877096	8.69537687456857	8.69537687456857	7.1148984126069	7.1148984126069	4.80437989867507	4.80437989867507	3.36621102043363	3.36621102043363	-2.29	300296.210053042	19.0402950152811	8.19412370647753	4.8478892779608	150.584449258818	9.4737259076001	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	37.6389862115799	67.0225229102227	0	14.2195950825551	14.2682630916719	11.8592650531988	0	0	5.41499046939678	40.0336764678499	14.2195950825551	53.136822077722	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	20.00284002892	4.79453718407182	5.41499046939678	45.5971279595469	47.573370586025	0	6.07602010683388	0	35.53	0	4.79453718407182	0	11.1982354157617	11.4990236665678	11.984273114623	23.9878523059906	32.4476554030567	24.2751213122187	20.7712115990719	9.4737259076001	10.5011075354843	0	12.202152462837	0	3.73166483111379	1.30708300171167	5.57595415867602	10.5615785548072	6.66973547390776	3.20072398146227	0.409090909090909	25	0	3	1	0	1	1	0	1	3	0	3	6	0	0	0	2	5.3689	103.059	4.3767507096021
CHEMBL4093807	COc1ccc(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc1	11.9622502519526	-0.049908168514319	11.9622502519526	0.049908168514319	0.70645625110317	303.361	286.225	303.125928784	114	0	0.178179214591622	-0.496767824205428	0.496767824205428	0.178179214591622	1	1.73913043478261	2.52173913043478	16.465271532785	10.1245431807296	1.99130434696073	-1.98046907521315	2.18504855752026	-1.85095815849666	6.0519849198633	-0.10984040504709	1.69323431361557	870.052882061705	16.070703332936	12.8220500803929	12.8220500803929	11.2583514930731	7.36393152939882	7.36393152939882	5.13179605052863	5.13179605052863	3.60425263393432	3.60425263393432	2.35270292699189	2.35270292699189	-3.07	295604.927702789	14.8501644581098	6.79356538125657	3.58010465872704	134.464836229872	9.72084147474726	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	36.4078554491419	47.5540645092805	17.0997685036941	7.10979754127753	9.53140013787187	28.8382100921138	0	4.98397852094721	0	0	7.10979754127753	78.0067233163677	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.8770210085897	4.79453718407182	0	11.126902983394	66.8798203329737	0	23.0549651457488	0	42.09	0	4.79453718407182	0	5.78324494636494	0	27.779339748759	0	25.3378578617792	60.8038002261398	4.98397852094721	4.73686295380005	5.1046468649296	0	15.1503757474491	1.10711481001927	3.0276070640262	0.748895775208386	15.5605952471024	8.67191610736479	0	1.62884838390028	0.05	23	1	3	0	0	0	2	1	3	2	1	3	5	0	0	0	3	4.4722	94.3677	5.45469288353418
CHEMBL4090404	COc1ccc(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc1OC	12.0854688681028	-0.083272208574788	12.0854688681028	0.083272208574788	0.676691816141625	333.387	314.235	333.136493468	126	0	0.178179232407457	-0.492869564897711	0.492869564897711	0.178179232407457	0.96	1.72	2.52	16.5077779355302	10.1203968347076	2.02954628115724	-2.06894525448238	2.27556005703259	-1.90543194369513	6.05237733704113	-0.109841118564489	1.72545824595729	950.684495435207	17.6480536021256	14.1529481016671	14.1529481016671	12.2070398980568	7.89297063176128	7.89297063176128	5.47305704288471	5.47305704288471	3.89604736357453	3.89604736357453	2.59416321573883	2.59416321573883	-3.27	731747.74636345	16.5829905814624	7.53288716137898	3.80290872743681	145.943323573776	14.4577044285473	0	17.2822686129328	0	0	0	4.79453718407182	0	0	0	30.3414883806803	47.5540645092805	17.0997685036941	14.2195950825551	14.2682630916719	28.8382100921138	0	4.98397852094721	0	0	14.2195950825551	71.9403562479061	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	24.9868185498672	4.79453718407182	0	11.126902983394	60.8134532645121	0	23.0549651457488	0	51.32	0	4.79453718407182	0	5.78324494636494	11.4990236665678	22.029827915475	6.07602010683388	26.3716352962228	54.7374331576782	4.98397852094721	9.4737259076001	10.461449765982	0	15.2723633199731	1.09298181338627	2.90780545933143	1.2052851056674	13.4879246182735	8.5654077823865	0	3.17344880166649	0.095238095238095	25	1	4	0	0	0	2	1	3	3	1	4	6	0	0	0	3	4.4808	100.9197	5.2580609222708
CHEMBL3409216	COc1ccc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1OC	12.1017080026455	-0.198339290963298	12.1017080026455	0.086272786582546	0.714072273560867	370.401	348.225	370.141638424	142	0	0.200275540259278	-0.501699209870936	0.501699209870936	0.200275540259278	0.740740740740741	1.22222222222222	1.74074074074074	16.5091643057414	10.1165255534698	2.09589500732131	-2.0878440577144	2.36970149452588	-1.9127310803372	6.0409897891508	-0.109843269647829	2.14394630795102	841.965820920566	19.8111903089421	15.6846074705259	15.6846074705259	13.0151003105473	8.09132230090285	8.09132230090285	5.45748808807663	5.45748808807663	3.78983100288465	3.78983100288465	2.3787393712921	2.3787393712921	-3.41	991348.96252398	19.9087203029232	9.33257541136878	5.04028606831441	157.803707061029	24.0539792100409	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	18.2184072821294	47.5444114709082	0	28.4391901651101	28.8485163941127	17.9352851600327	0	0	0	0	28.4391901651101	53.6107785393698	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	4.79453718407182	0	11.126902983394	42.4838755559758	0	12.1520402136678	0	74.22	0	9.90106457891253	0	23.0317804462166	17.0624751582648	5.563451491697	26.3716352962228	50.6371035700693	6.06636706846161	0	18.9474518152002	20.6175633326425	0	12.1017080026455	9.9096744910656	1.46920241982111	1.45766518049621	8.59698971647343	6.17412905748719	0	6.00640113270178	0.190476190476191	27	1	6	0	0	0	2	0	2	6	1	6	8	0	0	0	2	3.7223	103.8318	4.43273830764613
CHEMBL3409208	COc1ccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O	12.0817813051146	-0.209204092130679	12.0817813051146	0.013948124779169	0.714072273560867	370.401	348.225	370.141638424	142	0	0.202798264219217	-0.504240214872646	0.504240214872646	0.202798264219217	0.777777777777778	1.33333333333333	1.81481481481482	16.5303057715085	10.1161272748735	2.11591460317819	-2.12251886672589	2.38038394764157	-1.95325981324327	6.04098895298645	-0.109843531165974	2.15194273049095	841.965820920566	19.8111903089421	15.6846074705259	15.6846074705259	13.0151003105473	8.09132230090285	8.09132230090285	5.45899507649343	5.45899507649343	3.77006506551076	3.77006506551076	2.42054632708778	2.42054632708778	-3.41	969943.55259659	19.9087203029232	9.33257541136878	5.04028606831441	157.803707061029	24.0539792100409	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	18.2184072821294	47.5444114709082	0	28.4391901651101	28.8485163941127	17.9352851600327	0	0	0	0	28.4391901651101	53.6107785393698	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	4.79453718407182	0	11.126902983394	42.4838755559758	0	12.1520402136678	0	74.22	0	9.90106457891253	0	11.5327567796488	28.5614988248326	5.563451491697	46.6575974472395	36.4175084875142	0	0	18.9474518152002	20.8364900676782	0	12.0817813051146	9.7583570457074	1.4131276570418	1.68424099528592	8.38365474627657	6.11108696565046	0	6.06459455057834	0.190476190476191	27	1	6	0	0	0	2	0	2	6	1	6	8	0	0	0	2	3.7223	103.8318	4.45729903055189
CHEMBL3409209	COc1ccc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1O	11.8776984914336	-0.210787325732762	11.8776984914336	0.012804952775607	0.795674344529664	326.348	308.204	326.115423676	124	0	0.178177967447193	-0.504254343566304	0.504254343566304	0.178177967447193	0.833333333333333	1.41666666666667	2	16.4770028104991	10.1245513148619	2.01713905918737	-2.03124408725092	2.27240310086105	-1.87128217547044	6.04043677225597	-0.109842972206045	2.05575912554215	790.339311084137	17.526733258566	13.3926747542878	13.3926747542878	11.5284071031027	7.17351756059457	7.17351756059457	4.93160804776841	4.93160804776841	3.28678712158069	3.28678712158069	2.0208385163774	2.0208385163774	-3.21	227622.752889953	17.1487163632328	7.87332806539589	4.39358568548112	139.640966125418	19.6867806972815	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	0	14.2195950825551	24.4813178813533	17.9352851600327	0	0	0	0	14.2195950825551	59.6771456078314	0	22.9980473331356	9.4737259076001	0	22.9980473331356	0	30.2158948186014	4.79453718407182	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	75.99	0	15.0075919737532	0	17.2822686129328	17.0624751582648	5.563451491697	38.504369433146	36.4175084875142	0	0	9.4737259076001	9.97127238693599	0	11.8776984914336	19.2161628626104	1.41189313165323	0.56005910601513	9.66889094270102	6.03220287960863	0	2.92848686570867	0.105263157894737	24	2	5	0	0	0	2	0	2	5	2	5	6	0	0	0	2	3.4107	92.3926	4.21232703531251
CHEMBL601412	COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1O	11.9585626889645	-0.175840052070211	11.9585626889645	0.025897171911783	0.778458774056454	340.375	320.215	340.13107374	130	0	0.178177967447206	-0.504240214872646	0.504240214872646	0.178177967447206	0.8	1.32	1.84	16.5081690133477	10.1240230749153	2.03050464694007	-2.06915179373716	2.28054891799458	-1.9061207236771	6.04046404430641	-0.109842792214068	2.06274020136422	805.728966432608	18.2338400397525	14.3537094492517	14.3537094492517	12.0664119055635	7.56228319854039	7.56228319854039	5.11474255206549	5.11474255206549	3.49060506975839	3.49060506975839	2.17943606267286	2.17943606267286	-3.21	391662.453966867	18.1333297245719	8.58868549755222	4.87829984047602	146.325219717126	19.3171162562409	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	0	21.3293926238326	24.1116534403127	17.9352851600327	0	0	0	0	21.3293926238326	59.6771456078314	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	32.2191649650383	4.79453718407182	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	64.99	0	9.90106457891253	0	11.5327567796488	22.8119869915487	5.563451491697	25.3282048234069	50.6371035700693	6.06636706846161	0	14.2105888614001	15.3784300257758	0	11.9585626889645	9.720841168219	1.52098021460395	1.4642796267806	10.3086838421093	6.20853192974721	0	4.60635717046638	0.15	25	1	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	3.7137	97.2798	4.2750690858076
CHEMBL423698	COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	12.0593535840262	-0.130027977240279	12.0593535840262	0.130027977240279	0.67042032681682	354.402	332.226	354.146723804	136	0	0.178177967450692	-0.492869564897711	0.492869564897711	0.178177967450692	0.653846153846154	1.03846153846154	1.38461538461538	16.512182848354	10.1233867501526	2.03843697994782	-2.07215366958245	2.28555097172968	-1.91213981379987	6.04050456846491	-0.109842401186737	2.08140822390931	753.646304122277	18.9409468209391	15.3147441442156	15.3147441442156	12.6044167080243	7.9510488364862	7.9510488364862	5.29787705636258	5.29787705636258	3.69529307810419	3.69529307810419	2.32523565348616	2.32523565348616	-3.21	679298.585605002	19.1192081600229	9.31933992648555	4.89371492996165	153.009473308833	18.9474518152002	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	0	28.4391901651101	23.741988999272	17.9352851600327	0	0	0	0	28.4391901651101	59.6771456078314	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.2224351114751	4.79453718407182	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	53.99	0	4.79453718407182	0	5.78324494636494	22.9980473331356	11.126902983394	12.1520402136678	64.8566986526243	12.1327341369232	0	18.9474518152002	20.8863776673598	0	12.0593535840262	0	1.68614206033398	2.38348005267745	10.9013950450478	6.44790307172252	0	6.30201518549898	0.190476190476191	26	0	5	0	0	0	2	0	2	5	0	5	8	0	0	0	2	4.0167	102.167	5.24405365233469
CHEMBL598461	COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1OC	12.3769792454019	-0.218818604602334	12.3769792454019	0.218818604602334	0.543558386334805	414.454	388.246	414.167853172	160	0	0.203393116021242	-0.492714589372428	0.492714589372428	0.203393116021242	0.566666666666667	0.933333333333333	1.23333333333333	16.5366126591039	10.1006637288036	2.15167499495771	-2.13664828035459	2.40888491750494	-1.97067003174843	6.04531252226567	-0.109842424649468	2.28242403079352	869.553184932553	22.0956473593183	17.9765401867641	17.9765401867641	14.535467022803	9.02109316949854	9.02109316949854	5.91612885546005	5.91612885546005	4.3235910930541	4.3235910930541	2.91068516446122	2.91068516446122	-3.61	4324646.19944021	22.6767455750181	10.8037710253009	4.86155772731136	175.96644799664	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	48.569548701182	11.126902983394	42.6587852476652	33.2157149068721	17.9352851600327	0	0	0	0	42.6587852476652	47.5444114709082	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	11.126902983394	36.4175084875142	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	45.6239739830974	0	40.5912303787779	50.6371035700693	0	0	28.4211777228003	32.0911087680944	0	12.3769792454019	0	1.36221716321464	2.73472829387686	7.05731030029384	6.18016828336273	0	9.1974879457557	0.260869565217391	30	0	7	0	0	0	2	0	2	7	0	7	10	0	0	0	2	4.0339	115.271	5.22694530663574
CHEMBL584437	COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2)cc1	11.8129163517259	-0.063299897119342	11.8129163517259	0.063299897119342	0.755405006490784	294.35	276.206	294.125594436	112	0	0.178177931819023	-0.496767824205428	0.496767824205428	0.178177931819023	0.727272727272727	1.09090909090909	1.40909090909091	16.4675332817719	10.1357949423311	1.9380573277055	-1.9872239087451	2.13289225332505	-1.85839262022579	6.0396548865273	-0.109840975641068	1.95248863284901	605.331413208314	15.7862462825598	12.6529481016671	12.6529481016671	10.7070398980568	6.89297063176128	6.89297063176128	4.61535507165041	4.61535507165041	3.11170361882377	3.11170361882377	1.84231507599228	1.84231507599228	-2.81	110414.123134237	15.5764230866697	7.83634333557705	4.6316829655677	130.052498621026	9.4737259076001	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	36.4175084875142	47.5444114709082	0	14.2195950825551	14.2682630916719	17.9352851600327	0	0	0	0	14.2195950825551	71.8098797447546	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	20.00284002892	4.79453718407182	0	11.126902983394	60.6829767613606	0	12.1520402136678	0	35.53	0	4.79453718407182	0	5.78324494636494	0	22.6259266499618	0	38.5236755098906	48.5309365476929	0	9.4737259076001	10.1753656622893	0	11.8129163517259	0	1.90184717545829	1.52536325383638	15.0283510022474	6.64279299991602	0	3.24669688786008	0.105263157894737	22	0	3	0	0	0	2	0	2	3	0	3	6	0	0	0	2	3.9995	89.0630000000001	4.95000714307986
CHEMBL4286594	COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2cc(OC)c(OC)cc2OC)cc1	12.588751387735	-0.163795700251328	12.588751387735	0.163795700251328	0.308000138409617	470.525	444.317	470.184171932	178	0	0.178235481390893	-0.496767824205428	0.496767824205428	0.178235481390893	0.8	1.48571428571429	2.17142857142857	16.5106884203145	10.0659227754074	2.19571341494002	-2.14308815491283	2.41216119642758	-1.97185197180894	6.04462258621451	-0.109844231769206	1.72375265092756	1401.14262276209	24.7858818036303	20.018572411974	20.018572411974	17.0707432032131	10.8923500518281	10.8923500518281	7.5241601785751	7.5241601785751	5.47900016977522	5.47900016977522	3.72226174408203	3.72226174408203	-4.52	106787206.601952	23.6319207958103	10.6068402640512	5.03708076476951	203.404375891056	18.9474518152002	17.1462008873355	17.2822686129328	0	0	0	9.19523179033362	4.98397852094721	0	0	24.2751213122187	54.1233471545067	17.8266621317717	39.827046154807	23.741988999272	23.5824623808004	0	9.384673127209	0	0	28.4391901651101	84.2035668879808	0	34.2554268196811	18.9474518152002	0	22.9980473331356	0	43.6071082386841	4.79453718407182	0	11.2573794865455	72.9461874014354	0	29.056596920981	0	71.29	0	4.79453718407182	0	5.78324494636494	22.9424634947002	28.2175200322941	12.1520402136678	46.6575974472395	59.1284747255678	0	23.9314303361474	23.7035239710737	0	17.3189623493854	0	3.77358669094423	2.30147622557132	16.809100651157	8.39592769349627	0	6.36408908503877	0.142857142857143	35	0	7	0	0	0	2	2	4	7	0	7	9	0	0	0	4	5.3314	136.353	5.14026143380285
CHEMBL4284096	COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)c(OC)c2)cc1	12.4903331778584	-0.137837361668981	12.4903331778584	0.137837361668981	0.347016821025656	440.499	416.307	440.173607248	166	0	0.178235481316909	-0.496767824205428	0.496767824205428	0.178235481316909	0.848484848484848	1.60606060606061	2.33333333333333	16.5080372632987	10.0838236104956	2.14523688669133	-2.09930104434641	2.3409754591626	-1.93424045714493	6.04381300966908	-0.10984373464542	1.65626368860074	1334.2526675081	23.2085315344407	18.6876743906998	18.6876743906998	16.1220547982293	10.3633109494656	10.3633109494656	7.18644769593463	7.18644769593463	5.17518733401897	5.17518733401897	3.51073284281203	3.51073284281203	-4.32	43215050.7535502	21.8947995102541	9.8698694306033	4.7980790019531	191.925888547153	14.2105888614001	11.3966890540516	17.2822686129328	0	0	0	9.19523179033362	4.98397852094721	0	0	24.2751213122187	66.2560812914299	11.7602950633101	32.7172486135295	19.005126045472	23.5824623808004	0	9.384673127209	0	0	21.3293926238326	90.2699339564424	0	28.5059149863972	14.2105888614001	0	17.2485354998517	0	36.4973106974065	4.79453718407182	0	11.2573794865455	79.012554469897	0	29.056596920981	0	62.06	0	4.79453718407182	0	5.78324494636494	17.1929516614163	28.2175200322941	12.1520402136678	33.4814328375004	71.261208862491	0	19.1945673823474	17.9717927532132	0	17.2006915317991	0	4.12595759385085	1.89756484245085	18.981921025955	8.49814230464937	0	4.82392994808152	0.111111111111111	33	0	6	0	0	0	2	2	4	6	0	6	8	0	0	0	4	5.3228	129.801	5.43889861635094
CHEMBL2048801	COc1ccc(/C=C/C(=O)C(F)(F)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	14.2536351099464	-4.2082208994709	14.2536351099464	0.372952434420879	0.413605704209409	432.419	410.243	432.138444864	164	0	0.369631634305955	-0.492869564897734	0.492869564897734	0.369631634305955	0.67741935483871	1.03225806451613	1.35483870967742	19.2854581993644	10.0596294886553	2.43145236852592	-2.09824480572242	2.29293062355185	-2.34985715250741	6.18217410048066	-0.149707501567611	2.14370500477214	931.621443462852	23.0182970901287	17.4789213806979	17.4789213806979	14.7591172464035	9.03313745472736	9.03313745472736	6.19840271396045	6.19840271396045	4.28843053515244	4.28843053515244	2.58753544250096	2.58753544250096	-3.68	5605831.74381475	23.5974984838329	10.3793998015873	5.68692571706459	178.231950443523	18.9474518152002	0	22.9980473331356	11.5664898927299	0	5.92252916809458	9.58907436814364	0	8.78083009534964	0	24.284774350591	47.5444114709082	0	28.4391901651101	37.3173562786935	23.7185301063976	0	0	0	5.92252916809458	28.4391901651101	59.6771456078314	0	22.9980473331356	18.9474518152002	8.78083009534964	22.9980473331356	0	45.9282092259346	9.58907436814364	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	71.06	17.4890190608245	18.3699044634933	0	0	46.2769905301974	0	52.7239645157011	24.2654682738464	0	0	18.9474518152002	48.932061352167	0	23.9368472262132	0	0.852072121601343	-5.83077875522394	9.27728538427631	3.65264538118073	0	5.76320062311863	0.217391304347826	31	0	6	0	0	0	2	0	2	6	0	8	10	0	0	0	2	4.2211	112.121	4.35359627377693
CHEMBL3402167	COc1ccc(/C=C/C(=O)CC(C)=O)cc1	11.217569286974	-0.177483281893004	11.217569286974	0.035064799067775	0.562068952729771	218.252	204.14	218.094294308	84	0	0.16255147733066	-0.49676782420545	0.49676782420545	0.16255147733066	1.25	1.875	2.375	16.4652742304593	10.1318460311046	1.99730315061803	-1.9824736649804	2.11783842617203	-1.99411307496959	6.04920001377502	-0.122837967506275	2.61576233779359	401.690812581414	11.9662553262509	9.39595326771589	9.39595326771589	7.61339220293019	4.95977831491508	4.95977831491508	3.45159771344046	3.45159771344046	2.00065422995472	2.00065422995472	1.20847867346443	1.20847867346443	-1.9	3498.26930885787	12.1709219858156	5.85443362534721	4.08662317370686	94.7329843176834	4.73686295380005	11.5327567796488	5.78324494636494	0	0	0	9.58907436814364	0	0	0	18.2087542437571	30.6959429351447	0	13.5306191642035	14.3259373219437	17.6425099995638	0	0	0	13.3445588226166	7.10979754127753	35.9049398723773	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	18.6762874340074	9.58907436814364	0	18.9080103143136	30.3414883806803	0	6.07602010683388	0	43.37	0	9.58907436814364	0	17.9873115156559	0	11.3129633249809	12.9997573065245	13.1858176481114	24.2654682738464	0	4.73686295380005	5.01171063409294	0	21.895323012125	0	0.900650037792895	0.472140251289783	7.31647518266566	3.07001740047871	1.40190602687356	1.59844412134816	0.230769230769231	16	0	3	0	0	0	1	0	1	3	0	3	5	0	0	0	1	2.2566	62.333	4.80134291304558
CHEMBL3402166	COc1ccc(/C=C/C(=O)CC(C)=O)cc1OC	11.3407879031242	-0.210847321953472	11.3407879031242	0.065684917485513	0.572112379059157	248.278	232.15	248.104858992	96	0	0.162551495121773	-0.492869564897734	0.492869564897734	0.162551495121773	1.16666666666667	1.83333333333333	2.38888888888889	16.5077807808296	10.1228595280469	2.03718642500441	-2.06949358768914	2.27407986114306	-1.99546482820225	6.04953028766204	-0.122839209971664	2.81787496711523	474.682377529722	13.5436055954405	10.7268512889901	10.7268512889901	8.56208060791394	5.48881741727755	5.48881741727755	3.79285870579654	3.79285870579654	2.29244895959493	2.29244895959493	1.44993896221137	1.44993896221137	-2.1	8829.64272654115	13.962893081761	6.59057484947689	4.04947217310621	106.211471661587	9.4737259076001	5.78324494636494	17.2822686129328	0	0	0	9.58907436814364	0	0	0	12.1423871752955	30.6959429351447	0	20.6404167054811	19.0628002757437	17.6425099995638	0	0	0	13.3445588226166	14.2195950825551	29.8385728039157	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	25.7860849752849	9.58907436814364	0	18.9080103143136	24.2751213122187	0	6.07602010683388	0	52.6	0	9.58907436814364	0	17.9873115156559	11.4990236665678	5.563451491697	12.9997573065245	38.4947163947738	0	0	9.4737259076001	10.259062585676	0	22.0989791686622	0	0.809770408163265	0.872801626951159	5.32265605316201	2.97189728206097	1.39102125321101	3.10714495544672	0.285714285714286	18	0	4	0	0	0	1	0	1	4	0	4	6	0	0	0	1	2.2652	68.885	5.05060999335509
CHEMBL4088425	COc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1	12.5738683844495	-0.205080379293666	12.5738683844495	0.002474135121107	0.434044721512577	456.546	428.322	456.216140756	174	0	0.255218905213577	-0.496767824205316	0.496767824205316	0.255218905213577	0.911764705882353	1.58823529411765	2.23529411764706	16.4653051330793	10.1310102247815	2.19854159008568	-2.35332816456642	2.2067843143508	-2.47901779376164	6.05444078945348	-0.125754717614301	1.29243381532152	1165.23940654182	23.9156383156272	19.1078532249821	19.1078532249821	16.5292084409022	11.1521888021262	11.1521888021262	8.00707567703982	8.00707567703982	5.82913720212424	5.82913720212424	3.80192798411222	3.80192798411222	-4.26	59218364.9829315	22.9169671191808	10.5707878468995	5.55774767996437	198.980646026103	25.5871384966695	5.74951183328391	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	24.2654682738464	60.1704081462238	43.5058834968647	18.4845700906447	14.3259373219437	34.9525383895876	0	4.89990973085048	0	0	49.2391889769468	89.9993279117672	0	5.74951183328391	20.687228765819	17.0621588240507	5.74951183328391	0	50.0030923544813	4.79453718407182	0	15.9214401674658	78.8724249283732	0	6.07602010683388	0	87.9	0	9.58907436814364	0	11.814359458703	30.0277368528893	30.0898624114896	0	37.4512859219578	59.5068663853772	10.2166983348568	10.4705304309622	5.15466453651677	0	29.1706005252238	2.83880337292497	9.55960370597979	0.583645491261758	22.2223286473978	3.43586050501604	2.74110172696697	1.62672482204544	0.185185185185185	34	3	7	0	1	1	3	0	3	5	2	7	6	0	1	1	4	3.8917	136.0706	5.06018133717862
CHEMBL3263412	COc1ccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)cc1	13.4658012954889	-0.42263329001379	13.4658012954889	0.251256438893039	0.296384018204563	507.539	478.307	507.189316888	194	0	0.247985145970141	-0.496767824205316	0.496767824205316	0.247985145970141	0.648648648648649	1.16216216216216	1.64864864864865	16.531673989867	10.0051192006043	2.21583383509661	-2.16195311932922	2.40449178906247	-2.11402506586121	6.11444941370966	-0.111413206616262	1.95434193309101	1273.27456704957	26.9490185104468	21.5394890156072	21.5394890156072	17.8788036157035	11.123934788966	11.123934788966	7.59819832090149	7.59819832090149	5.4688246170716	5.4688246170716	3.62852097321913	3.62852097321913	-4.66	150297803.550461	26.9362676160727	12.3457322212045	6.13011012871724	215.059587404144	33.7379663268066	5.74951183328391	28.7812922795006	11.6566915626354	0	0	9.58907436814364	0	0	0	12.1327341369232	48.0376740093005	17.2029230902279	48.3461715223488	38.0102520909439	23.4538310572339	0	0	0	0	47.9755738516715	71.2973111296178	0	34.4970709997034	33.7379663268066	5.68738627468356	34.4970709997034	0	54.3492099233816	4.79453718407182	0	21.4848916591628	54.6069566545268	0	6.07602010683388	0	101.55	5.90717972935151	9.58907436814364	0	28.5331063793133	28.5614988248326	5.563451491697	53.7577419501448	37.4512859219578	12.1327341369232	5.31678860400633	28.4211777228003	32.1024046589436	0	26.180311028296	2.76203060526067	1.61907582202319	1.52001974149532	13.3937835102653	3.03255590939716	0	8.88981872431877	0.214285714285714	37	1	9	0	0	0	3	0	3	8	1	9	11	0	0	0	3	4.62110000000001	139.7342	5.20065945054642
CHEMBL3263718	COc1ccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)cc1N	13.4858675895937	-0.460993078373579	13.4858675895937	0.235306025669898	0.216271872203348	522.554	492.314	522.20021592	200	0	0.247985156060511	-0.494600788384602	0.494600788384602	0.247985156060511	0.68421052631579	1.21052631578947	1.71052631578947	16.5316959054704	10.0051034815616	2.21627561452742	-2.16204993477984	2.40497834708395	-2.11424552474327	6.11461681378712	-0.111413474678477	1.96101312101407	1342.19498079438	27.8192619984499	22.0394890156072	22.0394890156072	18.2894872182265	11.3292765902275	11.3292765902275	7.82642619917599	7.82642619917599	5.6067805787992	5.6067805787992	3.7699978582153	3.7699978582153	-4.86	214834912.669232	27.7230325336592	12.3969380127347	5.91761019321724	220.399478101156	39.4716338039688	5.74951183328391	28.7812922795006	11.6566915626354	0	0	9.58907436814364	0	0	0	6.06636706846161	48.0376740093005	17.2029230902279	54.0335577970323	38.0102520909439	29.1412173319174	0	0	0	0	53.7092413288337	65.2309440611561	0	34.4970709997034	39.4716338039688	11.3747725493671	34.4970709997034	0	54.3492099233816	4.79453718407182	0	21.4848916591628	48.5405895860652	0	6.07602010683388	0	127.57	5.90717972935151	9.58907436814364	0	34.0965578710103	34.2488850995162	0	60.8675394914223	36.4078554491419	0	5.31678860400633	34.1548451999625	32.1053040891136	0	26.2540550434891	2.74539582634911	7.83592454510101	1.23214414217515	11.2689336156942	2.93116702050827	0	8.79374238423619	0.214285714285714	38	3	10	0	0	0	3	0	3	9	2	10	11	0	0	0	3	4.2033	144.1466	4.95467702121334
CHEMBL3263411	COc1ccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)cc1OC	13.5143363735569	-0.455997330074259	13.5143363735569	0.237123442260042	0.261125277520642	537.565	506.317	537.199881572	206	0	0.247985163905843	-0.492869564897593	0.492869564897593	0.247985163905843	0.58974358974359	1.1025641025641	1.61538461538462	16.5329634872481	10.0051090349583	2.2166746096403	-2.16211590446213	2.40557600241261	-2.11416273310334	6.11455308097538	-0.111413917421233	1.95887660717679	1356.40657775734	28.5263687796364	22.8703870368814	22.8703870368814	18.8274920206873	11.6529738913285	11.6529738913285	7.93945931325757	7.93945931325757	5.76061934671181	5.76061934671181	3.86998126196608	3.86998126196608	-4.86	369581933.822404	28.7072921115664	13.089492287614	6.34982854510688	226.538074748047	38.4748292806067	0	40.2803159460684	11.6566915626354	0	0	9.58907436814364	0	0	0	6.06636706846161	48.0376740093005	17.2029230902279	55.4559690636263	42.747115044744	23.4538310572339	0	0	0	0	55.0853713929491	65.2309440611561	0	40.2465828329873	38.4748292806067	5.68738627468356	40.2465828329873	0	61.4590074646592	4.79453718407182	0	21.4848916591628	48.5405895860652	0	6.07602010683388	0	110.78	5.90717972935151	9.58907436814364	0	34.0965578710103	28.7475591664195	5.563451491697	60.8675394914223	43.5176529904195	0	5.31678860400633	33.1580406766003	37.5487765845746	0	26.3520647225142	2.75938116585528	1.48307045921456	1.81198142742102	11.3893134342883	2.96505590939716	0	10.3570229634016	0.241379310344828	39	1	10	0	0	0	3	0	3	9	1	10	12	0	0	0	3	4.6297	146.2862	5.26760624017703
CHEMBL3263400	COc1ccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1	13.2532049236068	-0.378237976332762	13.2532049236068	0.295203667576919	0.33666703241847	477.513	450.297	477.178752204	182	0	0.247983345419681	-0.496767824205316	0.496767824205316	0.247983345419681	0.685714285714286	1.31428571428571	1.85714285714286	16.5305261572433	10.0108666595787	2.19174228126898	-2.14364208392501	2.38691226525988	-2.10505450120739	6.10924382184084	-0.111413201710563	1.85652931348417	1207.77233572232	25.3716682412572	20.2085909943329	20.2085909943329	16.9301152107198	10.5948956866036	10.5948956866036	7.25394579647355	7.25394579647355	5.18941171433006	5.18941171433006	3.38708423097761	3.38708423097761	-4.46	61089272.9569798	25.1683600081447	11.6019870392454	5.91593480052501	203.58110006024	29.0011033730066	11.4990236665678	17.2822686129328	11.6566915626354	0	0	9.58907436814364	0	0	0	12.1327341369232	54.1040410777621	17.2029230902279	41.2363739810712	33.2733891371439	23.4538310572339	0	0	0	0	40.865776310394	77.3636781980794	0	28.7475591664195	29.0011033730066	5.68738627468356	28.7475591664195	0	47.2394123821041	4.79453718407182	0	21.4848916591628	60.6733237229884	0	6.07602010683388	0	92.32	0	9.58907436814364	0	11.6904246757164	39.8123365912132	11.3129633249809	34.515210271944	55.6503871273427	12.1327341369232	5.31678860400633	23.6843147690002	26.5036583803205	0	25.808901825726	2.76730838303845	1.86598913981944	1.57864539332271	15.2179543470777	3.07054367394742	0	7.52033219008108	0.185185185185185	35	1	8	0	0	0	3	0	3	7	1	8	10	0	0	0	3	4.6125	133.1822	4.95467702121334
CHEMBL4527293	COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4cc(Cl)cc(Cl)c4)ncnc3s2)cc1	12.3396783996861	-0.244013374442216	12.3396783996861	0.244013374442216	0.318352065314169	471.369	455.241	470.037102112	156	0	0.248485414760945	-0.496767824205316	0.496767824205316	0.248485414760945	1.06451612903226	1.80645161290323	2.51612903225806	35.4968369864528	10.1747308144943	2.10809698275502	-2.06874175740538	2.33602908403065	-2.05493234258946	7.22191741420933	-0.111374028614839	1.50017883184688	1252.24245502294	21.7943179720676	16.2259539694958	18.5543084424605	14.9955349360909	9.10777260372248	10.6801981306687	6.43062130972713	8.33414175259746	4.24406963990246	5.63900344968805	2.82950654538363	4.2576555935359	-3.13	13015360.0236066	21.1153868585242	9.34383702880358	5.32429235303553	192.058404871597	15.3704401618127	22.725091105504	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	46.671399795323	48.0376740093005	21.8086730090001	17.4971037324302	9.53140013787187	73.244817157877	0	9.96795704189442	0	0	17.7433747492902	76.542994848471	0	5.74951183328391	15.3704401618127	16.5063310292065	5.74951183328391	34.5386656583998	22.9849343125234	4.79453718407182	0	5.563451491697	60.9342767292913	10.0452666274827	16.2926407409192	0	76.14	0	4.79453718407182	0	5.90717972935151	26.5515976566891	21.5295839590663	23.7401260595332	31.3849188534962	30.331835342308	20.6015342499071	27.9387427342651	5.13005213600563	13.4971832806752	21.6718219164153	8.53188444694466	1.59864518178793	1.10904481778563	14.4018253169764	4.67190083861971	0	1.60986428701176	0.045454545454546	31	2	6	0	0	0	2	2	4	6	2	9	6	0	0	0	4	6.4022	127.8174	6.34678748622466
CHEMBL4463991	COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3s2)cc1	12.3362706822632	-0.241365175278866	12.3362706822632	0.241365175278866	0.318352065314169	471.369	455.241	470.037102112	156	0	0.248485414760945	-0.496767824205316	0.496767824205316	0.248485414760945	1.06451612903226	1.87096774193548	2.61290322580645	35.4982633910095	10.1747309628694	2.1081867671894	-2.06792688029548	2.33744534143137	-2.05492511603514	7.22191777939985	-0.111374019955841	1.4922711347564	1272.49245502294	21.7943179720676	16.2259539694958	18.5543084424605	15.0123716884966	9.11375566786619	10.6861811948124	6.40138565599575	8.24643479140333	4.30111524342422	5.99864255147584	2.77738985349514	3.97758760304407	-3.13	14051058.3366837	21.1153868585242	9.34383702880358	5.13869427770461	192.058404871597	15.3704401618127	22.725091105504	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	46.671399795323	48.0376740093005	11.7634063815174	27.5423703599129	9.53140013787187	73.244817157877	0	9.96795704189442	0	0	17.7433747492902	76.542994848471	0	5.74951183328391	15.3704401618127	16.5063310292065	5.74951183328391	34.5386656583998	22.9849343125234	4.79453718407182	0	5.563451491697	60.9342767292913	10.0452666274827	16.2926407409192	0	76.14	0	4.79453718407182	0	5.90717972935151	20.8642113820055	27.2169702337498	23.7401260595332	31.3849188534962	30.331835342308	20.6015342499071	27.9387427342651	5.13012085689454	13.4216974924878	21.6792072199045	8.44675012850463	1.63877722956649	1.12639857898801	14.488605152716	4.68033654626015	0	1.61032901690016	0.045454545454546	31	2	6	0	0	0	2	2	4	6	2	9	6	0	0	0	4	6.4022	127.8174	6.10237290870956
CHEMBL3765620	COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)c(OC)c1	13.5383890074998	-0.523322236393073	13.5383890074998	0.020128717174119	0.288455988671125	508.937	486.761	508.131361084	184	0	0.247985659869719	-0.496624039044393	0.496624039044393	0.247985659869719	0.972222222222222	1.77777777777778	2.5	35.4956925518758	10.1366322566645	2.13063070791441	-2.13254339212284	2.33546692474208	-2.09161769069707	6.30589085904673	-0.111408409714599	1.61986824417065	1461.83132122241	25.6561252916334	19.6342022599597	20.3901312059782	17.409748498464	10.6742691846502	11.0522336576594	7.47626922771004	7.88346935445065	5.25170847880645	5.54135494047102	3.45668323389883	3.63722586412757	-4.37	120419024.72362	24.7450424073842	10.9174635185726	5.4705969748918	211.237285465037	24.8441660694128	35.2109391934972	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	42.4742225176035	34.8458162246024	37.5561129298737	23.3955410931468	51.6796999857011	0	9.96795704189442	0	0	31.9629698318453	77.3375823757755	0	17.2485354998517	24.8441660694128	21.583050374877	17.2485354998517	11.6009398902325	37.2045293950785	4.79453718407182	5.8172208410459	5.563451491697	60.9342767292913	5.02263331374133	16.9789450389149	0	94.6	5.8172208410459	9.18495223174664	0	10.9298130430928	50.9075472508319	0	31.6458718597992	56.6938176001586	0	20.6015342499071	25.8115287516327	29.5573117559115	5.8961948901974	21.3158112255344	6.51524998818846	2.23736159158722	1.15874168803291	12.9224786729212	4.40586064043437	0	4.60210065830358	0.115384615384615	36	2	8	0	0	0	3	1	4	7	2	10	8	0	0	0	4	5.8436	137.9924	4.4145392704915
CHEMBL3763587	COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c(OC)c1	13.6575492001765	-0.525223621536217	13.6575492001765	0.022166193424882	0.238479832075988	565.001	538.793	564.157575832	206	0	0.24798566338456	-0.496624039044393	0.496624039044393	0.24798566338456	1.1	1.975	2.725	35.495692772072	10.1336433693078	2.20637954746	-2.17461906821609	2.35024507854422	-2.17620496627077	6.30590258550089	-0.111416095401043	1.46351623033132	1576.09993471146	28.0619026855692	21.7411211631728	22.4970501091913	19.4273865886691	12.3955700046992	12.7735344777084	8.87559477232936	9.28279489906997	6.2133365045666	6.50298296623116	4.17070157738725	4.35124420761599	-4.41	1408205901.53738	27.1680275226987	12.1868420337056	6.24381510579534	234.439825884205	29.5810290232129	41.3149055812455	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	42.4742225176035	41.2666378475285	43.6600793176221	28.1324040469468	51.6796999857011	0	9.96795704189442	0	12.5247880106743	38.0669362195936	77.3375823757755	0	17.2485354998517	24.8441660694128	21.583050374877	17.2485354998517	11.6009398902325	49.4124621705751	9.53140013787187	5.8172208410459	11.984273114623	60.9342767292913	5.02263331374133	16.9789450389149	0	103.83	5.8172208410459	9.18495223174664	0	17.0337794308411	64.1213111798578	6.42082162292601	24.5360743185216	56.6938176001586	0	20.6015342499071	30.5483917054327	35.9406978215994	5.9481651523325	21.7652244908405	6.62982233179156	2.24355697842474	1.17854428877985	13.0539746777489	5.01981047225171	1.04894446832034	3.1157037623549	0.206896551724138	40	2	9	0	1	1	3	1	4	8	2	11	9	0	1	1	5	6.0027	151.2924	5.55909091793478
CHEMBL3763790	COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c(OC)c1OC	13.6892119902178	-0.531294058743416	13.6892119902178	0.028999572814219	0.213050385919351	595.027	566.803	594.168140516	218	0	0.247985682757701	-0.492714589372304	0.492714589372304	0.247985682757701	1.04761904761905	1.88095238095238	2.5952380952381	35.4956928856216	10.1232143274855	2.21008402260084	-2.17538628204227	2.40247190469548	-2.17623838928031	6.30591463314905	-0.11141678204073	1.47469647097593	1644.4315289337	29.6392529547588	23.0720191844471	23.8279481304655	20.3929117460584	12.9305921712054	13.3085566442146	9.19126071366556	9.59846084040617	6.50732926755915	6.79697572922372	4.4702236956588	4.65076632588754	-4.61	3519297461.34471	28.9020550248285	12.9216070627798	6.31833745457901	245.918313228108	34.3178919770129	29.8158819146777	11.4990236665678	11.6566915626354	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	42.4742225176035	35.2002707790669	50.7698768588996	32.8692670007469	51.6796999857011	0	9.96795704189442	0	12.5247880106743	45.1767337608711	71.2712153073139	0	22.9980473331356	29.5810290232129	21.583050374877	22.9980473331356	11.6009398902325	56.5222597118527	9.53140013787187	5.8172208410459	11.984273114623	54.8679096608297	5.02263331374133	16.9789450389149	0	113.06	11.7244005703974	9.18495223174664	0	11.1265997014896	76.2916446360677	0	45.8654669423542	36.4078554491419	0	20.6015342499071	35.2852546592328	41.6213497558602	5.95809758201885	21.8973596584897	6.6051551918235	2.11110672041623	1.23891704040488	11.1883617873263	4.91832302395982	1.02642002593326	4.54602032487838	0.233333333333333	42	2	10	0	1	1	3	1	4	9	2	12	10	0	1	1	5	6.01130000000001	157.8444	5.11520463605102
CHEMBL3763360	COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1	13.6221576640686	-0.518390242146879	13.6221576640686	0.014416642215509	0.267888843112093	534.975	510.783	534.147011148	194	0	0.247983364322305	-0.496767824205316	0.496767824205316	0.247983364322305	1.15789473684211	2	2.73684210526316	35.4956926585579	10.139575265043	2.20524231655406	-2.17427901685734	2.34784034269315	-2.17612837341022	6.30589137257856	-0.111416060888911	1.45208371811027	1490.71665694368	26.4845524163796	20.4102231418986	21.1661520879171	18.4786981836853	11.8665309023368	12.244495375346	8.54087382176075	8.94807394850135	5.90138553044399	6.19103199210855	3.93603865142433	4.11658128165307	-4.21	571977277.999141	25.4400078671837	11.4530032494009	6.01403679771575	222.961338540301	24.8441660694128	35.5653937479616	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	23.7336740271557	48.0376740093005	29.6368192873699	36.5502817763445	23.3955410931468	51.6796999857011	0	9.96795704189442	0	12.5247880106743	30.957138678316	83.4039494442371	0	11.4990236665678	20.1073031156128	21.583050374877	11.4990236665678	11.6009398902325	42.3026646292976	9.53140013787187	5.8172208410459	11.984273114623	67.0006437977529	5.02263331374133	16.9789450389149	0	94.6	5.8172208410459	9.18495223174664	0	17.0337794308411	47.058836021593	17.7337849479069	24.5360743185216	31.3849188534962	24.2654682738464	20.6015342499071	25.8115287516327	30.4050773103669	5.93699163533583	21.5960121431973	6.65911225856565	2.43508600903383	0.792467987001771	15.1251625785872	5.15554630692985	1.07510764127423	1.59721390748525	0.178571428571429	38	2	8	0	1	1	3	1	4	7	2	10	8	0	1	1	5	5.9941	144.7404	5.64975198166584
CHEMBL4593440	COc1ccc(/C=C/C(=O)Nc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1	13.3859605281846	-0.496418360370739	13.3859605281846	0.012110348849444	0.355227282204278	454.914	438.786	454.066652652	156	0	0.248485446103453	-0.496767824205316	0.496767824205316	0.248485446103453	1.16129032258065	1.96774193548387	2.70967741935484	35.4956925962136	10.1748764379687	2.1111928444141	-2.06291104692665	2.34013973183711	-2.0545407631736	7.23037238692828	-0.111374393146262	1.4922711347564	1274.49245502294	21.7943179720676	16.2259539694958	17.798379496442	15.0123716884966	9.11375566786619	10.3082167218031	6.39692251327036	7.85632148133421	4.28290229168599	5.61898669285871	2.7656686013283	3.90491301138171	-3.49	14051058.3366837	20.7694803451131	9.11281341896904	4.98707311760351	185.920674047642	15.3704401618127	17.8940527490943	5.81786277783503	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	11.3367858779347	23.7336740271557	48.0376740093005	11.7634063815174	27.3501334657921	13.9218151855467	61.6438772676445	0	9.96795704189442	0	0	17.7433747492902	77.3375823757755	0	5.74951183328391	15.3704401618127	20.8967460768813	5.74951183328391	22.9377257681672	22.9849343125234	4.79453718407182	5.8172208410459	5.563451491697	60.9342767292913	5.02263331374133	16.2926407409192	0	76.14	5.8172208410459	9.18495223174664	0	10.9298130430928	22.0230317468227	16.01288324145	35.8728601964564	25.3185517850346	24.2654682738464	20.6015342499071	16.3378028440326	19.2528842506069	7.17197080919643	20.8096039472576	6.57969693908846	2.13940310450555	0.519708074780312	13.4515140653733	4.58572312562465	0	1.60060679467794	0.045454545454546	31	2	6	0	0	0	2	2	4	6	2	9	6	0	0	0	4	5.8879	122.7654	7
CHEMBL482039	COc1ccc(/C=C/C(=O)OC/C=C/c2ccc(OC)c(OC)c2)cc1	11.7306216636231	-0.404833771343962	11.7306216636231	0.180685076691119	0.530052500619597	354.402	332.226	354.146723804	136	0	0.330578106472271	-0.496767824205197	0.496767824205197	0.330578106472271	0.846153846153846	1.53846153846154	2.19230769230769	16.5324064068258	10.1606547984041	2.02199436997427	-2.0709163066319	2.27420893626003	-1.99393675075377	5.86687764286933	-0.135956700253614	1.83188944867383	775.488488117735	18.7778101141225	15.0992011945918	15.0992011945918	12.6557283030405	8.03438216981953	8.03438216981953	5.25332255836608	5.25332255836608	3.56738333222902	3.56738333222902	2.19832326354361	2.19832326354361	-3.21	728714.2010654	19.1192081600229	9.93451868892362	5.70154155417037	153.009473308833	18.9474518152002	12.3563937977968	11.4990236665678	0	0	5.96930528795185	0	4.79453718407182	0	0	24.2751213122187	47.5444114709082	6.07602010683388	21.3293926238326	23.741988999272	18.1213455016196	0	0	0	0	27.9362745883455	65.743512676293	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	33.9055798762974	9.53140013787187	0	11.126902983394	54.616609692899	0	12.1520402136678	0	53.99	5.96930528795185	4.79453718407182	0	6.60688196451292	11.4990236665678	16.8764148166779	6.07602010683388	33.4814328375004	48.5405895860652	0	18.9474518152002	20.6648953941433	0	11.7306216636231	0	1.81582766911189	1.67742797950291	12.9434533751051	6.70305647868779	0.180685076691119	4.78403236313485	0.190476190476191	26	0	5	0	0	0	2	0	2	5	0	5	8	0	0	0	2	3.9822	101.567	3.74232142513082
CHEMBL4227000	COc1ccc(/C=C/C(=O)c2c3[nH]c4ccccc4c3cc[n+]2Cc2ccccc2)cc1.[Br-]	13.49060909549	-0.047309906987486	13.49060909549	0	0.221936302713469	499.408	476.224	498.094290076	164	0	0.277150891832214	-1	1	0.277150891832214	0.909090909090909	1.63636363636364	2.39393939393939	79.9040004880345	10.085192102497	2.23846198548529	-2.04005057149451	2.26329082312895	-2.99600653403179	6.16409121959254	-0.688286492366144	2.59199635080538E-06	1438.08180334788	21.9156383156272	18.1637360068471	19.7497325459618	15.7246779882618	10.5601765722446	10.5601765722446	7.70784737827836	7.70784737827836	5.6635026027113	5.6635026027113	4.0486654564973	4.0486654564973	-3.7	38959521.5370127	22.492381792215	9.83897251934748	4.59062238367389	202.470577465448	26.7022923268735	11.2662125509002	12.7415999775257	0	11.4771729412134	0	4.79453718407182	0	4.56709964779136	0	66.73969079145	29.8385728039157	27.9189677067045	7.10979754127753	31.0799506377895	33.6651149173609	0	4.98397852094721	0	6.54475640591258	7.10979754127753	114.022833615152	0	5.74951183328391	26.2854134537177	0	5.74951183328391	0	17.8770210085897	6.54475640591258	0	21.6153681623143	97.2020026369095	0	27.881869970996	0	45.97	0	4.79453718407182	0	22.7646957984912	12.238684400761	38.68226468084	0	13.1858176481114	77.5036340108544	29.2494467947936	4.73686295380005	7.23648545563696	0	16.965454043111	2.1607909802629	4.60481313765127	0.741600189485603	28.046597466312	5.48985009338905	0.614676982669407	1.63973165148185	0.071428571428572	33	1	4	0	0	0	3	2	5	2	1	5	6	0	0	0	5	2.5656	127.9022	4.05403929642243
CHEMBL227779	COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	12.4136118984631	-0.161971188166624	12.4136118984631	0.161971188166624	0.573852689455027	328.364	308.204	328.13107374	126	0	0.202803223482964	-0.496767824205428	0.496767824205428	0.202803223482964	0.833333333333333	1.41666666666667	1.875	16.5302036522765	10.0745079966566	2.15176900457831	-2.12605700674856	2.37884664936264	-2.00113145549916	6.07136357868825	0.104212582922362	2.2625040488561	706.917521431874	17.526733258566	14.1600436058363	14.1600436058363	11.6212534604299	7.29036523396324	7.29036523396324	4.88475889941152	4.88475889941152	3.49220548050779	3.49220548050779	2.20650449176588	2.20650449176588	-2.95	261447.755108955	17.4045847666353	8.05777960193909	3.86940645354356	140.969192112224	18.9474518152002	5.74951183328391	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	18.2087542437571	35.9049398723773	5.563451491697	28.4391901651101	23.741988999272	11.8592650531988	0	0	0	0	28.4391901651101	53.6011255009975	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.2224351114751	0	0	15.9214401674658	42.4742225176035	0	6.07602010683388	0	53.99	0	4.79453718407182	0	5.78324494636494	22.8119869915487	11.3129633249809	27.4054127306665	25.3185517850346	24.2654682738464	0	18.9474518152002	20.88449488473	0	12.4136118984631	0	1.35264198580667	1.9444015944119	10.673485565127	3.24350883408919	0	6.15452190403885	0.210526315789474	24	0	5	0	0	0	2	0	2	5	0	5	7	0	0	0	2	3.6171	92.4565	5.10790539730952
CHEMBL590574	COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1B(O)O	12.5336476442429	-1.68137774457857	12.5336476442429	0.208226787041722	0.409793272022124	372.182	351.014	372.138033412	142	0	0.491768240978113	-0.497123905895105	0.497123905895105	0.491768240978113	0.888888888888889	1.48148148148148	1.96296296296296	16.5303822074213	9.78431798009836	2.17628853454454	-2.12689112047706	2.37891190579023	-2.3087086660586	6.593737919145	0.104209462879964	2.32988177217533	820.94207722948	19.9743270157587	15.5544707968362	15.5544707968362	12.9426206654758	8.01210481471904	8.01210481471904	5.48665572127111	5.48665572127111	3.90833208560896	3.90833208560896	2.54975720293151	2.54975720293151	-2.96506493506493	914466.589834424	20.3481063694373	9.11187825774859	4.607106440537	157.45026363311	28.9954969653322	5.74951183328391	17.2822686129328	5.74951183328391	0	7.11839233422436	4.79453718407182	0	0	0	18.2087542437571	29.8385728039157	11.0262547521118	28.4391901651101	33.790034149404	24.440460647838	0	0	0	0	28.4391901651101	47.5347584325359	0	22.9980473331356	24.410255075615	0	22.9980473331356	0	51.3888725958315	0	0	15.9214401674658	36.4078554491419	0	6.07602010683388	0	94.45	7.11839233422436	14.8425823342038	0	11.2460482067798	34.1249503165296	0	40.5815773404056	30.3414883806803	0	0	18.9474518152002	20.8181988012486	0	12.5336476442429	18.8502397957294	1.1770876462002	1.22130001151775	7.94486006651411	2.93737315759637	0	4.18395954361731	0.210526315789474	27	2	7	0	0	0	2	0	2	7	2	8	8	0	0	0	2	1.2969	102.2821	6.60205999132796
CHEMBL9941	COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O	12.4360396195515	-0.241147303057025	12.4360396195515	0.004523083338019	0.613411520500875	344.363	324.203	344.12598836	132	0	0.202803223482964	-0.504240214872632	0.504240214872632	0.202803223482964	0.88	1.48	1.96	16.5303400100943	10.072459846752	2.15316059390277	-2.12624124009334	2.37985211360912	-2.00125534961327	6.07168065089331	0.104210712620028	2.29674153200659	769.491593779143	18.396976746569	14.5299069321467	14.5299069321467	12.0319370629529	7.43063869837989	7.43063869837989	5.04288538747052	5.04288538747052	3.57931220180219	3.57931220180219	2.30216518969952	2.30216518969952	-3.15	373516.867025505	18.1924483717901	8.09856753473035	4.03484741622631	145.76342586442	24.0539792100409	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	12.1423871752955	35.9049398723773	5.563451491697	28.4391901651101	28.8485163941127	11.8592650531988	0	0	0	0	28.4391901651101	47.5347584325359	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	0	0	15.9214401674658	36.4078554491419	0	6.07602010683388	0	74.22	0	9.90106457891253	0	11.5327567796488	34.1249503165296	0	40.5815773404056	30.3414883806803	0	0	18.9474518152002	20.7160199842096	0	12.4360396195515	9.77712480189794	1.05794007726547	1.36068486187662	8.03500409943592	3.00656438964475	0	5.94395549945146	0.210526315789474	25	1	6	0	0	0	2	0	2	6	1	6	7	0	0	0	2	3.3227	94.1213	7.04575749056068
CHEMBL4228155	COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NCCCCNCCCN	12.8616876897375	-0.230175967787218	12.8616876897375	0.008004863077353	0.126950088867704	557.688	514.344	557.310100716	220	0	0.219625001018793	-0.492869252005181	0.492869252005181	0.219625001018793	0.8	1.475	2.125	16.53175662417	10.071959882541	2.1565122390953	-2.12854466985726	2.38081219785009	-2.25522002137308	6.07185393592944	-0.120826557553628	1.86372102744552	1079.70019854449	29.1667151711838	24.0476079986295	24.0476079986295	19.463788715531	13.4764171785255	13.4764171785255	8.92319918653957	8.92319918653957	6.0300039375061	6.0300039375061	3.85935255140136	3.85935255140136	-3.76	532950137.527612	32.4519384697742	18.513291266389	10.7801719096856	236.698237764366	40.0515594541751	0	28.7812922795006	11.6566915626354	0	0	9.58907436814364	0	0	0	12.1423871752955	81.2224955818191	18.5290295205356	35.046072129623	33.2733891371439	17.7664447825503	0	10.6335772080127	5.73366747716219	32.1041081146301	61.2250977532734	47.5347584325359	0	28.7475591664195	40.0515594541751	0	28.7475591664195	0	72.9155224289898	4.79453718407182	0	48.0255482820959	36.4078554491419	0	6.07602010683388	0	130.37	0	9.58907436814364	0	11.6904246757164	66.8490486803066	37.9154291723002	27.4054127306665	37.4512859219578	6.06636706846161	10.6335772080127	29.4179822461624	27.2970770708361	0	24.9651297461779	6.27025322195357	6.61777463885036	2.10172991234829	8.60256326573486	7.00707167441948	3.57103286375356	6.06736760592587	0.466666666666667	40	4	10	0	0	0	2	0	2	9	3	10	20	0	0	0	2	3.6109	155.9703	4.29242982390206
CHEMBL4227122	COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NCCCNCCCCN	12.8613139018781	-0.230622010174761	12.8613139018781	0.000635248564882	0.126950088867704	557.688	514.344	557.310100716	220	0	0.219625761320894	-0.492869252005181	0.492869252005181	0.219625761320894	0.8	1.5	2.15	16.5317566647289	10.0719607683084	2.15650569513383	-2.12856897214121	2.38080810292224	-2.27399196802823	6.07185399670126	-0.120816682033743	1.86372102744552	1079.70019854449	29.1667151711838	24.0476079986295	24.0476079986295	19.463788715531	13.4764171785255	13.4764171785255	8.92319918653957	8.92319918653957	6.0300039375061	6.0300039375061	3.86501639373112	3.86501639373112	-3.76	532950137.527612	32.4519384697742	18.513291266389	10.7801719096856	236.698237764366	40.0515594541751	0	28.7812922795006	11.6566915626354	0	0	9.58907436814364	0	0	0	12.1423871752955	81.2224955818191	18.5290295205356	35.046072129623	33.2733891371439	17.7664447825503	0	10.6335772080127	5.73366747716219	32.1041081146301	61.2250977532734	47.5347584325359	0	28.7475591664195	40.0515594541751	0	28.7475591664195	0	72.9155224289898	4.79453718407182	0	48.0255482820959	36.4078554491419	0	6.07602010683388	0	130.37	0	9.58907436814364	0	11.6904246757164	60.304292274394	44.4601855782127	27.4054127306665	37.4512859219578	6.06636706846161	10.6335772080127	29.4179822461624	27.2938601040977	0	24.9599727950532	6.27323533208749	6.62880795426622	2.09079435989283	8.59943059243367	7.06063548332963	3.52713204180684	6.06613133703242	0.466666666666667	40	4	10	0	0	0	2	0	2	9	3	10	20	0	0	0	2	3.6109	155.9703	4.09151498112135
CHEMBL2041864	COc1ccc(/C=C/C(=O)c2ccc(O)c3c2OC(C)(C)C3)cc1	12.5500220458554	-0.420739601775597	12.5500220458554	0.152992541152263	0.681794839645298	324.376	304.216	324.13615912	124	0	0.189094832937603	-0.507527978880103	0.507527978880103	0.189094832937603	1.20833333333333	1.91666666666667	2.58333333333333	16.5084820399541	9.97972346147804	2.34486070276864	-2.17194348089458	2.42201605320115	-2.24598886101824	6.08798480282018	0.102754878067715	1.8595267325941	801.133715922959	17.3196264773794	13.9978674015951	13.9978674015951	11.3929786291882	7.79819286041995	7.79819286041995	6.44920166406499	6.44920166406499	4.02504466975466	4.02504466975466	2.81368489926221	2.81368489926221	-2.75	285859.934077553	16.1199271592092	6.03904481665912	3.13126125576142	140.895446366274	14.5802533024408	22.8495863108354	5.78324494636494	0	0	0	4.79453718407182	0	0	0	18.2087542437571	49.7524142717586	11.984273114623	12.6732490329745	19.3747904865126	11.8592650531988	0	0	0	25.8693468332909	7.10979754127753	59.1645769926945	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	23.6006206934669	6.42082162292601	0	35.332366058544	42.4742225176035	0	6.07602010683388	0	55.76	5.60105081098369	9.90106457891253	0	11.5327567796488	23.2972364396039	11.3129633249809	6.07602010683388	25.3185517850346	38.1129426732277	0	9.4737259076001	10.9923907388155	0	12.5500220458554	10.0059003084468	1.65116422604341	1.27858345679591	10.60052194235	3.84895773917887	3.87676771110226	1.61235849807847	0.25	24	1	4	0	1	1	2	0	2	4	1	4	4	0	0	0	3	4.0104	92.8763	4.31515463835559
CHEMBL2041856	COc1ccc(/C=C/C(=O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C3)cc1	12.9701904257392	-0.385643466099104	12.9701904257392	0.097798676441804	0.357498863809946	414.501	388.293	414.183109312	158	0	0.189094834960085	-0.496767824205428	0.496767824205428	0.189094834960085	1.03225806451613	1.7741935483871	2.48387096774194	16.5129052711615	9.97781109545393	2.35126319755052	-2.17207280298241	2.43090074926942	-2.24660489098496	6.08823493398438	0.102752344717376	1.57050424653797	1096.08528346329	21.8467242148749	18.0527602236937	18.0527602236937	14.948621521854	10.3316223356129	10.3316223356129	8.20248571737845	8.20248571737845	5.24395386063853	5.24395386063853	3.67311789855043	3.67311789855043	-3.53	12819988.9953736	20.7310659669553	8.68315537584329	4.79887553106819	182.636794164045	14.2105888614001	29.4564682753483	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.5405895860652	55.3158657634556	11.984273114623	12.6732490329745	19.005126045472	11.8592650531988	0	0	0	32.4762287978039	7.10979754127753	95.0598638266996	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	18.4940932986262	13.0277035874389	0	40.895817550241	72.8060578599116	0	6.07602010683388	0	44.76	0	4.79453718407182	0	11.3842957573486	24.3406669124198	28.1893781416588	0	25.3282048234069	74.5111450839974	0	14.2105888614001	17.4370802785117	0	12.9701904257392	0	3.13647501615407	2.07171403747482	21.2522561304934	4.06988891411798	4.51709062516727	1.62863790567484	0.222222222222222	31	0	4	0	1	1	3	0	3	4	0	4	7	0	0	0	4	5.8838	121.9855	4.86966623150499
CHEMBL2041680	COc1ccc(/C=C/C(=O)c2ccc3c(c2OCc2ccccc2)CC(C)(C)O3)cc1	13.1021636432351	-0.325600061282903	13.1021636432351	0.105198281473083	0.357498863809946	414.501	388.293	414.183109312	158	0	0.189094558942177	-0.496767824205428	0.496767824205428	0.189094558942177	1.03225806451613	1.7741935483871	2.48387096774194	16.5123895244041	9.96867157303954	2.33952780089799	-2.1613478498163	2.4245552846017	-2.24318486016527	6.08739052285639	0.103839953191943	1.62392231305109	1096.08528346329	21.8467242148749	18.0527602236937	18.0527602236937	14.948621521854	10.331622335613	10.331622335613	8.20248571737845	8.20248571737845	5.24068383974479	5.24068383974479	3.69758788235933	3.69758788235933	-3.53	12715675.8616539	20.7310659669553	8.68315537584329	4.79887553106819	182.636794164045	14.2105888614001	29.4564682753483	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.5405895860652	55.3158657634556	11.984273114623	12.6732490329745	19.005126045472	11.8592650531988	0	0	0	32.4762287978039	7.10979754127753	95.0598638266996	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	18.4940932986262	13.0277035874389	0	40.895817550241	72.8060578599116	0	6.07602010683388	0	44.76	0	4.79453718407182	0	11.3842957573486	24.3406669124198	28.1893781416588	0	25.3282048234069	74.5111450839974	0	14.2105888614001	17.4464781447943	0	13.1021636432351	0	3.13491334750751	2.06273341538566	21.1619068517774	4.07544445655101	4.47053195301957	1.62916152106281	0.222222222222222	31	0	4	0	1	1	3	0	3	4	0	4	7	0	0	0	4	5.88380000000001	121.9855	4.31069114087638
CHEMBL551878	COc1ccc(/C=C/C(O)=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1O	12.1265668445345	-0.267220733845012	12.1265668445345	0.014694735096903	0.394733377551291	368.473	340.249	368.198759376	144	0	0.181826948688213	-0.507819387799252	0.507819387799252	0.181826948688213	1.22222222222222	1.96296296296296	2.59259259259259	16.4740307133375	9.72444246263444	2.26008634554551	-2.32368046444753	2.40164959464958	-2.187221648162	5.99696734607848	-0.110077354858071	2.06779861695332	822.78014491669	20.026733258566	16.4510462690043	16.4510462690043	12.7243825353662	9.10756830356236	9.10756830356236	7.50096703202104	7.50096703202104	4.89632806203762	4.89632806203762	3.41008135444691	3.41008135444691	-2.75	662003.675460738	20.5605577884521	8.75925089179548	5.61265829128938	160.734710615916	14.9499177434815	5.75916487165618	17.2822686129328	0	0	0	4.79453718407182	0	0	0	37.6389862115799	67.0225229102227	6.07602010683388	7.10979754127753	19.7444549275533	11.8592650531988	0	0	5.41499046939678	40.0336764678499	7.10979754127753	64.9720070562121	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	23.1060972773239	4.79453718407182	5.41499046939678	45.5971279595469	59.4085555645151	0	6.07602010683388	0	66.76	0	15.0075919737532	0	22.7069121207018	11.3129633249809	12.841643245852	48.9712556133053	18.2087542437571	6.07602010683388	20.7712115990719	4.73686295380005	4.98635891464667	0	12.1265668445345	19.7189123527716	3.28162226577648	-0.020092857026166	4.88973533545795	10.9515403749095	6.50559413202145	1.47642930357465	0.347826086956522	27	2	4	1	0	1	1	0	1	4	2	4	6	0	0	0	2	5.50780000000001	108.8836	4.41680122603138
CHEMBL558066	COc1ccc(/C=C/C(O)=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cn1	12.1001059391847	-0.234556124791514	12.1001059391847	0.089425662686465	0.433844250932611	353.462	326.246	353.199093724	138	0	0.212408135693444	-0.507819380267596	0.507819380267596	0.212408135693444	1.26923076923077	2.03846153846154	2.65384615384615	16.4726540538588	9.72444258165249	2.25995890604035	-2.32368008064596	2.40121589527186	-2.18722145567013	5.99687462873493	-0.110076639243617	2.03331136945581	765.082028289352	19.1564897705629	15.9510462690043	15.9510462690043	12.3136989328432	8.82709205871471	8.82709205871471	7.20357484130256	7.20357484130256	4.66177915603216	4.66177915603216	3.21046941237854	3.21046941237854	-2.62	463458.358684484	19.7014081661632	8.65493357780356	5.44607265646982	155.160124844666	9.84339034864076	5.75916487165618	5.78324494636494	5.87998833643537	0	0	4.79453718407182	4.98397852094721	0	0	25.4965990362844	67.032175948595	18.3392307469086	7.10979754127753	14.6379275327126	11.8592650531988	0	4.98397852094721	5.41499046939678	40.0336764678499	7.10979754127753	65.1024835593635	0	5.87998833643537	4.73686295380005	0	5.87998833643537	0	22.9835484034304	4.79453718407182	5.41499046939678	45.5971279595469	59.5390320676665	0	6.07602010683388	0	59.42	0	9.90106457891253	0	16.9574002874179	5.87998833643537	18.405094737549	35.7950910035662	25.4490282881861	12.1423871752955	25.7551901200191	4.73686295380005	4.99446076649852	0	16.1802473236124	9.93577361268581	3.45860977580595	0.197423502191201	3.54965512570304	12.8375839404977	6.54314998276412	1.55309597024131	0.363636363636364	26	1	4	1	0	1	0	1	1	4	1	4	6	0	0	0	2	5.19720000000001	105.0138	4.28232949699774
CHEMBL4061291	COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC(=O)C(C)(CO)CO)c(OC)c2)cc1OC	12.268052136885	-1.46008758465544	12.268052136885	0.094390188818965	0.132500568445398	498.528	468.288	498.18898254	192	0	0.32152175574461	-0.50781938779296	0.50781938779296	0.32152175574461	0.805555555555556	1.30555555555556	1.83333333333333	16.5569064489507	9.93288006656304	2.34294515277225	-2.22148981471756	2.30882441421139	-2.38322062158412	6.02160094552554	-0.149597019066814	2.0920769783942	1157.82945158134	26.7169677028779	20.556197052742	20.556197052742	17.186750814763	10.841568216646	10.841568216646	7.92936352381977	7.92936352381977	5.16541807798231	5.16541807798231	2.83275593164124	2.83275593164124	-4.08	58682697.2787476	28.1593223972397	13.1268011023565	7.45935128659076	209.05374631966	34.2670339997223	11.174155341053	28.7812922795006	0	0	5.96930528795185	9.58907436814364	0	0	0	24.284774350591	54.4681486705988	6.07602010683388	34.5431565528584	43.856108367866	23.9045904479846	0	0	5.41499046939678	6.92373719969062	34.5431565528584	71.5123305863215	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	61.6152889716973	9.58907436814364	5.41499046939678	18.0506401830846	60.3854276029275	0	12.1520402136678	0	131.75	30.3813046327394	24.9086565526658	0	17.258188538224	17.0624751582648	11.6394715985309	52.5475572124865	36.4078554491419	0	0	18.9474518152002	20.9322271004502	0	24.4919418417864	28.7768105500482	-0.152119995208281	-0.091141494745813	9.82902822073978	6.82443971506855	0.199751881553652	4.43906218030731	0.259259259259259	36	3	9	0	0	0	2	0	2	9	3	9	12	0	0	0	2	3.3463	134.2404	5.11690664142431
CHEMBL4079964	COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC)c(OC(=O)C(C)(CO)CO)c2)cc1O	12.3460451528773	-1.49283339733414	12.3460451528773	0.045639666721207	0.12439064811678	484.501	456.277	484.173332476	186	0	0.321522098177497	-0.507819387792967	0.507819387792967	0.321522098177497	0.885714285714286	1.45714285714286	2.02857142857143	16.5566081887696	9.9327502985806	2.34332901608325	-2.22218005063544	2.30828591853792	-2.38334801254175	6.02168940339894	-0.149597762973636	2.12656703547407	1141.50662216532	26.0098609216914	19.5951623577781	19.5951623577781	16.6487460123023	10.4528025787002	10.4528025787002	7.74622901952268	7.74622901952268	4.96073006963651	4.96073006963651	2.69151424915049	2.69151424915049	-4.08	33908032.9997878	27.1667007116789	12.4016271769185	7.45861330615369	202.369492727953	34.636698440763	11.174155341053	28.7812922795006	0	0	5.96930528795185	9.58907436814364	0	0	0	24.284774350591	54.4681486705988	6.07602010683388	27.4333590115809	44.2257728089066	23.9045904479846	0	0	5.41499046939678	6.92373719969062	27.4333590115809	71.5123305863215	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	59.6120188252605	9.58907436814364	5.41499046939678	18.0506401830846	60.3854276029275	0	12.1520402136678	0	142.75	30.3813046327394	30.0151839475065	0	23.0077003715079	16.8764148166779	6.07602010683388	63.646513914966	18.1991012053848	0	0	14.2105888614001	15.4468606368746	0	24.537548638786	38.5508121091339	-0.410579021453702	-1.10485009190653	9.28825977082883	6.48439846041104	0.139028715247783	2.81852078207807	0.230769230769231	35	4	9	0	0	0	2	0	2	9	4	9	11	0	0	0	2	3.0433	129.3532	5.6345120151091
CHEMBL479896	COc1ccc(/C=C/COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC	11.9770588959234	-0.4715618514649	11.9770588959234	0.131719027308404	0.429766095376034	414.454	388.246	414.167853172	160	0	0.330578142613275	-0.492869564909681	0.492869564909681	0.330578142613275	0.733333333333333	1.33333333333333	1.9	16.5369602120211	10.1415825977582	2.11821268817158	-2.12289900826699	2.38041994619167	-1.99881826112847	5.87086599524786	-0.13595835745256	1.96204360957498	890.757905255296	21.9325106525018	17.7609972371402	17.7609972371402	14.553105113008	9.09246037454446	9.09246037454446	5.9388360751501	5.9388360751501	4.13863805762159	4.13863805762159	2.68089381670547	2.68089381670547	-3.61	4450586.07499005	22.6767455750181	11.4057064611257	5.94153728132465	175.96644799664	28.4211777228003	6.60688196451292	22.9980473331356	5.74951183328391	0	5.96930528795185	0	4.79453718407182	0	0	12.1423871752955	47.5444114709082	6.07602010683388	35.5489877063877	33.2157149068721	18.1213455016196	0	0	0	0	42.1558696709006	53.6107785393698	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	48.1251749588524	9.53140013787187	0	11.126902983394	42.4838755559758	0	12.1520402136678	0	72.45	5.96930528795185	4.79453718407182	0	6.60688196451292	34.3110106581165	5.563451491697	27.4054127306665	38.504369433146	24.2751213122187	0	28.4211777228003	31.5334892837538	0	11.9770588959234	0	1.6101703155874	2.30010550112884	9.00038720322333	6.5281602095996	0.131719027308404	7.75224289680849	0.260869565217391	30	0	7	0	0	0	2	0	2	7	0	7	10	0	0	0	2	3.9994	114.671	4.09691001300806
CHEMBL481238	COc1ccc(/C=C/COC(=O)/C=C/c2ccc(O)cc2)cc1	11.5693199257052	-0.419022300150546	11.5693199257052	0.188329297641506	0.653128574523336	310.349	292.205	310.120509056	118	0	0.330578106472141	-0.507966250779557	0.507966250779557	0.330578106472141	1	1.60869565217391	2.26086956521739	16.5317768112588	10.1762504785758	1.95383343865005	-1.99480890669481	2.12265604638645	-1.99276974511273	5.86672905129453	-0.135956261705794	1.77032210832718	682.314481515803	16.4933530637463	12.8072684783536	12.8072684783536	11.169035095596	7.11657742951126	7.11657742951126	4.73043405012971	4.73043405012971	3.05287477720532	3.05287477720532	1.82727442881473	1.82727442881473	-3.01	168865.781659616	16.3620549339382	8.43687320554688	5.70779767198425	134.846732373222	14.5802533024408	18.1059056310807	0	0	0	5.96930528795185	0	4.79453718407182	0	0	30.3414883806803	47.5444114709082	6.07602010683388	7.10979754127753	19.3747904865126	18.1213455016196	0	0	0	0	13.7166795057905	71.8098797447546	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	24.792512188583	9.53140013787187	0	11.126902983394	60.6829767613606	0	12.1520402136678	0	55.76	5.96930528795185	9.90106457891253	0	12.3563937977968	0	16.8764148166779	6.07602010683388	43.5273060287917	30.3414883806803	0	9.4737259076001	10.1487360671008	0	11.5693199257052	9.1702979897012	1.81482338599721	0.568330783008408	14.1096106756507	6.63201749248827	0.199186875367432	1.62101013831413	0.105263157894737	23	1	4	0	0	0	2	0	2	4	1	4	6	0	0	0	2	3.6706	90.1278	4.05551732784983
CHEMBL482038	COc1ccc(/C=C/COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	11.8538402797733	-0.438197811404431	11.8538402797733	0.156202051999762	0.481171886279763	384.428	360.236	384.157288488	148	0	0.33057812453675	-0.492869564909681	0.492869564909681	0.33057812453675	0.75	1.25	1.75	16.5330778971437	10.1577632124096	2.03970147104564	-2.07344988008116	2.28404180338532	-1.99542442733436	5.86853927191882	-0.135957514846305	1.88600421184812	854.100637057406	20.3551603833121	16.430099215866	16.430099215866	13.6044167080243	8.56342127218199	8.56342127218199	5.59458355072217	5.59458355072217	3.85917806186923	3.85917806186923	2.43978355229055	2.43978355229055	-3.41	1802815.74810333	20.8965138312228	10.6694097713164	5.80505361820701	164.487960652737	23.6843147690002	6.60688196451292	22.9980473331356	0	0	5.96930528795185	0	4.79453718407182	0	0	18.2087542437571	47.5444114709082	6.07602010683388	28.4391901651101	28.4788519530721	18.1213455016196	0	0	0	0	35.0460721296231	59.6771456078314	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	41.0153774175749	9.53140013787187	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	63.22	5.96930528795185	4.79453718407182	0	6.60688196451292	22.9980473331356	11.126902983394	6.07602010683388	52.7239645157011	30.3414883806803	0	23.6843147690002	26.0366923389486	0	11.8538402797733	0	1.71299899234964	2.0796463699455	10.9152073262012	6.6156083441437	0.156202051999762	6.29647096330501	0.227272727272727	28	0	6	0	0	0	2	0	2	6	0	6	9	0	0	0	2	3.9908	108.119	4.03621217265444
CHEMBL480084	COc1ccc(/C=C/COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC	11.6991401821416	-0.508968287804867	11.6991401821416	0.004605438753051	0.303627989879207	369.373	350.221	369.121237328	140	0	0.330578106587703	-0.492869564909681	0.492869564909681	0.330578106587703	1	1.66666666666667	2.2962962962963	16.6284634201604	10.1603379265753	2.03542434130917	-2.07087471854164	2.27428074303973	-1.99427027676923	5.8671406529087	-0.384441287336405	1.84524823345648	855.2756999055	19.6480536021256	14.9546630805556	14.9546630805556	13.0284071031027	8.01076490354383	8.01076490354383	5.32880482757084	5.32880482757084	3.55548801752342	3.55548801752342	2.19045084145171	2.19045084145171	-3.61	1029661.85895814	19.7112791455508	9.76458447004853	5.99952107865307	156.18396168743	14.2105888614001	6.60688196451292	11.4990236665678	0	5.68738627468356	5.96930528795185	10.1143182687656	4.79453718407182	0	0	12.1423871752955	47.5444114709082	18.2087542437571	19.1429061313727	23.9284370942896	23.8087317763032	0	0	0	0	20.826477047068	75.8578309450586	0	11.4990236665678	9.4737259076001	5.68738627468356	11.4990236665678	0	31.7190933838375	9.53140013787187	10.1143182687656	11.126902983394	54.616609692899	0	12.1520402136678	0	87.9	10.8926163367695	14.9088554528374	0	12.2942682391965	17.0624751582648	5.563451491697	24.284774350591	44.5707365016077	12.1327341369232	0	14.2105888614001	15.4678385743589	0	21.8086573412937	10.5891828077484	1.54033984453139	0.741156733318184	11.3083081086651	6.30920107640332	0.108908217186988	3.12640729649406	0.15	27	0	7	0	0	0	2	0	2	6	0	7	8	0	0	0	2	3.8818	101.6694	3.67366413907125
CHEMBL3402174	COc1ccc(/C=C/c2cc(C)n[nH]2)cc1	5.09501896997703	0.869939557613169	5.09501896997703	0.869939557613169	0.852639996894453	214.268	200.156	214.110613068	82	0	0.118400592558978	-0.496767824205539	0.496767824205539	0.118400592558978	1.1875	1.9375	2.5	16.4652567933216	10.1647061434984	1.92485111531988	-1.98087978687548	2.13025503933667	-1.80852496304708	5.67733802016055	0.414537035030451	2.10812909377959	482.888630684019	11.380468888624	9.3969137702912	9.3969137702912	7.77518824547867	5.11898710795426	5.11898710795426	3.57116061582135	3.57116061582135	2.29688743334033	2.29688743334033	1.4287268414254	1.4287268414254	-2.03	7002.82779527899	10.486553034816	4.65985225459622	2.50709815617457	94.7694699508356	4.73686295380005	5.74951183328391	0	0	0	0	5.09868180830104	0	5.09868180830104	0	18.2087542437571	36.7623100036063	0	18.4976535309745	4.73686295380005	12.1520402136678	0	10.1973636166021	0	6.92373719969062	7.10979754127753	47.283142823702	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.3071611578796	0	6.92373719969062	16.9513074813939	30.331835342308	0	12.1520402136678	0	37.91	0	0	0	0	0	22.7008193146778	0	7.10979754127753	49.4076127556664	10.1973636166021	4.73686295380005	5.09501896997703	0	0	6.99676390116551	3.1349555857569	0.869939557613169	9.90962632275132	4.03591553287982	1.95954491576245	1.66490188076047	0.153846153846154	16	1	3	0	0	0	1	1	2	2	1	3	3	0	0	0	2	2.89712	65.2467	5.05060999335509
CHEMBL3402173	COc1ccc(/C=C/c2cc(C)n[nH]2)cc1OC	5.25398775405224	0.722630805408584	5.25398775405224	0.722630805408584	0.899119838171207	244.294	228.166	244.121177752	94	0	0.160809467833442	-0.492869564897828	0.492869564897828	0.160809467833442	1.05555555555556	1.83333333333333	2.44444444444444	16.5077515919798	10.149131972726	2.02107729675311	-2.06935539519266	2.27662998686	-1.89837154301563	5.69125258025276	0.354655453668856	2.21217411192778	558.671676654257	12.9578191578136	10.7278117915654	10.7278117915654	8.72387665046241	5.64802621031672	5.64802621031672	3.91242160817744	3.91242160817744	2.58868216298054	2.58868216298054	1.67018713017235	1.67018713017235	-2.23	17537.9453371925	12.2328192505215	5.40159868143542	2.71291390166808	106.247957294739	9.4737259076001	0	11.4990236665678	0	0	0	5.09868180830104	0	5.09868180830104	0	12.1423871752955	36.7623100036063	0	25.607451072252	9.4737259076001	12.1520402136678	0	10.1973636166021	0	6.92373719969062	14.2195950825551	41.2167757552404	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	24.4169586991571	0	6.92373719969062	16.9513074813939	24.2654682738464	0	12.1520402136678	0	47.14	0	0	0	0	0	28.4503311479617	0	14.2195950825551	43.3412456872048	10.1973636166021	9.4737259076001	10.4460437610663	0	0	7.00314995558728	2.98995317121084	1.45136665931805	7.77143636621315	3.96841553287982	1.9486601420999	3.254307744958	0.214285714285714	18	1	4	0	0	0	1	1	2	3	1	4	4	0	0	0	2	2.90572	71.7987	4.89962945488244
CHEMBL485636	COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	12.8209276581003	0.073675726463425	12.8209276581003	0.073675726463425	0.68832247724342	380.44	356.248	380.162373868	146	0	0.184551534168303	-0.492869564886869	0.492869564886869	0.184551534168303	0.642857142857143	1.03571428571429	1.39285714285714	16.5121965219041	10.0587588957061	2.22914533572976	-2.08023090247136	2.33666720574834	-1.96339187983385	6.15171852947068	-0.11103773876022	1.84664688936592	864.504023866203	20.0956473593183	16.5742571682094	16.5742571682094	13.5875799556187	8.99148895100608	8.99148895100608	6.39711755811242	6.39711755811242	4.74396651930664	4.74396651930664	3.26561502611721	3.26561502611721	-3.21	2616821.03287379	19.5487946063008	8.65225496103486	4.03428860577761	164.733526384097	18.9474518152002	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	12.1327341369232	60.3860547167602	11.1462090601385	28.4391901651101	23.741988999272	17.9352851600327	0	0	0	12.841643245852	28.4391901651101	58.6713144543022	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.2224351114751	4.79453718407182	0	23.968546229246	47.5444114709082	0	12.1520402136678	0	53.99	0	4.79453718407182	0	5.78324494636494	35.8396905789876	22.2731120435325	0	28.4391901651101	48.5502426244374	0	18.9474518152002	21.1931641165073	0	12.8209276581003	0	3.40243200532432	2.68446408517934	11.2457790208603	5.26198234231964	0	6.39125077170877	0.260869565217391	28	0	5	1	0	1	2	0	2	5	0	5	6	1	0	1	3	4.5509	109.287	5.03151705144607
CHEMBL2035949	COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	13.1385533194759	-0.015114900898631	13.1385533194759	0.015114900898631	0.557009232984169	440.492	412.268	440.183503236	170	0	0.203393296628569	-0.492714589361013	0.492714589361013	0.203393296628569	0.5625	0.9375	1.25	16.5366363285135	10.0450342204524	2.25385691354084	-2.14259494864636	2.43141944665996	-1.99629791536702	6.15487339963092	-0.111037711554227	1.98593751064513	982.945484537222	23.2503478976975	19.2360532107579	19.2360532107579	15.5186302703974	10.0615332840184	10.0615332840184	7.0153693572099	7.0153693572099	5.37571885795049	5.37571885795049	3.82961398655933	3.82961398655933	-3.61	16690018.0072263	23.0615268147839	10.1319144107526	4.23373127080532	187.690501071904	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	49.2591517333662	22.2731120435325	42.6587852476652	33.2157149068721	17.9352851600327	0	0	0	12.841643245852	42.6587852476652	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	23.968546229246	35.411677333985	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	58.484923305694	11.126902983394	0	54.7915193845884	24.284774350591	0	28.4211777228003	32.6309110902578	0	13.1385533194759	0	2.88826050956552	3.11849010415652	7.27373131314343	4.93169511631813	0	9.35169188041599	0.32	32	0	7	1	0	1	2	0	2	7	0	7	8	1	0	1	3	4.5681	122.391	4.72792621249999
CHEMBL509621	COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3)C2=O)cc1	12.5744904258	0.140403806584362	12.5744904258	0.140403806584362	0.776259362244697	320.388	300.228	320.1412445	122	0	0.184551498336312	-0.496767824195114	0.496767824195114	0.184551498336312	0.708333333333333	1.08333333333333	1.41666666666667	16.4675403541187	10.0646624861528	2.22339164303181	-2.01110337813437	2.29650200035097	-1.9526677035197	6.15117326914116	-0.111036328068939	1.77559660759911	713.338499444516	16.9409468209391	13.9124611256609	13.9124611256609	11.6902031456512	7.93341074628116	7.93341074628116	5.71459557340026	5.71459557340026	4.16037706002622	4.16037706002622	2.78070009390876	2.78070009390876	-2.81	428589.282402638	16.0620915637567	7.175370240247	3.56714959038393	141.77655169629	9.4737259076001	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	60.3860547167602	11.1462090601385	14.2195950825551	14.2682630916719	17.9352851600327	0	0	0	12.841643245852	14.2195950825551	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	20.00284002892	4.79453718407182	0	23.968546229246	59.6771456078314	0	12.1520402136678	0	35.53	0	4.79453718407182	0	5.78324494636494	0	46.6137789559524	0	14.2195950825551	60.6829767613606	0	9.4737259076001	10.3090842731905	0	12.5744904258	0	3.75884442497538	1.77001319714704	15.4611930279466	5.50691541740153	0	3.28612590020576	0.190476190476191	24	0	3	1	0	1	2	0	2	3	0	3	4	1	0	1	3	4.5337	96.183	4.58821199545613
CHEMBL472887	COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	13.0409276581003	0.084092393130092	13.0409276581003	0.084092393130092	0.649688552801381	394.467	368.259	394.178023932	152	0	0.18452828622387	-0.492869564886869	0.492869564886869	0.18452828622387	0.655172413793103	1.06896551724138	1.44827586206897	16.5122000301811	9.86525374541157	2.20621957051272	-2.17041785563787	2.32891790362436	-2.1187830960226	6.13536600366825	-0.112370483397128	1.88505916794197	880.238534637772	20.8027541405049	17.281363949396	17.281363949396	14.0875799556187	9.49148895100608	9.49148895100608	6.7506709487057	6.7506709487057	4.97251990989992	4.97251990989992	3.46556664699669	3.46556664699669	-3.21	3713058.86460331	20.5223600213963	9.32450640578186	4.62021146130409	171.098468498494	18.9474518152002	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	12.1327341369232	66.8068763396862	11.1462090601385	28.4391901651101	23.741988999272	17.9352851600327	0	0	0	19.262464868778	28.4391901651101	58.6713144543022	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.2224351114751	4.79453718407182	0	30.389367852172	47.5444114709082	0	12.1520402136678	0	53.99	0	4.79453718407182	0	5.78324494636494	22.9980473331356	41.5355769123106	0	28.4391901651101	48.5502426244374	0	18.9474518152002	21.2825468325567	0	13.0409276581003	0	3.43252459791691	2.70420431151679	11.3022203473909	6.32806101799969	0	6.40951523451869	0.291666666666667	29	0	5	1	0	1	2	0	2	5	0	5	6	1	0	1	3	4.941	113.904	5.2839966563652
CHEMBL1314028	COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	13.3585533194759	-0.004698234231964	13.3585533194759	0.004698234231964	0.522257738422405	454.519	424.279	454.1991533	176	0	0.203393296622426	-0.492714589361013	0.492714589361013	0.203393296622426	0.575757575757576	0.96969696969697	1.3030303030303	16.536641295566	9.86285518124362	2.23591064434896	-2.19159310147967	2.42804688964029	-2.12284318895353	6.13873419280441	-0.112370422618006	2.02427290737407	999.033365884415	23.9574546788841	19.9431599919444	19.9431599919444	16.0186302703974	10.5615332840184	10.5615332840184	7.36892274780317	7.36892274780317	5.60427224854377	5.60427224854377	4.02956560743881	4.02956560743881	-3.61	23702313.5404886	24.0407349146547	10.8088419617817	4.76878038831018	194.055443186301	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	55.6799733562922	22.2731120435325	42.6587852476652	33.2157149068721	17.9352851600327	0	0	0	19.262464868778	42.6587852476652	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	48.4420301940301	4.79453718407182	0	30.389367852172	35.411677333985	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	58.484923305694	17.54772460632	0	54.7915193845884	24.284774350591	0	28.4211777228003	32.7827938063072	0	13.3585533194759	0	2.91835310215812	3.14503305158241	7.30976447640874	5.9365335551627	0	9.38230202223825	0.346153846153846	33	0	7	1	0	1	2	0	2	7	0	7	8	1	0	1	3	4.95820000000001	127.008	5.08512818245995
CHEMBL482410	COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1	12.7944904258	0.150820473251029	12.7944904258	0.150820473251029	0.744263294368743	334.415	312.239	334.156894564	128	0	0.184528250395366	-0.496767824195114	0.496767824195114	0.184528250395366	0.72	1.12	1.48	16.4675421924309	9.86592971991616	2.19923444590934	-2.1641944525393	2.28329887559324	-2.11787712921119	6.13477803324796	-0.112369035151262	1.81294397574242	728.670906019573	17.6480536021256	14.6195679068475	14.6195679068475	12.1902031456512	8.43341074628116	8.43341074628116	6.06814896399353	6.06814896399353	4.38893045061949	4.38893045061949	2.98065171478824	2.98065171478824	-2.81	606913.627496524	17.0273663027695	7.84131841549576	4.18325653416488	148.141493810687	9.4737259076001	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	66.8068763396862	11.1462090601385	14.2195950825551	14.2682630916719	17.9352851600327	0	0	0	19.262464868778	14.2195950825551	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	20.00284002892	4.79453718407182	0	30.389367852172	59.6771456078314	0	12.1520402136678	0	35.53	0	4.79453718407182	0	5.78324494636494	0	53.0346005788784	0	14.2195950825551	60.6829767613606	0	9.4737259076001	10.3490842731905	0	12.7944904258	0	3.78893701756797	1.78454509015115	15.5332593544772	6.62196014246429	0	3.29439036301568	0.227272727272727	25	0	3	1	0	1	2	0	2	3	0	3	4	1	0	1	3	4.9238	100.8	4.90833304240432
CHEMBL3740373	COc1ccc(/C=C2\CCc3c(cc(OC)c(OC)c3OC)C2=O)cc1	13.0352322688335	-0.012665632611069	13.0352322688335	0.012665632611069	0.761605925430315	354.402	332.226	354.146723804	136	0	0.203098306494294	-0.496767824195114	0.496767824195114	0.203098306494294	0.846153846153846	1.53846153846154	2.11538461538462	16.5304833213541	9.84629813991974	2.28905657809184	-2.22976793305441	2.44761292126528	-2.15873916835598	6.13646910638068	0.102072225676819	2.02665002456054	849.695425563711	18.6814337969452	15.4195566298302	15.4195566298302	12.6212534604299	8.33678841262683	8.33678841262683	5.94329744807238	5.94329744807238	4.57013548691411	4.57013548691411	3.25182350325937	3.25182350325937	-2.95	875336.844034171	17.8596382086127	7.51799886888491	3.12348472474833	152.693245187488	18.9474518152002	5.74951183328391	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	12.1327341369232	42.6802160497677	16.7000075134633	28.4391901651101	23.741988999272	11.8592650531988	0	0	0	12.841643245852	28.4391901651101	52.5952943474683	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.2224351114751	6.42082162292601	0	27.9057132820888	35.9049398723773	0	6.07602010683388	0	53.99	0	4.79453718407182	0	5.78324494636494	35.6536302374007	22.4495193467472	0	34.5055572335717	30.3414883806803	0	18.9474518152002	21.4840246781288	0	13.0352322688335	0	3.18937412632128	2.34753160721949	9.36389320349097	3.26804807571177	0	6.3118960402942	0.285714285714286	26	0	5	1	0	1	2	0	2	5	0	5	5	0	0	0	3	3.9335	99.7205000000001	4.70774392864352
CHEMBL3739678	COc1ccc(/C=C2\CCc3c(cc(OC)c(OC)c3OC)C2=O)cc1F	13.9355016543519	-0.468904259821467	13.9355016543519	0.132658074032082	0.740744729352198	372.392	351.224	372.137301992	142	0	0.203098306494294	-0.493686966535942	0.493686966535942	0.203098306494294	0.888888888888889	1.59259259259259	2.18518518518519	19.1422596314404	9.84615295108924	2.29009066349925	-2.22991010248477	2.44802804135768	-2.15904604642743	6.13651577158523	0.102070853253676	2.0449674034665	917.273365534214	19.5516772849483	15.7201708336498	15.7201708336498	13.0319370629529	8.44243731579811	8.44243731579811	6.06412115575311	6.06412115575311	4.63018399948469	4.63018399948469	3.32410138895937	3.32410138895937	-3.02	1249465.61910326	18.7616458565569	7.69653909474264	3.34619711973043	156.858780590415	18.9474518152002	0	28.8490012872625	5.74951183328391	0	0	4.79453718407182	4.39041504767482	0	0	6.06636706846161	42.6802160497677	16.7000075134633	28.4391901651101	28.1324040469468	11.8592650531988	0	0	0	12.841643245852	28.4391901651101	52.3461481200526	0	22.9980473331356	18.9474518152002	4.39041504767482	22.9980473331356	0	34.2224351114751	6.42082162292601	5.8172208410459	27.9057132820888	29.8385728039157	0	6.07602010683388	0	53.99	5.8172208410459	9.18495223174664	0	11.5327567796488	46.790186259167	5.563451491697	34.5055572335717	24.2751213122187	0	0	18.9474518152002	35.0791046918319	0	13.0264099899219	0	2.5028486581093	0.97082005715206	6.27503790308083	2.8307278281683	0	5.98171753840242	0.285714285714286	27	0	5	1	0	1	2	0	2	5	0	6	5	0	0	0	3	4.0726	99.6785000000001	4.55909091793478
CHEMBL2036333	COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	13.2785533194759	-0.129698234231964	13.2785533194759	0.129698234231964	0.555067858337319	456.491	428.267	456.178417856	176	0	0.2033933091622	-0.492714589360828	0.492714589360828	0.2033933091622	0.606060606060606	1	1.33333333333333	16.5372509444946	9.96775856378979	2.24165644919865	-2.19521040879366	2.42019476344672	-2.21613862106181	6.1417327739078	-0.114150837664205	2.02427290737407	1000.79987826612	23.9574546788841	19.6443015012218	19.6443015012218	16.0186302703974	10.138883553208	10.138883553208	7.00816863703664	7.00816863703664	5.22717210255168	5.22717210255168	3.67424870055117	3.67424870055117	-3.65	23702313.5404886	24.0015418603054	10.7815319998627	4.75354051542863	192.804046301411	33.1580406766003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	0	0	0	36.4175084875142	22.2731120435325	55.872549176691	37.9525778606722	17.9352851600327	0	0	0	0	55.872549176691	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	0	61.655794123056	9.53140013787187	0	11.126902983394	35.411677333985	0	12.1520402136678	0	81.68	0	4.79453718407182	0	18.9970088753908	56.770183043236	0	28.4391901651101	50.6371035700693	0	0	33.1580406766003	38.2978791552616	0	13.2785533194759	0	2.31390865771367	2.76478928741007	7.1170207122364	3.47611830225917	0.35464459278763	9.23041930618887	0.32	33	0	8	0	1	1	2	0	2	8	0	8	8	0	1	1	3	3.8045	123.976	5.56224943717961
CHEMBL2036331	COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)cc3)C2=O)cc1	12.7144904258	0.025820473251029	12.7144904258	0.025820473251029	0.797439379231766	336.387	316.227	336.13615912	128	0	0.189185329393343	-0.496767824194947	0.496767824194947	0.189185329393343	0.76	1.16	1.52	16.4773749488188	9.97650421208709	2.206644960348	-2.17161073574929	2.21681954345959	-2.21432913644031	6.13782238347983	-0.114149352743893	1.81294397574242	731.294623253403	17.6480536021256	14.3207094161248	14.3207094161248	12.1902031456512	8.01076101547078	8.01076101547078	5.707394853227	5.707394853227	4.01183030462741	4.01183030462741	2.62533480790061	2.62533480790061	-2.85	606913.627496524	16.9887022105629	7.8143598615917	4.1656840577414	146.890096925797	14.2105888614001	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	47.5444114709082	11.1462090601385	27.4333590115809	19.005126045472	17.9352851600327	0	0	0	0	27.4333590115809	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	33.2166039579458	9.53140013787187	0	11.126902983394	59.6771456078314	0	12.1520402136678	0	44.76	0	4.79453718407182	0	5.78324494636494	24.3599729891644	22.6259266499618	0	14.2195950825551	60.6829767613606	0	14.2105888614001	15.8922662774737	0	12.7144904258	0	3.18449257312353	1.59704509015115	15.1477718261325	3.72776748971193	0.648442621258278	3.25439036301568	0.190476190476191	25	0	4	0	1	1	2	0	2	4	0	4	4	0	1	1	3	3.7701	97.7680000000001	5.21324857785444
CHEMBL1987720	COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	13.3452199861426	-0.025531567565297	13.3452199861426	0.025531567565297	0.519517107560374	472.559	444.335	472.155574236	176	0	0.203393300972111	-0.492714589360949	0.492714589360949	0.203393300972111	0.606060606060606	1	1.33333333333333	32.1664933946017	9.99175688756229	2.23952855729791	-2.18970533107526	2.42569187987274	-2.15923603218149	7.99421266531897	-0.111555147949646	2.02427290737407	1005.14839381172	23.9574546788841	19.6443015012218	20.4607980821495	16.0186302703974	10.138883553208	11.2935840915873	7.00816863703664	7.99376719669013	5.22717210255168	6.25742886094369	3.67424870055117	4.64499254295642	-3.26	23702313.5404886	24.3837584199599	11.0486118794149	4.90302581109352	197.81361109727	28.4211777228003	0	28.7812922795006	11.4990236665678	0	0	4.79453718407182	0	11.7618849493911	0	0	36.4175084875142	33.7788192570261	42.6587852476652	33.2157149068721	29.6971701094238	0	0	0	0	54.1644924611588	46.538580317379	0	34.4970709997034	28.4211777228003	0	34.4970709997034	11.7618849493911	59.9477374075237	4.79453718407182	0	11.126902983394	35.411677333985	0	12.1520402136678	0	72.45	0	4.79453718407182	0	5.78324494636494	57.1489872733355	11.126902983394	0	66.5534043339795	24.284774350591	0	28.4211777228003	32.7505412447888	1.66457566977408	13.3452199861426	0	2.81761236141738	4.26963701700798	7.27764051571335	3.68445163559251	0	9.35698823623002	0.32	33	0	7	0	1	1	2	0	2	8	0	8	8	0	1	1	3	4.5211	130.482	5.42250820016278
CHEMBL2036335	COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)cc3)C2=O)cc1	12.7811570924666	0.129987139917696	12.7811570924666	0.129987139917696	0.759865600731011	352.455	332.295	352.1133155	128	0	0.18621394989296	-0.496767824195057	0.496767824195057	0.18621394989296	0.76	1.16	1.52	32.1664927833244	10.0029465861131	2.20420811459465	-2.16162197806787	2.27274060556903	-2.15585441710578	7.99420426731266	-0.111553774040285	1.81294397574242	734.539735751239	17.6480536021256	14.3207094161248	15.1372059970525	12.1902031456512	8.01076101547078	9.16546155385004	5.707394853227	6.69299341288049	4.01183030462741	5.04208706301942	2.62533480790061	3.59607865030585	-2.46	606913.627496524	17.3658558951704	8.07830899585361	4.33828389208683	151.899661721655	9.4737259076001	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	11.7618849493911	0	24.2654682738464	47.5444114709082	22.6519162736321	14.2195950825551	14.2682630916719	29.6971701094238	0	0	0	0	25.7253022960486	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	11.7618849493911	31.5085472424136	4.79453718407182	0	11.126902983394	59.6771456078314	0	12.1520402136678	0	35.53	0	4.79453718407182	0	5.78324494636494	0	45.2778429235939	0	25.9814800319462	60.6829767613606	0	9.4737259076001	10.3408538205156	1.76188581296716	12.7811570924666	0	3.68819627682723	3.23507104474276	15.4690114330864	3.93610082304527	0	3.28772369634901	0.190476190476191	25	0	3	0	1	1	2	0	2	4	0	4	4	0	1	1	3	4.4867	104.274	5.07262963696098
CHEMBL3740714	COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1	12.8152322688335	-0.023082299277736	12.8152322688335	0.023082299277736	0.779374756648782	340.375	320.215	340.13107374	130	0	0.20311086310842	-0.496767824195093	0.496767824195093	0.20311086310842	0.88	1.56	2.12	16.5304951182083	10.0743166270446	2.31604388573871	-2.14574993393051	2.45825190939858	-2.00472311602536	6.1616027482372	0.103531796558769	2.03604376432997	834.155284724162	17.9743270157587	14.7124498486436	14.7124498486436	12.1212534604299	7.83678841262683	7.83678841262683	5.62007414336901	5.62007414336901	4.29302503517762	4.29302503517762	3.05551887769873	3.05551887769873	-2.95	604154.558426517	16.8920606757405	6.88818510747842	2.93123452550312	146.328303073092	18.9474518152002	5.74951183328391	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	12.1327341369232	29.8385728039157	23.1208291363893	28.4391901651101	23.741988999272	11.8592650531988	0	0	0	6.42082162292601	28.4391901651101	52.5952943474683	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	34.2224351114751	6.42082162292601	0	21.4848916591628	35.9049398723773	0	6.07602010683388	0	53.99	0	4.79453718407182	0	5.78324494636494	34.805913144544	16.8764148166779	7.10979754127753	27.3957596922942	30.3414883806803	0	18.9474518152002	21.40204016788	0	12.8152322688335	0	3.05814746577644	2.28437363677488	9.28381545519443	2.37885833963215	0	6.27753266590866	0.25	25	0	5	1	0	1	2	0	2	5	0	5	5	0	0	0	3	3.5434	95.1035	6.1249387366083
CHEMBL3742316	COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1Br	12.8884412399219	-0.035931883555892	12.8884412399219	0.035931883555892	0.676729201290478	419.271	400.119	418.041585808	136	0	0.20311086310842	-0.495578917571391	0.495578917571391	0.20311086310842	0.923076923076923	1.61538461538462	2.19230769230769	79.9187312258777	10.0742337113623	2.31674928992346	-2.1457630724936	2.45941684384791	-2.00481987650189	9.10347194117068	0.103531700332823	2.05567870954173	901.559933538851	18.8445705037617	15.0130640524632	16.5990605915779	12.5319370629529	7.94243731579811	8.73543558535546	5.74089785104974	6.59523475022426	4.3530735477482	4.97278140608784	3.12779676339872	3.6861659921212	-2.47	862176.10034324	18.3249450497859	7.414675047066	3.0517639129424	160.195850678733	18.9474518152002	5.74951183328391	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	45.7685167018651	23.1208291363893	32.9119096809425	23.741988999272	27.7892089511482	0	0	0	6.42082162292601	28.4391901651101	51.0016467948391	0	22.9980473331356	18.9474518152002	0	22.9980473331356	15.9299438979493	34.2224351114751	6.42082162292601	0	21.4848916591628	34.3112923197481	0	6.07602010683388	0	53.99	0	4.79453718407182	0	5.78324494636494	34.805913144544	21.3491343325103	7.10979754127753	27.3957596922942	24.2751213122187	15.9299438979493	18.9474518152002	22.3483244235474	3.46842365833054	12.8884412399219	0	2.99046818573108	2.21288464920455	7.39408982111363	2.35344072814311	0	6.26059396067451	0.25	26	0	5	1	0	1	2	0	2	5	0	6	5	0	0	0	3	4.3059	102.8035	6.41005039867429
CHEMBL3740121	COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1F	13.9083897081688	-0.480806368588655	13.9083897081688	0.143074740698748	0.763387748873865	358.365	339.213	358.121651928	136	0	0.20311086310842	-0.493686966535919	0.493686966535919	0.20311086310842	0.923076923076923	1.61538461538462	2.19230769230769	19.1422593584324	10.073180689294	2.31699643235228	-2.14575644936907	2.45869838438139	-2.00498674962028	6.16164527733307	0.103530496397231	2.05567870954173	901.559933538851	18.8445705037617	15.0130640524632	15.0130640524632	12.5319370629529	7.94243731579811	7.94243731579811	5.74089785104974	5.74089785104974	4.3530735477482	4.3530735477482	3.12779676339872	3.12779676339872	-3.02	862176.10034324	17.7918264026754	7.07464809446353	2.87429070995103	150.493838476018	18.9474518152002	0	28.8490012872625	5.74951183328391	0	0	4.79453718407182	4.39041504767482	0	0	6.06636706846161	29.8385728039157	23.1208291363893	28.4391901651101	28.1324040469468	11.8592650531988	0	0	0	6.42082162292601	28.4391901651101	52.3461481200526	0	22.9980473331356	18.9474518152002	4.39041504767482	22.9980473331356	0	34.2224351114751	6.42082162292601	5.8172208410459	21.4848916591628	29.8385728039157	0	6.07602010683388	0	53.99	5.8172208410459	9.18495223174664	0	11.5327567796488	40.369364636241	5.563451491697	40.5719243020334	18.2087542437571	0	0	18.9474518152002	34.9576186408006	0	12.8064099899219	0	2.35244735239775	0.871787275324885	6.20781667296548	2.03629787100025	0	5.93428886425577	0.25	26	0	5	1	0	1	2	0	2	5	0	6	5	0	0	0	3	3.6825	95.0615000000001	6.55752023093555
CHEMBL3741225	COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1N	12.8689099899219	-0.061442087637524	12.8689099899219	0.061442087637524	0.655607554993672	355.39	334.222	355.141972772	136	0	0.20311086310842	-0.4946007883741	0.4946007883741	0.20311086310842	0.923076923076923	1.61538461538462	2.19230769230769	16.5305112534298	10.0689771534772	2.31671010668032	-2.14576707455395	2.45909202709678	-2.00517563373586	6.1620596283942	0.10353146900131	2.05567870954173	901.559933538851	18.8445705037617	15.2124498486436	15.2124498486436	12.5319370629529	8.04213021388831	8.04213021388831	5.84830202164351	5.84830202164351	4.43098099690523	4.43098099690523	3.19799294005218	3.19799294005218	-3.15	862176.10034324	17.665921687064	6.99501379865199	2.8330593079404	151.668193770104	24.6811192923624	5.74951183328391	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	29.8385728039157	23.1208291363893	34.1265764397937	23.741988999272	17.5466513278824	0	0	0	6.42082162292601	34.1728576422723	46.5289272790067	0	22.9980473331356	24.6811192923624	5.68738627468356	22.9980473331356	0	34.2224351114751	6.42082162292601	0	21.4848916591628	29.8385728039157	0	6.07602010683388	0	80.01	0	4.79453718407182	0	5.78324494636494	46.2428112525115	11.126902983394	7.10979754127753	39.5284938292174	12.1423871752955	0	24.6811192923624	21.4053446351112	0	12.8689099899219	0	9.31188195559318	2.00805345746859	7.11164383345931	2.27793052406148	0	6.182902271051	0.25	26	2	6	1	0	1	2	0	2	6	1	6	5	0	0	0	3	3.1256	99.5159000000001	6.34103515733557
CHEMBL3740269	COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1O	12.8376599899219	-0.102258414168136	12.8376599899219	0.019193631411345	0.829231054721481	356.374	336.214	356.12598836	136	0	0.20311086310842	-0.504240213989294	0.504240213989294	0.20311086310842	0.923076923076923	1.61538461538462	2.19230769230769	16.5306325672068	10.0719275581471	2.31691705353205	-2.14576074914598	2.45960786198598	-2.00477588976152	6.16184239784489	0.103529840510474	2.05567870954173	897.659799008961	18.8445705037617	15.082313174954	15.082313174954	12.5319370629529	7.97706187704347	7.97706187704347	5.77820063142801	5.77820063142801	4.38013175647203	4.38013175647203	3.15217675298965	3.15217675298965	-3.15	862176.10034324	17.665921687064	6.99501379865199	2.8330593079404	151.122536825288	24.0539792100409	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	29.8385728039157	23.1208291363893	28.4391901651101	28.8485163941127	11.8592650531988	0	0	0	6.42082162292601	28.4391901651101	46.5289272790067	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	6.42082162292601	0	21.4848916591628	29.8385728039157	0	6.07602010683388	0	74.22	0	9.90106457891253	0	11.5327567796488	46.1188764695249	5.563451491697	28.4391901651101	30.3414883806803	0	0	18.9474518152002	21.2272867838716	0	12.8376599899219	9.93125978442086	2.59550290795331	1.69951718210241	6.6597302532124	2.15711419753086	0	6.05859556765338	0.25	26	1	6	1	0	1	2	0	2	6	1	6	5	0	0	0	3	3.249	96.7683	6.67162039656126
CHEMBL3740550	COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1OC	12.9384508849836	-0.056446339338204	12.9384508849836	0.056446339338204	0.724870718905845	370.401	348.225	370.141638424	142	0	0.20311086310842	-0.492869564886847	0.492869564886847	0.20311086310842	0.777777777777778	1.44444444444444	2.03703703703704	16.5314830804977	10.0714601976847	2.31717477749359	-2.14578167520362	2.45986505988378	-2.00499969601283	6.16187019272183	0.103530690347856	2.05381272694062	913.373231004324	19.5516772849483	16.0433478699179	16.0433478699179	13.0699418654136	8.36582751498929	8.36582751498929	5.9613351357251	5.9613351357251	4.58481976481783	4.58481976481783	3.29797634380295	3.29797634380295	-3.15	1493101.49316535	18.6354419747913	7.61477927716478	3.1845785688581	157.806790416995	23.6843147690002	0	28.7812922795006	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	29.8385728039157	23.1208291363893	35.5489877063877	28.4788519530721	11.8592650531988	0	0	0	6.42082162292601	35.5489877063877	46.5289272790067	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	41.3322326527526	6.42082162292601	0	21.4848916591628	29.8385728039157	0	6.07602010683388	0	63.22	0	4.79453718407182	0	5.78324494636494	46.3049368111118	11.126902983394	7.10979754127753	34.5055572335717	24.2751213122187	0	23.6843147690002	26.8779365052054	0	12.9384508849836	0	2.87095584530108	2.662257886664	7.22462222852104	2.30032210569413	0	7.79212121029744	0.285714285714286	27	0	6	1	0	1	2	0	2	6	0	6	6	0	0	0	3	3.552	101.6555	5.1266793981846
CHEMBL3740272	COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1[N+](=O)[O-]	12.9001599899219	-0.523000063074919	12.9001599899219	0.156783838522656	0.426671057240897	385.372	366.22	385.116151948	146	0	0.310999469685626	-0.492689529040663	0.492689529040663	0.310999469685626	0.964285714285714	1.64285714285714	2.21428571428571	16.6311372283245	10.0682278848549	2.31898752055194	-2.14575284760223	2.4599008318224	-2.00528734405114	6.16198536172501	-0.385350777140495	2.0741727894906	994.53410253242	20.4219207729514	15.8988097558817	15.8988097558817	13.4426206654758	8.34221024871358	8.34221024871358	6.03531041651306	6.03531041651306	4.5768281047285	4.5768281047285	3.29485380795359	3.29485380795359	-3.55	2108148.28263556	19.2182219546099	7.594191119657	3.12961469503507	160.981278795592	18.9474518152002	0	23.0317804462166	5.74951183328391	0	5.68738627468356	14.9088554528374	0	0	0	6.06636706846161	23.7722057354541	29.1871962048509	33.3625012139278	28.6653000480897	17.5466513278824	0	0	0	6.42082162292601	28.4391901651101	56.6432455477723	0	22.9980473331356	18.9474518152002	5.68738627468356	22.9980473331356	0	39.1457461602927	6.42082162292601	10.1143182687656	21.4848916591628	29.8385728039157	0	6.07602010683388	0	97.13	4.92331104881767	14.9088554528374	0	17.2201430543324	45.932816127938	0	40.5719243020334	18.2087542437571	0	0	18.9474518152002	21.1483290244592	0	23.6083056204265	11.2311456935795	2.00789423819727	1.21947482430121	6.16077963592845	1.94909407281431	0	5.84164355696012	0.25	28	0	8	1	0	1	2	0	2	7	0	8	6	0	0	0	3	3.4516	101.7579	5.80687540164554
CHEMBL4591601	COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC	12.7982449106414	-0.390054096050356	12.7982449106414	0.252794418409914	0.290754057713397	533.456	503.216	532.1644108	192	0	0.328506344001968	-0.492869564814191	0.492869564814191	0.328506344001968	0.944444444444444	1.66666666666667	2.38888888888889	35.4982635397259	10.1393230880831	2.32677073433554	-2.36229668057677	2.32728548816491	-2.46417332552114	6.43273670316698	-0.122443350763862	1.23651125465799	1148.75926020539	25.6561252916334	20.4288690281935	21.9407269202305	17.4054172008145	11.8885457009741	12.6444746469926	8.66811595290256	9.45328055265239	6.43116698403268	7.24009386137785	4.43829883052152	4.85336133116546	-2.94	137027263.188582	26.1323484523391	11.8632805195734	5.88472612867895	220.882451894954	19.6904242424569	5.69703931305583	11.4990236665678	0	5.90717972935151	6.03111451233807	14.5943566457728	4.79453718407182	0	0	35.3346139173882	55.2913395241419	32.7237820295629	29.9522479847213	19.0628002757437	46.903580403672	0	15.1166080657073	0	12.841643245852	58.388043248881	57.7039598430051	0	11.4990236665678	19.6904242424569	10.4819234587554	11.4990236665678	23.201879780465	75.2262472214211	4.79453718407182	0	18.405094737549	42.0952417238255	10.0452666274827	6.07602010683388	0	74.35	6.03111451233807	9.58907436814364	0	11.6042190424073	28.089046699963	56.8162630417955	4.89990973085048	44.5610834632354	12.1327341369232	15.1166080657073	32.6756056880651	10.5524404585127	12.520928820378	31.1133720049057	3.84408511285609	1.95711998824274	0.830102968245056	10.6359239741463	3.27846438248237	4.87922553891776	3.11055897353548	0.384615384615385	36	1	8	0	2	2	2	0	2	6	1	10	9	0	2	2	4	4.5057	142.1167	3.64382111444662
CHEMBL4465959	COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC1CCCC1	13.0181844038348	-0.363320858558989	13.0181844038348	0.191073892980965	0.251167614865997	548.684	508.364	548.29987038	214	0	0.328506344001968	-0.494586254549311	0.494586254549311	0.328506344001968	0.875	1.6	2.35	16.521607785773	10.1341889893264	2.32828634309239	-2.36247448472089	2.33154095678424	-2.46401137512716	6.13501767548567	-0.12244490539558	1.09383705202973	1217.95647207384	27.8987659787526	23.5643160357644	23.5643160357644	19.5503764909573	14.3502375478534	14.3502375478534	10.5872135940733	10.5872135940733	7.96104425078366	7.96104425078366	5.71102277788489	5.71102277788489	-3.72	1735622133.19283	27.8320699690054	13.0888661171753	6.52508359206511	236.208344089151	24.4272871962569	11.4465511463397	11.4990236665678	0	5.90717972935151	6.03111451233807	14.5943566457728	4.79453718407182	0	0	18.1991012053848	80.974626015846	32.7237820295629	26.0109477449869	23.7996632295438	23.701700623207	0	15.1166080657073	0	44.6288961253044	58.388043248881	53.7250602839841	0	17.2485354998517	24.4272871962569	10.4819234587554	17.2485354998517	0	81.3302136091693	4.79453718407182	0	44.0883812292531	48.1616087922871	0	6.07602010683388	0	83.58	0	9.58907436814364	0	23.7392999424937	18.0437800724804	75.4074181209314	17.7415529767025	20.295615189389	36.3982024107697	21.1829751341689	14.2105888614001	17.1602206335011	0	31.7193677675526	2.74375080269935	2.20859048840761	1.95097298478411	13.3498569471267	8.0145145735123	5.18943686593366	3.32995560314931	0.483870967741936	40	1	9	1	2	3	2	0	2	7	1	9	11	1	2	3	5	4.5203	154.9807	3.59494406353916
CHEMBL4082849	COc1ccc(/C=C\C(=O)O[C@@H](C)[C@@H]2CC[C@H]([C@H](O)[C@H]3CC=CC(=O)O3)O2)cc1	12.1017060858881	-0.910398710310812	12.1017060858881	0.31683275542132	0.553156271815954	402.443	376.235	402.167853172	156	0	0.330622959223689	-0.496767824205197	0.496767824205197	0.330622959223689	1.20689655172414	1.93103448275862	2.62068965517241	16.5870310127789	10.0055945069197	2.39001524184807	-2.28239500407501	2.28721744577782	-2.41420889045706	5.86782326256039	-0.16356585984954	1.46915719494004	767.870387735793	20.8027541405048	16.5235771813079	16.5235771813079	13.9567287958307	9.69427965449485	9.69427965449485	7.14283665587967	7.14283665587967	5.09025546368997	5.09025546368997	3.44694455888824	3.44694455888824	-2.64	4212529.18346387	21.0780995502118	9.7139002082094	5.6799514564382	169.451067448727	24.0539792100409	24.0614109965288	0	0	0	11.9386105759037	0	9.58907436814364	0	0	18.2087542437571	43.5375861809967	18.5728618365938	19.3177303167741	33.6430535781845	18.0146306827376	0	0	0	56.7060340072102	7.10979754127753	48.0569800860451	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	54.6747674507634	23.7996632295438	0	31.7496535601656	42.4935285943481	0	6.07602010683388	0	91.29	36.3544761268969	14.6956017629844	0	6.1039663877483	19.262464868778	11.3129633249809	12.1520402136678	26.1855749546359	24.2654682738464	0	18.9474518152002	21.5696621387469	0	23.4533241760467	10.4566155587484	0.85350418520103	-0.180051826847295	7.29803377086611	5.02220403390408	1.76579496825258	1.59424632841479	0.454545454545454	29	1	7	0	2	2	1	0	1	7	1	7	7	0	1	1	3	2.4203	105.1208	5
CHEMBL67	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O	9.80577293324227	0.096798173100482	9.80577293324227	0.096798173100482	0.825297534929913	316.353	296.193	316.13107374	122	0	0.202798264097855	-0.504240214910589	0.504240214910589	0.202798264097855	0.695652173913043	1.26086956521739	1.73913043478261	16.530269009524	10.1027752024505	2.11533425171751	-2.12416372403126	2.38313061540772	-1.94992072114323	5.73198207022386	0.324055793306528	2.33542690075668	681.548399838308	16.8196264773794	13.6216586416828	13.6216586416828	11.1212534604299	6.97651455314796	6.97651455314796	4.72329281609791	4.72329281609791	3.35819887895959	3.35819887895959	2.20072434492331	2.20072434492331	-2.82	151080.090702042	16.5487980447284	7.44501857253388	3.6877889485864	135.23696164998	24.0539792100409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	18.2184072821294	35.3923712572404	0	28.4391901651101	24.0539792100409	12.1520402136678	0	0	0	0	28.4391901651101	41.458738325702	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	33.5457175599508	0	0	11.126902983394	30.331835342308	0	12.1520402136678	0	57.15	0	5.10652739484071	0	5.74951183328391	22.9980473331356	11.126902983394	7.10979754127753	33.4621267607558	30.3511414190526	0	18.9474518152002	20.9748032270118	0	0	9.80577293324227	1.7285736856471	2.26099645617864	8.89585747879399	3.76942365835223	0	6.23123922744066	0.222222222222222	23	1	5	0	0	0	2	0	2	5	1	5	6	0	0	0	2	3.597	89.6848	8.46852108295774
CHEMBL2088742	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccc2nc(C)sc2c1	12.5583290605945	-0.276844108780921	12.5583290605945	0.170475615966063	0.2634023607416	520.607	492.383	520.166807616	192	0	0.261809363602083	-0.492868868504478	0.492868868504478	0.261809363602083	0.837837837837838	1.51351351351351	2.18918918918919	32.1335397245753	10.1017793865792	2.12756278186235	-2.12897526082367	2.38514148464436	-2.19853460614708	7.18067203620975	-0.117651660982375	1.46235079856438	1421.13421827744	26.3632320728199	21.2855611018298	22.1020576827575	17.9309165485192	11.3968803287263	12.2133769096541	7.95454203540761	9.18931506256591	5.48086574998565	6.4144666371794	3.75774876961502	4.6241484188461	-4.24	227342165.301996	25.8410323859286	11.662990695875	6.12631823687743	218.96125374329	29.0011033730066	0	29.6049292976485	5.74951183328391	5.90717972935151	0	4.79453718407182	4.98397852094721	0	11.3367858779347	18.2184072821294	60.5152096623159	5.68738627468356	43.6634344960483	28.4788519530721	45.3000127297229	0	4.98397852094721	0	6.92373719969062	40.3628607336294	64.6654632279396	0	28.7475591664195	29.0011033730066	5.68738627468356	28.7475591664195	11.3367858779347	45.9372303799218	4.79453718407182	6.92373719969062	16.1345266802468	48.5309365476929	0	22.3686608477531	0	88.14	0	4.79453718407182	0	12.5140616938644	34.4349454411031	26.3511473143321	0	45.8423431115065	61.5403468925897	10.3007671249535	23.6843147690002	28.4768052651234	1.58203788319379	16.9980451532724	3.84918346967144	3.32673530439777	2.36847904926813	14.8405142619534	3.83273625697844	1.78602883776873	6.27276785170581	0.214285714285714	37	1	8	0	0	0	3	1	4	8	1	9	10	0	0	0	4	5.82702	146.5017	5.55284196865778
CHEMBL2088736	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1	12.9778346963748	-4.46569033329722	12.9778346963748	0.163816098198539	0.215366967682874	574.577	549.377	574.13854218	210	0	0.415962297087204	-0.492868868504364	0.492868868504364	0.415962297087204	0.85	1.5	2.125	32.1335500905918	10.1018030421839	2.30425400699325	-2.12767078184338	2.38814404755513	-2.19773683969563	7.21902845573	-0.137061509178545	1.4564589592439	1526.07256755262	28.8632320728199	21.9194545208575	22.7359511017852	19.1422414139244	11.7138270382402	12.5303236191679	8.23843563295929	9.26908451488565	5.66385501804223	6.59745590523598	3.7528632258713	4.67417276031887	-4.45	728745523.017822	28.5553142364002	12.1609606218451	6.57096503393733	231.457859952068	23.6843147690002	0	34.7364877774879	5.74951183328391	5.90717972935151	6.17629851744348	10.1113257880782	4.98397852094721	13.1712451430245	0	29.5551931600641	53.5914724626253	0	44.2192622908925	41.6500970960965	44.7441849348787	0	4.98397852094721	0	6.17629851744348	40.3628607336294	65.2212910227839	0	28.7475591664195	29.0011033730066	18.3028036228638	28.7475591664195	11.3367858779347	45.9372303799218	10.9708357015153	0	16.690354475091	48.5309365476929	0	22.3686608477531	0	88.14	17.646929738492	17.9657823270963	0	11.7384404443523	38.9641798005049	34.5964229982519	34.5055572335717	24.2654682738464	18.2184072821294	10.3007671249535	23.6843147690002	66.4176719959368	0.941398021915361	16.6903802255771	2.7267879726275	1.12553943009447	1.71719537628904	12.0432997415492	-0.781669063820923	-0.374869512413531	6.07759914557831	0.214285714285714	40	1	8	0	0	0	3	1	4	8	1	12	10	0	0	0	4	6.53740000000001	146.7667	5.36451625318509
CHEMBL2088731	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc(F)cc2s1	13.4098960833242	-0.402824834404504	13.4098960833242	0.263202845746864	0.268011701081045	524.57	499.37	524.14173574	192	0	0.263588946410446	-0.492868868504364	0.492868868504364	0.263588946410446	0.864864864864865	1.54054054054054	2.21621621621622	32.133549824253	10.1018031565155	2.13323605039083	-2.12766876110477	2.38530436726759	-2.1977358745249	7.21890010532509	-0.117651208721037	1.46341860701016	1427.35819353664	26.3632320728199	20.663525574839	21.4800221557668	17.9309165485192	11.0858625652309	11.9023591461587	7.67021931955783	8.70086820148419	5.29857461710007	6.23217550429383	3.55037260359634	4.45730011326377	-4.31	229585458.861514	25.7730788864699	11.6163966689552	6.09668288673864	216.761847031819	23.6843147690002	5.8172208410459	34.7364877774879	5.74951183328391	5.90717972935151	0	10.1113257880782	9.37439356862203	0	0	29.5551931600641	53.5914724626253	0	38.6558107991955	32.8692670007469	44.7441849348787	0	4.98397852094721	0	0	40.3628607336294	65.4750603721328	0	28.7475591664195	29.0011033730066	9.52197352751415	28.7475591664195	11.3367858779347	45.9372303799218	4.79453718407182	5.8172208410459	11.126902983394	48.5309365476929	0	22.3686608477531	0	88.14	5.90717972935151	9.18495223174664	0	12.4241028055588	44.0957382803442	11.126902983394	30.5793175561355	39.5284938292174	30.3511414190526	10.3007671249535	23.6843147690002	41.3490370837027	1.18528691080425	16.7556693412234	3.0471004726275	2.2610329907216	1.72267334629658	13.3129140564131	3.7698949939661	-0.263202845746864	6.19292698332498	0.185185185185185	37	1	8	0	0	0	3	1	4	8	1	10	10	0	0	0	4	5.65770000000001	141.7227	5.17134010346468
CHEMBL2088735	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1	12.5538639979395	-4.8078617241155	12.5538639979395	0.2006996015999	0.200117869288291	590.576	565.376	590.1334568	216	0	0.572597122844211	-0.492868868504364	0.572597122844211	0.492868868504364	0.853658536585366	1.51219512195122	2.14634146341463	32.1335501752447	10.1018031505374	2.3084834819307	-2.12766922972147	2.38693398216536	-2.19774147791105	7.21913379422378	-0.274152700556928	1.43890079258303	1545.31470963373	29.5703388540064	22.3277028113214	23.1441993922491	19.6153679603867	11.872075328704	12.6885719096318	8.23550650156217	9.26615538348854	5.54157165521839	6.47517254241214	3.75398038675534	4.6644768785365	-4.65	1093587977.14609	29.3355191331823	12.6816585702895	7.51110829593339	236.571405181575	28.4211777228003	5.74951183328391	34.7364877774879	5.74951183328391	5.90717972935151	6.36235885903038	10.1113257880782	4.98397852094721	0	13.1712451430245	29.5551931600641	47.5251053941637	6.06636706846161	38.6558107991955	46.3869600498966	44.7441849348787	0	4.98397852094721	0	6.36235885903038	40.3628607336294	59.6578395310869	0	34.4970709997034	33.7379663268066	18.3028036228638	34.4970709997034	11.3367858779347	52.2995892389522	4.79453718407182	0	11.126902983394	48.5309365476929	0	22.3686608477531	0	97.37	12.2695385883819	17.9657823270963	0	17.4879522776362	38.9641798005049	28.5300559297903	40.5719243020334	24.2654682738464	18.2184072821294	15.0376300787536	23.6843147690002	69.0315637442155	1.00393959409979	16.7702707940634	2.79139315497822	1.96953849044868	1.36186976966371	12.5642474645476	-1.12134076266682	-0.366304314984697	6.0781553989679	0.214285714285714	41	1	9	0	0	0	3	1	4	9	1	13	11	0	0	0	4	6.41720000000001	148.4477	5.29073003902417
CHEMBL2088730	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccccc2s1	12.4727391764927	-0.310669222159607	12.4727391764927	0.188164265499951	0.283478182873659	506.58	480.372	506.151157552	186	0	0.263588946374112	-0.492868868504364	0.492868868504364	0.263588946374112	0.833333333333333	1.5	2.16666666666667	32.1335497113736	10.1018031639983	2.13052836262817	-2.12766923547837	2.38509649970266	-2.19773520895546	7.21886783136158	-0.117650643369519	1.4655382008485	1340.2953896179	25.4929885848168	20.3629113710194	21.1794079519472	17.5370696984019	10.9861967262034	11.8026933071311	7.52589737481751	8.55654625674388	5.24197592134532	6.19380844182927	3.5241294058729	4.40615523025455	-4.24	163875722.426421	24.8710213583593	11.458421425596	5.69229083417692	212.596311628893	23.6843147690002	0	34.7364877774879	5.74951183328391	5.90717972935151	0	10.1113257880782	4.98397852094721	0	0	41.6879272969873	47.5251053941637	0	38.6558107991955	28.4788519530721	44.7441849348787	0	4.98397852094721	0	0	40.3628607336294	65.7242065995485	0	28.7475591664195	29.0011033730066	5.13155847983933	28.7475591664195	11.3367858779347	45.9372303799218	4.79453718407182	0	11.126902983394	54.5973036161545	0	22.3686608477531	0	88.14	0	4.79453718407182	0	12.5140616938644	33.8791176462588	21.3435236174794	11.3367858779347	40.5719243020334	54.616609692899	10.3007671249535	23.6843147690002	28.396334248177	1.41112024413758	16.8883622424579	3.31267870392001	2.5519516229263	2.31609674923841	16.8922940542282	3.82350083867084	-0.188164265499951	6.26249222841038	0.185185185185185	36	1	8	0	0	0	3	1	4	8	1	9	10	0	0	0	4	5.5186	141.7647	6.74472749489669
CHEMBL4104540	COc1ccc(/C=N/NC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)cc1	13.5037435923447	-0.5795493054124	13.5037435923447	0.023840311231993	0.2362033260874	494.914	474.754	494.1269444	178	0	0.339229101479737	-0.496767808938618	0.496767808938618	0.339229101479737	1.05714285714286	1.85714285714286	2.57142857142857	35.4956924996549	10.1532514854904	2.13200408682884	-2.13432441920867	2.33137614893354	-2.24075101530039	6.30585957407823	0.25218748605441	1.53774382725555	1398.41631508748	24.7858818036303	18.6731675649958	19.4290965110143	16.9610600934803	10.2550273018567	10.632991774866	7.14309060755105	7.55029073429165	4.88264647216445	5.17229293382901	3.16636824291053	3.34691087313927	-4.44	78763596.6326586	23.7092766944018	10.6595076114736	5.73679559592101	204.498779728624	20.1073031156128	29.4614273602133	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	54.0943880393899	17.13997755761	36.6609159681315	18.6586781393467	51.9422152413891	0	15.3937484390048	5.10140752573972	0	24.8531722905677	77.3279293374033	0	11.4990236665678	25.5330945127231	26.3775875589488	11.4990236665678	11.6009398902325	36.4332672163229	0	5.8172208410459	5.563451491697	66.0260312166588	5.02263331374133	10.9029249320811	0	109.76	11.848335353384	9.18495223174664	0	5.02263331374133	33.8450720925671	11.3129633249809	37.8508194009622	43.5079999520472	0	31.1287331727572	21.0746657978326	24.0197557951024	5.87896264591314	20.9705269725179	10.3084609062678	4.65787267347588	1.01466285685296	14.1539137137906	2.87823876453919	0	3.06205011598458	0.083333333333333	35	3	9	0	0	0	3	1	4	7	3	11	7	0	0	0	4	5.3387	133.5251	4.78251605578609
CHEMBL4079349	COc1ccc(/C=N/NC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1	13.6229037850214	-0.580269732472113	13.6229037850214	0.025877787482756	0.195726733602087	550.978	526.786	550.153159148	200	0	0.339229105006572	-0.496767808938618	0.496767808938618	0.339229105006572	1.17948717948718	2.02564102564102	2.76923076923077	35.49569271983	10.1470473903899	2.20747709756442	-2.1757832429693	2.34661929528283	-2.2502884405381	6.30587099049052	0.141656614316382	1.39854673637084	1512.68195196138	27.1916591975661	20.7800864682089	21.5360154142274	18.9786981836853	11.9763281219057	12.354292594915	8.54241615217036	8.94961627891097	5.84427449792459	6.13392095958916	3.88038658639895	4.06092921662769	-4.48	922993851.123528	26.1400401350487	11.9259611286441	6.51060602875747	227.701320147792	24.8441660694128	35.5653937479616	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	54.0943880393899	23.560799180536	42.7648823558799	23.3955410931468	51.9422152413891	0	15.3937484390048	5.10140752573972	12.5247880106743	30.957138678316	77.3279293374033	0	11.4990236665678	25.5330945127231	26.3775875589488	11.4990236665678	11.6009398902325	48.6411999918195	4.73686295380005	5.8172208410459	11.984273114623	66.0260312166588	5.02263331374133	10.9029249320811	0	118.99	11.848335353384	9.18495223174664	0	11.1265997014896	47.058836021593	17.7337849479069	24.6746547912231	37.4416328835856	12.1327341369232	31.1287331727572	25.8115287516327	30.3302040117901	5.93093290804823	21.419940237824	10.4804869535746	4.70898123469447	1.03747790231376	14.2875921036796	3.4583446305835	1.03747250988652	1.58634528538292	0.185185185185185	39	3	10	0	1	1	3	1	4	8	3	12	8	0	1	1	5	5.4978	146.8251	4.46686371172136
CHEMBL4291543	COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(OC)c1OC	14.6164566581091	-0.669512174283549	14.6164566581091	0.002988011333971	0.249515196074153	479.468	457.292	479.160497024	180	0	0.339120846712612	-0.492714572521736	0.492714572521736	0.339120846712612	1	1.8	2.54285714285714	19.1422639587922	10.1578124101414	2.1478444388005	-2.13267078264251	2.38604556612567	-2.23814843605379	5.912782654777	0.252304111646674	1.40331082318544	1388.24513146472	24.7858818036303	19.0871358082247	19.0871358082247	17.0327384007523	10.3221680335635	10.3221680335635	7.04397715313361	7.04397715313361	4.93420635732424	4.93420635732424	3.34992596640775	3.34992596640775	-4.8	102213088.42667	23.3612715923937	10.4231039931054	5.08189243102864	199.227196331613	29.2482189401537	11.3966890540516	23.0657563408976	5.74951183328391	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	36.3982024107697	29.7108919780683	32.9302174178327	28.1324040469468	28.9665028017895	0	15.3937484390048	5.10140752573972	0	26.6461812278389	66.2389289552003	0	28.7475591664195	29.6900318163169	14.8723385064302	28.7475591664195	0	43.5430647576004	0	5.8172208410459	5.563451491697	59.9596641481971	0	11.0334014352325	0	119.09	11.848335353384	9.18495223174664	0	11.4368981079675	34.2086760456003	11.4525912829264	39.6767273402911	36.6591554170726	0	25.8119445687509	18.9474518152002	36.2310983443505	0	19.3430073345038	7.13072007019016	3.70698952796137	1.07731077076583	10.2053827468922	4.66174358242065	0	4.47708095624877	0.125	35	3	10	0	0	0	2	2	4	7	3	11	8	0	0	0	4	4.6757	128.4141	5.04720755695591
CHEMBL4294943	COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1	14.4873945999449	-0.624970296450691	14.4873945999449	0.025171050156621	0.312571305798568	419.416	401.272	419.139367656	156	0	0.339120830731976	-0.496767808938618	0.496767808938618	0.339120830731976	1.12903225806452	1.96774193548387	2.74193548387097	19.1422618163783	10.2117949012676	2.10517161034654	-2.09586918422116	2.30514038553492	-2.23750467797121	5.90153037861717	0.252313594171123	1.36489676910066	1237.62392624149	21.631181265251	16.4253397656762	16.4253397656762	15.1185248383792	9.25810676469491	9.25810676469491	6.39359026122879	6.39359026122879	4.32535678549068	4.32535678549068	2.81882578003524	2.81882578003524	-4.4	16488900.3629676	19.8965668371074	8.95207100591716	4.78276107287096	176.270221643806	19.7744930325536	17.1462008873355	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	54.0943880393899	24.1474404863713	18.7106223352776	18.6586781393467	28.9665028017895	0	15.3937484390048	5.10140752573972	0	12.4265861452839	78.3716630921235	0	17.2485354998517	20.2163059087168	14.8723385064302	17.2485354998517	0	29.3234696750453	0	5.8172208410459	5.563451491697	72.0923982851204	0	11.0334014352325	0	100.63	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	22.7655546079073	18.3473347164585	55.9016870952734	0	25.8119445687509	9.4737259076001	25.2393773953906	0	19.1174947235004	7.10162606705241	3.99728511749757	0.590223921552017	14.1010352364487	4.77325378883165	0	1.57970374972666	0.045454545454546	31	3	8	0	0	0	2	2	4	5	3	9	6	0	0	0	4	4.6585	115.3101	5.17198493577602
CHEMBL4287025	COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)c(OC)c1OC	12.219906741954	-0.506919581690956	12.219906741954	0.434922268418394	0.261894227138587	461.478	438.294	461.169918836	174	0	0.339119243940474	-0.492714572521736	0.492714572521736	0.339119243940474	0.941176470588235	1.73529411764706	2.47058823529412	16.530578244609	10.1578143437306	2.14348316897998	-2.13234672896992	2.3855029876969	-2.23675498893205	5.91239534496158	0.252311969914522	1.36334663428351	1317.34034155772	23.9156383156272	18.7865216044051	18.7865216044051	16.6220547982293	10.2165191303923	10.2165191303923	6.92315344545288	6.92315344545288	4.86453615411579	4.86453615411579	3.30337590513942	3.30337590513942	-4.73	70968570.7965166	22.4634474854778	10.2582929065764	4.85341638614395	195.061660928687	29.2482189401537	17.1462008873355	11.4990236665678	5.74951183328391	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	0	48.5309365476929	23.6445249096067	32.9302174178327	23.741988999272	28.9665028017895	0	15.3937484390048	5.10140752573972	0	26.6461812278389	66.488075182616	0	28.7475591664195	29.6900318163169	10.4819234587554	28.7475591664195	0	43.5430647576004	0	0	5.563451491697	66.0260312166588	0	11.0334014352325	0	119.09	6.03111451233807	4.79453718407182	0	0	39.9983969328001	11.0334014352325	27.5439932033679	54.8582566224574	6.06636706846161	25.8119445687509	18.9474518152002	21.9326490294736	0	19.504613296333	7.56380160836098	4.34798201137449	2.70662893671299	13.6163705172875	4.93074632240554	0	4.56387494471858	0.125	34	3	10	0	0	0	2	2	4	7	3	10	8	0	0	0	4	4.5366	128.4561	4.55909091793478
CHEMBL4204953	COc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1	12.7218984255714	-3.70380891170679	12.7218984255714	0.031322628949308	0.536443046444068	419.459	398.291	419.115106392	154	0	0.27090673121614	-0.507129714264488	0.507129714264488	0.27090673121614	1.24137931034483	2	2.68965517241379	32.2334272862416	10.18150297601	2.26362495253505	-2.25647417589665	2.21648631548564	-2.40202687429957	7.88740473832069	0.073001867009841	1.70790771993075	1016.35458514434	20.8551603833121	15.7383598075463	16.554856388474	13.9130520314523	8.79982274315178	10.2398860719524	6.16816239629172	8.10609737623339	4.31138710739914	6.20602397399555	2.71843894921373	4.17280234011395	-2.95	3349953.43732677	20.7757856959021	9.03301748282811	4.9125628759755	168.156037536383	14.5802533024408	11.4990236665678	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	6.06636706846161	30.331835342308	30.2827828636807	31.4336455253565	27.7925874708416	22.1450714622944	0	9.73100738840662	5.10140752573972	4.89548347551778	33.4130742821285	53.5914724626253	0	11.4990236665678	10.1626543509104	0	11.4990236665678	0	63.3643949614812	14.7601541072076	0	15.9214401674658	52.4614604804888	0	0	0	117.53	15.9304708827591	18.3188615632415	0	29.2979596123238	24.5267272540067	0	47.9614494544171	12.1327341369232	0	10.5271989228501	9.4737259076001	36.9583970863638	0	12.3712439813797	13.7044757834635	2.85376105849053	-0.142400315775681	10.3902755180672	1.27876895858971	1.22367500755155	-2.22153041146356	0.263157894736842	29	2	9	0	1	1	2	0	2	7	2	10	6	0	1	1	3	1.1856	105.7388	5.23657200643706
CHEMBL4517558	COc1ccc(/C=N/NC(=S)NCCc2c[nH]c3ccccc23)nc1	5.21545790937791	0.476484210968339	5.21545790937791	0.476484210968339	0.360841488823926	353.451	334.299	353.131031228	128	0	0.186467208901051	-0.495145826460186	0.495145826460186	0.186467208901051	1.32	2.2	3	32.0920471011607	10.1185835456754	2.02303222504238	-2.06011783104116	2.17069145872839	-2.32964891980082	7.79775112056218	0.412606352417027	1.43721290743043	872.563626698251	17.4849168953091	13.8212897570074	14.6377863379351	12.2583514930731	7.87994914720039	8.28819743766426	5.35829130534265	5.76653959580652	3.71265355678895	3.94827821700388	2.43456630428584	2.58933300457128	-2.93	775178.355572208	16.9113868358266	8.25204068917298	4.54272572159548	150.861189181263	15.0376300787536	5.74951183328391	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	18.1991012053848	42.4012477630545	23.6445249096067	25.2151696872744	4.73686295380005	34.4478358393878	0	20.7105370430111	5.10140752573972	6.42082162292601	13.6545539471901	60.0492690405413	0	5.74951183328391	15.4794429549168	0	5.74951183328391	12.2178734430467	34.9495484533446	6.42082162292601	0	11.2573794865455	53.8932970797355	0	10.9029249320811	0	74.33	0	0	0	0	10.8619487180087	24.1762067413033	10.9496757061618	19.5212416924259	30.4623118454595	37.9446787056741	16.9547363968467	5.05790389062912	5.21545790937791	7.46101822883679	8.93572169614964	5.91412028575509	0.707942110783211	11.8935324555207	6.15090535278979	0.726177360598356	1.60388737622611	0.166666666666667	25	3	6	0	0	0	1	2	3	4	3	7	6	0	0	0	3	2.6122	104.1221	6.46852108295774
CHEMBL3218661	COc1ccc(C(=O)/C=C/c2c(C(F)(F)F)nc3ccccn23)cc1OC	13.2910361507365	-4.64079933556169	13.2910361507365	0.141704344603876	0.49307027471209	376.334	361.214	376.103477	140	0	0.435025718891212	-0.492869525173056	0.492869525173056	0.435025718891212	1.11111111111111	1.85185185185185	2.51851851851852	19.4132313376485	10.0935389233234	2.36682642594942	-2.07778455649156	2.3262500510414	-2.07729123000234	6.06767804614615	-0.140495489146386	1.99770999331134	1022.70204929412	19.6040835277556	14.4492179041258	14.4492179041258	12.8458851183906	7.8358344157148	7.8358344157148	5.5395955357321	5.5395955357321	3.89602029016986	3.89602029016986	2.62298768746506	2.62298768746506	-3.29	1255446.02679882	18.4995715019014	7.14316099464779	3.64274068624461	152.211574123752	9.4737259076001	5.64717722076773	22.9761966077812	0	0	6.17629851744348	9.19523179033362	4.98397852094721	13.1712451430245	0	6.06636706846161	42.4838755559758	11.7602950633101	19.9135230774035	27.4395082346964	17.5064422739666	0	9.384673127209	0	6.17629851744348	14.2195950825551	65.6223735706105	0	11.4990236665678	9.4737259076001	13.1712451430245	11.4990236665678	0	29.387513156129	6.17629851744348	0	21.7458446654657	48.6710660892166	0	11.7231973276016	0	52.83	17.6534714586569	17.9657823270963	0	16.9045567073132	11.4990236665678	12.1520402136678	43.0162344658148	18.1991012053848	0	4.98397852094721	9.4737259076001	51.387068856268	0	16.0341806273065	0	-0.869158915696162	0.316354839711624	9.15572190419014	-0.995025389606919	0	2.88752474449347	0.157894736842105	27	0	5	0	0	0	1	2	3	5	0	8	5	0	0	0	3	4.2664	93.1045	5.56383735295924
CHEMBL4582669	COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1c(N)nc(SC)[nH]c1=O	13.0520491820623	-4.36132923125122	13.0520491820623	0.02368155286806	0.182244189710974	506.993	487.841	506.048539388	172	0	0.277649249223493	-0.495317347746954	0.495317347746954	0.277649249223493	1.24242424242424	1.93939393939394	2.54545454545455	35.4956927679392	10.0919736623436	2.24032227020231	-2.12993750470247	2.27743674373143	-2.23420373953638	7.98004279160097	0.104266944833221	1.95180457999046	1386.75422326977	24.1729976285079	17.4564187936525	19.8453409015264	15.6393974355387	9.2695304315335	12.3554030235287	6.55571723946275	9.43792376771152	4.39026231988927	6.59320456928291	2.73585033591545	4.5205366217018	-3.28	16116774.7405499	24.36415304787	10.1103273949146	5.74933672611055	198.633489488194	10.4705304309622	10.6449953088017	22.4449304807042	0	15.5825580484596	0	19.2951477535429	13.4017755052761	0	0	41.5715790833807	48.2270761243503	10.5860848054383	7.10979754127753	17.9491971222008	56.7506300987486	0	9.96795704189442	0	10.0519199573385	23.8213290664032	75.0439299623243	0	5.74951183328391	20.7518921904663	11.5052490525186	5.74951183328391	23.3628248396236	37.5345656973772	10.0232911534076	0	15.9214401674658	63.3870467274755	5.02263331374133	6.07602010683388	0	144.24	27.0531892695081	18.0068713524726	0	27.1827460601544	5.02263331374133	23.3917035095497	25.3185517850346	36.5972575641917	0	14.6900519063465	22.0714703211947	33.384903051526	6.99221715820326	30.9350244258725	0.797998463337452	5.40757324547327	-0.749445440971484	10.7738697453041	4.56296573808284	0	-3.07732860905025	0.095238095238095	33	4	9	0	0	0	2	1	3	8	3	12	8	0	0	0	3	3.4329	129.6701	5.59687947882418
CHEMBL4460810	COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1S(N)(=O)=O	12.174413877691	-3.98944466492469	12.174413877691	0.088639665742841	0.662466318054244	351.811	337.699	351.033206608	120	0	0.241258484366405	-0.495337404079593	0.495337404079593	0.241258484366405	1.17391304347826	1.82608695652174	2.39130434782609	35.4956918999654	10.0919812502852	2.16709146959572	-2.07207115223316	2.23834331617388	-2.13951621658412	7.88871171372129	0.104268845026167	2.30863078832295	858.149015877252	17.0351694270032	12.1927086172248	13.765134144171	10.8078803159298	6.49872323567459	8.42300718660537	4.65978298269848	6.62606370547446	3.05183357892212	4.23589613807271	1.89434480115093	2.74336137813512	-2.15	109656.477996647	17.2077543999288	6.95287380258226	4.41474053702214	138.937662896823	4.73686295380005	10.6449953088017	5.78324494636494	10.0232911534076	0	0	4.79453718407182	13.5567707219369	0	0	29.8096941339896	41.9713069408389	10.5860848054383	7.10979754127753	17.9491971222008	33.4834960968389	0	0	5.13897373760794	4.89548347551778	7.10979754127753	64.6901258832005	0	5.74951183328391	9.87583669140799	0	5.74951183328391	11.6009398902325	21.3108394719714	10.0232911534076	0	15.9214401674658	53.4360730615829	5.02263331374133	6.07602010683388	0	86.46	10.0232911534076	13.2123341684008	0	21.9916917468636	5.02263331374133	5.563451491697	31.3849188534962	30.3414883806803	0	0	21.4767765816405	28.0553589860709	5.787344880337	11.943620293703	5.73031283650387	0.988861169725092	-0.265524166456706	10.9960757696355	2.95583057760141	0	-2.66410256934221	0.0625	23	2	5	0	0	0	2	0	2	4	1	7	5	0	0	0	2	2.8921	89.1837000000001	5.64975198166584
CHEMBL4085354	COc1ccc(C(=O)/C=C/c2ccc(OCCCN3CCCCC3)c(OC)c2)cc1	12.3563682724331	-0.06050080028161	12.3563682724331	0.06050080028161	0.318766720621839	409.526	378.278	409.225308472	160	0	0.185354755146864	-0.496767786372634	0.496767786372634	0.185354755146864	0.966666666666667	1.73333333333333	2.43333333333333	16.5139960450649	10.0882469224476	2.10043613281646	-2.2576015625917	2.28543690370055	-2.30806103279505	6.06406654617743	0.104289231584495	1.53016161226836	838.727170480192	21.1835875080583	17.9332134295544	17.9332134295544	14.6902031456512	10.5904362737822	10.5904362737822	7.44069829115396	7.44069829115396	5.31430466221893	5.31430466221893	3.58380189263254	3.58380189263254	-2.79	7374088.78089425	21.9078354221359	11.4092904677459	6.35752624349987	178.799302085771	19.1104985922506	5.74951183328391	17.2822686129328	0	0	0	4.79453718407182	0	0	0	18.5632087982215	80.3896516899037	12.1082078976096	20.826477047068	19.005126045472	11.8592650531988	0	4.89990973085048	0	25.683286491704	40.4607462648057	59.6674925694591	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	51.1439009420211	0	0	41.6047266591699	48.5405895860652	0	6.07602010683388	0	48	0	4.79453718407182	0	5.78324494636494	17.9198452894938	30.0280531871034	32.3519776806032	50.6371035700693	18.1991012053848	4.89990973085048	14.2105888614001	16.541499954497	0	14.8680878202856	0	1.50190034016656	2.07244104924491	12.7898757808041	8.33141639148627	4.16052349224907	3.23425517126649	0.4	30	0	5	0	1	1	2	0	2	5	0	5	10	0	1	1	3	4.85470000000001	119.7555	5.02090709936167
CHEMBL4077042	COc1ccc(C(=O)/C=C/c2ccc(OCCCN3CCOCC3)c(OC)c2)cc1	12.3485557724331	-0.069389689170499	12.3485557724331	0.069389689170499	0.337582079723185	411.498	382.266	411.204573028	160	0	0.185354755146864	-0.496767786372634	0.496767786372634	0.185354755146864	1.03333333333333	1.8	2.5	16.5144349846844	10.0883298215957	2.10225520148041	-2.25927415966061	2.28485945968396	-2.36788159362912	6.06406515038818	0.035729729990693	1.53016161226836	841.174834732816	21.1835875080583	17.6343549388317	17.6343549388317	14.6902031456512	10.1677865429719	10.1677865429719	6.99241055506994	6.99241055506994	4.96932621663196	4.96932621663196	3.22556521132267	3.22556521132267	-2.83	7374088.78089425	21.8687633755711	11.3795695326034	6.33699294662109	177.547905200882	18.9474518152002	5.74951183328391	17.2822686129328	0	0	0	9.6944469149223	0	0	0	12.1423871752955	54.4584956322265	25.1977207094347	34.0402409760938	23.741988999272	11.8592650531988	0	4.89990973085048	0	6.42082162292601	53.6745101938315	59.6674925694591	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	64.357664871047	4.73686295380005	0	22.3422617903918	48.5405895860652	0	6.07602010683388	0	57.23	0	4.79453718407182	0	5.78324494636494	23.6693571227777	50.5818180946705	0	50.6371035700693	18.1991012053848	4.89990973085048	18.9474518152002	21.8534822308547	0	14.7352753202856	0	1.48019895127767	2.01332063612634	12.7106314201022	4.27570458076564	5.21555572560251	3.21583113498531	0.375	30	0	6	0	1	1	2	0	2	6	0	6	10	0	1	1	3	3.701	116.7235	5.10292299679058
CHEMBL4063094	COc1ccc(C(=O)/C=C/c2ccc(OCCCn3nc(C)cc3C)c(OC)c2)cc1	12.3651710053318	-0.077686996259014	12.3651710053318	0.077686996259014	0.265668965248955	420.509	392.285	420.204907376	162	0	0.185354755146864	-0.496767786372634	0.496767786372634	0.185354755146864	1	1.7741935483871	2.41935483870968	16.514002273191	10.088344803368	2.06913474354033	-2.11525248625246	2.28527491217165	-2.0735751283178	6.0640803535934	0.104288889373508	1.57211834822349	1051.8839940695	22.2169677028779	18.4222433883113	18.4222433883113	14.9947335982915	10.1825446064382	10.1825446064382	7.18863969160413	7.18863969160413	4.86455328437749	4.86455328437749	3.22826218373785	3.22826218373785	-3.54	10424848.2573665	22.1520910399409	10.4774327414662	5.9781000823373	182.614800888932	14.2105888614001	5.74951183328391	17.2822686129328	0	0	0	9.47634011921701	0	5.09868180830104	0	12.1423871752955	67.9515154771434	24.222957515384	26.5204050419165	19.005126045472	11.8592650531988	0	9.78048474344623	0	26.8130524282198	20.826477047068	77.1217156276177	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	36.3902067368792	6.54475640591258	13.8474743993812	33.7301177800887	54.6069566545268	0	6.07602010683388	0	62.58	0	4.79453718407182	0	5.78324494636494	23.6693571227777	35.6663973435164	0	50.6371035700693	29.8046413402206	18.0887860764533	14.2105888614001	18.4736661079383	0	12.3651710053318	4.46028743471376	3.62953236772298	1.94581758864838	14.7086435845637	4.14914413340599	5.39988172918963	3.20118938181876	0.28	31	0	6	0	0	0	2	1	3	6	0	6	10	0	0	0	3	4.88234000000001	121.1655	5.32057210338788
CHEMBL4101265	COc1ccc(C(=O)/C=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1	12.3335813004574	-0.071798564566387	12.3335813004574	0.071798564566387	0.47800196928084	397.471	370.255	397.188922964	154	0	0.185354755146864	-0.496767786372634	0.496767786372634	0.185354755146864	1.03448275862069	1.79310344827586	2.48275862068966	16.5152736545793	10.08839979439	2.10970529111422	-2.25988186676607	2.28342423490246	-2.38224561608653	6.06406139504058	0.032086118620957	1.57766465696975	825.661880280177	20.4764807268718	16.9272481576452	16.9272481576452	14.1902031456512	9.66778654297187	9.66778654297187	6.63885716447666	6.63885716447666	4.75816185924366	4.75816185924366	3.03998289881954	3.03998289881954	-2.83	4507694.35485458	20.8927909962448	10.6426895578047	6.07300348910964	171.182963086485	18.9474518152002	12.3563937977968	17.2822686129328	0	0	0	9.6944469149223	0	0	0	12.1423871752955	48.0376740093005	25.1977207094347	27.4333590115809	23.741988999272	11.8592650531988	0	4.89990973085048	0	0	53.6745101938315	59.6674925694591	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	64.357664871047	4.73686295380005	0	15.9214401674658	48.5405895860652	0	6.07602010683388	0	57.23	0	4.79453718407182	0	5.78324494636494	23.6693571227777	44.1609964717445	0	50.6371035700693	18.1991012053848	4.89990973085048	18.9474518152002	21.8141567113309	0	14.6509061681628	0	1.47344642900292	1.98828396020017	12.6778030860885	3.32156435692473	4.86521178815943	3.20862750013061	0.347826086956522	29	0	6	0	1	1	2	0	2	6	0	6	9	0	1	1	3	3.3109	112.1065	5.03668448861389
CHEMBL3289080	COc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1OC	12.5728417107584	-0.133456265222138	12.5728417107584	0.133456265222138	0.417255006920101	358.397	340.253	358.131742436	134	0	0.185549925929303	-0.492869525173056	0.492869525173056	0.185549925929303	1	1.81481481481482	2.62962962962963	16.5078100996505	10.0889280164915	2.10064631506358	-2.07503686928167	2.28662389669457	-1.97280601982255	6.10831927398437	0.104252745800634	1.69388786288834	1174.83740826568	18.8027541405049	15.0228114279774	15.0228114279774	13.2070398980568	8.50875091547398	8.50875091547398	6.05668327368654	6.05668327368654	4.51784204542988	4.51784204542988	3.1621395254158	3.1621395254158	-3.6	2502590.26606127	16.8462809917355	6.95685763888889	3.0373079279021	155.804354889849	14.4577044285473	0	17.2822686129328	0	0	0	9.77851570501903	0	0	0	18.1991012053848	42.4838755559758	28.0494442098559	25.4302237950198	14.2682630916719	33.6651149173609	0	9.96795704189442	0	0	14.2195950825551	72.0611797126853	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	29.9707970708144	0	0	16.0519166706173	60.8038002261398	0	27.881869970996	0	64.21	0	4.79453718407182	0	5.78324494636494	17.0624751582648	27.4997778590106	6.07602010683388	44.6915599663869	24.2654682738464	16.034324110356	9.4737259076001	10.4712984660493	0	20.3685811900007	2.21720647167117	3.19599746885007	0.973149061654585	15.1598363216639	5.00838968669551	0	3.10554133341478	0.090909090909091	27	1	5	0	0	0	2	2	4	4	1	5	5	0	0	0	4	4.6294	106.5102	5.22257317761069
CHEMBL3633516	COc1ccc(C(=O)C2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3NC2c2cccs2)cc1	13.6276934692646	-0.443023604248352	13.6276934692646	0.002649063298413	0.329530394183114	524.624	500.432	524.118811868	186	0	0.210589091034816	-0.496767789665123	0.496767789665123	0.210589091034816	0.944444444444444	1.66666666666667	2.25	32.1667369901555	10.0181975574129	2.38640827583212	-2.31797361237207	2.43916453094713	-2.38199806784069	8.00184272493421	0.098046877566913	1.55040983314897	1346.85983154401	25.233475560823	20.0502317808328	21.6832249426883	17.5707432032131	10.9820689698243	12.7413745923341	7.80900016074857	9.89699088834807	5.84225241237431	8.01287015060555	4.05370560165888	6.09298917141356	-3.7	264465828.668852	24.014743224886	10.1152163582539	4.24281743759878	215.877505340534	24.3732432123106	10.9994498632661	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	21.5341494945368	17.8282520178527	47.8446322496972	16.0040501770953	34.4810309942581	23.741988999272	28.8819157736908	0	14.8734660574975	0	16.4482153409508	33.8649815622205	64.3515980035571	0	34.3859033228325	24.3732432123106	0	22.9980473331356	23.0986708273258	54.3458391989547	0	0	21.2769766986181	59.0674357999795	0	11.3878559896969	0	96.73	5.24993802998217	4.79453718407182	0	11.8250857755129	39.5423398046532	10.4405986853983	11.7618849493911	64.0414443168913	34.3216334852078	15.6231550137125	18.9474518152002	23.5325557125687	2.97397666865695	14.6596876405174	10.9577113578061	4.82551381258761	2.77078390207938	14.4890534377657	0	0	6.29071746801812	0.24	36	1	9	0	1	1	2	2	4	11	1	11	8	0	0	0	5	4.683	138.5042	4.01818139282934
CHEMBL3906997	COc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccc(N(C)C)cc2)cc1	12.9278363300514	-0.023615999200414	12.9278363300514	0.023615999200414	0.194611502938708	534.638	504.398	534.19369106	198	0	0.202803142721214	-0.496767789677666	0.496767789677666	0.202803142721214	0.842105263157895	1.47368421052632	2	32.1665564860494	10.1332766692959	2.21521828116027	-2.16214168375204	2.41490177911077	-2.08694815892295	7.9939775776543	0.101760617915919	1.74767600576274	1377.01874801498	27.233475560823	22.2189535978658	23.0354501787935	18.392110408259	11.733469484406	12.7190680440595	8.40678421773761	9.34928285859734	5.92494681719312	6.85389581566068	3.88352097755634	4.72991836952719	-4.18	402215171.60013	26.8709603659301	11.9108329475442	5.54647886395555	225.847750804409	23.8473615460507	5.74951183328391	28.2631095927534	5.74951183328391	0	0	9.36163683186318	0	0	10.1973636166021	11.7618849493911	60.6636706846161	36.5970194981155	34.1920437718569	23.741988999272	23.2325161704396	0	14.7644632643934	0	5.15643648182071	53.1872974680618	66.2271221763131	0	40.0732895975161	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	68.8350959479697	0	0	10.3579886757688	65.8201071664368	0	17.0752422643805	0	87.94	0	4.79453718407182	0	11.5360985531117	39.5423398046532	16.9382240410641	11.7618849493911	52.7046584389566	59.9605557547659	10.1973636166021	18.9474518152002	23.6995897880145	1.31929217057193	14.9548550647338	9.53242378259334	3.22718893992607	2.92810496430439	18.7437027015886	0	0	10.261509254934	0.25	38	0	9	0	0	0	3	1	4	10	0	10	11	0	0	0	4	5.00970000000001	148.8265	4.65757731917779
CHEMBL3822892	COc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1	12.4364104004815	-0.05556572996508	12.4364104004815	0.05556572996508	0.31104000473739	430.486	408.31	430.131090804	158	0	0.210015060076763	-0.496767789677666	0.496767789677666	0.210015060076763	0.966666666666667	1.6	2.13333333333333	32.16655597893	10.1407782478725	2.19201360276508	-2.13386866765578	2.40482540489846	-2.12617951973402	7.99389373988626	0.101762330904047	1.79522435046525	1011.17124723662	21.6729976285079	17.039689194797	17.8561857757247	14.5151003105473	8.82866038260738	9.81425894226086	6.03055133924055	6.97304998010028	4.33182006287318	5.27489122376215	2.77284781239046	3.52382182583557	-3.4	6773167.84229296	21.3122597682038	9.39849062098086	4.27687197992234	177.610965416596	24.7901220854664	5.74951183328391	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	11.7618849493911	36.3982024107697	11.126902983394	34.1920437718569	23.741988999272	17.5451298957561	0	14.8734660574975	0	5.15643648182071	40.0347140421232	41.9616539024667	0	34.3859033228325	24.7901220854664	0	22.9980473331356	11.7618849493911	54.8487547757193	0	0	10.3579886757688	41.5546388925904	0	11.3878559896969	0	110.72	0	4.79453718407182	0	11.5360985531117	45.1057912963502	0	37.7673800141191	43.5079999520472	0	10.1973636166021	24.7901220854664	22.5043114814511	1.19936946229109	12.4364104004815	8.66088498188787	1.21210024808773	8.78393671078729	10.3766023826447	0	0	6.15971766570203	0.25	30	2	9	0	0	0	2	1	3	10	1	10	9	0	0	0	3	2.6683	113.3129	4.00921730819686
CHEMBL4103124	COc1ccc(C(=O)C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccc(OC)cc2)cc1.[Br-]	13.1140585721331	0	13.1140585721331	0	0.285720907991668	503.396	480.212	502.089204696	166	0	0.236798567371267	-1	1	0.236798567371267	0.818181818181818	1.45454545454545	2.12121212121212	79.9040004891497	10.0561389095663	2.23212373717717	-2.07303106792888	2.31237160993583	-2.99600656605368	6.09959011231518	-0.670719131839239	2.5919964498051E-06	1424.29913538239	22.0787750224437	18.3399334897421	19.9259300288568	15.6733663932456	10.4225490079404	10.4225490079404	7.63168439187416	7.63168439187416	5.78080659296102	5.78080659296102	4.11990340366267	4.11990340366267	-3.64	36970639.7733549	22.5502560960517	9.46487810445581	4.21689638820535	201.908783612743	31.4391552806736	17.0157243841841	6.19684357161308	18.021929347126	0	0	4.79453718407182	0	4.56709964779136	0	18.1991012053848	54.5973036161545	33.4824191984015	14.2195950825551	35.8168135915896	27.5890948105271	0	4.98397852094721	0	6.54475640591258	14.2195950825551	90.623066953311	0	22.7564031531133	31.0222764075177	0	11.4990236665678	0	24.9868185498672	6.54475640591258	0	10.3579886757688	85.059615461614	0	33.0632293507076	0	55.2	0	4.79453718407182	0	29.3094522044038	5.563451491697	44.5622530172754	0	26.3523292194783	59.2948797670973	23.183079726332	9.4737259076001	12.5482876412781	0	16.6763043134048	2.28283066805159	4.68270076083159	1.54993245117343	25.4473594237648	1.98968466553288	0.221226773116654	3.26833996951293	0.111111111111111	33	1	5	0	0	0	3	2	5	3	1	6	6	0	0	0	5	2.1797	125.3122	4.55129368009492
CHEMBL4094445	COc1ccc(C(=O)C[n+]2ccc3c([nH]c4ccccc43)c2C)cc1.[Br-]	12.602301744772	0	12.602301744772	0	0.399347070449487	411.299	392.147	410.062989948	132	0	0.227033292022105	-1	1	0.227033292022105	1.03846153846154	1.76923076923077	2.5	79.9040003818952	10.1055448424393	2.18345279756017	-2.03238667894225	2.25080259179745	-2.99600517538542	6.06937266466823	-0.687394108549335	1.95999812651019E-06	1084.51770535957	17.3885405781318	14.6222841225197	16.2082806616344	12.169035095596	8.23880936719867	8.23880936719867	6.13998625052689	6.13998625052689	4.68595770805448	4.68595770805448	3.23623619440961	3.23623619440961	-2.66	902146.114352603	18.1406969461574	7.29664759535346	3.10306083224411	161.738144177172	26.7022923268735	11.2662125509002	6.19684357161308	18.021929347126	0	0	4.79453718407182	0	4.56709964779136	0	18.1991012053848	30.331835342308	34.8427049063951	7.10979754127753	31.0799506377895	27.5890948105271	0	4.98397852094721	0	13.4684936056032	7.10979754127753	72.051526674313	0	5.74951183328391	26.2854134537177	0	5.74951183328391	0	17.8770210085897	6.54475640591258	6.92373719969062	16.0519166706173	60.7941471877676	0	21.8058498641621	0	45.97	0	4.79453718407182	0	22.7646957984912	12.1082078976096	22.4768412633649	10.7724484289296	19.2425316782008	41.9531486929415	23.183079726332	4.73686295380005	7.13302928222828	0	16.0683817327053	2.38470128512558	3.92228452926907	0.825086101520015	17.5480175359281	1.98548611111111	2.34968471802301	1.61666203742284	0.142857142857143	26	1	4	0	0	0	2	2	4	2	1	5	4	0	0	0	4	0.81252	98.0612	4.57348873863543
CHEMBL4090267	COc1ccc(C(=O)C[n+]2ccc3c(c2)[nH]c2ccccc23)cc1.[Br-]	12.4500795225498	0	12.4500795225498	0	0.403003949674563	397.272	380.136	396.047339884	126	0	0.227021951316972	-1	1	0.227021951316972	1	1.72	2.48	79.904000366704	10.11529770651	2.14055102477134	-2.01130248197474	2.22949476375348	-2.99600494797077	6.0604110926839	-0.681470649346055	1.8224983215016E-06	1038.63183726578	16.5182970901287	13.6996343917093	15.2856309308241	11.7415147406675	7.81207659379066	7.81207659379066	5.76678268982336	5.76678268982336	4.24251942012534	4.24251942012534	2.97736483589058	2.97736483589058	-2.66	589675.684078685	17.1723942720525	7.06908529607605	3.27875574280954	155.373202062775	26.7022923268735	11.2662125509002	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	18.1991012053848	30.331835342308	27.9189677067045	7.10979754127753	31.0799506377895	27.5890948105271	0	4.98397852094721	0	6.54475640591258	7.10979754127753	72.5544422510776	0	5.74951183328391	26.2854134537177	0	5.74951183328391	0	17.8770210085897	6.54475640591258	0	10.3579886757688	66.9909907593807	0	21.8058498641621	0	45.97	0	4.79453718407182	0	22.7646957984912	12.1082078976096	16.7829132685164	10.7724484289296	31.375265815124	29.0935209279407	23.183079726332	4.73686295380005	7.03058072255749	0	15.8478724734461	2.36099758142188	2.81296816074636	0.816492994524131	17.4498750567142	3.93134259259259	0.303208380574452	1.61332870408951	0.1	25	1	4	0	0	0	2	2	4	2	1	5	4	0	0	0	4	0.5041	93.3242	4.25336580106242
CHEMBL4100495	COc1ccc(C(=O)C[n+]2ccc3c4ccccc4n(C)c3c2)cc1.[Br-]	12.5384086041824	0	12.5384086041824	0	0.362664846304206	411.299	392.147	410.062989948	132	0	0.227021952406139	-1	1	0.227021952406139	1	1.69230769230769	2.42307692307692	79.9040003819088	10.1152678983444	2.1548534181058	-2.0173977623596	2.25892213932309	-2.99600515412825	6.06887379973611	-0.681507448197398	1.95999811041022E-06	1084.51770535957	17.3885405781318	14.6468479872093	16.232844526324	12.169035095596	8.20650378479058	8.20650378479058	6.14393023710063	6.14393023710063	4.65184323092364	4.65184323092364	3.27634999699519	3.27634999699519	-2.66	869315.846688443	18.1406969461574	7.29664759535346	3.10306083224411	161.948115663767	26.2854134537177	11.2662125509002	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	18.1991012053848	30.331835342308	34.9666396893816	7.10979754127753	31.0799506377895	27.5890948105271	0	4.56709964779136	7.04767198267719	6.54475640591258	7.10979754127753	72.5544422510776	0	5.74951183328391	26.2854134537177	0	5.74951183328391	0	17.4601421354338	13.5924283885898	0	10.3579886757688	66.9909907593806	0	21.8058498641621	0	35.11	0	4.79453718407182	0	22.7646957984912	12.1082078976096	11.2662125509002	16.2891491465459	19.2425316782008	35.1598879964023	35.880239904315	4.73686295380005	9.24207816450948	0	12.5384086041824	2.43044202586632	2.9938898349716	0.825824341387945	17.6471512912821	4.00689814814815	0.309319491685563	3.6726547646331	0.142857142857143	26	0	4	0	0	0	2	2	4	3	0	5	4	0	0	0	4	0.5145	97.9445	4.45345733652187
CHEMBL4062321	COc1ccc(C(=O)C[n+]2ccc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2)cc1.[Br-]	12.8488404078118	0	12.8488404078118	0	0.25443302634116	521.842	499.666	520.055317724	166	0	0.227021952421689	-1	1	0.227021952421689	0.909090909090909	1.60606060606061	2.33333333333333	79.9040004962025	10.1151871176617	2.17200624602234	-2.07397032014439	2.28519736579036	-2.99600648739871	6.30100740430396	-0.681510587516357	2.59199618460589E-06	1427.05402288455	22.0787750224437	18.0413203181636	20.3832458032967	15.6185248383792	10.4394207874513	10.8173852604605	7.79752447132579	8.23396025179777	5.76467094530512	6.01664726064461	4.10978390368461	4.23577206135436	-3.15	33330800.9690283	23.0231754272569	9.77309976862999	4.65405567561308	207.308476096713	26.2854134537177	11.2662125509002	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	41.9327752325406	48.0280209709283	39.4863574263584	7.10979754127753	31.0799506377895	39.1900347007596	0	4.56709964779136	0	13.0895128118252	7.10979754127753	107.405995330362	0	5.74951183328391	26.2854134537177	0	5.74951183328391	11.6009398902325	17.4601421354338	13.0895128118252	0	15.9214401674658	91.2564590332271	5.02263331374133	21.8058498641621	0	35.11	0	4.79453718407182	0	29.3094522044038	5.563451491697	28.3503029881703	16.3358999206266	19.2425316782008	47.1621456301741	41.0957785617125	16.3378028440326	9.4305606263165	6.07126127107489	12.8488404078118	3.09598407010445	4.08771496597064	0.791393481611146	25.6436008141014	4.03720445872292	0.988453201428663	1.61609781396869	0.111111111111111	33	0	4	0	0	0	3	2	5	3	0	6	6	0	0	0	5	2.6792	127.5175	5.26760624017703
CHEMBL4291331	COc1ccc(C(=O)Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccccc32)cc1	12.9579820596104	-1.1528917609404	12.9579820596104	0.008034979423868	0.321128631121741	467.528	450.392	467.060962644	162	0	0.323207466916259	-0.496767789633558	0.496767789633558	0.323207466916259	1.15625	1.875	2.5625	32.1811994433923	10.1159482994285	2.33508077864726	-2.099380817129	2.32545611227535	-2.32789356744317	8.26385988377329	-0.139806111786792	1.69761679554473	1280.4632223651	22.8276981668872	16.8487101098627	18.4817032717182	15.3674123983537	9.46799494798263	10.6927398193742	6.85813363156468	8.53389922076083	4.82494913735707	6.20272739845249	3.27110678126296	4.4955254201832	-3.5	19724366.3321545	21.7214663643235	8.9313793502139	4.27345154690309	192.032055814316	14.4104899964321	22.4392068227554	5.78324494636494	0	5.90717972935151	5.96930528795185	19.2835212830659	4.98397852094721	0	0	36.112492529361	36.3982024107697	11.6394715985309	29.5930918963127	24.2270019008562	63.0694439837315	0	14.450987899589	0	6.54475640591258	13.6545539471901	64.8239290512799	0	5.74951183328391	4.73686295380005	0	5.74951183328391	23.9797583924378	55.1923332908471	16.1338307740562	0	16.1823931737687	53.4360730615829	0	17.1094215420664	0	101.73	18.4212414232159	14.3836115522155	0	21.5536719517265	22.6540685405971	22.1784953978579	0	42.0183855697492	24.2654682738464	4.98397852094721	22.0612637916874	7.03265797270962	6.16306322389562	42.5018428384848	9.02111584089024	1.92243957626669	-0.72792550238467	14.1515332645482	1.5440991643571	-0.497542154802048	1.55538244270111	0.136363636363636	32	1	8	0	1	1	2	1	3	8	1	10	7	0	1	1	4	3.2136	124.5723	5.05799194697769
CHEMBL3792847	COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1	13.653611845973	-4.69136326058201	13.653611845973	0.040625	0.515276113754168	401.409	387.297	401.069734348	142	0	0.416821842175633	-0.496751338025134	0.496751338025134	0.416821842175633	0.928571428571429	1.5	2.03571428571429	32.1665813904399	10.0376291255943	2.38231609776233	-2.31309762669039	2.48602214944054	-2.30033063824377	7.99385317635017	-0.137552649983785	1.90340614045098	1020.01149937796	19.8885405781318	14.6567048470051	15.4732014279328	13.3971967134068	8.3552463842472	9.17174296517493	6.08734753270692	7.17112448919374	4.39786758546355	5.52813596429748	3.11524191320435	4.17317823764399	-2.93	2408502.76171001	18.4340893948141	6.90591988441772	3.11413185449338	163.289203955184	4.73686295380005	5.74951183328391	0	0	5.90717972935151	6.17629851744348	9.6944469149223	0	13.1712451430245	0	36.0273532232376	42.4645694792313	9.79096695103555	29.6114730740386	22.7026452808963	29.0438372281097	0	0	0	15.967265468479	12.009707272128	77.8569407364717	0	5.74951183328391	9.63677268465053	24.5460176923916	5.74951183328391	11.7618849493911	13.016977270629	6.17629851744348	0	15.9214401674658	76.5210047041133	0	0	0	29.54	23.210381230189	17.9657823270963	0	5.74951183328391	11.3747725493671	21.9237010879588	29.8379592899807	24.2654682738464	24.2654682738464	0	4.73686295380005	45.8753347191596	1.47855250208312	16.318477313765	0	-0.337842603090619	-0.699950869236584	17.6903905894824	-4.69136326058201	0	1.28306827508577	0.095238095238095	28	0	3	0	1	1	3	0	3	3	0	7	2	0	0	0	4	6.1571	101.4725	6.37059040089728
CHEMBL3792415	COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)c(F)c1	14.4617925642479	-0.599501133786848	14.4617925642479	0.011394557823129	0.629203454596119	351.402	337.29	351.072927908	124	0	0.265383636969211	-0.496657543790902	0.496657543790902	0.265383636969211	0.96	1.56	2.12	32.1665811137992	10.1106339557552	2.2955598003608	-2.30721090870251	2.47974008271946	-2.28750548633103	7.99385061399483	0.099414105127687	1.86001373482341	927.914907170291	17.3885405781318	13.4007759009867	14.2172724819144	12.1858718480016	7.72728191123798	8.5437784921657	5.52385095973718	6.607627916224	4.04198442735484	5.17225280618877	2.84013029719033	3.89806662162997	-2.79	761268.053610774	15.7211461187351	6.25682424130105	2.66340115460312	148.593191034935	4.73686295380005	11.5667326743298	0	0	5.90717972935151	0	9.6944469149223	4.39041504767482	0	0	36.0273532232376	36.3982024107697	15.8573340194972	24.0480215823416	13.9218151855467	29.0438372281097	0	0	0	9.79096695103555	12.009707272128	78.1107100858206	0	5.74951183328391	9.63677268465053	15.7651875970419	5.74951183328391	11.7618849493911	13.016977270629	0	5.8172208410459	10.3579886757688	76.5210047041133	0	0	0	29.54	11.7244005703974	9.18495223174664	0	5.563451491697	5.74951183328391	21.1657395004027	19.2425316782008	22.7281617487032	48.5309365476929	0	4.73686295380005	19.4812917454886	1.60147881381152	16.6800504430167	0	1.52327984588897	-0.623202003023432	19.540852607623	0	0	1.46291521386128	0.05	25	0	3	0	1	1	3	0	3	3	0	5	2	0	0	0	4	5.2774	96.4285	6.39040559077478
CHEMBL3792454	COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)c(OC)c1	13.5003944633409	-0.134534202569917	13.5003944633409	0.134534202569917	0.645246401875543	363.438	346.302	363.092914404	130	0	0.266173649095122	-0.496623981953965	0.496623981953965	0.266173649095122	0.846153846153846	1.46153846153846	2.03846153846154	32.1665811636951	10.1035275132739	2.29744719962202	-2.3097881155107	2.48316431036706	-2.28376187836776	7.99385204159495	0.099506641951798	1.86694132577797	940.995140020855	18.0956473593183	14.4310597184413	15.247556299369	12.7238766504624	8.15067211042916	8.96716869135688	5.74428824441253	6.82806520089936	4.27442529243016	5.40469367126408	3.01908258911128	4.07701891355092	-2.92	1322293.06595346	16.5431713651248	6.76622448979592	2.70260150060745	155.906142975912	9.4737259076001	11.4990236665678	0	0	5.90717972935151	0	9.6944469149223	0	0	0	36.0273532232376	36.3982024107697	15.8573340194972	31.1578191236192	14.2682630916719	29.0438372281097	0	0	0	9.79096695103555	19.1195048134055	72.2934892447747	0	11.4990236665678	14.3736356384506	11.3747725493671	11.4990236665678	11.7618849493911	20.1267748119066	0	0	10.3579886757688	76.5210047041133	0	0	0	38.77	0	4.79453718407182	0	5.90717972935151	17.0624751582648	21.1657395004027	0	49.0804909681815	48.5309365476929	0	9.4737259076001	10.6841878622687	1.66973370064279	17.3521961346267	0	2.23884107037877	1.00059429327286	21.0781371881219	0	0	3.14297641735502	0.095238095238095	26	0	4	0	1	1	3	0	3	4	0	5	3	0	0	0	4	5.1469	103.0225	6.36653154442041
CHEMBL2337945	COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1F	14.0699128663811	-0.554347468925842	14.0699128663811	0.117175925925926	0.629203454596119	351.402	337.29	351.072927908	124	0	0.262514123853449	-0.493686909617644	0.493686909617644	0.262514123853449	0.96	1.56	2.12	32.1665811137995	10.114787097627	2.28525268989753	-2.30674046813282	2.4790278173271	-2.28083787805207	7.99385046534459	0.099750849111271	1.84335378574818	927.914907170291	17.3885405781318	13.4007759009867	14.2172724819144	12.1858718480016	7.72728191123798	8.5437784921657	5.52739946945279	6.61117642593962	4.03406819992761	5.16433657876154	2.8519428486868	3.90987917312645	-2.79	765350.39309177	15.7211461187351	6.25682424130105	2.66340115460312	148.593191034935	4.73686295380005	0	11.5667326743298	0	5.90717972935151	0	9.6944469149223	4.39041504767482	0	0	36.0273532232376	42.4645694792313	15.3544184427325	18.4845700906447	13.9218151855467	29.0438372281097	0	0	0	9.79096695103555	12.009707272128	78.1107100858206	0	5.74951183328391	9.63677268465053	15.7651875970419	5.74951183328391	11.7618849493911	13.016977270629	0	5.8172208410459	10.3579886757688	76.5210047041133	0	0	0	29.54	5.8172208410459	9.18495223174664	0	17.2201430543324	0	21.1657395004027	19.2425316782008	22.7281617487032	48.5309365476929	0	4.73686295380005	19.0043657513255	1.62010690548028	16.8062796569245	0	1.87005422230621	-0.713326115940203	19.6821043660424	0	0	1.39708188052795	0.05	25	0	3	0	1	1	3	0	3	3	0	5	2	0	0	0	4	5.2774	96.4285	6.37778597703371
CHEMBL3233705	COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1	12.9811666704038	-0.608286409030091	12.9811666704038	0.200241285315654	0.153398268119321	485.54	458.324	485.195070964	184	0	0.266863338093016	-0.496767769851722	0.496767769851722	0.266863338093016	1	1.72222222222222	2.44444444444444	16.4796602066126	10.0464288197864	2.17533278593867	-2.1955552486023	2.20400518466061	-2.40291329010767	5.9430733996422	-0.123632939061716	1.47253930241453	1343.89010360203	25.3298518780003	19.7320246267625	19.7320246267625	17.5503764909573	11.4038704608462	11.4038704608462	8.15193547745808	8.15193547745808	5.69729386973653	5.69729386973653	3.80986261005101	3.80986261005101	-4.56	183538922.609676	24.5609718866726	11.7227876661102	6.3080419921875	208.064481645354	19.7744930325536	18.1059056310807	0	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	30.331835342308	66.0883141923852	28.739240102225	13.1516383704255	24.270053300521	28.793304497618	0	15.7808637230747	0	12.462662452074	13.7166795057905	101.759622975077	0	11.4990236665678	20.2706111097276	0	11.4990236665678	0	41.7641113393659	11.2153588069978	0	21.4848916591628	85.0692684999863	0	16.9789450389149	0	112.68	5.90717972935151	9.58907436814364	0	18.5559025230124	23.4832967811908	22.029827915475	6.07602010683388	67.1968507939255	30.4623118454595	10.3007671249535	14.6809789323774	11.1950627166465	0	27.4073565411494	12.7774436364433	4.96550201943676	0.49877820149915	21.8247917083905	5.32925210764981	0.253478037998691	1.58166836411927	0.142857142857143	36	4	8	0	0	0	3	1	4	5	4	8	10	0	0	0	4	4.1152	137.1511	6.53760200210104
CHEMBL4070891	COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2OC)Cc2c[nH]c3ccccc23)cc1	13.0795848802803	-0.64165044909056	13.0795848802803	0.180422482443136	0.135434566509277	515.566	486.334	515.205635648	196	0	0.2668633560376	-0.496767769851722	0.496767769851722	0.2668633560376	1	1.78947368421053	2.52631578947368	16.5152460984199	10.0461609482041	2.18503145657569	-2.20411575968224	2.28963687159587	-2.40325010296543	5.94323775849661	-0.123633559827141	1.53133336004031	1428.03995322326	26.9072021471899	21.0629226480368	21.0629226480368	18.4990648959411	11.9329095632087	11.9329095632087	8.49319646981417	8.49319646981417	5.9937131072739	5.9937131072739	4.03534311979422	4.03534311979422	-4.76	451837171.034776	26.3072046547666	12.4657330419084	6.51079395085066	219.542968989258	24.5113559863537	12.3563937977968	11.4990236665678	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	24.2654682738464	66.0883141923852	28.739240102225	20.261435911703	29.0069162543211	28.793304497618	0	15.7808637230747	0	12.462662452074	20.826477047068	95.6932559066157	0	17.2485354998517	25.0074740635277	0	17.2485354998517	0	48.8739088806435	11.2153588069978	0	21.4848916591628	79.0029014315247	0	16.9789450389149	0	121.91	5.90717972935151	9.58907436814364	0	18.5559025230124	34.7962601061717	16.4663764237781	19.2618377549453	55.05446361863	30.4623118454595	10.3007671249535	19.4178418861774	16.7762583947825	0	27.6272408249185	12.8294210184455	4.8082829390309	0.748230668392474	19.7262394595397	5.20907235519327	0.180422482443136	3.09483185725397	0.172413793103448	38	4	9	0	0	0	3	1	4	6	4	9	11	0	0	0	4	4.1238	143.7031	6
CHEMBL3354913	COc1ccc(C(=O)N[C@H](COc2cccc(/C=C/C(=O)NO)c2)Cc2c[nH]c3ccccc23)cc1	13.0070308244517	-0.623741780040488	13.0070308244517	0.210375688024497	0.153398268119321	485.54	458.324	485.195070964	184	0	0.266863355897988	-0.496767769851722	0.496767769851722	0.266863355897988	1.02777777777778	1.83333333333333	2.61111111111111	16.4796948201023	10.0462882465079	2.17601553866146	-2.19646076247608	2.20620205331487	-2.40297401889304	5.94312758675081	-0.123633229422432	1.50648124531857	1361.14010360203	25.3298518780003	19.7320246267625	19.7320246267625	17.5503764909573	11.4038704608462	11.4038704608462	8.15538980115203	8.15538980115203	5.67528634155982	5.67528634155982	3.84270046435113	3.84270046435113	-4.56	181336691.296926	24.5609718866726	11.7227876661102	6.3080419921875	208.064481645354	19.7744930325536	18.1059056310807	0	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	30.331835342308	66.0883141923852	28.739240102225	13.1516383704255	24.270053300521	28.793304497618	0	15.7808637230747	0	12.462662452074	13.7166795057905	101.759622975077	0	11.4990236665678	20.2706111097276	0	11.4990236665678	0	41.7641113393659	11.2153588069978	0	21.4848916591628	85.0692684999863	0	16.9789450389149	0	112.68	5.90717972935151	9.58907436814364	0	18.5559025230124	23.4832967811908	22.029827915475	6.07602010683388	61.1304837254639	36.5286789139211	10.3007671249535	14.6809789323774	11.227814930044	0	27.53813854518	12.8323272973252	4.90343767103125	0.429592674000616	21.804981512695	5.28997638943225	0.227872338750316	1.57919197487478	0.142857142857143	36	4	8	0	0	0	3	1	4	5	4	8	10	0	0	0	4	4.1152	137.1511	5.41116827440579
CHEMBL3746702	COc1ccc(C(=O)Nc2ccc3c(c2)c(CC(=O)NCCN(C)C)c(C)n3C(=O)c2ccc(Br)cc2)cc1	13.6001368580478	-0.2758564660802	13.6001368580478	0.103431919283013	0.289636287313584	591.506	560.258	590.152867572	202	0	0.262091289540099	-0.496767769838359	0.496767769838359	0.262091289540099	0.948717948717949	1.61538461538462	2.25641025641026	79.9187314233083	10.065065136206	2.22031713637648	-2.1067510791019	2.30346875900425	-2.31972518672872	9.10300282387775	-0.119972294707076	1.70278028161896	1509.00467525509	28.1037190488261	22.3775581305101	23.9635546696248	18.671942850994	12.4866309117471	13.2796291813045	9.45597895715659	10.3716544859483	6.45757962749666	6.98624514053489	4.35509381005489	4.61942656657401	-3.95	454427051.698961	28.0680946641548	12.2728491809527	6.55439700522975	235.621026287635	20.2703498926632	5.74951183328391	0	5.90717972935151	11.814359458703	0	18.9507112000068	0	0	0	15.9299438979493	93.3125704098197	45.4566737950484	19.0473198818198	19.1204745060155	50.2417942927685	0	14.7837979826482	0	13.3445588226166	39.6114429224634	93.5870397388496	0	5.74951183328391	15.3704401618127	5.68738627468356	5.74951183328391	15.9299438979493	61.4832028851534	11.2153588069978	6.92373719969062	31.9733568380831	71.2027572689101	0	10.9029249320811	0	92.67	0	14.3836115522155	0	24.1423608109805	40.3191862097388	21.9671516279068	0	60.2078337367618	44.1180921012803	26.563521105962	4.73686295380005	7.678365699234	3.4109915306061	41.3551037451927	6.60412025529842	3.64822094992678	0.053562229342487	19.3602640503906	0.103431919283013	3.07875952879779	5.4571800919281	0.233333333333333	39	2	8	0	0	0	3	1	4	6	2	9	9	0	0	0	4	4.88192	156.7604	4.99097425791309
CHEMBL4085944	COc1ccc(C(=O)c2c(-c3ccccc3)sc3c2CCCC3)cc1	13.3390051020408	0.125839002267574	13.3390051020408	0.125839002267574	0.579218161648085	348.467	328.307	348.11840088	126	0	0.194287655988714	-0.496767786348564	0.496767786348564	0.194287655988714	0.96	1.68	2.4	32.1335613565841	9.89653140922565	2.2613655476664	-2.12642909787077	2.41040847883888	-2.07984779798896	7.15808813792919	0.103391737493232	1.8387149310177	891.78158453255	17.2254038713152	14.2493244188444	15.0658209997721	12.2751882454787	8.66390246014701	9.48039904107474	6.33867381407636	7.4438455295989	4.78655136393099	6.12742533984904	3.48564694375913	4.87766367800751	-2.39	1069525.85163469	16.0987048862118	6.84874967255272	3.00243317853838	151.644843664438	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	30.331835342308	61.0756577489445	20.8811973707966	7.10979754127753	9.53140013787187	17.1200308242997	0	0	0	25.683286491704	7.10979754127753	76.1648052849468	0	16.1901105186822	4.73686295380005	0	5.74951183328391	11.3367858779347	12.8930424876425	12.841643245852	0	39.2036820987161	54.5973036161545	0	10.4405986853983	0	26.3	0	4.79453718407182	0	5.78324494636494	0	40.1586567479282	23.2822419312503	18.4465834192123	42.4645694792313	12.1327341369232	4.73686295380005	5.21397794729054	1.80017901759469	15.8485262083228	0	4.05083724384816	0.896376362400894	17.7278248531838	4.49046221226732	0	1.63848282175843	0.227272727272727	25	0	2	1	0	1	2	1	3	3	0	3	4	0	0	0	4	5.5335	102.8235	4.63041310926366
CHEMBL4060179	COc1ccc(C(=O)c2c(C#Cc3ccccc3)sc(C)c2C)cc1	13.0103261211892	0.001726610397246	13.0103261211892	0.001726610397246	0.492425976267742	346.451	328.307	346.102750816	124	0	0.194920421440901	-0.496767786348518	0.496767786348518	0.194920421440901	0.96	1.64	2.28	32.1335604363007	9.99144205310936	2.19502266588638	-2.0389667815047	2.29079615849371	-2.03589806075062	7.12669617594926	0.103365682137637	2.00674446036581	955.002088252902	17.8111903089421	14.4208972940982	15.2373938750259	12.0965554505246	7.95679567896047	8.77329225988819	5.66102352493443	6.88576839632602	4.05873734182154	5.18142014059717	2.52557618219082	3.53683253870916	-2.83	630357.204670812	17.0080337250502	7.37637006740986	3.64960056085633	151.649900209826	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	24.1195355242405	61.7295626207036	16.0040501770953	17.5503962266758	9.53140013787187	17.1200308242997	0	0	0	13.8474743993812	7.10979754127753	86.6054039703451	0	17.5903804709952	4.73686295380005	0	5.74951183328391	11.3367858779347	12.8930424876425	0	25.6883430370925	36.8026375382624	54.5973036161545	0	0	0	26.3	0	4.79453718407182	0	5.78324494636494	11.126902983394	26.6307092040805	0	42.7120516930587	44.1793097416893	11.8408686377113	4.73686295380005	5.16216745022377	1.57174435206181	14.9491172996977	0	3.28962164874367	7.07887806785531	16.9948264223969	0	4.00871603888469	1.61159538680282	0.136363636363636	25	0	2	0	0	0	2	1	3	3	0	3	3	0	0	0	3	5.00434	102.6415	4.66958622665081
CHEMBL4077704	COc1ccc(C(=O)c2c(C#Cc3ccccc3)sc3c2CCCC3)cc1	13.3092376858151	0.064272906693542	13.3092376858151	0.064272906693542	0.462601707202696	372.489	352.329	372.11840088	134	0	0.194931385072904	-0.496767786348518	0.496767786348518	0.194931385072904	0.962962962962963	1.7037037037037	2.44444444444444	32.1335610302699	9.90767160560167	2.2497936540666	-2.12025295188741	2.35285674471991	-2.08207811387596	7.12767594024107	0.103319449003343	1.76809697486249	1017.98340072866	18.6396174336883	15.2493244188444	16.0658209997721	13.2583514930731	9.16390246014701	9.98039904107474	6.58867381407636	7.6938455295989	4.84473127004121	6.05196505817972	3.43129224957556	4.67143716275419	-2.83	2759970.48655731	17.5771897534695	7.81651382076613	3.67311418384026	163.37395328509	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	24.1195355242405	73.5653747130264	16.0040501770953	17.5503962266758	9.53140013787187	17.1200308242997	0	0	0	25.683286491704	7.10979754127753	86.6054039703451	0	17.5903804709952	4.73686295380005	0	5.74951183328391	11.3367858779347	12.8930424876425	12.841643245852	11.8408686377113	49.6442807841144	54.5973036161545	0	0	0	26.3	0	4.79453718407182	0	5.78324494636494	5.563451491697	41.0160268791572	16.8614203083243	18.4465834192123	54.5973036161545	11.8408686377113	4.73686295380005	5.20986921534978	1.69271657428403	15.5333529383976	0	3.67053765403468	7.32328364335711	17.2619465478423	4.34662802156624	0	1.62833207183496	0.208333333333333	27	0	2	1	0	1	2	1	3	3	0	3	3	0	0	0	4	5.2663	109.8095	4.83893161452883
CHEMBL2386782	COc1ccc(C(=O)c2cc(F)c(F)c(OC)c2F)c(OC)c1N	14.2822179705215	-1.52059277865059	14.2822179705215	0.014635902200387	0.51432151207415	341.285	327.173	341.087492588	128	0	0.20321264229979	-0.49445065223521	0.49445065223521	0.20321264229979	0.916666666666667	1.54166666666667	2.08333333333333	19.160570476177	9.99714601905379	2.26852223854957	-2.14244712754926	2.36898716330654	-2.10964207323219	6.1189345704237	0.102589287802015	2.66395067638325	808.640024305347	18.0161433790156	13.0762876576416	13.0762876576416	11.3658097227548	6.63489716814055	6.63489716814055	4.65859404959484	4.65859404959484	3.38941407270248	3.38941407270248	2.22827399518791	2.22827399518791	-2.9	187130.886261601	17.4538011097234	6.69278392858773	2.70458331352302	135.286920477503	19.9442563385623	11.4368981079675	28.9167102950245	5.8172208410459	0	0	4.79453718407182	8.78083009534964	4.39041504767482	0	0	18.1991012053848	0	32.4562956072266	32.1763711884964	11.4706312210485	0	0	0	0	27.0630601009948	46.7776667119165	0	17.2485354998517	19.9442563385623	18.858631417708	17.2485354998517	0	27.1126375701975	0	17.4516625231377	15.9214401674658	18.1991012053848	0	0	0	70.78	34.5478707944835	17.9657823270963	0	22.7498614329484	6.06636706846161	7.10979754127753	26.3523292194783	0	0	4.73686295380005	15.2073933847623	55.9492954724615	0	12.5693343726379	0	4.97850878159906	-6.02171714351999	3.11014361300075	0	0	3.58110157048739	0.1875	24	2	5	0	0	0	2	0	2	5	1	8	5	0	0	0	2	2.9429	80.2589	4.99139982823808
CHEMBL2386781	COc1ccc(C(=O)c2cc(F)c(F)c(OC)c2F)cc1O	14.0561219765684	-1.51932579809293	14.0561219765684	0.111008492903335	0.696205455319032	312.243	301.155	312.060943492	116	0	0.203212642131919	-0.504238652206907	0.504238652206907	0.203212642131919	1.04545454545455	1.72727272727273	2.27272727272727	19.160568481727	10.0126578917293	2.24378205320512	-2.09728746872166	2.30696252252049	-2.08470798742869	6.09320262506576	0.10282332947058	2.54493183830623	744.052798084299	16.4387931098259	11.6152529626777	11.6152529626777	10.4002845653655	6.03480666478955	6.03480666478955	4.28291526954621	4.28291526954621	3.00570825333702	3.00570825333702	1.91173661991609	1.91173661991609	-2.7	72862.9275133159	15.6843820524643	5.96565369408228	2.56886083306787	123.262776188783	14.5802533024408	0	34.6662221283084	5.8172208410459	0	0	4.79453718407182	8.78083009534964	4.39041504767482	0	0	24.2654682738464	5.563451491697	19.7830465742521	32.5460356295371	5.78324494636494	0	0	0	0	14.2195950825551	52.8440337803781	0	17.2485354998517	9.4737259076001	13.1712451430245	17.2485354998517	0	25.1093674237607	0	17.4516625231377	15.9214401674658	24.2654682738464	0	0	0	55.76	34.5478707944835	23.072309721937	0	17.0624751582648	6.06636706846161	13.1761646097391	19.2425316782008	0	0	4.73686295380005	4.73686295380005	50.1047528452254	0	12.2140565948602	9.62617399428907	-0.828168461829176	-6.41009052682393	4.02459656084656	0	0	2.26867899343188	0.133333333333333	22	1	4	0	0	0	2	0	2	4	1	7	4	0	0	0	2	3.0577	70.9593	5.4294570601181
CHEMBL99988	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N	12.6857813681028	-0.209623960695389	12.6857813681028	0.209623960695389	0.651245924223687	317.341	298.189	317.126322708	122	0	0.202803230006249	-0.494600749506714	0.494600749506714	0.202803230006249	0.782608695652174	1.34782608695652	1.78260869565217	16.5302186417995	10.0132337085022	2.18271522710859	-2.13709348684483	2.38465422970006	-2.04981616242371	6.09842670038141	0.103322044088214	2.48510182006341	701.913932989048	16.9827631841959	13.5053430674571	13.5053430674571	11.0487738153585	6.83502343270176	6.83502343270176	4.69986862073497	4.69986862073497	3.41880664100455	3.41880664100455	2.25443851402606	2.25443851402606	-2.89	143056.741469765	16.4799912999984	6.91315153525968	3.15493359968388	134.268801612628	24.6811192923624	5.74951183328391	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	0	30.331835342308	11.126902983394	34.1265764397937	23.741988999272	11.4706312210485	0	0	0	0	34.1728576422723	41.458738325702	0	22.9980473331356	24.6811192923624	5.68738627468356	22.9980473331356	0	34.2224351114751	0	0	15.9214401674658	30.331835342308	0	0	0	80.01	0	4.79453718407182	0	5.78324494636494	39.8123365912132	0	28.4391901651101	30.331835342308	0	0	24.6811192923624	20.8736278871308	0	12.6857813681028	0	7.10193556667132	1.56871313674434	8.08316987906274	0	0	6.02010549562137	0.235294117647059	23	2	6	0	0	0	2	0	2	6	1	6	6	0	0	0	2	2.5342	86.9369	5.95860731484178
CHEMBL3263398	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1	13.3502750797429	-0.444966056453701	13.3502750797429	0.313870075256674	0.261125277520642	537.565	506.317	537.199881572	206	0	0.247983381303048	-0.494578481091131	0.494578481091131	0.247983381303048	0.58974358974359	1.07692307692308	1.53846153846154	16.5369487664293	10.0108429229883	2.19509233273609	-2.14449967787183	2.3967435786179	-2.10545796906058	6.10946439183167	-0.111414649566393	1.88939050742087	1331.15657775734	28.5263687796364	22.8703870368814	22.8703870368814	18.8274920206873	11.6529738913285	11.6529738913285	7.93945931325757	7.93945931325757	5.76066643972264	5.76066643972264	3.86965478413948	3.86965478413948	-4.86	369393265.478607	28.7072921115664	13.089492287614	6.34982854510688	226.538074748047	38.4748292806067	5.74951183328391	28.7812922795006	17.4062033959193	0	0	9.58907436814364	0	0	0	0	54.1040410777621	17.2029230902279	55.4559690636263	42.747115044744	23.4538310572339	0	0	0	0	55.0853713929491	65.2309440611561	0	40.2465828329873	38.4748292806067	5.68738627468356	40.2465828329873	0	61.4590074646592	4.79453718407182	0	21.4848916591628	48.5405895860652	0	6.07602010683388	0	110.78	5.90717972935151	9.58907436814364	0	5.78324494636494	62.6243235827619	0	61.9109699642382	42.4742225176035	0	5.31678860400633	33.1580406766003	37.4748799892559	0	26.1524092141625	2.76200950422767	1.59397841420218	2.03734149244682	11.2861866775236	2.93554367394742	0	10.4243177009006	0.241379310344828	39	1	10	0	0	0	3	0	3	9	1	10	12	0	0	0	3	4.6297	146.2862	5.4089353929735
CHEMBL3263404	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(C(F)(F)F)cc1	13.229128959888	-4.44374502407471	13.229128959888	0.224871307644576	0.294192350755096	515.484	491.292	515.155572148	194	0	0.41591021415395	-0.494578481091131	0.494578481091131	0.41591021415395	0.756756756756757	1.35135135135135	1.86486486486487	19.4131923000556	10.0108368697278	2.29393776001846	-2.14369510410945	2.3878852058822	-2.10559831254081	6.10925325410271	-0.13716533925888	1.83833564487404	1291.70214073788	27.1645614600706	20.4342361228967	20.4342361228967	17.6034352736642	10.7994699604216	10.7994699604216	7.60055359448355	7.60055359448355	5.31162019246724	5.31162019246724	3.45527565558363	3.45527565558363	-4.47	111417942.605706	27.1230702045062	11.5100969803205	6.40280873518859	210.964161039512	24.2642404192065	5.74951183328391	17.2822686129328	11.6566915626354	0	6.17629851744348	9.58907436814364	0	13.1712451430245	0	12.1327341369232	54.1040410777621	17.2029230902279	39.6900279314907	41.7077713263683	23.4538310572339	0	0	0	6.17629851744348	33.7559787691165	82.9271296897764	0	22.9980473331356	24.2642404192065	18.858631417708	22.9980473331356	0	40.1296148408266	10.9708357015153	0	27.0483431508598	60.6733237229884	0	6.07602010683388	0	83.09	17.646929738492	22.7603195111681	0	22.5975342044425	28.5614988248326	18.2087542437571	76.9797797511753	0	0	5.31678860400633	18.9474518152002	59.3417336021387	0	25.732603639785	2.62508616081623	0.354592263748094	0.30218152453854	11.912767387434	-1.91337992155586	0	5.72774867642871	0.185185185185185	37	1	7	0	0	0	3	0	3	6	1	10	9	0	0	0	3	5.6227	131.6322	5.45593195564972
CHEMBL3263407	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(F)c(F)c1	13.3663948787245	-1.02107974980055	13.3663948787245	0.241415133954817	0.345056506440153	483.467	460.283	483.149343896	182	0	0.247983358868639	-0.494578481091131	0.494578481091131	0.247983358868639	0.742857142857143	1.4	1.97142857142857	19.1597542313498	10.0108636620864	2.19224145692782	-2.14363318057563	2.38689829302301	-2.10530628566725	6.10922233026872	-0.111413989496152	1.87901447194297	1263.82391009004	25.5348049480737	19.4789213806979	19.4789213806979	16.802794010782	10.2771543905837	10.2771543905837	7.15433221947893	7.15433221947893	5.01726707686169	5.01726707686169	3.28811295726245	3.28811295726245	-4.4	51618501.6097617	25.2272347472619	11.1494114829892	5.7538854127326	200.433683522189	24.2642404192065	5.74951183328391	28.9167102950245	11.6566915626354	0	0	9.58907436814364	8.78083009534964	0	0	6.06636706846161	54.1040410777621	17.2029230902279	34.1265764397937	37.3173562786935	23.4538310572339	0	0	0	0	33.7559787691165	82.9317528117096	0	22.9980473331356	24.2642404192065	14.4682163700332	22.9980473331356	0	40.1296148408266	4.79453718407182	11.6344416820918	21.4848916591628	54.6069566545268	0	6.07602010683388	0	83.09	17.5416214114433	18.3699044634933	0	22.5975342044425	28.5614988248326	18.2087542437571	58.7806785457905	12.1327341369232	0	5.31678860400633	18.9474518152002	47.633892156494	0	25.6457402404147	2.62761804857133	1.08630184622099	-1.62074858912874	10.8771817977666	2.48120693925355	0	5.7688075604076	0.153846153846154	35	1	7	0	0	0	3	0	3	6	1	9	9	0	0	0	3	4.8821	126.5462	5.08092190762393
CHEMBL3263403	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(F)cc1	13.2080235177111	-0.444435249995314	13.2080235177111	0.312858455110439	0.363030030329513	465.477	441.285	465.158765708	176	0	0.247983345386101	-0.494578481091131	0.494578481091131	0.247983345386101	0.764705882352941	1.38235294117647	1.94117647058824	19.1421477202846	10.0108691543094	2.19164943163104	-2.14361559388694	2.38676741018439	-2.10507108681172	6.10920417036044	-0.111413211205092	1.87719465449351	1195.45564931835	24.6645614600706	19.1783071768783	19.1783071768783	16.392110408259	10.1715054874124	10.1715054874124	7.0323372810821	7.0323372810821	4.94361484811633	4.94361484811633	3.24595416458055	3.24595416458055	-4.33	35358726.6438849	24.3151417358657	11.0005425770127	5.5276828160716	196.268148119263	24.2642404192065	11.5667326743298	17.2822686129328	11.6566915626354	0	0	9.58907436814364	4.39041504767482	0	0	12.1327341369232	54.1040410777621	17.2029230902279	34.1265764397937	32.9269412310187	23.4538310572339	0	0	0	0	33.7559787691165	83.1808990391253	0	22.9980473331356	24.2642404192065	10.0778013223584	22.9980473331356	0	40.1296148408266	4.79453718407182	5.8172208410459	21.4848916591628	60.6733237229884	0	6.07602010683388	0	83.09	5.90717972935151	13.9794894158185	0	11.6004657874108	45.3757880829102	0	52.7143114773288	42.4742225176035	0	5.31678860400633	18.9474518152002	34.3107791280035	0	25.6581648642748	2.7067528274829	1.60224790441112	0.317291777607853	13.5203870454982	2.85370693925354	0	5.86400284680147	0.153846153846154	34	1	7	0	0	0	3	0	3	6	1	8	9	0	0	0	3	4.743	126.5882	5.49485002168009
CHEMBL3263408	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(N)cc1	13.2284316809764	-0.381935249995314	13.2284316809764	0.296461567186467	0.278818106872498	462.502	436.294	462.179086552	176	0	0.247983345361096	-0.494578481091131	0.494578481091131	0.247983345361096	0.764705882352941	1.38235294117647	1.94117647058824	16.5302890629315	10.0108642481964	2.19158680663786	-2.1436276539111	2.38678899137679	-2.10508348445323	6.10926864664534	-0.11141288395758	1.87719465449351	1193.45564931835	24.6645614600706	19.3776929730587	19.3776929730587	16.392110408259	10.2711983855026	10.2711983855026	7.14745272417944	7.14745272417944	5.01007678017647	5.01007678017647	3.27918513061062	3.27918513061062	-4.46	35358726.6438849	24.1877265736175	10.9114235767146	5.47202549746241	197.442503413349	29.9979078963687	5.74951183328391	17.2822686129328	11.6566915626354	0	0	9.58907436814364	0	0	0	12.1327341369232	54.1040410777621	22.8903093649114	34.1265764397937	28.5365261833438	29.1412173319174	0	0	0	0	39.4896462462786	77.3636781980794	0	22.9980473331356	29.9979078963687	11.3747725493671	22.9980473331356	0	40.1296148408266	4.79453718407182	0	21.4848916591628	60.6733237229884	0	6.07602010683388	0	109.11	0	9.58907436814364	0	11.6904246757164	45.4997228658967	5.563451491697	34.515210271944	60.6733237229884	0	5.31678860400633	24.6811192923624	21.338791826805	0	25.7279557435895	2.75613554353228	8.16842622937886	0.842794352299115	15.0293357580133	3.04645070342588	0	5.92344317628939	0.153846153846154	34	3	8	0	0	0	3	0	3	7	2	8	9	0	0	0	3	4.1861	131.0426	4.79860287567955
CHEMBL3263399	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1	13.3017400016749	-0.411602016393232	13.3017400016749	0.307152714709532	0.296384018204564	507.539	478.307	507.189316888	194	0	0.247983363355384	-0.494578481091131	0.494578481091131	0.247983363355384	0.621621621621622	1.21621621621622	1.78378378378378	16.5315923852338	10.0108561198951	2.19262327858185	-2.14378473883324	2.38778215730552	-2.10522614281975	6.10934436798324	-0.111413912205199	1.86438377562604	1290.52456704957	26.9490185104468	21.5394890156072	21.5394890156072	17.8788036157035	11.123934788966	11.123934788966	7.59520678882964	7.59520678882964	5.48120644397027	5.48120644397027	3.62854451972455	3.62854451972455	-4.66	150332365.715711	26.9362676160727	12.3457322212045	6.13011012871724	215.059587404144	33.7379663268066	5.74951183328391	28.7812922795006	11.6566915626354	0	0	9.58907436814364	0	0	0	6.06636706846161	54.1040410777621	17.2029230902279	48.3461715223488	38.0102520909439	23.4538310572339	0	0	0	0	47.9755738516715	71.2973111296178	0	34.4970709997034	33.7379663268066	5.68738627468356	34.4970709997034	0	54.3492099233816	4.79453718407182	0	21.4848916591628	54.6069566545268	0	6.07602010683388	0	101.55	5.90717972935151	9.58907436814364	0	5.78324494636494	51.311360257781	5.563451491697	41.6250078132215	61.7167541958043	0	5.31678860400633	28.4211777228003	31.9267691847882	0	25.9806555199442	2.76465894363306	1.72998377701081	1.89887307251439	13.1953575493377	3.00304367394742	0	9.0006582788242	0.214285714285714	37	1	9	0	0	0	3	0	3	8	1	9	11	0	0	0	3	4.6211	139.7342	5.1249387366083
CHEMBL3263409	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	13.2386357626091	-0.501129752634381	13.2386357626091	0.046370439133696	0.189576355394039	492.484	468.292	492.153265728	186	0	0.268964854524511	-0.494578481091131	0.494578481091131	0.268964854524511	0.805555555555556	1.41666666666667	1.94444444444444	16.6285307549375	10.0108633612889	2.1923592641139	-2.1436123848642	2.38696625291279	-2.10509285532379	6.10926735346591	-0.38444164866338	1.84975001451736	1291.01463365909	26.2419117292603	20.0640528802967	20.0640528802967	17.302794010782	10.5712784203278	10.5712784203278	7.32942806567831	7.32942806567831	5.17751639962447	5.17751639962447	3.37921180888571	3.37921180888571	-4.86	86329387.0804392	25.7572857491981	11.5171012928028	5.78800074729229	206.755588438837	24.2642404192065	5.74951183328391	17.2822686129328	11.6566915626354	5.68738627468356	0	19.7033926369092	0	0	0	0	54.1040410777621	29.3356572271511	39.0498874886114	33.4598372321615	29.1412173319174	0	0	0	0	33.7559787691165	87.477996466845	0	22.9980473331356	24.2642404192065	11.3747725493671	22.9980473331356	0	45.0529258896442	4.79453718407182	10.1143182687656	21.4848916591628	60.6733237229884	0	6.07602010683388	0	126.23	10.8304907781692	19.7033926369092	0	17.1580174957321	39.6884018082266	0	70.923065721086	24.2654682738464	0	5.31678860400633	18.9474518152002	21.268673809046	0	36.0320303896422	13.4611358605867	1.43318203235722	0.558030353991914	13.47604866403	2.78249095285899	0	5.82174127082022	0.153846153846154	36	1	10	0	0	0	3	0	3	8	1	10	10	0	0	0	3	4.5121	133.2846	4.98296666070122
CHEMBL3263406	COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1cccc(OC(F)(F)F)c1	13.2501814472866	-4.83254132037101	13.2501814472866	0.203330669784494	0.272781291275913	531.483	507.291	531.150486768	200	0	0.572596641700803	-0.494578481091131	0.572596641700803	0.494578481091131	0.789473684210526	1.44736842105263	2.02631578947368	19.4224584136667	10.0108633805211	2.30603749257263	-2.14376415816723	2.38756610200078	-2.16573418267282	6.1092902639236	-0.274199620839196	1.83758207215704	1327.73327013191	27.8716682412572	20.8424844133606	20.8424844133606	18.0765618201265	10.9577182508855	10.9577182508855	7.60107878678039	7.60107878678039	5.16528056842717	5.16528056842717	3.48739927193322	3.48739927193322	-4.67	165707266.091007	27.9099750346276	12.0443665996665	6.96431029220373	216.077706269019	29.0011033730066	11.4990236665678	17.2822686129328	11.6566915626354	0	6.36235885903038	9.58907436814364	0	0	13.1712451430245	12.1327341369232	54.1040410777621	17.2029230902279	34.1265764397937	46.4446342801684	23.4538310572339	0	0	0	6.36235885903038	33.7559787691165	77.3636781980794	0	28.7475591664195	29.0011033730066	18.858631417708	28.7475591664195	0	46.491973699857	4.79453718407182	0	21.4848916591628	60.6733237229884	0	6.07602010683388	0	92.32	18.0190504216658	22.7603195111681	0	28.3470460377264	22.8119869915487	18.2087542437571	76.9797797511753	0	0	10.0536515578064	18.9474518152002	62.4200668509222	0	25.8099380149387	2.61105554857133	0.994389660557486	-0.202372861000016	12.6393412088266	-2.39226881044475	0	5.70318372096168	0.185185185185185	38	1	8	0	0	0	3	0	3	7	1	11	10	0	0	0	3	5.5025	133.3132	5.11350927482752
CHEMBL574896	COc1ccc(C(O)CNC2=CC(=O)c3c(ccn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1	13.0506867514258	-4.05151731574099	13.0506867514258	0.008754128066898	0.550079940877971	466.515	444.339	466.119857424	170	0	0.267783358987583	-0.496768191727468	0.496768191727468	0.267783358987583	1.03030303030303	1.6969696969697	2.33333333333333	32.2333259506673	9.98771744408127	2.32779379963588	-2.18321726776385	2.26123496121543	-2.30608042788103	7.89607283929503	0.097122563616687	1.55513554641564	1352.94086300841	23.7503478976975	17.9792269452452	18.7957235261729	15.7175824840926	10.1232269306658	11.5632902594665	7.61318043272	9.42811032968029	5.41440788046028	7.10448254722016	3.55501771015792	4.91194001471736	-3.69	29167781.4581978	22.5020269832608	8.68386902548621	4.19964900576289	190.730287426508	15.1601789526471	11.4434398281324	0	11.5664898927299	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	42.8190240336957	18.8176200843595	29.3697382092964	27.8502617011133	21.5897810461375	0	9.28919451224344	0	17.9231870629567	13.6545539471901	94.9514890775968	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	42.7177741273267	10.0232911534076	6.92373719969062	38.0773232258314	77.4626900831751	0	0	0	114.7	27.6937474338858	23.1133987473133	0	28.3946586810316	11.3129633249809	15.611877506768	24.3959447769979	43.5079999520472	6.92373719969062	5.31678860400633	4.73686295380005	32.0305444472561	0	25.753401146888	13.2145299811366	1.27012200133283	-0.496838461787088	14.342302126188	1.33166664561825	1.8153881215104	-2.5111160081431	0.166666666666667	33	2	8	1	0	1	2	1	3	8	2	9	7	0	0	0	4	2.62822	120.8953	4.42829116819131
CHEMBL3092917	COc1ccc(C)cc1-c1cnc(OCCCCc2ccccc2)n1C	5.89167068216175	0.641916939615353	5.89167068216175	0.641916939615353	0.54728293344416	350.462	324.254	350.199428072	136	0	0.29596648629525	-0.496053741794183	0.496053741794183	0.29596648629525	1.03846153846154	1.84615384615385	2.61538461538462	16.4942975685927	10.083423717614	2.13506681468819	-2.11133832269162	2.31887916658274	-2.03911222250599	5.68209993073315	0.274919470258741	1.58322846350835	840.603515143665	18.3551603833121	15.7355033193805	15.7355033193805	12.6858718480016	9.02235059344322	9.02235059344322	6.47993542079743	6.47993542079743	4.51026829606536	4.51026829606536	3.03823126182676	3.03823126182676	-2.75	1128616.95071617	18.0534506420939	8.56498747935425	4.25570800647111	154.966056679971	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	41.9616539024667	43.8823876970889	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	26.1862020684686	13.7166795057905	65.8546831027	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	13.4684936056032	6.92373719969062	23.968546229246	54.727780119306	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	36.2693561886074	11.126902983394	7.10979754127753	29.9443493390048	48.3059181314075	9.4737259076001	13.3645091306593	0	4.43817218515812	0	4.57867024707146	0.840751020265291	17.3388302694349	5.03269056238708	2.7416028543243	3.66477373069954	0.318181818181818	26	0	4	0	0	0	2	1	3	4	0	4	8	0	0	0	3	4.80582	104.808	4.36653154442041
CHEMBL4103172	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3ccc(C)cc3)O2)cc1O	10.6047460325703	-1.1509269888511	10.6047460325703	0.039157199789415	0.49571820804846	473.525	446.309	473.183837584	180	0	0.202779585482733	-0.504246155527685	0.504246155527685	0.202779585482733	0.828571428571429	1.45714285714286	1.97142857142857	16.5328559574513	9.81618610980533	2.45863117943422	-2.32122291339846	2.52910929175107	-2.27413149692323	5.71860504530807	0.099492393342423	1.96273622334107	1297.25955190717	25.1645614600706	20.3389278472124	20.3389278472124	16.8980756801682	10.9761600250713	10.9761600250713	8.19200329480739	8.19200329480739	6.20102314632611	6.20102314632611	4.37360182741853	4.37360182741853	-4.31	86941202.0113667	23.8350057844994	9.5110116062181	4.08066732219599	204.254118071077	28.7908421638409	5.75916487165618	28.5990981441193	5.74951183328391	0	0	0	0	5.26189155473849	0	35.895286834005	31.1892054735371	23.111176098017	40.0815160079717	28.7908421638409	5.75916487165618	5.26189155473849	0	0	18.9456096336003	28.4391901651101	82.4242141130118	0	34.8167804792118	18.9474518152002	0	28.7475591664195	0	33.5457175599508	10.3379137647837	18.2548500672214	28.674627589714	60.1704081462238	0	5.75916487165618	0	90.17	5.60105081098369	10.3684189495792	0	12.1703334562099	45.4572197182551	11.126902983394	14.2195950825551	38.4850633564015	37.2555725419987	6.06922131279227	23.6843147690002	28.6197144158777	0	0	20.6769590937462	2.53453391997374	2.11544998618772	18.7999103676773	0.233249952758882	1.99921439078041	6.1043012063314	0.25	35	1	7	0	1	1	3	0	3	7	1	7	7	0	0	0	4	5.3338	130.9508	5.15552282425432
CHEMBL4083781	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3ccc(Cl)cc3)O2)cc1O	10.5900855387431	-1.18391309996221	10.5900855387431	0.056604399054796	0.45253882720927	493.943	469.751	493.129215168	180	0	0.202779585482733	-0.504246155527685	0.504246155527685	0.202779585482733	0.857142857142857	1.48571428571429	2	35.4956921557604	9.81621301513686	2.45873060210372	-2.32114708045905	2.52954228236674	-2.27410844561913	6.30136719189778	0.099493859553979	1.96273622334107	1303.48352716637	25.1645614600706	19.7168923202216	20.4728212662401	16.8980756801682	10.6651422615759	11.0431067345851	7.83287091585375	8.26930669632574	5.99367797066252	6.245654286002	4.26992923958674	4.39591739725648	-4.02	86941202.0113667	24.1155916526046	9.6878795044357	4.17480482427572	208.192442183562	28.7908421638409	5.75916487165618	28.5990981441193	5.74951183328391	0	0	0	0	5.26189155473849	0	17.6673069586941	48.5309365476929	28.1338094117583	40.0815160079717	28.7908421638409	17.3601047618887	5.26189155473849	0	0	12.0218724339097	28.4391901651101	81.8833959350561	0	34.8167804792118	18.9474518152002	0	28.7475591664195	11.6009398902325	33.5457175599508	10.3379137647837	11.3311128675308	23.111176098017	60.1704081462238	5.02263331374133	5.75916487165618	0	90.17	5.60105081098369	10.3684189495792	0	12.1703334562099	56.0433045236934	0	28.4391901651101	54.5973036161545	0	6.06922131279227	35.2852546592328	28.5223259645515	6.07657461262414	0	21.2073667075904	1.22298427833067	1.97514542542862	17.9320079214984	0.20026384164777	0	6.05777569277292	0.222222222222222	35	1	7	0	1	1	3	0	3	7	1	8	7	0	0	0	4	5.67878000000001	131.2238	6.06550154875643
CHEMBL4073397	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3ccc(F)cc3)O2)cc1O	13.5875013370731	-1.2446769888511	13.5875013370731	0.088743976648919	0.502420733996407	477.488	453.296	477.158765708	180	0	0.202779585482733	-0.504246155527685	0.504246155527685	0.202779585482733	0.857142857142857	1.48571428571429	2	19.1421484454105	9.81620969809849	2.45882515645671	-2.32108865768496	2.5290465922789	-2.2741437560031	5.71707579255192	0.099485560515891	1.96273622334107	1303.48352716637	25.1645614600706	19.7168923202216	19.7168923202216	16.8980756801682	10.6651422615759	10.6651422615759	7.83287091585375	7.83287091585375	5.99367797066252	5.99367797066252	4.26992923958674	4.26992923958674	-4.38	86941202.0113667	23.7673015587659	9.46847488144246	4.0580922305104	202.054711359606	28.7908421638409	11.5763857127021	28.5990981441193	5.74951183328391	0	0	0	4.39041504767482	5.26189155473849	0	6.06636706846161	48.5309365476929	23.111176098017	40.0815160079717	33.1812572115158	5.75916487165618	5.26189155473849	0	0	12.0218724339097	28.4391901651101	82.6779834623607	0	34.8167804792118	18.9474518152002	4.39041504767482	28.7475591664195	0	33.5457175599508	10.3379137647837	17.1483337085767	23.111176098017	60.1704081462238	0	5.75916487165618	0	90.17	11.4182716520296	14.758833997254	0	12.1703334562099	51.0206712099521	0	46.638291370495	36.3982024107697	0	6.06922131279227	23.6843147690002	41.9304275228659	0	0	20.5612183530054	0.831277806647351	1.31559864119562	16.3332402574845	0.139499952758882	0	5.97207079937572	0.222222222222222	35	1	7	0	1	1	3	0	3	7	1	8	7	0	0	0	4	5.16448000000001	126.1718	6.09151498112135
CHEMBL4094044	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3ccccc3Cl)O2)cc1O	10.5972175490822	-1.21215293524817	10.5972175490822	0.064705705327398	0.45253882720927	493.943	469.751	493.129215168	180	0	0.202779585482733	-0.504246155527685	0.504246155527685	0.202779585482733	0.885714285714286	1.54285714285714	2.08571428571429	35.4956923991116	9.81620306867997	2.46175211013229	-2.3218042795213	2.53433312070042	-2.27435164376746	6.31881452505167	0.099506765115556	1.98661064952386	1320.73352716637	25.1645614600706	19.7168923202216	20.4728212662401	16.9149124325738	10.6711253257196	11.0490897987289	7.80582416907855	8.21302429581916	6.00575041610314	6.33533863714318	4.29839970074762	4.5199544729445	-4.02	87925735.5341228	24.1155916526046	9.6878795044357	4.06563578575734	208.192442183562	28.7908421638409	5.75916487165618	28.5990981441193	5.74951183328391	0	0	0	0	5.26189155473849	0	29.8000410956173	36.3982024107697	23.111176098017	45.104149321713	28.7908421638409	17.3601047618887	5.26189155473849	0	0	12.0218724339097	28.4391901651101	81.8833959350561	0	34.8167804792118	18.9474518152002	0	28.7475591664195	11.6009398902325	33.5457175599508	10.3379137647837	11.3311128675308	23.111176098017	60.1704081462238	5.02263331374133	5.75916487165618	0	90.17	5.60105081098369	10.3684189495792	0	12.1703334562099	56.0433045236934	0	28.4391901651101	48.5309365476929	6.06636706846161	6.06922131279227	35.2852546592328	28.5200816035015	6.47479328663071	0	21.1149810590878	1.01578546233308	1.87745120630132	17.9726018999027	0.175062200806249	0	6.04368772588109	0.222222222222222	35	1	7	0	1	1	3	0	3	7	1	8	7	0	0	0	4	5.67878000000001	131.2238	6.10237290870956
CHEMBL4063761	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3cccs3)O2)cc1O	10.5432131957849	-1.12403817082389	10.5432131957849	0.033798212186109	0.519909575988105	465.527	442.343	465.124608456	170	0	0.202779585482827	-0.504246155527656	0.504246155527656	0.202779585482827	0.939393939393939	1.63636363636364	2.15151515151515	32.1334747044229	9.81656122274606	2.46065146585094	-2.31932759080756	2.53268534172309	-2.2735708152042	7.1059066526131	0.09993372612254	1.96547391586842	1219.27333254346	23.587211190881	18.6698258684866	19.4863224494144	16.0042288300509	10.0499610269143	10.9296138381692	7.30327931121633	8.2509735042152	5.63223516308768	6.50086482996228	4.04227910906852	4.77506216562639	-3.83	41328292.2009549	22.3670135728855	8.96216285102641	3.70408446705352	195.529539227092	28.7908421638409	0	34.3582630157755	5.74951183328391	0	0	0	0	5.26189155473849	11.3367858779347	12.1327341369232	35.711898112774	17.54772460632	44.958663201673	28.7908421638409	17.0959507495909	5.26189155473849	0	0	12.0218724339097	28.4391901651101	69.4217869568617	0	34.8167804792118	18.9474518152002	0	28.7475591664195	11.3367858779347	33.5457175599508	10.3379137647837	11.3311128675308	22.4248718000213	53.4177367797665	0	5.75916487165618	0	90.17	5.60105081098369	10.3684189495792	0	12.1703334562099	45.4572197182551	4.8771471937013	25.5563809604898	38.4850633564015	23.5791639758507	6.06922131279227	23.6843147690002	28.461690665502	1.48828737063135	0.845926188376585	22.4328602872763	0.70629666372722	2.16804958274249	14.7939438039781	0.251130479969766	0	6.1018149577962	0.24	33	1	7	0	1	1	2	1	3	8	1	8	7	0	0	0	4	5.08688000000001	124.0908	5.31875876262441
CHEMBL4072351	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C(=O)C(F)(F)F)=C(C)O2)cc1O	13.2777361327145	-5.07602344738528	13.2777361327145	0.160242103141634	0.640900545141036	468.424	445.24	468.139587736	178	0	0.454154422964628	-0.504246155542224	0.504246155542224	0.454154422964628	0.939393939393939	1.51515151515152	1.96969696969697	19.4133183849136	9.80769005092109	2.51013102521291	-2.31952771356374	2.52012841582638	-2.2981137050388	6.00277249505219	-0.166270838882728	2.27158697859338	1082.71435975195	24.5516772849483	18.6244548844455	18.6244548844455	15.5157528504468	9.70225687702118	9.70225687702118	7.26811977903849	7.26811977903849	5.48578070317416	5.48578070317416	3.88776775624316	3.88776775624316	-3.56	15741131.0265128	24.0897290367694	8.76074182298049	4.12318735532715	187.827514606763	28.7908421638409	5.75916487165618	28.5990981441193	5.74951183328391	5.78324494636494	6.17629851744348	4.79453718407182	0	13.1712451430245	0	6.06636706846161	31.1892054735371	23.1208291363893	28.4391901651101	46.7566244909372	5.78324494636494	0	0	0	25.1219081510438	28.4391901651101	52.7910077274275	0	28.7475591664195	18.9474518152002	13.1712451430245	28.7475591664195	0	45.5052610237593	15.1324509488556	0	24.4714618060106	41.6641047440335	0	0	0	83.45	29.5545204277874	23.072309721937	0	34.5067240380757	11.126902983394	0	65.6947627071088	0	0	0	23.6843147690002	67.0066136633462	0	12.1400800127469	10.3564989468137	-1.50598413748215	-1.52080485949736	7.35399955120937	-5.51889759704514	1.29374149659864	5.56141958997659	0.347826086956522	33	1	7	0	1	1	2	0	2	7	1	10	7	0	0	0	3	4.49590000000001	111.0008	5.02456819149074
CHEMBL4090990	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C(=O)c3ccccc3)=C(c3ccccc3)O2)cc1O	14.0184903491036	-1.23459195483749	14.0184903491036	0.056005849743223	0.247500328297521	538.596	508.356000000001	538.1991533	204	0	0.20277958545671	-0.504246155535821	0.504246155535821	0.20277958545671	0.725	1.325	1.875	16.5329931856648	9.8019295248813	2.47385114306473	-2.32279735915265	2.53580321563991	-2.27910804345623	6.12915802854225	0.095451747735713	1.77471121779022	1535.74266096571	28.277445635193	22.7640641573141	22.7640641573141	19.4493872751845	12.7066773725533	12.7066773725533	9.27534944494876	9.27534944494876	7.09835266105544	7.09835266105544	5.11504374461446	5.11504374461446	-4.91	1492688376.49507	26.6873855454622	11.0615957403523	4.59759578228291	232.715212581319	28.7908421638409	5.75916487165618	34.3823430904843	5.74951183328391	0	0	4.79453718407182	0	0	0	66.7300377530777	24.2654682738464	34.2477321197833	28.4391901651101	33.5853793479128	11.5424098180211	0	0	0	12.0218724339097	28.4391901651101	118.822416523781	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	10.3379137647837	0	33.4691647737858	96.5686105569935	0	5.75916487165618	0	83.45	5.60105081098369	9.90106457891253	0	17.9535784025749	51.0206712099521	5.563451491697	14.2195950825551	50.6177974933247	54.5973036161545	0	23.6843147690002	29.107816447107	0	14.0184903491036	10.8022800108208	1.83792440690055	1.86366653591852	27.3352514671634	0.175953798185941	0	6.10861698480025	0.181818181818182	40	1	7	0	1	1	4	0	4	7	1	7	9	0	0	0	5	6.38470000000001	151.3733	6.10790539730952
CHEMBL4099303	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C(C)=O)=C(C)O2)cc1O	12.2442466794135	-1.06778817082389	12.2442466794135	0.028384511211892	0.734301391957683	414.454	388.246	414.167853172	160	0	0.202779585436228	-0.504246155542225	0.504246155542225	0.202779585436228	0.933333333333333	1.53333333333333	1.96666666666667	16.5328017340781	9.8095804325665	2.4515553802865	-2.31919429578465	2.51246027114547	-2.27714559859383	5.94204055430976	-0.113319943334507	2.2707852501929	983.601478756875	22.0516772849483	17.9905614654178	17.9905614654178	14.3044279850416	9.38531016750734	9.38531016750734	6.99742278261182	6.99742278261182	5.37920486097245	5.37920486097245	3.84888614381492	3.84888614381492	-3.35	4975847.35025841	21.3610550697623	8.17998901760726	3.40316023347931	175.330908397984	28.7908421638409	5.75916487165618	34.3823430904843	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	38.1129426732277	23.1208291363893	28.4391901651101	33.5853793479128	5.78324494636494	0	0	0	25.8693468332909	28.4391901651101	52.7910077274275	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	15.1324509488556	0	31.3951990057012	41.6641047440335	0	0	0	83.45	5.60105081098369	9.90106457891253	0	11.5327567796488	51.8780413411811	0	35.3629273648008	37.2555725419987	0	0	23.6843147690002	27.978027242552	0	12.2442466794135	10.4072396875544	0.86452606659948	2.14596018679893	8.62827853363568	0.290250850340136	3.27659386285378	6.08154355691874	0.347826086956522	30	1	7	0	1	1	2	0	2	7	1	7	7	0	0	0	3	3.9535	110.6198	5.19586056766465
CHEMBL4082755	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3cc(OC)c(OC)c(OC)c3Cl)=NO2)cc1O	10.6626482721013	-1.2265445877425	10.6626482721013	0.065106458808058	0.359631392382249	559.999	529.759	559.16090922	208	0	0.20439657789451	-0.504246146085067	0.504246146085067	0.20439657789451	0.692307692307692	1.25641025641026	1.76923076923077	35.4956929318767	9.80604933809164	2.45467612501777	-2.29202698588262	2.51140772596463	-2.28158034517798	6.35851502082192	0.010668139782881	1.93372548027327	1383.26160833362	28.3192619984499	22.7095863840443	23.4655153300628	18.8122892425413	11.7366926734101	12.1146571464194	8.44056948138951	8.81853395439873	6.58460738056623	6.95985023716989	4.64048922120957	4.96708978858082	-4.18	558504663.611044	27.8440832958367	11.2836159985014	4.6494002378035	231.044404322533	43.1021566551777	0	40.0981218106871	11.4990236665678	0	0	0	0	0	0	22.8230196854447	30.331835342308	23.111176098017	60.5029011054547	43.1021566551777	17.3126248930032	0	0	5.15571272675054	12.0218724339097	49.7685827889427	58.111190199602	0	45.9960946662712	33.1580406766003	0	45.9960946662712	11.6009398902325	60.5867951865541	10.4386393947203	0	23.111176098017	41.5539151375202	5.02263331374133	0	0	106.43	5.60105081098369	5.10652739484071	0	17.1929667699512	62.648622310849	0	49.7685827889427	36.3982024107697	0	5.15571272675054	49.5965691505695	38.4832620625197	6.77668828537095	6.25194192491812	15.3963152175296	1.02604580026455	2.56378209603304	10.2687088354456	0.204130527210884	0	10.5569030284855	0.321428571428571	39	1	10	0	1	1	3	0	3	10	1	11	10	0	0	0	4	5.17400000000001	144.8838	5.06398920428479
CHEMBL4098725	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(C)cc3)=NO2)cc1O	10.5228476482165	-1.03095013699924	10.5228476482165	0.00852089922797	0.558118961068055	449.503	422.287	449.183837584	172	0	0.202779615620365	-0.504246146085067	0.504246146085067	0.202779615620365	0.787878787878788	1.42424242424242	1.96969696969697	16.656097598213	9.80662151554751	2.44536313202524	-2.29108197063804	2.48678471311011	-2.28059665011744	6.01808644543617	0.010668280269139	1.88220151139224	1162.88165575622	23.587211190881	19.3389278472124	19.3389278472124	15.9493872751845	10.4546100656744	10.4546100656744	7.79972845050633	7.79972845050633	5.88906052607364	5.88906052607364	4.06571125624761	4.06571125624761	-3.87	36097094.4152421	22.328445972434	8.93794332165953	3.90517835783127	192.670618178337	28.8915677937775	0	28.5990981441193	5.74951183328391	0	0	0	0	0	0	41.0509995607556	36.7526569652341	17.54772460632	34.1508751678808	28.8915677937775	5.7116850027707	0	0	5.15571272675054	18.9456096336003	28.4391901651101	76.8511095829425	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.2574025627215	10.4386393947203	6.92373719969062	28.674627589714	59.753016342905	0	0	0	78.74	5.60105081098369	5.10652739484071	0	5.74951183328391	34.9823204477586	22.4020394778617	7.10979754127753	33.4621267607558	49.3883066789219	5.15571272675054	23.7850403989368	21.874497579143	0	6.19510936318972	14.981546470338	3.33877711725265	1.85417452847377	17.0046034578764	0.431018990929705	2.03876504900666	6.19817411045683	0.269230769230769	33	1	7	0	1	1	3	0	3	7	1	7	7	0	0	0	4	4.80322000000001	124.9548	6.07058107428571
CHEMBL4073778	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(Cl)cc3)=NO2)cc1O	10.5081871543894	-1.06393624811036	10.5081871543894	0.008926300037411	0.515345781753446	469.921	445.729	469.129215168	172	0	0.202779615620365	-0.504246146085067	0.504246146085067	0.202779615620365	0.818181818181818	1.45454545454545	2	35.4956920561158	9.8071372634159	2.44546196427645	-2.29105144772268	2.48709430506372	-2.28054921989339	6.30247568935674	0.010668306416606	1.88220151139224	1168.99668368352	23.587211190881	18.7168923202216	19.4728212662401	15.9493872751845	10.143592302179	10.5215567751883	7.44059607155269	7.87703185202468	5.68171535041005	5.93369166574953	3.96203866841581	4.08802682608555	-3.58	36097094.4152421	22.6081379533962	9.11400797544411	4.00034694417985	196.608942290822	28.8915677937775	0	28.5990981441193	5.74951183328391	0	0	0	0	0	0	34.9557538223679	41.9616539024667	22.5703579200613	34.1508751678808	28.8915677937775	17.3126248930032	0	0	5.15571272675054	12.0218724339097	28.4391901651101	76.3102914049868	0	28.7475591664195	18.9474518152002	0	28.7475591664195	11.6009398902325	39.2574025627215	10.4386393947203	0	23.111176098017	59.753016342905	5.02263331374133	0	0	78.74	5.60105081098369	5.10652739484071	0	5.74951183328391	45.5684052531969	11.2751364944677	7.10979754127753	45.594860897679	30.331835342308	5.15571272675054	35.3859802891693	21.8201930280436	6.0570760596021	6.16212325207861	15.557350612135	1.94925207248537	1.77251194302331	16.1696871228085	0.387935090702948	0	6.15164859689835	0.24	33	1	7	0	1	1	3	0	3	7	1	8	7	0	0	0	4	5.1482	125.2278	6.32790214206428
CHEMBL4098300	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(O)c(O)c3)=NO2)cc1O	10.4984032037721	-1.18112965325019	10.4984032037721	0.063755059007584	0.447766904496382	467.474	442.274	467.15801676	178	0	0.202779615620365	-0.504259619907877	0.504259619907877	0.202779615620365	0.705882352941176	1.38235294117647	1.94117647058824	16.6561439119464	9.8067180015797	2.44673120618934	-2.2911002585965	2.48934611718885	-2.28056943858323	6.0227670338222	0.010668146936316	1.88919257680898	1230.65332149804	24.4574546788841	19.1560047690227	19.1560047690227	16.3600708777074	10.3184903278411	10.3184903278411	7.63719657070606	7.63719657070606	5.81290772533659	5.81290772533659	4.02270433530933	4.02270433530933	-4.27	52813402.5042758	22.9073130322448	8.93302288703257	3.74559323486046	195.894143568333	39.1046225834589	0	40.0981218106871	5.74951183328391	0	0	0	0	0	0	11.2220797952122	42.4645694792313	23.111176098017	34.1508751678808	39.1046225834589	5.7116850027707	0	0	5.15571272675054	12.0218724339097	28.4391901651101	65.2212910227839	0	40.2465828329873	18.9474518152002	0	40.2465828329873	0	49.470457352403	10.4386393947203	0	23.111176098017	53.6866492744434	0	0	0	119.2	5.60105081098369	15.3195821845221	0	23.6693571227777	45.4000868109973	0	40.5719243020334	36.3982024107697	0	5.15571272675054	23.7850403989368	21.7077365177491	0	6.09084821428571	34.4681420617718	1.14928722337701	1.0092493541591	12.9030833471283	0.237719671201814	0	6.01726694366055	0.24	34	3	9	0	1	1	3	0	3	9	3	9	7	0	0	0	4	3.906	123.5474	5.0195421077239
CHEMBL4094372	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccc3Cl)=NO2)cc1O	10.5153191647284	-1.09217608339632	10.5153191647284	0.017027606310014	0.515345781753446	469.921	445.729	469.129215168	172	0	0.202779615620365	-0.504246146085067	0.504246146085067	0.202779615620365	0.848484848484848	1.51515151515152	2.09090909090909	35.4956922984216	9.80693645771795	2.44840551057352	-2.29130904406917	2.48963948505093	-2.28105903084627	6.33904203233884	0.010668273976617	1.90623182541836	1186.24668368352	23.587211190881	18.7168923202216	19.4728212662401	15.9662240275901	10.1495753663227	10.527539839332	7.41354932477749	7.8207494515181	5.68902936032333	6.01861758136337	4.00463877445743	4.24944517325217	-3.58	36477228.0004133	22.6081379533962	9.11400797544411	3.88910804317521	196.608942290822	28.8915677937775	0	28.5990981441193	5.74951183328391	0	0	0	0	0	0	41.0221208908295	30.331835342308	28.1338094117583	34.1508751678808	28.8915677937775	17.3126248930032	0	0	5.15571272675054	12.0218724339097	28.4391901651101	76.3102914049868	0	28.7475591664195	18.9474518152002	0	28.7475591664195	11.6009398902325	39.2574025627215	10.4386393947203	0	23.111176098017	59.753016342905	5.02263331374133	0	0	78.74	5.60105081098369	5.10652739484071	0	5.74951183328391	51.2800902559676	5.563451491697	7.10979754127753	39.5284938292174	36.3982024107697	5.15571272675054	35.3859802891693	21.8183473820351	6.43970006415653	6.16122716679264	15.4884433097032	1.71719749937012	1.73599056340218	16.1809584601194	0.348352702191988	0	6.13756063000652	0.24	33	1	7	0	1	1	3	0	3	7	1	8	7	0	0	0	4	5.1482	125.2278	6.09151498112135
CHEMBL4060324	COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccc3[N+](=O)[O-])=NO2)cc1O	11.6483899197952	-1.2682279856387	11.6483899197952	0.089703550918378	0.371820773211454	480.473	456.281	480.153265728	182	0	0.278051014710662	-0.504246146085067	0.504246146085067	0.278051014710662	0.914285714285714	1.57142857142857	2.14285714285714	16.65698914883	9.80535829481886	2.45536309595641	-2.29082743706266	2.49085272129733	-2.28173988490703	6.04866082838521	-0.384577853190749	1.91625450827976	1281.36946839516	25.1645614600706	19.6026380236401	19.6026380236401	16.8769076301131	10.5493482992382	10.5493482992382	7.70796189024081	7.70796189024081	5.91591861918405	5.91591861918405	4.18627122980162	4.18627122980162	-4.47	88696784.8065227	23.6802668108444	9.41387427329284	4.02915177556446	200.95865178644	28.8915677937775	0	28.5990981441193	5.74951183328391	5.68738627468356	0	10.1143182687656	0	0	0	23.3548139321354	30.331835342308	23.6140916747816	44.6376377083955	33.8148788425952	11.3990712774543	0	0	5.15571272675054	12.0218724339097	28.4391901651101	81.4019763600111	0	28.7475591664195	18.9474518152002	5.68738627468356	28.7475591664195	0	44.1807136115392	10.4386393947203	10.1143182687656	23.111176098017	59.753016342905	0	0	0	121.88	10.5243618598014	15.2208456636063	0	23.6072315641774	39.6505749777134	0	40.5719243020334	42.4645694792313	0	5.15571272675054	23.7850403989368	21.6825393012271	0	17.2635966888358	26.4359337807229	0.477455525675224	1.36009354609102	14.6252623009973	0.127241591080877	0	5.94454393203644	0.24	35	1	10	0	1	1	3	0	3	9	1	10	8	0	0	0	4	4.40300000000001	126.8722	5.08565684288056
CHEMBL1818654	COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)CCN2CCOCC2)c(OC(C)C)c1	14.2844754223706	-0.393858313387084	14.2844754223706	0.015768184331345	0.279316134584888	596.555	561.275	595.20046196	216	0	0.22960886112504	-0.496623995066665	0.496623995066665	0.22960886112504	0.975609756097561	1.60975609756098	2.21951219512195	35.4967859648964	9.93090029589023	2.42625920156439	-2.31595069589042	2.45291996412932	-2.41719216919213	6.30431312840431	-0.129088823771915	1.62035610879398	1372.69536682658	28.9321461735722	23.5561073501478	25.0679652421847	19.8337388935425	13.8972450128487	14.6531739588672	10.4419331616931	11.314804722637	7.29649752617749	7.80045015685646	5.28293782551759	5.53491414085707	-3.1	2020117713.11365	29.3943523903373	13.2544471726667	6.86720760419324	251.166798894714	14.2105888614001	23.376484281473	0	5.90717972935151	0	0	19.5867613784085	0	0	0	47.4673480543115	61.3725797935449	42.166724536608	38.0328201788966	19.005126045472	34.9446792955738	0	9.79981946170096	4.99240473263567	38.4559440683515	39.9578306880411	93.4656588556514	0	11.4990236665678	9.4737259076001	0	11.4990236665678	23.201879780465	67.6044160525991	9.53140013787187	0	49.0423321556942	71.7224424857134	10.0452666274827	0	0	63.6	6.04184082914796	4.79453718407182	0	18.0529869462478	53.5592520376722	29.7798672869161	0	7.10979754127753	85.4774218833095	4.89990973085048	42.4048733745009	17.2376512264404	12.5268728797365	23.6468974829839	1.26769474788279	2.62266722242582	1.81994057819744	20.1643330876338	0.249932265628213	7.56535621833109	1.62087651296227	0.375	41	0	7	0	2	2	3	0	3	6	0	9	9	0	1	1	5	6.58290000000001	162.403	5.56224943717961
CHEMBL1818635	COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)OCCN(C)C)c(OC(C)C)c1	13.8404908702164	-0.501547662789396	13.8404908702164	0.113447765941904	0.276467843115207	570.517	537.253	569.184811896	206	0	0.415710471319125	-0.496623995066452	0.496623995066452	0.415710471319125	0.974358974358974	1.58974358974359	2.15384615384615	35.496785751866	9.93629146992748	2.43718319748411	-2.29358999934917	2.45250091338041	-2.38935234391347	6.30425798605979	0.105528137131696	1.88704787482901	1310.78762244837	28.1037190488261	22.7276802254016	24.2395381174385	18.671942850994	12.7211122918588	13.4770412378772	9.76182655325539	10.6346981141994	6.24293822560679	6.74689085628576	4.39581252519724	4.64778884053673	-3.26	459814016.186847	28.7405413157731	12.7287583556285	6.8482703660719	239.44274581945	19.1104985922506	29.983366245986	0	0	0	6.09324007093842	9.89231446348615	4.79453718407182	0	0	47.4673480543115	75.4679237588993	22.6563901018568	24.8190562498708	19.005126045472	35.1307396371607	0	9.79981946170096	4.99240473263567	32.0351224454255	34.3567798770574	93.4656588556514	0	11.4990236665678	9.4737259076001	4.79453718407182	11.4990236665678	23.201879780465	62.1894255832024	4.73686295380005	0	42.6215105327682	71.7224424857134	10.0452666274827	0	0	63.6	18.1769217292343	4.79453718407182	0	12.7108483522612	39.4881179774173	11.126902983394	0	18.0760743405896	93.5063987802022	0	42.4048733745009	17.4104988492247	12.4329189317869	22.5566003618264	1.21808661328173	2.42339536792083	1.63932300093285	19.4986698072973	-0.6149954287313	4.70347382401061	5.45425089467221	0.333333333333333	39	0	7	0	1	1	3	0	3	6	0	9	9	0	0	0	4	7.03220000000001	155.422	4.95900230757651
CHEMBL1818541	COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)OCCNC(C)=O)c(OC(C)C)c1	13.8094888860894	-0.618675402774279	13.8094888860894	0.014775290613133	0.286266552873476	584.5	553.252	583.164076452	210	0	0.415728559602624	-0.496623995066452	0.496623995066452	0.415728559602624	0.975	1.6	2.175	35.4967858706797	9.93629269327002	2.43717626649703	-2.29207707510946	2.45242722742581	-2.39194693910139	6.30428262347172	-0.118653800592089	1.8591294770733	1377.09650009004	28.8108258300126	22.6887149203655	24.2005728124024	19.171942850994	12.8181348706672	13.5740638166857	9.44151354111631	10.3143851020603	6.18044508875061	6.68439771942958	4.44568790182737	4.69766421716686	-3.75	751846708.223905	29.2379508296483	13.0687851851852	6.86832692809124	243.394296432898	19.5273774654065	29.983366245986	0	5.90717972935151	0	6.09324007093842	14.686851647558	4.79453718407182	0	0	47.4673480543115	61.3725797935449	23.0353708956349	31.3638126557834	23.7996632295438	41.0379193665122	0	10.2166983348568	4.99240473263567	38.9588596451161	20.261435911703	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	49.101351616349	9.53140013787187	0	49.5452477324588	71.7224424857134	10.0452666274827	0	0	89.46	18.1769217292343	9.58907436814364	0	25.1627844875253	32.9433615715047	11.126902983394	11.8236469305411	43.5079999520472	44.1793097416893	5.31678860400633	42.4048733745009	17.2279162079233	12.399473395672	31.7609156368389	3.7974105423779	2.26455981117492	1.27726569113086	18.9500049717379	-0.76678630084435	5.40161285343773	1.57651607943975	0.3	40	1	8	0	1	1	3	0	3	6	1	10	9	0	0	0	4	6.60670000000001	155.5517	4.48017200622428
CHEMBL2414871	COc1ccc(C2=NN(C(=O)/C=C3\SC(=O)NC3=O)C(c3ccccc3O)C2)cc1	12.9620568084646	-0.614803021928327	12.9620568084646	0.008454714377334	0.732307130353139	423.45	406.314	423.088891644	152	0	0.290428020808164	-0.507591129175981	0.507591129175981	0.290428020808164	1.23333333333333	1.96666666666667	2.6	32.166665997972	9.97385388620192	2.35049631497202	-2.21167743077533	2.3738213101814	-2.26061675068512	8.17970118970151	-0.127738441713261	1.69782852256239	1094.07561228312	21.2503478976975	15.863491711902	16.6799882928297	14.4567287958307	9.03855700392967	9.8550535848574	6.58897236419742	7.60371372695539	4.75176999511182	5.56238721263787	3.28237087874148	3.92930686301356	-3.59	8769507.13272003	19.714586945737	8.03453324698353	3.79010727208959	175.762320682994	9.84339034864076	11.4990236665678	0	0	17.0535711718753	0	19.7004001562218	5.00891252395453	5.10140752573972	0	18.1991012053848	47.6571717833962	18.0602932214569	23.7684598870862	24.2270019008562	34.5271411240371	0	10.3257011279609	5.10140752573972	12.462662452074	7.10979754127753	70.6389961518108	0	11.4990236665678	10.0536515578064	4.79453718407182	11.4990236665678	11.7618849493911	39.9904936347188	9.58907436814364	0	23.589565435468	64.6135006941565	0	0	0	108.3	23.0954120010233	19.4901389470562	0	10.654648347174	35.2073549000687	11.6394715985309	5.00891252395453	43.5079999520472	12.1327341369232	10.4181961297461	4.73686295380005	5.17754287654714	0.66452263671756	36.1588504149275	17.6250939075334	1.9960276255564	-0.431825908326315	13.4332332446293	1.4676928749895	0	1.57552899409213	0.142857142857143	30	2	8	0	2	2	2	0	2	7	2	9	4	0	1	1	4	2.9454	111.0545	5.33441900898205
CHEMBL1171300	COc1ccc(C2=NN(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1	12.6305052136149	-0.279868538464769	12.6305052136149	0.122195452254976	0.364627760965973	470.96	447.776	470.150953656	170	0	0.239642729257477	-0.49676780607776	0.49676780607776	0.239642729257477	0.970588235294117	1.64705882352941	2.29411764705882	35.4956920760605	9.96160928462356	2.34401971785209	-2.19808758018195	2.38283035333931	-2.24050290584333	6.30179065870859	-0.130090561657805	1.58537125292761	1345.91276332212	23.6561252916334	18.8506762549677	19.6066052009862	16.5292084409022	10.9588737507881	11.3368382237974	8.07876469954989	8.51520048002187	5.89617073462884	6.14814704996833	4.17697250617073	4.30296066384047	-3.9	96161245.2067148	21.9201597853476	9.15440615774439	4.19960907690461	202.597366460231	4.73686295380005	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	9.69071545909972	10.2000893340408	0	41.9327752325406	54.0943880393899	35.690938691365	30.2446376427282	9.53140013787187	23.2198046223547	0	14.7893972674008	5.10140752573972	19.3863996517646	7.10979754127753	101.209151758749	0	22.6942775945129	4.73686295380005	0	5.74951183328391	11.6009398902325	33.5180595408005	4.79453718407182	0	30.5133026351586	90.1610229873538	5.02263331374133	16.944765761229	0	59.72	0	4.79453718407182	0	11.9490205584995	11.4434549366673	39.5328655806776	6.92373719969062	12.1187100652321	89.7414183967592	0	26.5378921780733	7.12486082120254	6.13463065330977	12.6305052136149	11.8282919588184	5.38436538240753	0.652325945243445	24.9447435524994	2.56879318188181	1.53873388119149	1.63719385427519	0.148148148148148	34	0	6	0	1	1	3	1	4	5	0	7	5	0	0	0	5	5.89890000000001	133.419	5.62893213772826
CHEMBL4238462	COc1ccc(C2=NOC(c3c[nH]c4ccccc34)C2)cc1OC	5.6984554516251	-0.079401323801126	5.6984554516251	0.079401323801126	0.78813761838745	322.364	304.22	322.131742436	122	0	0.160878227534719	-0.492869545803284	0.492869545803284	0.160878227534719	1.08333333333333	1.91666666666667	2.75	16.6439325061896	9.99432970737237	2.26216921611242	-2.09135044627267	2.35344852832924	-2.0189580651708	6.01828132975195	0.086778889433641	1.60098800272473	913.870829431229	16.5182970901287	13.5752176707847	13.5752176707847	11.7963562955338	7.80983934111593	7.80983934111593	5.69551966318215	5.69551966318215	4.35376954927503	4.35376954927503	3.09075534351861	3.09075534351861	-2.95	717132.826910014	14.6302144700274	5.92281670163472	2.38154010634655	139.388198370623	19.2952930122839	0	17.6029900543161	0	0	0	0	0	0	0	23.3548139321354	24.2654682738464	34.6474931100141	19.9312800853258	14.3113144913367	16.6146099348518	0	4.98397852094721	5.15571272675054	12.5247880106743	14.2195950825551	59.7883160342384	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	24.915258606273	4.83758858373663	0	23.6516909940683	53.8171257775949	0	10.9029249320811	0	55.84	0	0	0	6.1039663877483	11.4990236665678	28.776110326707	5.3862242144648	14.2195950825551	36.5286789139211	22.272425384621	14.3113144913367	10.649200348164	0	8.98397148384657	5.45991991871231	4.12659151706545	1.39091495895879	13.992778131576	2.6425519127404	0	3.25407172893645	0.210526315789474	24	1	5	0	1	1	2	1	3	4	1	5	4	0	0	0	4	4.0508	92.8247	4.15403423845452
CHEMBL191334	COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1	14.3462703486744	-0.527841107121861	14.3462703486744	0.042136401724244	0.394014639850001	581.5	551.26	580.1644108	208	0	0.326380126343458	-0.496623995066552	0.496623995066552	0.326380126343458	1	1.65	2.25	35.4967858686039	9.93465578827867	2.44763995926725	-2.35512217421797	2.45489507003571	-2.54759820142645	6.30435981196013	-0.122882825143095	1.70684959231355	1426.62618305969	28.3881760992022	22.4347870065882	23.9466448986251	19.2444224960654	13.0349513112174	13.7908802572359	9.89826385714096	10.7711354180849	6.79716429966658	7.30111693034555	4.97450893903447	5.22648525437395	-3.75	1091314321.68171	27.8031808186412	11.7788682369278	5.73584142011834	243.034753720065	19.6904242424569	29.9212406873856	0	5.90717972935151	0	6.03111451233807	14.686851647558	4.79453718407182	0	0	47.4673480543115	61.3725797935449	29.2011465077694	24.8190562498708	19.0628002757437	40.9757938079119	0	15.1166080657073	4.99240473263567	32.0351224454255	26.7440667590153	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	60.4217666359114	4.79453718407182	0	42.6215105327682	71.7224424857134	10.0452666274827	0	0	83.47	12.0836816582959	9.58907436814364	0	24.5870170353505	46.0328743833299	11.126902983394	0	35.1087182083633	62.3784109470741	5.31678860400633	37.6680104207008	11.6533643167483	12.4611932597795	35.0306261163511	3.97372436088206	2.36654209883542	1.38705483184244	18.9850589268247	-0.137106140512526	4.57953224934483	1.58889886879307	0.3	40	1	8	0	2	2	3	0	3	5	1	10	6	0	1	1	5	5.88580000000001	155.4987	4.69810228280479
CHEMBL1944940	COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)NCC(=O)O)c(OC(C)C)c1	13.6297425708967	-1.16517823349623	13.6297425708967	0.170119980511846	0.347939432976418	556.446	529.23	555.132776324	198	0	0.323739356382256	-0.496623995066552	0.496623995066552	0.323739356382256	1	1.60526315789474	2.15789473684211	35.4967856648594	9.93541445467984	2.42938246756371	-2.29797602211208	2.44940117030429	-2.45419562704124	6.30431964079234	-0.135328081805248	1.92188552744412	1343.60000282643	27.3966122676395	21.0205734442151	22.532431336252	18.171942850994	11.9024957791838	12.6584247252022	8.89662589449915	9.76949745544312	5.89184322273786	6.39579585341683	4.2696176393007	4.52159395464018	-3.75	285390098.322577	27.289232467006	11.750371636688	6.0332880353444	230.345100726794	19.8970419064471	29.9212406873856	0	0	0	12.0004198002899	14.686851647558	4.79453718407182	0	0	47.4673480543115	61.3725797935449	16.1116336959443	24.8190562498708	24.1693276705844	41.0379193665122	0	10.2166983348568	4.99240473263567	32.0351224454255	13.6545539471901	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	47.6009970466768	4.79453718407182	0	42.6215105327682	71.7224424857134	10.0452666274827	0	0	100.46	30.6288578644984	14.6956017629844	0	6.1039663877483	32.9433615715047	11.126902983394	4.89990973085048	49.5743670205088	38.1129426732277	5.31678860400633	37.6680104207008	11.4852115564094	12.317602117045	31.4295994531138	12.8363597527373	2.13800082584474	0.210022531063749	17.8567804699721	-0.170119980511846	3.22984780722037	1.55558435599429	0.25	38	2	8	0	1	1	3	0	3	5	2	10	8	0	0	0	4	6.12820000000001	146.5545	5.4089353929735
CHEMBL1945119	COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)NCCCC(=O)O)c(OC(C)C)c1	13.8858777749783	-0.922939744569572	13.8858777749783	0.05546079418797	0.252475802223554	584.5	553.252	583.164076452	210	0	0.323241267078948	-0.496623995066552	0.496623995066552	0.323241267078948	1	1.625	2.2	35.4967858687612	9.93535721076549	2.42814575081291	-2.30022783332653	2.4496906546379	-2.44366118444775	6.30431125642761	-0.136611142784416	1.8591294770733	1377.09650009004	28.8108258300126	22.4347870065882	23.9466448986251	19.171942850994	12.9024957791838	13.6584247252022	9.57340258979579	10.4462741507398	6.34464801202086	6.84860064269983	4.55332707034281	4.8053033856823	-3.75	751846708.223905	29.2379508296483	13.0687851851852	6.86832692809124	243.074984955587	19.8970419064471	23.376484281473	0	0	0	12.0004198002899	14.686851647558	4.79453718407182	0	0	47.4673480543115	67.7934014164709	29.0772117247828	24.8190562498708	24.1693276705844	41.0379193665122	0	10.2166983348568	4.99240473263567	44.8767656912775	13.6545539471901	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	47.6009970466768	4.79453718407182	0	55.4631537786202	71.7224424857134	10.0452666274827	0	0	100.46	24.0841014585858	9.58907436814364	0	25.4903660395129	32.9433615715047	11.126902983394	0	48.4079096828977	44.1793097416893	5.31678860400633	42.7745378155415	11.5779228654216	12.396494737849	31.6237628590611	13.0736224514917	2.30287541672538	0.608077567653896	18.6262681402082	0.086193166858404	4.01901622219422	1.57465546142529	0.3	40	2	8	0	1	1	3	0	3	5	2	10	10	0	0	0	4	6.90840000000001	155.7885	5.4089353929735
CHEMBL1944942	COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N[C@H](C)C(=O)O)c(OC(C)C)c1	13.8401592375633	-1.1605486038666	13.8401592375633	0.174729034009788	0.321461793771167	570.473	541.241	569.148426388	204	0	0.325464752907251	-0.496623995066552	0.496623995066552	0.325464752907251	0.948717948717949	1.53846153846154	2.07692307692308	35.4967857672465	9.93516102340549	2.43411129587559	-2.30532419328247	2.450083741517	-2.48860277766338	6.30433592390428	-0.13826962792513	1.93661945563877	1376.67533183973	28.2668557556426	21.8908169322182	23.4026748242551	18.582626453517	12.3500895363765	13.1060184823949	9.35359703245584	10.2264685933998	6.2114109258725	6.71536355655147	4.34971313285165	4.60168944819113	-3.75	426788767.159001	28.2629437395873	11.9673728395062	6.29081632653061	236.710042841191	19.8970419064471	29.418325110621	0	0	0	12.0004198002899	14.686851647558	4.79453718407182	0	0	47.4673480543115	68.2963169932355	16.1116336959443	24.8190562498708	24.1693276705844	41.0379193665122	0	10.2166983348568	4.99240473263567	45.0007004742641	7.10979754127753	93.4656588556514	0	11.4990236665678	14.7905145116064	4.79453718407182	11.4990236665678	23.201879780465	47.0980814699122	4.79453718407182	0	49.5452477324588	71.7224424857134	10.0452666274827	0	0	100.46	30.1259422877338	14.6956017629844	0	6.1039663877483	32.9433615715047	11.126902983394	11.8236469305411	49.5743670205088	38.1129426732277	5.31678860400633	37.6680104207008	11.5203976024762	12.3527538872725	32.0064890978606	13.1997366190435	2.13184767013801	0.208976875147062	16.7260374112064	-0.174729034009788	5.19375032662523	1.55696176646261	0.275862068965517	39	2	8	0	1	1	3	0	3	5	2	10	8	0	0	0	4	6.51670000000001	151.1495	5.25258819211358
CHEMBL4177105	COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1OC	14.0873921121734	-0.381709524859327	14.0873921121734	0.129833309994746	0.227969360274493	583.681	546.385	583.257002524	224	0	0.161614385832981	-0.49286996899039	0.49286996899039	0.161614385832981	0.627906976744186	1.11627906976744	1.67441860465116	16.5167723619555	9.67421010299753	2.42137566724682	-2.40315095182977	2.55404285735339	-2.33632527299858	6.18758340182888	-0.117873420075606	1.79912190474613	1821.28258527875	30.6286630752084	25.8907537491371	25.8907537491371	20.6752267943671	14.2060326740353	14.2060326740353	11.7998308501095	11.7998308501095	8.68057694586372	8.68057694586372	6.78970200136063	6.78970200136063	-4.59	4257789830.52243	28.5259523146572	10.5971696063023	4.47254613869222	251.017348426431	33.7379663268066	0	40.2803159460684	0	0	0	4.79453718407182	0	0	0	19.9138414678429	75.5195901298809	28.9950957266773	48.3461715223488	33.2157149068721	33.0155280789077	0	0	5.41499046939678	32.6070236913947	47.9755738516715	64.8616163057504	0	34.4970709997034	33.7379663268066	5.68738627468356	34.4970709997034	0	48.4420301940301	4.79453718407182	5.41499046939678	43.7339266747887	53.7347133223564	0	21.5448968578592	0	84.48	0	4.79453718407182	0	17.1161414619231	40.9178926226294	56.0501515819878	0	42.6587852476652	42.4645694792313	19.1642630033876	28.4211777228003	34.2941744866362	0	14.0873921121734	7.53129509455425	4.33136462781981	3.4001755932906	13.8791023635439	1.19084565441573	4.2794149389171	9.75623512864903	0.342857142857143	43	1	8	1	1	2	4	0	4	8	1	8	7	0	0	0	6	7.24520000000001	167.7217	4.75448733218585
CHEMBL4166655	COc1ccc(C2C3=C(CCCC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1	13.5485484960232	-0.270320635970438	13.5485484960232	0.177086238944104	0.284331693030484	525.601	494.353	525.215137712	200	0	0.161080819409564	-0.496768209584546	0.496768209584546	0.161080819409564	0.666666666666667	1.20512820512821	1.76923076923077	16.512757907298	9.72850912975808	2.37469828137998	-2.35857048011203	2.53413739492982	-2.26943268400651	6.18677663507087	-0.115831613882871	1.78592681006177	1654.14045312041	27.2584195872053	22.7669625090494	22.7669625090494	19.0194316081968	12.9698867904863	12.9698867904863	9.79435629538031	9.79435629538031	7.92495707165254	7.92495707165254	6.10090684897785	6.10090684897785	-4.39	970891217.178126	24.9189041405407	9.72929881544995	3.83241925644108	226.808976853734	29.0011033730066	5.74951183328391	28.7812922795006	0	0	0	4.79453718407182	0	0	0	12.1327341369232	76.5254212834101	28.9950957266773	41.2363739810712	28.4788519530721	33.0155280789077	0	0	0	25.1803709149394	40.865776310394	70.927983374212	0	28.7475591664195	29.0011033730066	5.68738627468356	28.7475591664195	0	41.3322326527526	4.79453718407182	0	36.3072738983334	59.801080390818	0	21.5448968578592	0	75.25	0	4.79453718407182	0	11.7011509925263	29.4188689560616	68.2204850381978	0	35.5489877063877	36.3982024107697	17.4495227409296	23.6843147690002	28.2802405946812	0	13.5485484960232	7.60597344814877	4.81231518224574	3.18825639443057	16.0320644787478	2.17174067580047	0	8.19419406325556	0.28125	39	1	7	1	1	2	4	0	4	7	1	7	6	0	0	0	6	6.60050000000001	152.0057	5.23732143627256
CHEMBL1765238	COc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1	13.2191131267322	-0.613281368102797	13.2191131267322	0.129474022633745	0.639093828350955	373.368	358.248	373.10625596	138	0	0.32677501711365	-0.496768209584022	0.496768209584022	0.32677501711365	0.892857142857143	1.60714285714286	2.32142857142857	16.4653087757964	9.81472776780256	2.41176621429709	-2.26933457735316	2.46881033512089	-2.3275761353788	6.23367022848293	0.102873348569613	1.80567982468999	1281.99311477601	19.4134846045141	14.8291455845621	14.8291455845621	13.579718698119	8.73948774941157	8.73948774941157	6.69147892772113	6.69147892772113	5.21103296305064	5.21103296305064	3.98206729779394	3.98206729779394	-3.87	4109375.65411311	16.3143255041186	5.816618841218	2.19253792214421	158.256306439505	10.0536515578064	11.5673746111189	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	4.79453718407182	0	0	36.3982024107697	17.6961856286202	22.6179135596246	18.3702883460304	9.53140013787187	17.2981470372558	0	9.96795704189442	0	5.91790604616139	12.4265861452839	97.1959317059493	0	5.74951183328391	21.3026618510619	5.81786277783503	5.74951183328391	0	22.8609995295369	0	0	32.9662491970212	63.6931154459058	0	5.69703931305583	0	104.05	17.1669163394169	14.3836115522155	0	5.78324494636494	33.964421437638	11.126902983394	0	31.375265815124	24.2654682738464	15.2847456459007	4.73686295380005	5.21718432608223	0	42.672991426713	3.10802776203074	2.38672337466259	0.230711949903418	14.479549251404	0	0	1.57147857587071	0.095238095238095	28	3	7	1	1	2	2	1	3	5	3	7	2	0	0	0	5	2.2368	103.8356	5.52287874528034
CHEMBL4225377	COc1ccc(C2CC(=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1	12.9770942076836	-0.164116932266734	12.9770942076836	0.047009610943143	0.372352664272633	473.525	446.309	473.183837584	180	0	0.224852661449302	-0.496768212754238	0.496768212754238	0.224852661449302	0.657142857142857	1.14285714285714	1.65714285714286	16.5127448500878	9.79578695919864	2.31502778676511	-2.29820402566356	2.50127808571717	-2.23884165147478	6.19838144992172	-0.116183665869025	1.92195505120698	1444.56856653447	24.689505486453	20.3527489466764	20.3527489466764	17.0194316081968	11.2359065557621	11.2359065557621	8.37227168069993	8.37227168069993	6.68701300741695	6.68701300741695	5.00832313575314	5.00832313575314	-4.13	106359885.148238	22.6518240703785	8.90656351989343	3.63698735545424	203.044642581861	29.0011033730066	5.74951183328391	22.9980473331356	5.90717972935151	0	0	4.79453718407182	0	0	0	12.1327341369232	63.683778037558	17.7249518835522	41.2363739810712	28.4788519530721	33.1394628618942	0	0	0	12.3387276690874	40.865776310394	59.6578395310869	0	28.7475591664195	29.0011033730066	5.68738627468356	28.7475591664195	0	41.4561674357392	4.79453718407182	0	23.4656306524814	48.5309365476929	0	21.5448968578592	0	75.25	0	4.79453718407182	0	11.8250857755129	29.4188689560616	44.1086979492206	0	35.5489877063877	48.5309365476929	5.31678860400633	23.6843147690002	27.8069890164634	0	12.9770942076836	6.85047221987969	2.80647442155875	2.9813251063557	15.672705461993	0.321001747921391	0	8.08393781814451	0.25	35	1	7	0	1	1	4	0	4	6	1	7	6	0	0	0	5	5.51010000000001	135.7457	4.71919407160633
CHEMBL1224112	COc1ccc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2)cc1	5.42165079032181	0.124997769169396	5.42165079032181	0.124997769169396	0.873669959971375	342.395	320.219	342.157957184	132	0	0.202800643626083	-0.496768196937201	0.496768196937201	0.202800643626083	0.88	1.52	2.04	16.5301706951727	9.9833925598296	2.23453156060978	-2.14079869794397	2.39091215315501	-2.09417353814641	6.02420365043252	0.324054289788655	1.83156293186615	746.48871460543	17.8111903089421	14.8287654228693	14.8287654228693	12.1937331055013	7.96192303195507	7.96192303195507	5.63148161988888	5.63148161988888	4.26894055216877	4.26894055216877	2.89917729424731	2.89917729424731	-2.89	755093.732308379	16.9500423814464	7.33751387826355	3.3307258957282	146.906762580539	24.3732432123106	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	5.10140752573972	0	12.1327341369232	29.8289197655434	11.984273114623	40.1927159970288	18.9474518152002	5.7116850027707	0	5.42579139711039	5.10140752573972	12.462662452074	28.4391901651101	47.5251053941637	0	22.9980473331356	24.3732432123106	0	22.9980473331356	0	34.1508751678808	0	0	23.589565435468	41.4996099365094	0	0	0	61.31	0	0	0	6.04184082914796	17.2485354998517	29.0089214423746	0	28.4391901651101	36.3982024107697	10.5271989228501	18.9474518152002	21.4205536369346	0	0	4.49612945641219	6.24312363525657	2.65224201916204	11.9521020039865	0.768815665154951	0	6.46703358309318	0.31578947368421	25	1	6	0	1	1	2	0	2	6	1	6	6	0	0	0	3	3.1597	96.1227	5.20000023710935
CHEMBL1209915	COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1	11.9705038002855	-0.072173209561603	11.9705038002855	0.057472468925842	0.811092785884184	373.25	356.114	372.047339884	118	0	0.239640547470351	-0.496768196911314	0.496768196911314	0.239640547470351	1.17391304347826	1.82608695652174	2.39130434782609	79.9187311705937	9.98190512718304	2.30759617855023	-2.20163127053945	2.33221737617142	-2.23760569771485	9.10299633407924	-0.130100435947884	1.89718095587401	738.621831863914	16.396976746569	12.9921474488301	14.5781439879448	11.079718698119	7.35410252842325	8.1471007979806	5.41025619675508	6.32593172554677	3.9110151172637	4.43968063030193	2.70301987692802	2.96735263344714	-2.14	242859.083031124	15.7441906572702	6.54225552696124	3.29309984573475	143.440225969902	4.73686295380005	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	40.1954121717958	35.3923712572404	17.817278338449	18.8633233731962	9.53140013787187	27.5488086300716	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	64.1305590469193	0	5.74951183328391	4.73686295380005	0	5.74951183328391	15.9299438979493	23.7375747973543	4.79453718407182	0	30.5133026351586	58.105063589265	0	0	0	41.9	0	4.79453718407182	0	11.9490205584995	6.42082162292601	27.060819335281	0	19.0424472649227	48.5309365476929	21.0313514236891	4.73686295380005	6.21724839988316	3.4349957302041	11.9705038002855	6.11039190444696	3.01466797367095	0.743613971823297	15.7037321558495	0.70192578420257	1.54617541152263	1.64007820144458	0.222222222222222	23	0	4	0	1	1	2	0	2	3	0	5	3	0	0	0	3	4.1553	93.551	4.75006824336581
CHEMBL1684639	COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1OC	12.0937224164357	-0.156525061413455	12.0937224164357	0.09083650898631	0.770451207939758	403.276	384.124	402.057904568	130	0	0.239640564820436	-0.49286995568342	0.49286995568342	0.239640564820436	1.12	1.8	2.4	79.9187312028844	9.97821227776218	2.31467675388691	-2.21118368137001	2.36875547212466	-2.23872985895818	9.10299703021642	-0.130104741290171	1.94294966732006	817.918959792339	17.9743270157587	14.3230454701043	15.909042009219	12.0284071031027	7.88314163078571	8.67613990034306	5.75151718911116	6.66719271790285	4.20280984690391	4.73147535994215	2.93704203348675	3.20137479000587	-2.34	602528.258295597	17.4819818731833	7.27036825329521	3.53574772079144	154.918713313805	9.4737259076001	0	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	34.1290451033342	35.3923712572404	17.817278338449	25.9731209144737	14.2682630916719	27.5488086300716	0	5.00891252395453	5.10140752573972	19.3863996517646	14.2195950825551	58.0641919784577	0	11.4990236665678	9.4737259076001	0	11.4990236665678	15.9299438979493	30.8473723386318	4.79453718407182	0	30.5133026351586	52.0386965208034	0	0	0	51.13	0	4.79453718407182	0	11.9490205584995	17.9198452894938	21.3113075019971	6.92373719969062	19.2285076065096	42.4645694792313	21.0313514236891	9.4737259076001	11.6859050986738	3.43698008762989	12.0937224164357	6.09673874874024	2.86446596539851	1.20848486735527	13.4837694212403	0.649499480347695	1.52954063261107	3.2008932815675	0.263157894736842	25	0	5	0	1	1	2	0	2	4	0	6	4	0	0	0	3	4.1639	100.103	5.11013827874181
CHEMBL2417851	COc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2C=O)cc1	11.6470980860341	-0.128504716474629	11.6470980860341	0.128504716474629	0.364020414774576	456.933	435.765	456.135303592	164	0	0.229980312621756	-0.496768196911335	0.496768196911335	0.229980312621756	1.06060606060606	1.84848484848485	2.57575757575758	35.4956920289689	9.98166005328924	2.28131963089533	-2.17122197960032	2.3291491595478	-2.16737495615523	6.30911284872146	-0.119209550020568	1.34579136208075	1337.01934255223	22.7858818036303	17.9034626594678	18.6593916054862	16.1396928884344	10.5121207627219	10.8900852357311	7.74752991582697	8.18396569629896	5.75268571781313	5.98778282060086	4.02753344163358	4.19387699667488	-3.9	58924416.2416391	20.9724728689954	8.91979244557207	4.25150108497449	196.019271379099	10.0536515578064	5.74951183328391	0	6.41009530611612	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	35.8664081640789	59.6578395310869	34.4012952721123	24.3800240908124	9.53140013787187	46.0004176805675	0	9.99289104490174	5.10140752573972	12.462662452074	12.4265861452839	95.1427846902877	0	5.74951183328391	10.0536515578064	11.3747725493671	5.74951183328391	11.6009398902325	29.2244688950661	4.79453718407182	0	23.589565435468	84.0946559188921	5.02263331374133	10.9029249320811	0	66.82	0	4.79453718407182	0	6.04184082914796	11.4434549366673	51.2758926070129	5.00891252395453	13.3066411128906	72.7964048215393	15.4021746506933	16.3378028440326	5.2310005868741	6.09207808818672	16.034392989595	11.1352689674459	5.60544793311432	0.781207439251421	23.2486056699572	3.1827081538529	0	1.63373461616681	0.115384615384615	33	1	6	0	1	1	3	1	4	5	1	7	6	0	0	0	5	5.9479	131.2697	5.02548830726267
CHEMBL2237899	COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2CC=O)c(OC)c1OC	11.346851983511	-0.146827391450408	11.346851983511	0.146827391450408	0.552129840431304	404.466	380.274	404.173607248	154	0	0.203132824483023	-0.492714996807768	0.492714996807768	0.203132824483023	0.966666666666667	1.73333333333333	2.43333333333333	16.5302800140276	9.95642967152259	2.32265947434921	-2.24624042390214	2.45470258765221	-2.21769973576531	6.04232081751191	-0.108772201459522	1.73951255791287	1109.55628138319	21.087211190881	17.2924868763144	17.2924868763144	14.6937331055013	9.75564587053786	9.75564587053786	7.04079879483842	7.04079879483842	5.43354558696517	5.43354558696517	4.0002388004	4.0002388004	-3.54	10514180.681984	19.7624668057624	8.44911701883838	3.45071036587335	175.211317583803	19.005126045472	6.28616052312956	11.4990236665678	5.74951183328391	0	0	5.00891252395453	0	5.10140752573972	0	36.3982024107697	34.5350011260114	11.984273114623	39.6276748616638	19.005126045472	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	27.8741490297452	65.7242065995485	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	44.8809070796	4.79453718407182	0	23.589565435468	59.6987111418942	0	10.7724484289296	0	60.36	0	4.79453718407182	0	12.5865972350605	23.6693571227777	28.510972723759	5.3862242144648	26.3383051477871	24.2654682738464	30.331835342308	19.3119963871399	16.6129498754718	0	11.346851983511	8.92621348201026	2.88196544049719	1.71215183768617	18.2000138833434	1.51893500146972	0.193697326152684	4.77388783652451	0.25	30	0	6	0	1	1	3	0	3	6	0	6	7	0	0	0	4	4.21560000000001	116.711	6.21467016498923
CHEMBL2237653	COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1	11.1252151574843	0.06257075669774	11.1252151574843	0.06257075669774	0.651585052422605	344.414	324.254	344.15247788	130	0	0.14053798437624	-0.496768196927862	0.496768196927862	0.14053798437624	1.07692307692308	1.84615384615385	2.57692307692308	16.4652842804636	9.9667744086727	2.2805007478702	-2.21279294993086	2.33141346750254	-2.20913855356118	6.04134727449619	-0.108762215367844	1.65486319007383	963.298008116124	17.9325106525018	14.6306908337659	14.6306908337659	12.7795195431282	8.69158460166923	8.69158460166923	6.3904119029336	6.3904119029336	4.8404850727134	4.8404850727134	3.45891078426567	3.45891078426567	-3.14	1699690.01959599	16.3350135927348	7.00112938958367	3.05919927408465	152.254342895996	9.53140013787187	12.0356723564135	0	0	0	0	5.00891252395453	0	5.10140752573972	0	48.5309365476929	40.0984526177084	6.42082162292601	25.4080797791088	9.53140013787187	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	13.6545539471901	77.8569407364717	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	30.6613119970449	4.79453718407182	0	23.589565435468	71.8314452788174	0	10.7724484289296	0	41.9	0	4.79453718407182	0	12.5865972350605	0	35.2950819655042	10.7724484289296	7.10979754127753	41.4071149347242	30.331835342308	9.83827047953977	5.23907525135054	0	11.1252151574843	9.02801829402791	3.25113050621483	0.823477157554955	22.7415642980007	1.68240462543042	0.285493197278912	1.65695484599078	0.181818181818182	26	0	4	0	1	1	3	0	3	4	0	4	5	0	0	0	4	4.1984	103.607	5.34390179798717
CHEMBL2237902	COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1O	11.14276916983	-0.103262576635593	11.14276916983	0.083526114404542	0.70107518274416	360.413	340.253	360.1473925	136	0	0.159997233249898	-0.504247110174938	0.504247110174938	0.159997233249898	1.14814814814815	1.96296296296296	2.7037037037037	16.4740218821629	9.96443353742248	2.28738382878034	-2.21650733901391	2.36327560579524	-2.20956922138504	6.04150594841375	-0.108761772480183	1.67446581183257	1028.9965555406	18.8027541405049	15.0005541600762	15.0005541600762	13.1902031456512	8.83185806608588	8.83185806608588	6.5485383909926	6.5485383909926	4.92759179400781	4.92759179400781	3.5471333500111	3.5471333500111	-3.34	2432434.19114913	17.092841331113	7.11300494662235	3.23728761064139	157.048576648192	14.6379275327126	6.28616052312956	11.4990236665678	0	0	0	5.00891252395453	0	5.10140752573972	0	42.4645694792313	40.0984526177084	6.42082162292601	25.4080797791088	14.6379275327126	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	13.6545539471901	71.7905736680101	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	35.7678393918856	4.79453718407182	0	23.589565435468	65.7650782103558	0	10.7724484289296	0	62.13	0	9.90106457891253	0	18.3361090683444	12.1703334562099	28.510972723759	12.4960217557423	17.1416466608778	18.1991012053848	30.331835342308	9.83827047953977	5.11986228838758	0	11.14276916983	18.9252509466623	2.87725248278324	0.508855123811349	19.690265407505	1.51504067985219	0.202915721844293	1.51778817932411	0.181818181818182	27	1	5	0	1	1	3	0	3	5	1	5	5	0	0	0	4	3.904	105.2718	5.6903698325741
CHEMBL2237901	COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1OC	11.2236333673608	-0.021781095154112	11.2236333673608	0.021781095154112	0.606769707020169	374.44	352.264	374.163042564	142	0	0.160566483751902	-0.492869955700814	0.492869955700814	0.160566483751902	1	1.78571428571429	2.53571428571429	16.5078094149428	9.96418796752031	2.28889706675792	-2.22130613513197	2.36775602671184	-2.21063480008454	6.04153023008579	-0.108762175525148	1.67746166132723	1044.95181232505	19.5098609216914	15.9615888550401	15.9615888550401	13.728207948112	9.22062370403169	9.22062370403169	6.73167289528969	6.73167289528969	5.13227980235361	5.13227980235361	3.6929329408244	3.6929329408244	-3.34	4199641.54541288	18.0433927000155	7.72376642205087	3.31149169145001	163.732830239899	14.2682630916719	6.28616052312956	11.4990236665678	0	0	0	5.00891252395453	0	5.10140752573972	0	42.4645694792313	40.0984526177084	6.42082162292601	32.5178773203863	14.2682630916719	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	20.7643514884676	71.7905736680101	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	37.7711095383224	4.79453718407182	0	23.589565435468	65.7650782103558	0	10.7724484289296	0	51.13	0	4.79453718407182	0	12.5865972350605	11.4990236665678	29.5455701322203	10.7724484289296	14.2195950825551	35.3407478662626	30.331835342308	14.5751334333398	10.7769746979684	0	11.2236333673608	8.98325921375566	3.10092849794239	1.35376253121876	20.4626793404813	1.61334354266398	0.246123630007559	3.23929517860122	0.217391304347826	28	0	5	0	1	1	3	0	3	5	0	5	6	0	0	0	4	4.207	110.159	5.70333480973847
CHEMBL2417840	COc1ccc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2C=O)cc1	11.7138684650117	-0.144526586059013	11.7138684650117	0.144526586059013	0.364020414774576	456.933	435.765	456.135303592	164	0	0.22998031265545	-0.496768196911335	0.496768196911335	0.22998031265545	1.09090909090909	1.93939393939394	2.72727272727273	35.4956920289692	9.9800687377636	2.28293393008906	-2.17143315157182	2.33320062359752	-2.16740099749081	6.30913026594234	-0.119209496027213	1.40463443747359	1354.26934255223	22.7858818036303	17.9034626594678	18.6593916054862	16.1396928884344	10.5121207627219	10.8900852357311	7.75098423952092	8.18742001999291	5.73035661844387	5.9654537212316	4.05803980294973	4.22438335799102	-3.9	58373068.2747209	20.9724728689954	8.91979244557207	4.25150108497449	196.019271379099	10.0536515578064	5.74951183328391	0	6.41009530611612	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	35.8664081640789	59.6578395310869	34.4012952721123	24.3800240908124	9.53140013787187	46.0004176805675	0	9.99289104490174	5.10140752573972	12.462662452074	12.4265861452839	95.1427846902878	0	5.74951183328391	10.0536515578064	11.3747725493671	5.74951183328391	11.6009398902325	29.2244688950661	4.79453718407182	0	23.589565435468	84.0946559188921	5.02263331374133	10.9029249320811	0	66.82	0	4.79453718407182	0	6.04184082914796	11.4434549366673	51.2758926070129	5.00891252395453	13.3066411128906	72.7964048215393	15.4021746506933	16.3378028440326	5.24080863272417	6.1109659153906	16.114457714042	11.1784433929149	5.51744062153172	0.77798573990151	23.2075143321934	3.16344985083896	0	1.63337824490722	0.115384615384615	33	1	6	0	1	1	3	1	4	5	1	7	6	0	0	0	5	5.9479	131.2697	6.07058107428571
CHEMBL1684643	COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1	11.9908253023432	-0.441757020837107	11.9908253023432	0.002289328469885	0.631674440472699	339.351	322.215	339.121906024	128	0	0.269590568229854	-0.496768196911314	0.496768196911314	0.269590568229854	1.28	2	2.6	16.6282956963506	9.9787470260143	2.31287592920008	-2.20161264519326	2.33558320275262	-2.23760754509048	6.03047949300175	-0.384445612418688	1.92427840952347	845.654612074711	17.9743270157587	13.8778931522485	13.8778931522485	11.9904023006419	7.75387546133872	7.75387546133872	5.71080130504524	5.71080130504524	4.123766242274	4.123766242274	2.85972268541053	2.85972268541053	-3.22	596082.231882853	16.6312641461788	6.72107841584381	3.34900876470342	144.22565408676	4.73686295380005	5.74951183328391	0	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	24.2654682738464	17.6961856286202	31.0407444512369	23.7866344220139	14.4547111866895	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	69.7721577998525	0	5.74951183328391	4.73686295380005	5.68738627468356	5.74951183328391	0	28.6608858461719	4.79453718407182	10.1143182687656	30.5133026351586	53.6323440734326	0	0	0	85.04	4.92331104881767	14.9088554528374	0	17.636406833183	17.6959581173937	11.3129633249809	24.0653838605684	19.2425316782008	24.2654682738464	5.10140752573972	4.73686295380005	5.15912173446823	0	22.5251646333439	16.8078980493687	2.23503059936096	0.552960034577549	13.5120316340239	0.49313137755102	1.45476851851852	1.5932267521206	0.222222222222222	25	0	7	0	1	1	2	0	2	5	0	7	4	0	0	0	3	3.301	92.5054	5.10623823794206
CHEMBL1684644	COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC	12.1140439184933	-0.45082038171865	12.1140439184933	0.014683599462639	0.595207188925587	369.377	350.225	369.132470708	140	0	0.269590568229854	-0.49286995568342	0.49286995568342	0.269590568229854	1.18518518518519	1.92592592592593	2.55555555555556	16.6283736619123	9.9752717684287	2.31960094894371	-2.21116450008582	2.37067395554949	-2.23873181693024	6.03070613116764	-0.384445680315978	1.9644378421448	925.311183661467	19.5516772849483	15.2087911735227	15.2087911735227	12.9390907056257	8.28291456370119	8.28291456370119	6.05206229740132	6.05206229740132	4.41556097191421	4.41556097191421	3.09374484196926	3.09374484196926	-3.42	1475995.54621212	18.3734450842105	7.44583257827686	3.59461185965145	155.704141430664	9.4737259076001	0	11.4990236665678	5.90717972935151	5.68738627468356	0	14.9088554528374	5.00891252395453	5.10140752573972	0	18.1991012053848	17.6961856286202	31.0407444512369	30.8964319632914	19.1915741404896	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	14.2195950825551	63.7057907313908	0	11.4990236665678	9.4737259076001	5.68738627468356	11.4990236665678	0	35.7706833874495	4.79453718407182	10.1143182687656	30.5133026351586	47.565977004971	0	0	0	94.27	4.92331104881767	14.9088554528374	0	17.636406833183	29.1949817839615	5.563451491697	24.0653838605684	32.4186962879399	12.1327341369232	5.10140752573972	9.4737259076001	10.601067192059	0	22.6959660639213	16.8508910689707	2.06785566315599	0.936078387851928	11.3695547001833	0.440705073696145	1.43813373960695	3.0997481105547	0.263157894736842	27	0	8	0	1	1	2	0	2	6	0	8	5	0	0	0	3	3.3096	99.0574000000001	5.16877030613294
CHEMBL2237905	COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)c(OC)c1OC	12.4695128653313	-0.299792139077854	12.4695128653313	0.13233830414882	0.625338353692751	404.466	380.274	404.173607248	154	0	0.239642795552287	-0.492714996788898	0.492714996788898	0.239642795552287	0.933333333333333	1.66666666666667	2.36666666666667	16.5303010958501	9.94096906067731	2.34858768667437	-2.23821598560555	2.45829919669848	-2.24426255425349	6.11842013268983	-0.130123698031841	1.81252337124592	1134.00413886204	21.2503478976976	17.5080298259382	17.5080298259382	14.5832486579691	9.72918156078726	9.72918156078726	7.08045907013649	7.08045907013649	5.42716872798125	5.42716872798125	4.06943229000087	4.06943229000087	-3.54	9544384.8918461	19.7624668057624	8.06476767016192	3.23990194006794	175.211317583803	14.2105888614001	0	11.4990236665678	11.6566915626354	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	42.4645694792313	22.9051825658528	24.4714618060106	33.0829184557513	19.005126045472	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	21.3293926238326	65.7242065995485	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	37.9571698799093	4.79453718407182	0	30.5133026351586	59.6987111418942	0	10.7724484289296	0	60.36	0	4.79453718407182	0	11.9490205584995	23.6693571227777	27.6110364150943	11.9326497236452	21.3293926238326	36.3982024107697	18.1991012053848	19.3119963871399	16.5952340766743	0	12.4695128653313	8.49199941028855	2.71710013017553	1.48131896791213	17.7535213625614	0.568879676870748	1.52358347505669	4.73218336846268	0.25	30	0	6	0	1	1	3	0	3	5	0	6	5	0	0	0	4	4.56320000000001	116.461	5.91364016932525
CHEMBL1684754	COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1	12.1874814184933	-0.090393990929706	12.1874814184933	0.054578950407323	0.699544691193664	344.414	324.254	344.15247788	130	0	0.239640549982133	-0.496768196911314	0.496768196911314	0.239640549982133	1.03846153846154	1.76923076923077	2.5	16.4652894675831	9.94867121106221	2.31358271305221	-2.20177617034558	2.34597114629668	-2.23760961657543	6.11771424413775	-0.130101005776202	1.73748556162526	987.204697960733	18.0956473593183	14.8462337833897	14.8462337833897	12.669035095596	8.66512029191863	8.66512029191863	6.43007217823167	6.43007217823167	4.83410821372948	4.83410821372948	3.52603613106244	3.52603613106244	-3.14	1542671.56018691	16.3350135927348	6.63617066686313	2.83622116946067	152.254342895996	4.73686295380005	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	54.5973036161545	28.4686340575498	18.9080103143136	18.8633233731962	9.53140013787187	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	77.8569407364717	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	23.7375747973543	4.79453718407182	0	30.5133026351586	71.8314452788174	0	10.7724484289296	0	41.9	0	4.79453718407182	0	11.9490205584995	6.42082162292601	27.9743240339134	5.3862242144648	19.0424472649227	42.4645694792313	29.3668757995862	4.73686295380005	5.23556428667127	0	12.1874814184933	8.609415381179	3.08626519589317	0.74756658720268	22.2307723734519	0.694361536281179	1.56157123960695	1.64700198122051	0.181818181818182	26	0	4	0	1	1	3	0	3	3	0	4	3	0	0	0	4	4.546	103.357	5.30715308072277
CHEMBL1684758	COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1OC	12.3107000346435	-0.174745842781558	12.3107000346435	0.087942990467792	0.672899712979385	374.44	352.264	374.163042564	142	0	0.239640567332219	-0.49286995568342	0.49286995568342	0.239640567332219	1	1.75	2.5	16.5078189615801	9.9468168293092	2.32029771519065	-2.21132331631937	2.37675383329002	-2.23873408783579	6.11785059180644	-0.130105309070875	1.75335543648385	1069.13542760255	19.6729976285079	16.1771318046639	16.1771318046639	13.6177235005798	9.19415939428109	9.19415939428109	6.77133317058775	6.77133317058775	5.12590294336969	5.12590294336969	3.76005828762117	3.76005828762117	-3.34	3813395.41986813	18.0433927000155	7.34851868420932	3.08953196452794	163.732830239899	9.4737259076001	0	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	48.5309365476929	28.4686340575498	18.9080103143136	25.9731209144737	14.2682630916719	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	14.2195950825551	71.7905736680101	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	30.8473723386318	4.79453718407182	0	30.5133026351586	65.7650782103558	0	10.7724484289296	0	51.13	0	4.79453718407182	0	11.9490205584995	17.9198452894938	27.6110364150943	0	26.1522448062002	36.3982024107697	24.2654682738464	14.5751334333398	10.7680494425921	0	12.3107000346435	8.55803055268378	2.93606318762073	1.21384416317542	19.9770793222084	0.641935232426304	1.54493646069539	3.21602827062107	0.217391304347826	28	0	5	0	1	1	3	0	3	4	0	5	4	0	0	0	4	4.5546	109.909	5.69680394257951
CHEMBL1209130	COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1	11.9238885739481	-0.056840513983372	11.9238885739481	0.049306316662468	0.870407908941139	294.354	276.21	294.136827816	112	0	0.23964054747029	-0.496768196911314	0.496768196911314	0.23964054747029	1.13636363636364	1.81818181818182	2.40909090909091	16.4652855199878	9.98199444476945	2.3066787491012	-2.20161507788632	2.32902858809001	-2.23760528114974	6.02573754578294	-0.130100365994622	1.90280402654474	692.786912368142	15.526733258566	12.6915332450105	12.6915332450105	10.6858718480016	7.25443668939567	7.25443668939567	5.26938857570871	5.26938857570871	3.84058251514951	3.84058251514951	2.6912841164715	2.6912841164715	-2.62	171959.602488526	14.3228480670936	6.01546926553756	2.72330694939521	129.572678364261	4.73686295380005	5.74951183328391	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	42.4645694792313	23.2596371203172	13.3445588226166	18.8633233731962	9.53140013787187	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	65.7242065995485	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	23.7375747973543	4.79453718407182	0	30.5133026351586	59.6987111418942	0	0	0	41.9	0	4.79453718407182	0	11.9490205584995	0	29.0089214423746	0	19.0424472649227	54.5973036161545	5.10140752573972	4.73686295380005	5.18737036520812	0	11.9238885739481	6.10094663328294	3.06209338519358	0.756548451298181	17.7261499980566	0.718176729024943	1.54956018518519	1.64193234546905	0.222222222222222	22	0	4	0	1	1	2	0	2	3	0	4	3	0	0	0	3	3.3928	85.851	5.11520463605102
CHEMBL562142	COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1OC	12.0471071900983	-0.141192365835223	12.0471071900983	0.082670356722936	0.86590555090311	324.38	304.22	324.1473925	124	0	0.239640564820375	-0.49286995568342	0.49286995568342	0.239640564820375	1.08333333333333	1.79166666666667	2.41666666666667	16.5078114098414	9.97829521162765	2.31381090633991	-2.21116785914382	2.36697327493376	-2.23872939551945	6.02596748851839	-0.130104671583856	1.95016943847097	771.436297380533	17.1040835277556	14.0224312662847	14.0224312662847	11.6345602529854	7.78347579175814	7.78347579175814	5.61064956806479	5.61064956806479	4.13237724478972	4.13237724478972	2.92530627303023	2.92530627303023	-2.82	426627.716393885	16.0524533437159	6.74319322045968	2.97254544844106	141.051165708164	9.4737259076001	0	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	36.3982024107697	23.2596371203172	13.3445588226166	25.9731209144737	14.2682630916719	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	14.2195950825551	59.6578395310869	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	30.8473723386318	4.79453718407182	0	30.5133026351586	53.6323440734326	0	0	0	51.13	0	4.79453718407182	0	11.9490205584995	17.9198452894938	16.8385879861647	6.92373719969062	19.2285076065096	48.5309365476929	5.10140752573972	9.4737259076001	10.6621969063618	0	12.0471071900983	6.08729347757622	2.91189137692114	1.2270391815409	15.4942588887917	0.665750425170068	1.53292540627362	3.20487048059965	0.263157894736842	24	0	5	0	1	1	2	0	2	4	0	5	4	0	0	0	3	3.4014	92.403	5.16877030613294
CHEMBL1684771	COc1ccc(C2CC(c3ccco3)=NN2C(C)=O)cc1	11.8315479339884	-0.103235071806501	11.8315479339884	0.085764649995801	0.870285822939795	284.315	268.187	284.116092372	108	0	0.239642273472279	-0.496768196911314	0.496768196911314	0.239642273472279	1.33333333333333	2.0952380952381	2.66666666666667	16.4653249855643	10.0062704223169	2.31766433209937	-2.20099880545907	2.33012963566624	-2.23760101334973	6.00470071691705	-0.130100245455671	1.89556925285207	659.340352795436	14.8196264773794	11.9450809970951	11.9450809970951	10.1858718480016	6.73892129376164	6.73892129376164	4.88066459211765	4.88066459211765	3.53916949051651	3.53916949051651	2.47779464596191	2.47779464596191	-2.56	113132.364251599	13.424313785563	5.4384419305293	2.54225306005845	122.367007628337	9.1540138908534	17.2214442549291	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	12.1327341369232	29.8289197655434	13.3445588226166	19.4148013660646	13.9485510749252	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	7.10979754127753	53.9850643169802	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	23.7375747973543	4.79453718407182	0	30.710098562336	52.1799238692018	0	0	0	55.04	0	4.79453718407182	0	11.9490205584995	12.1810690418005	17.0246483277516	11.9326497236452	13.3729605369166	36.3982024107697	5.10140752573972	9.1540138908534	10.5394061897665	0	11.8315479339884	5.91941885550517	1.81233720185605	1.41012427038717	11.2592270355239	2.24612158809805	1.51894794028723	1.62953565125418	0.25	21	0	5	0	1	1	1	1	2	4	0	5	3	0	0	0	3	2.9858	78.117	4.81107151623915
CHEMBL1684775	COc1ccc(C2CC(c3ccco3)=NN2C(C)=O)cc1OC	11.9547665501386	-0.187586923658353	11.9547665501386	0.119128690056269	0.869995733471308	314.341	296.197	314.126657056	120	0	0.239642290823058	-0.492869955683419	0.492869955683419	0.239642290823058	1.26086956521739	2.04347826086957	2.65217391304348	16.5078682332157	10.0009371372237	2.3241734620224	-2.21059438905876	2.36755692838517	-2.23872479256877	6.0049607146507	-0.130104551965187	1.94558945884607	737.056571268011	16.396976746569	13.2759790183693	13.2759790183693	11.1345602529854	7.2679603961241	7.2679603961241	5.22192558447374	5.22192558447374	3.83096422015672	3.83096422015672	2.71181680252064	2.71181680252064	-2.76	280700.42686102	15.1478528544071	6.1583542783959	2.79405144465787	133.845494972241	13.8908768446534	11.4719324216451	11.4990236665678	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	6.06636706846161	29.8289197655434	13.3445588226166	26.5245989073421	18.6854140287253	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	14.2195950825551	47.9186972485185	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	30.8473723386318	4.79453718407182	0	30.710098562336	46.1135568007402	0	0	0	64.27	0	4.79453718407182	0	11.9490205584995	23.6800927083683	11.2751364944677	11.9326497236452	26.5491251466557	24.2654682738464	5.10140752573972	13.8908768446534	16.0035258515201	0	11.9547665501386	5.90576569979844	1.68809353216595	1.83455249538087	9.08403174598837	2.18281051058062	1.50231316137566	3.17747378638477	0.294117647058824	23	0	6	0	1	1	1	1	2	5	0	6	4	0	0	0	3	2.9944	84.6690000000001	4.90868484030278
CHEMBL572152	COc1ccc(C2CC(c3nc4ccccc4[nH]3)=NN2c2ccccc2)cc1OC	5.52932971685001	0.023535525321239	5.52932971685001	0.023535525321239	0.517428764432716	398.466	376.29	398.174275944	150	0	0.160566750035758	-0.492869955683642	0.492869955683642	0.160566750035758	0.9	1.66666666666667	2.43333333333333	16.5078029753866	10.0020691357088	2.3146371195609	-2.24208744100211	2.39074386334389	-2.18114526092916	6.02064390584689	0.353950081438886	1.56899104086456	1183.35316657079	20.5014247532541	16.8707976480793	16.8707976480793	14.7626827907226	9.85391551121579	9.85391551121579	7.16371454237654	7.16371454237654	5.3861931686388	5.3861931686388	3.88122602742242	3.88122602742242	-3.8	17221885.1955312	18.2426735669488	7.55416965254601	3.16024883298881	174.327326519087	14.4577044285473	5.7116850027707	17.3234281645677	0	0	0	5.00891252395453	4.98397852094721	5.10140752573972	0	36.3982024107697	41.9616539024667	6.42082162292601	36.9822236216191	9.4737259076001	22.4324727126868	0	9.96795704189442	5.10140752573972	12.462662452074	19.2285076065096	84.1842608112363	0	11.4990236665678	14.4826384315546	5.68738627468356	11.4990236665678	0	29.8992371272202	0	0	23.8505184417709	77.8978123472791	0	11.0334014352325	0	62.74	0	0	0	6.04184082914796	11.4990236665678	40.2411503253097	0	14.2195950825551	54.5973036161545	28.1919922502866	19.559111954287	10.9365399962017	0	8.16344649685198	7.02315610040312	5.01079053392095	2.22614871616946	24.280855189898	0.726388180272109	0	3.29934145294941	0.166666666666667	30	1	6	0	1	1	3	1	4	5	1	6	5	0	0	0	5	4.9358	118.4557	5.20273245916928
CHEMBL1089778	COc1ccc(C2CC2C(=O)NNc2nncc3ccccc23)cc1	12.3750785777274	-0.03189607478794	12.3750785777274	0.024231019568322	0.701787039820961	334.379	316.235	334.142975816	126	0	0.24160109536157	-0.496768215894888	0.496768215894888	0.24160109536157	1.16	1.96	2.76	16.4652869886334	10.0955958839825	2.43521449188898	-2.0911487041649	2.47282115438835	-2.31248185918562	5.91810150406425	-0.121429069074165	1.39431308772377	905.450972515259	17.2254038713152	13.7688835142001	13.7688835142001	12.2583514930731	8.16287506070591	8.16287506070591	6.11652565916652	6.11652565916652	4.54573212552352	4.54573212552352	3.03800770313267	3.03800770313267	-3.15	1393909.31234546	15.3819279864296	6.39217654919674	3.10455695950568	144.741718523049	4.73686295380005	5.74951183328391	5.81786277783503	5.90717972935151	0	0	15.6461199782926	0	5.09868180830104	5.09868180830104	36.3982024107697	30.0349132977076	16.690354475091	13.3066411128906	9.53140013787187	22.4974909361161	0	15.6231550137125	5.91790604616139	12.3387276690874	12.5355889383879	60.291231611003	0	5.74951183328391	15.5884457480208	5.81786277783503	5.74951183328391	0	23.2143408872311	4.79453718407182	5.91790604616139	17.9021791607844	54.727780119306	0	10.7724484289296	0	76.14	0	4.79453718407182	0	17.7429918216743	5.81786277783503	28.5062333768365	0	13.3066411128906	48.5309365476929	21.0489464108228	4.73686295380005	5.16416434954782	0	12.3750785777274	9.90577635530676	6.82331731451636	1.56980215849659	15.6398193676888	2.54562596221555	0	1.64308258116738	0.210526315789474	25	2	6	1	0	1	2	1	3	5	2	6	5	1	0	1	4	2.8852	95.1454	4.19382002601611
CHEMBL1088813	COc1ccc(C2CC2c2nnc3c4ccccc4cnn23)cc1	5.23049062151096	0.376904761904762	5.23049062151096	0.376904761904762	0.579769662815288	316.364	300.236	316.132411132	118	0	0.185199894333648	-0.496768215895012	0.496768215895012	0.185199894333648	1	1.83333333333333	2.66666666666667	16.4652727280195	10.0944629757251	2.42741923280878	-2.02996977182994	2.53644563207646	-1.98045688167191	5.9234363138594	0.41438673711275	1.52358425967085	1038.30247168104	16.0956473593183	13.2550624147361	13.2550624147361	11.8476678905501	8.07957130872392	8.07957130872392	6.24727717767754	6.24727717767754	4.84483044849451	4.84483044849451	3.43785479124447	3.43785479124447	-2.95	1034593.27334488	13.4854484643487	5.0256821113377	1.9755960930767	138.451655865722	4.73686295380005	5.74951183328391	11.4715817187677	0	0	0	0	0	9.61407970191666	10.1973636166021	36.3982024107697	30.0349132977076	16.690354475091	13.3066411128906	4.73686295380005	16.4196256496973	0	19.8114433185187	0	18.2566337152488	7.10979754127753	66.1156361090029	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	26.9212408597963	0	0	29.6444897049457	54.727780119306	0	16.4196256496973	0	52.31	0	0	0	0	11.8358120923228	34.4143636039072	5.563451491697	7.10979754127753	41.0440768075368	33.4951466302879	4.73686295380005	7.12981932521466	0	0	15.5743746845843	2.15446304460464	2.70112846036003	16.4453220791205	2.97379984458583	0	1.68775922819667	0.210526315789474	24	0	5	1	0	1	2	2	4	5	0	5	3	1	0	1	5	3.5572	91.3810000000001	4.53760200210104
CHEMBL4455758	COc1ccc(C2CCN(C(=O)c3cc4c(o3)C(=O)c3ccccc3C4=O)CC2)cc1	13.0235272197339	-0.358829695203252	13.0235272197339	0.041510356919323	0.503866236270047	415.445	394.277	415.141972772	156	0	0.289109539308794	-0.496768215918126	0.496768215918126	0.289109539308794	0.935483870967742	1.58064516129032	2.2258064516129	16.4653822577292	9.88275787770335	2.35455065585135	-2.31344882258645	2.3228992433784	-2.37307884317036	6.27372514462917	0.067794273577504	1.31778284756303	1130.37635162058	21.5348049480737	17.0903848644617	17.0903848644617	15.0628819457134	10.3202949505868	10.3202949505868	7.89691591918216	7.89691591918216	6.17940849202431	6.17940849202431	4.42809765414075	4.42809765414075	-3.67	21696980.1648412	19.3028110782646	7.54133493702081	3.24259476014568	178.970682718054	14.0539236217039	5.74951183328391	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	0	0	36.3982024107697	36.4557349206336	30.2827828636807	12.6732490329745	23.5376254430689	17.4736696220814	0	4.89990973085048	0	18.7595492920134	20.1993103531027	88.3716044206914	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	42.5728897060345	0	0	66.9174616487658	59.0144545532078	0	0	0	76.82	0	14.3836115522155	0	34.5576159515273	30.1343218413805	18.5911550791359	11.6298185601586	36.2751755459745	12.1327341369232	12.1327341369232	9.1540138908534	10.8351794915915	0	40.2488813711656	0	2.05948897035325	0.268796131008468	16.100530270148	1.67022629189927	1.17264739229025	1.64425008154362	0.24	31	0	6	1	1	2	2	1	3	5	0	6	3	0	1	1	5	4.0834	112.8875	5.01592296609717
CHEMBL576757	COc1ccc(C2CNC3=C2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1	13.8439441961358	-4.11459484322963	13.8439441961358	0.037698590548554	0.543671579131644	491.569	466.369	491.1514919	180	0	0.267794072292487	-0.496768212692882	0.496768212692882	0.267794072292487	1.05714285714286	1.74285714285714	2.37142857142857	32.2333261193913	9.8188649759325	2.4469928334009	-2.19429511948873	2.40645789672776	-2.28644761580509	7.89611691900349	0.096763813782386	1.65301786324708	1482.9294166644	24.9050484360768	19.3688766429287	20.1853732238564	16.772424038959	11.2548212540477	12.6948845828483	8.684104309897	10.4990342068573	6.57562174955764	8.24938954776643	4.78212439254701	6.16983876296633	-3.69	108142445.709906	23.0706327129191	8.51158138930682	3.5855887099806	202.999997446588	15.7873190349686	11.4434398281324	5.78324494636494	5.78324494636494	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	55.2816864857696	24.2326105537563	23.2657718215481	22.7437343062726	21.5897810461375	0	9.28919451224344	5.73366747716219	24.1579483442958	20.1993103531027	93.9456579240675	0	5.74951183328391	15.7873190349686	0	5.74951183328391	0	44.1560031383986	16.4441127763336	6.92373719969062	43.4547143759415	70.8934074379489	0	0	0	120.49	15.8065360997725	18.0068713524726	0	46.516631296484	23.4308242609627	15.0993088916311	18.3295777085363	31.375265815124	19.0564713366138	5.31678860400633	10.4705304309622	33.2621787502952	0	27.5641114327235	3.0691166418358	8.49118423799421	-0.513476305147324	13.7010862040571	1.63302218397817	2.41540019983288	-2.53929001223623	0.230769230769231	35	3	8	1	1	2	2	1	3	8	2	9	6	0	0	0	5	2.56342	130.3779	4.47237009912866
CHEMBL575331	COc1ccc(C2CNC3=C2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1	13.9298088834299	-4.12759642415532	13.9298088834299	0.03840307532539	0.543671579131644	491.569	466.369	491.1514919	180	0	0.26779295321919	-0.496768212692882	0.496768212692882	0.26779295321919	1.05714285714286	1.74285714285714	2.37142857142857	32.2333261193522	9.82633472031568	2.44759183197531	-2.19691752693314	2.4060291402689	-2.2826067500257	7.89611808801065	0.096768556863338	1.66781278711586	1482.9294166644	24.9050484360768	19.3688766429287	20.1853732238564	16.772424038959	11.2548212540477	12.6948845828483	8.684104309897	10.4990342068573	6.57562174955764	8.24938954776643	4.78161401222231	6.16932838264163	-3.69	108150030.112119	23.0706327129191	8.51158138930682	3.5855887099806	202.999997446588	15.7873190349686	11.4434398281324	0	11.5664898927299	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	55.2816864857696	24.2326105537563	23.2657718215481	22.7437343062726	21.5897810461375	0	9.28919451224344	5.73366747716219	24.1579483442958	20.1993103531027	93.9456579240675	0	5.74951183328391	15.7873190349686	0	5.74951183328391	0	44.1560031383986	16.4441127763336	6.92373719969062	43.4547143759415	70.8934074379489	0	0	0	120.49	21.7244421459339	18.0068713524726	0	46.1718297803919	17.8577197308935	15.0993088916311	18.3295777085363	31.375265815124	19.0564713366138	5.31678860400633	10.4705304309622	33.4335707255444	0	27.5648159175003	3.10008716572028	8.42715952372423	-0.581551848560187	13.6453954103438	1.6342894295277	2.41852252850733	-2.55895551897451	0.230769230769231	35	3	8	1	1	2	2	1	3	8	2	9	6	0	0	0	5	2.56342	130.3779	4.58335949266172
CHEMBL574691	COc1ccc(C2CNC3=C2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1	13.6045778743596	-4.04596755038358	13.6045778743596	0.053497085151542	0.659337977007644	448.5	428.34	448.10929274	162	0	0.267783533595977	-0.496768212692882	0.496768212692882	0.267783533595977	0.96875	1.65625	2.3125	32.2333258618826	9.83752232061016	2.43325548379775	-2.19300916307137	2.39219472620563	-2.27710271439206	7.8960819538564	0.096826441385825	1.60384454887374	1397.57122210935	22.6205913857006	17.4546630805556	18.2711596614833	15.3237356339753	10.0763529063239	11.5164162351245	7.8455043223641	9.66043421932438	5.98021723310747	7.67029189986735	4.27711430930654	5.62697553265527	-3.65	27805936.8365136	20.2637190074748	7.20174390767676	2.90481490344718	184.930222520782	10.0536515578064	11.4434398281324	0	11.5664898927299	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	42.8190240336957	24.2326105537563	23.2657718215481	22.7437343062726	21.5897810461375	0	9.28919451224344	0	17.7371267213698	13.6545539471901	94.4485735008322	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	37.611246732486	10.0232911534076	6.92373719969062	37.8912628842445	76.9597745064105	0	0	0	94.47	15.8065360997725	18.0068713524726	0	33.5510532676454	17.8673727692658	15.0993088916311	24.3959447769979	31.375265815124	19.0564713366138	5.31678860400633	4.73686295380005	32.7244502169783	0	26.7998433173491	3.06200539134387	2.27377493327275	-0.517761352569773	15.0365328662955	1.27798690366872	2.2360965617467	-2.47626217141852	0.166666666666667	32	1	7	1	1	2	2	1	3	7	1	8	4	0	0	0	5	3.06222	117.6195	4.47237009912866
CHEMBL576545	COc1ccc(C2CNC3=C2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C34)cc1	13.994044994541	-3.95356014297618	13.994044994541	0.156494061719947	0.628532256787251	473.554	450.37	473.140927216	172	0	0.26779197331209	-0.496768212692882	0.496768212692882	0.26779197331209	1.08823529411765	1.82352941176471	2.52941176470588	32.2333260305911	9.81634593852689	2.44419762487267	-2.23234028980557	2.41836421477971	-2.29967003000047	7.89612048626784	0.101802265914749	1.51546444902748	1511.17183459028	23.6121552172633	18.8304916787751	19.6469882597029	16.3962152790467	11.1822833821187	12.6223467109193	8.79663250857863	10.6115624055389	6.83248751553668	8.50625531374546	5.091943503529	6.47965787394833	-3.65	100892732.144569	20.9216566403054	7.42893213996374	2.91112379193294	197.388075981863	10.0536515578064	11.4434398281324	0	5.78324494636494	10.0232911534076	0	9.78694191670749	12.390202892566	0	0	29.8289197655434	48.7369300798571	36.3408184513659	23.4140053326218	17.9491971222008	21.5182211025432	0	9.28919451224344	4.99240473263567	24.1579483442958	20.1993103531027	93.9456579240675	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	44.0844431948044	16.4441127763336	6.92373719969062	38.6601771918697	75.8858121705845	0	0	0	89.76	10.0232911534076	13.2123341684008	0	22.2905624628926	36.3585754592881	28.1369056214307	3.97240590823711	37.572109386737	31.1892054735371	5.31678860400633	9.72926768643572	33.7658872137237	0	18.8801580759431	3.39311650245498	5.59686019585701	0.263145746317123	14.3173507098343	2.20540054063881	3.00346564441701	-2.34205129585275	0.230769230769231	34	1	7	1	2	3	2	1	3	7	1	8	4	0	0	0	6	3.22472	128.397	4.68824613894425
CHEMBL574910	COc1ccc(C2CNC3=C2C(=O)c2ccn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1	13.3891085952287	-4.0329659694579	13.3891085952287	0.052792600374706	0.659337977007644	448.5	428.34	448.10929274	162	0	0.267784652578247	-0.496768212692882	0.496768212692882	0.267784652578247	0.96875	1.65625	2.3125	32.2333258619217	9.83367503756043	2.43211338879771	-2.18752019770708	2.39158764940021	-2.28239515015162	7.89608078284538	0.096820789653653	1.57968003623719	1397.57122210935	22.6205913857006	17.4546630805556	18.2711596614833	15.3237356339753	10.0763529063239	11.5164162351245	7.8455043223641	9.66043421932438	5.98021723310747	7.67029189986735	4.27837257264921	5.62823379599794	-3.65	27807584.0078362	20.2637190074748	7.20174390767676	2.90481490344718	184.930222520782	10.0536515578064	11.4434398281324	5.78324494636494	5.78324494636494	10.0232911534076	0	9.58907436814364	12.390202892566	0	0	29.8289197655434	42.8190240336957	24.2326105537563	23.2657718215481	22.7437343062726	21.5897810461375	0	9.28919451224344	0	17.7371267213698	13.6545539471901	94.4485735008322	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	37.611246732486	10.0232911534076	6.92373719969062	37.8912628842445	76.9597745064105	0	0	0	94.47	15.8065360997725	18.0068713524726	0	33.5510532676454	17.8673727692658	15.0993088916311	24.3959447769979	31.375265815124	19.0564713366138	5.31678860400633	4.73686295380005	32.5481926827128	0	26.7991388325723	3.04234273782975	2.30856907002839	-0.441883718975013	15.1042590611757	1.27798690366872	2.23470377752644	-2.45664267987237	0.166666666666667	32	1	7	1	1	2	2	1	3	7	1	8	4	0	0	0	5	3.06222	117.6195	4.42596873227228
CHEMBL572945	COc1ccc(C2CNC3=C2C2=NCCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1	13.7467047571503	-3.94055856205049	13.7467047571503	0.055776100436094	0.628532256787251	473.554	450.37	473.140927216	172	0	0.267793092414091	-0.496768212693002	0.496768212693002	0.267793092414091	1.08823529411765	1.82352941176471	2.52941176470588	32.2333260306302	9.80337280953971	2.44269744486367	-2.24327497653161	2.42151038318412	-2.29934526198089	7.89611932977335	0.10169582368745	1.50117911866445	1511.17183459028	23.6121552172633	18.8304916787751	19.6469882597029	16.3962152790467	11.1822833821187	12.6223467109193	8.79663250857863	10.6115624055389	6.83324100974508	8.50700880795386	5.10153709198947	6.48925146240879	-3.65	100960061.263762	20.9216566403054	7.42893213996374	2.91112379193294	197.388075981863	10.0536515578064	11.4434398281324	0	5.78324494636494	10.0232911534076	0	9.78694191670749	12.390202892566	0	0	29.8289197655434	48.7369300798571	36.3408184513659	23.4140053326218	17.9491971222008	21.5182211025432	0	9.28919451224344	4.99240473263567	24.1579483442958	20.1993103531027	93.9456579240675	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	44.0844431948044	16.4441127763336	6.92373719969062	38.6601771918697	75.8858121705845	0	0	0	89.76	10.0232911534076	13.2123341684008	0	22.2905624628926	30.770825239504	37.697061749452	0	37.572109386737	31.1892054735371	5.31678860400633	9.72926768643572	33.6057020190154	0	18.7039003312948	3.25978793813209	5.72714542508066	0.407553770526961	14.4864672160426	2.20413329508928	3.00251933605268	-2.31387599790114	0.230769230769231	34	1	7	1	2	3	2	1	3	7	1	8	4	0	0	0	6	3.22472	128.397	4.68824613894425
CHEMBL2435065	COc1ccc(C2O[C@]34CC(c5cccc(Cl)c5)OC(=O)C3=C[C@@]2(C)OO4)cc1	12.7951658566702	-1.34258727796674	12.7951658566702	0.25758952191988	0.545814223010471	414.841	395.689	414.087016008	150	0	0.339516541428881	-0.496768191658868	0.496768191658868	0.339516541428881	1.10344827586207	1.89655172413793	2.62068965517241	35.4956918613799	9.80725023916793	2.62520777195846	-2.53861968218874	2.55465497411352	-2.60620871809435	6.30166878093458	-0.522922711923491	1.52264819308753	1002.61701108318	20.2254038713152	15.8854139580648	16.6413429040833	13.9224006082159	9.3079583499408	9.68592282295003	7.58556295870539	8.02199873917738	5.58830419827939	5.82340130106713	4.08784996656406	4.28657742097914	-2.38	5154295.3661126	18.6361384937719	6.56939406179032	2.94897352814693	172.392631766953	14.2105888614001	17.9574446087805	5.60105081098369	5.7871111525706	0	5.96930528795185	0	9.68210813732793	4.88757095325611	0	35.8664081640789	48.3921285637649	5.02263331374133	19.1037236942728	28.7802679519842	17.5702451781844	0	0	0	36.9406535616675	7.10979754127753	76.3295974817314	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.6009398902325	24.4672647927837	24.0434049981841	0	36.6793945815072	60.180061184596	5.02263331374133	0	0	63.22	29.5654000270027	4.79453718407182	0	6.42082162292601	10.5957378438106	16.8764148166779	0	25.3185517850346	43.3219396104603	0	35.5866706581449	17.2985899229691	6.11115557084317	24.2046212278104	0.561525541081853	1.02621985515587	-1.08089226812793	14.7446357842792	0.983100856852961	1.81380587140733	1.61501541550581	0.318181818181818	29	0	6	0	4	4	2	0	2	6	0	7	3	0	2	2	6	4.4513	103.111	4.85195432740638
CHEMBL2435068	COc1ccc(C2O[C@]34CC(c5cccc(OC)c5)OC(=O)C3=C[C@@]2(C)OO4)cc1	12.866442862843	-1.34183437263794	12.866442862843	0.264360748929202	0.5606405926402	410.422	388.246	410.136553044	156	0	0.339516552361292	-0.496768191658868	0.496768191658868	0.339516552361292	0.966666666666667	1.73333333333333	2.46666666666667	17.2514024821256	9.80705986784611	2.62535263359289	-2.53860088684974	2.5550168310359	-2.60620526387151	5.91858276232192	-0.522923193480552	1.50881297365162	1014.46661747426	20.9325106525018	16.9156977755195	16.9156977755195	14.4604054106767	9.73134854913199	9.73134854913199	7.80717147409685	7.80717147409685	5.8334248541239	5.8334248541239	4.22277827800928	4.22277827800928	-2.87	9016312.58346265	19.1148270039251	6.83645341293483	2.89202148486931	173.567852883975	18.9474518152002	23.7069564420644	5.60105081098369	5.7871111525706	0	5.96930528795185	0	9.68210813732793	4.88757095325611	0	24.2654682738464	48.3921285637649	0	26.2135212355503	33.5171309057842	5.96930528795185	0	0	0	36.9406535616675	14.2195950825551	71.30696416799	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	31.5770623340612	24.0434049981841	0	36.6793945815072	60.180061184596	0	0	0	72.45	29.5654000270027	4.79453718407182	0	6.42082162292601	11.3226163633532	16.8764148166779	0	20.295615189389	55.4546737473835	0	28.7225937217124	22.6801821074491	0	24.3265099452315	0	1.05978340521879	-0.393694397175603	14.9616658067259	1.00422050635885	1.81885637645784	3.20914291640031	0.347826086956522	30	0	7	0	4	4	2	0	2	7	0	7	4	0	2	2	6	3.8065	104.653	4.88605664769316
CHEMBL3799860	COc1ccc(CCCO)c2cc(CC(C)=O)oc(=O)c12	12.1794207451499	-0.507918083900227	12.1794207451499	0.071940455194423	0.878346387287993	290.315	272.171	290.115423676	112	0	0.347146255880313	-0.495831340973164	0.495831340973164	0.347146255880313	1.38095238095238	2.14285714285714	2.76190476190476	16.4674113750041	10.0042155348402	2.13822956455368	-2.09971455489073	2.27240952161573	-2.07710129546295	5.90465884775473	-0.116150659004833	2.66247580539599	714.414495879892	15.4054129150063	12.1406846896705	12.1406846896705	10.0620806079139	6.79379082613276	6.79379082613276	4.92174373906542	4.92174373906542	3.27814134199144	3.27814134199144	2.36873026345922	2.36873026345922	-2.14	48243.6307279118	15.2526782543261	6.5408527304763	3.30656571815339	121.703302457808	14.2605412856941	22.6792284129881	0	0	0	5.62558631907799	4.79453718407182	4.79453718407182	0	0	6.06636706846161	42.8477902886277	6.60688196451292	13.5306191642035	19.0550784697659	16.5556933752945	0	0	0	26.1862020684686	13.7166795057905	39.9429236191061	0	5.74951183328391	10.362449272878	0	5.74951183328391	0	24.6064518469961	17.6361804299238	0	24.6682577331881	27.41078932651	0	10.7724484289296	0	76.74	5.62558631907799	9.58907436814364	0	18.8109485338039	29.7376267124752	10.9496757061618	14.0335347409682	12.1327341369232	6.06636706846161	0	14.2605412856941	10.4099528376165	0	23.4002372519256	10.0720497817278	0.420370842781557	0.71914750776854	5.3033556941295	1.32488780234316	1.52550433906855	1.49116060930545	0.375	21	1	5	0	0	0	1	1	2	5	1	5	6	0	0	0	2	1.858	78.8278	5.55284196865778
CHEMBL481239	COc1ccc(CCCOC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OC	12.0977533403679	-0.239756295909344	12.0977533403679	0.239756295909344	0.383014728822215	418.486	388.246	418.1991533	164	0	0.30561593271673	-0.492869978718082	0.492869978718082	0.30561593271673	0.7	1.3	1.86666666666667	16.5374531658474	10.0831936025041	2.13952486237594	-2.1369790898574	2.38034828319451	-2.07853964469836	5.69524893480889	-0.143209413624043	1.8031578159106	807.291598725777	21.9325106525018	18.2800232851279	18.2800232851279	14.553105113008	9.71218018540931	9.71218018540931	6.54694747237348	6.54694747237348	4.66310406503945	4.66310406503945	3.0967300728144	3.0967300728144	-3.09	4450586.07499005	23.1915006160072	11.8012164959895	6.20412498152257	177.345654061009	28.4211777228003	0	22.9980473331356	5.74951183328391	0	5.96930528795185	4.79453718407182	0	0	0	6.06636706846161	54.6548361260185	6.42082162292601	42.1558696709006	33.2157149068721	5.96930528795185	0	0	0	25.683286491704	42.1558696709006	41.458738325702	0	28.7475591664195	23.6843147690002	0	28.7475591664195	0	48.1251749588524	22.3730433837239	0	23.968546229246	30.331835342308	0	0	0	72.45	0	4.79453718407182	0	12.3901269108779	41.7752627538585	23.968546229246	0	35.5489877063877	30.331835342308	0	28.4211777228003	31.8995586040439	0	12.0977533403679	0	2.00731458996382	2.80522181579061	9.46597362297641	2.297756840599	0.363524582863959	7.89622993672773	0.434782608695652	30	0	7	0	0	0	2	0	2	7	0	7	12	0	0	0	2	3.8382	113.245	3.98296666070122
CHEMBL481247	COc1ccc(CCCOC(=O)CCc2ccc(O)cc2)cc1	11.6900143701497	-0.187216744594991	11.6900143701497	0.187216744594991	0.598238644666786	314.381	292.205	314.151809184	122	0	0.305615894167677	-0.507966645240128	0.507966645240128	0.305615894167677	0.956521739130435	1.56521739130435	2.21739130434783	16.5325036856877	10.1034990694513	2.039311286284	-2.05986511167303	2.13088122494923	-2.07319295722773	5.69218073949395	-0.143204453729841	1.61175134444662	602.271668685958	16.4933530637463	13.3262945263413	13.3262945263413	11.169035095596	7.73629724037611	7.73629724037611	5.3385454473531	5.3385454473531	3.58603282277373	3.58603282277373	2.23568332629953	2.23568332629953	-2.49	168865.781659616	16.8732747550629	8.83260738337641	6.02466294872865	136.225938437591	14.5802533024408	11.4990236665678	0	0	0	5.96930528795185	4.79453718407182	0	0	0	24.2654682738464	54.6548361260185	6.42082162292601	13.7166795057905	19.3747904865126	5.96930528795185	0	0	0	25.683286491704	13.7166795057905	59.6578395310869	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	24.792512188583	22.3730433837239	0	23.968546229246	48.5309365476929	0	0	0	55.76	0	9.90106457891253	0	11.7188171212358	19.4485252103649	24.1546065708329	5.563451491697	19.2425316782008	36.3982024107697	0	9.4737259076001	10.3540446023606	0	11.6900143701497	9.20199541384993	2.21196766037363	0.886178579151659	14.7624656139223	2.65021714055191	0.430992430922987	1.64545752205067	0.31578947368421	23	1	4	0	0	0	2	0	2	4	1	4	8	0	0	0	2	3.5094	88.7018	3.54821356447571
CHEMBL458673	COc1ccc(CCN2C=CC=C3C2=Nc2ccccc2OS3(=O)=O)cc1	12.6433035863601	-3.9374906040495	12.6433035863601	0.065676773923528	0.75835096113673	382.441	364.297	382.098728056	138	0	0.342517577533924	-0.496768218776906	0.496768218776906	0.342517577533924	1.11111111111111	1.88888888888889	2.66666666666667	32.2399994573632	10.1234720939452	2.32657623786603	-2.24526525930311	2.34979082989472	-2.33657400259643	7.91717453970949	0.414297643521252	1.6357605662863	1053.64422774098	18.8551603833121	14.7007351667782	15.5172317477059	13.0648113728687	8.47348044126389	9.88172873172776	6.10450010170643	7.6192414644644	4.36692026745543	5.62322682639281	2.95481910892665	4.05366094772727	-3.06	1799854.11666574	17.3586437567274	6.9223019456576	3.45720302251544	157.733814742229	13.8198581173002	16.3420346218575	11.5851316190412	0	0	10.1181268590336	0	4.99240473263567	8.41779698432894	0	24.2654682738464	48.4017816021372	12.744711295733	7.10979754127753	17.3377453707787	21.6411329194744	0	4.89990973085048	4.99240473263567	6.42082162292601	13.6545539471901	77.3515196567682	0	11.4990236665678	8.91994838644976	5.68738627468356	11.4990236665678	0	32.8078804481268	16.5389484819596	0	5.563451491697	76.7804728977068	0	0	0	68.2	10.1181268590336	8.41779698432894	0	10.654648347174	18.0677624663534	17.7337849479069	6.07602010683388	37.4512859219578	35.3653328945174	4.99240473263567	8.91994838644976	35.727536770907	0	6.47828739340599	0	1.6094951475259	1.40388545178762	14.6584335366665	5.7655707304093	0.58004865835223	-2.30659102238786	0.15	27	0	6	0	2	2	2	0	2	6	0	7	4	0	0	0	4	3.4033	103.7118	6.32330639037513
CHEMBL1630455	COc1ccc(CCN2COc3c([C@@H](C)CCC=C(C)C)ccc(C)c3C2)cc1OC	6.33227226635731	0.489133322286662	6.33227226635731	0.489133322286662	0.445693668831737	423.597	386.301	423.277344044	168	0	0.160487403963758	-0.492869978663563	0.492869978663563	0.160487403963758	1.12903225806452	1.90322580645161	2.61290322580645	16.5087216741616	9.90539098824063	2.23526328719048	-2.32199065173343	2.37436449628624	-2.34181779440653	5.48357325534728	0.094553418357776	1.66835108357841	914.937832392171	22.3801044096945	19.9560510383382	19.9560510383382	14.9222539532201	11.2432488239979	11.2432488239979	8.80455140084074	8.80455140084074	6.14619876110075	6.14619876110075	4.16893585926863	4.16893585926863	-2.46	8140993.03966786	23.2083238060684	10.7194080142277	5.82363263283759	187.367664214521	14.2105888614001	12.4803285807834	11.4990236665678	0	0	0	4.89990973085048	0	0	0	36.7719630419786	74.7746711260255	18.6529643035221	14.2195950825551	14.2105888614001	0	0	4.89990973085048	0	59.4200761196145	27.4951682359671	64.2347659459992	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	32.3950779668176	12.9655780288386	6.92373719969062	61.7845668578733	41.9809599792112	0	0	0	30.93	0	0	0	0	12.6487227936609	49.6005131804549	27.8269104968573	14.2195950825551	6.06636706846161	62.9363469102933	14.2105888614001	17.1186432166071	0	2.3786399281935	0	6.62482279291372	3.15416770940227	10.6699473848097	5.52920810411684	11.3468541004688	3.34438343015468	0.481481481481482	31	0	4	0	1	1	2	0	2	4	0	4	9	0	0	0	3	6.25672000000001	127.414	5.70996538863748
CHEMBL3823429	COc1ccc(CCNC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1	12.2355118045622	-0.119585529242816	12.2355118045622	0.119585529242816	0.318433673650773	473.555	446.339	473.173289964	176	0	0.229991061363674	-0.496768218776953	0.496768218776953	0.229991061363674	1	1.66666666666667	2.24242424242424	32.1665562465414	10.1382147771944	2.18928865097422	-2.13402328304508	2.40448690832039	-2.27184121715821	7.99353271142942	-0.118025702132429	1.58798042406327	1062.27574928847	23.7943179720676	18.9539027571701	19.7703993380978	15.9982635581416	10.0357671637939	11.0213657234474	6.82690119040624	7.76939983126597	4.81472429941585	5.75779546030483	3.10209441820817	3.78846383760258	-3.6	28311550.1230851	24.0505334902024	11.3198326573085	5.80364045787202	195.890711828998	30.1069106894728	5.74951183328391	17.3234281645677	16.8131280444561	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	23.8946190863143	36.2497413884695	12.1082078976096	34.1920437718569	23.741988999272	17.6690646787426	0	20.1902546615038	0	11.5772581047467	46.5794704480357	41.9616539024667	0	34.3859033228325	30.1069106894728	0	22.9980473331356	11.7618849493911	61.5174459646185	11.2153588069978	0	5.563451491697	41.5546388925904	0	11.3878559896969	0	122.75	0	4.79453718407182	0	11.6600333360983	40.3375843772819	17.7337849479069	37.7673800141191	19.2425316782008	24.2654682738464	15.5141522206084	24.7901220854664	22.5762250555877	1.19798218888361	12.2355118045622	11.5684832437548	1.74605286476852	8.8433225734954	11.2004526010429	0.720988070258244	0.525520931653827	6.21879399932613	0.318181818181818	33	3	10	0	0	0	2	1	3	10	2	11	11	0	0	0	3	2.1443	125.6961	4.13318119707395
CHEMBL2316626	COc1ccc(CCc2cccc3c(=O)c4ccccc4[nH]c23)cc1	12.7510775848484	0.093192106247662	12.7510775848484	0.093192106247662	0.561134995289826	329.399	310.247	329.141578848	124	0	0.19671266189529	-0.496768218837345	0.496768218837345	0.19671266189529	0.84	1.6	2.4	16.4652740177411	10.0021992752289	2.08201376519309	-2.08815585919555	2.20174632032481	-2.05626833688665	5.93294945390313	0.414388731027042	1.72461195542528	1094.43508825485	17.2254038713152	14.0815631043867	14.0815631043867	12.2583514930731	8.41633777220611	8.41633777220611	6.18747958878995	6.18747958878995	4.6688048706816	4.6688048706816	3.28638350686075	3.28638350686075	-3.07	845543.918743131	15.4572606861185	6.43975568739321	2.8914993826394	145.441368042718	9.72084147474726	5.74951183328391	5.42879039190054	0	0	0	4.79453718407182	0	0	0	36.3982024107697	54.3003815715541	16.2891491465459	12.6264982588938	4.73686295380005	21.8058498641621	0	4.98397852094721	0	12.841643245852	7.10979754127753	88.0802683124441	0	5.74951183328391	10.1656533457006	0	5.74951183328391	0	12.0937760622247	12.841643245852	0	11.126902983394	71.5245749371495	0	21.8058498641621	0	42.09	0	4.79453718407182	0	5.42879039190054	0	45.960456434995	5.563451491697	7.10979754127753	48.5309365476929	23.183079726332	4.73686295380005	5.20395016975225	0	16.2042625268438	1.49373640631619	4.33737677464364	0.86547292086385	21.7685212266374	1.78761306374402	0	1.67240024453224	0.136363636363636	25	1	3	0	0	0	3	1	4	2	1	3	4	0	0	0	4	4.4751	102.4767	6.1249387366083
CHEMBL4280319	COc1ccc(CN(C(=O)CCCCSc2nc3ccccc3o2)c2cc(OC)c(OC)c(OC)c2)cc1	13.5261337783889	0.001808427329713	13.5261337783889	0.001808427329713	0.144233490903803	536.65	504.394000000001	536.198107744	200	0	0.256230169226205	-0.49676819999676	0.49676819999676	0.256230169226205	0.894736842105263	1.60526315789474	2.23684210526316	32.1665672953052	10.119278977141	2.21347828775868	-2.25016517244996	2.41261312311259	-2.29933982244367	7.98603250672951	-0.118397800811011	1.4519021968136	1296.94964577551	26.9072021471899	22.061201822076	22.8776984030037	18.5539064508075	12.2758412091238	13.2614397687773	8.46456327769896	9.51072755525935	6.04673834196165	6.96110862311059	4.04559169097679	4.88027648052003	-3.85	459941550.834349	27.1919364947677	13.0964687552853	6.52398134249739	226.38930116599	28.264512483104	11.2662125509002	17.0820438082101	11.6566915626354	5.22275590584669	0	4.79453718407182	4.98397852094721	0	0	36.0273532232376	42.6705630113955	24.306409366596	40.6713328457063	28.1591399363254	34.4561718126847	0	4.98397852094721	0	31.0299771805373	39.0919535027074	66.2271221763131	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	45.0832020221556	11.3392935899844	0	24.825916360475	70.3035775275161	0	11.0997208592585	0	83.26	0	4.79453718407182	0	5.90717972935151	41.1242557092205	41.0071810368382	0	57.2337189822749	48.5309365476929	4.98397852094721	23.3646027522535	27.5694184958842	1.56114837432391	19.7738740003071	0.649149724192529	3.27313388211395	3.0285355446135	18.9826288580603	1.96953872713252	0.388015445813862	6.30455694755819	0.310344827586207	38	0	8	0	0	0	3	1	4	8	0	9	13	0	0	0	4	6.35800000000001	148.866	4.34074953122734
CHEMBL4290953	COc1ccc(CN(C(=O)CCCSc2nc3ccccc3o2)c2cc(OC)c(OC)c(OC)c2)cc1	13.5171135854352	-0.02476277084908	13.5171135854352	0.02476277084908	0.166296389542319	522.623	492.383000000001	522.18245768	194	0	0.256230371956904	-0.49676819999676	0.49676819999676	0.256230371956904	0.918918918918919	1.62162162162162	2.24324324324324	32.1665672285709	10.1269415597429	2.21462475943564	-2.24980573393622	2.41263468116641	-2.30028878324954	7.98604607544875	-0.118306687238518	1.50765165986812	1280.26742743147	26.2000953660034	21.3540950408894	22.1705916218171	18.0539064508075	11.7758412091238	12.7614397687773	8.11100988710568	9.15717416466608	5.79673834196165	6.71110862311059	3.89069840200952	4.66559661361824	-3.85	283154413.019563	26.2197703781501	12.4038128386525	6.29250964463289	220.024359051593	28.264512483104	11.2662125509002	17.0820438082101	11.6566915626354	5.22275590584669	0	4.79453718407182	4.98397852094721	0	0	36.0273532232376	36.2497413884695	24.306409366596	40.6713328457063	28.1591399363254	34.4561718126847	0	4.98397852094721	0	24.6091555576113	39.0919535027074	66.2271221763131	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	45.0832020221556	11.3392935899844	0	18.405094737549	70.3035775275161	0	11.0997208592585	0	83.26	0	4.79453718407182	0	5.90717972935151	53.2979309388933	22.4126841842394	11.7618849493911	45.4718340328838	48.5309365476929	4.98397852094721	23.3646027522535	27.5399016011347	1.50187887318725	19.7372451961139	0.604967664293512	3.20274181438045	2.86620923890606	18.8803049190841	1.00575948145302	0.37473881257431	6.28625239887269	0.285714285714286	37	0	8	0	0	0	3	1	4	8	0	9	12	0	0	0	4	5.96790000000001	144.249	4.48585086552456
CHEMBL4290550	COc1ccc(CN(C(=O)CCSc2nc3ccccc3o2)c2cc(OC)c(OC)c(OC)c2)cc1	13.5112316546989	-0.066016550138573	13.5112316546989	0.066016550138573	0.242991834002895	508.596	480.372	508.166807616	188	0	0.256244258033934	-0.49676819999676	0.49676819999676	0.256244258033934	0.916666666666667	1.61111111111111	2.22222222222222	32.166567175759	10.1341793477529	2.21730750277753	-2.24889194744291	2.41270433026605	-2.30376565534511	7.98630945400325	-0.117890442582702	1.5692572619928	1263.60054841058	25.4929885848168	20.6469882597029	21.4634848406306	17.5539064508075	11.2758412091238	12.2614397687773	7.75745649651241	8.80362077407281	5.57768615198357	6.40750544376963	3.73347635899262	4.49638193487335	-3.85	173273999.527114	25.249130125109	11.721566063569	5.68162283792467	213.659416937196	28.264512483104	11.2662125509002	17.0820438082101	11.6566915626354	5.22275590584669	0	4.79453718407182	4.98397852094721	0	0	36.0273532232376	29.8289197655434	24.306409366596	40.6713328457063	28.1591399363254	34.4561718126847	0	4.98397852094721	0	18.1883339346853	39.0919535027074	66.2271221763131	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	45.0832020221556	11.3392935899844	0	11.984273114623	70.3035775275161	0	11.0997208592585	0	83.26	0	4.79453718407182	0	12.3280013522775	40.4562876930413	22.4126841842394	11.7618849493911	45.4718340328838	48.5309365476929	4.98397852094721	23.3646027522535	27.50554135542	1.40851502553883	19.6921604943226	0.540268845738238	3.10782330627787	2.60210481499873	18.7492238911542	0.274014628999748	0.356170008509474	6.26417762904037	0.259259259259259	36	0	8	0	0	0	3	1	4	8	0	9	11	0	0	0	4	5.57780000000001	139.632	4.69464863055338
CHEMBL4279201	COc1ccc(CN(C(=O)CSC2=CN=NC2C)c2cc(OC)c(OC)c(OC)c2)cc1	13.3673345773495	-0.06936017153775	13.3673345773495	0.024062320270904	0.515120523507584	457.552	430.336	457.167141964	170	0	0.237151042461891	-0.49676819999676	0.49676819999676	0.237151042461891	1	1.65625	2.15625	32.1665583708174	10.1418625756103	2.23007509961039	-2.25011365542679	2.41338881822869	-2.31810202793001	8.03313697955965	-0.115834563158668	1.92208446848998	982.186604868586	23.087211190881	18.8241462451732	19.6406428261009	15.4982635581416	9.96412737184394	10.9497259314974	6.93855418279552	7.98730897277618	4.96087466546844	6.13201691224392	3.19592645435835	4.05192399323986	-3.2	17880342.6209539	23.4628436498566	10.9000087343873	5.33972054932293	191.752850956339	23.8473615460507	11.7913526624319	11.4990236665678	11.6566915626354	0	0	4.79453718407182	0	10.2285002512588	11.7618849493911	12.1327341369232	24.6199228283108	17.0378706508133	52.6241413422735	23.741988999272	23.3564509534262	0	0	10.2285002512588	19.5103344347512	39.0919535027074	53.0667453061771	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	46.1410643303564	11.3392935899844	0	12.4871886913876	57.731794065739	0	0	0	81.95	0	4.79453718407182	0	17.7018741652463	29.4806781804478	16.2180998388709	11.7618849493911	51.6717889227043	31.1892054735371	10.2285002512588	18.9474518152002	21.6403705732001	1.44264393726831	16.0348777667505	8.00854891129568	1.59730998572268	2.35644844046179	11.1328876495191	1.70422964137701	2.31895890294842	6.26372419145642	0.347826086956522	32	0	8	0	1	1	2	0	2	8	0	9	10	0	0	0	3	4.6831	125.141	4.34727030393075
CHEMBL4286051	COc1ccc(CN(C(=O)CSc2ccccn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.3379387912572	-0.078014744478038	13.3379387912572	0.078014744478038	0.419516687023213	454.548	428.34	454.156242932	168	0	0.237217750174077	-0.49676819999676	0.49676819999676	0.237217750174077	0.90625	1.59375	2.125	32.1665460492425	10.1418766651213	2.2166891274151	-2.24801476172519	2.411860290098	-2.3165212450241	7.99463462387275	-0.115841879918468	1.93810991483947	1003.31449318397	22.9240744840645	18.5316331880525	19.3481297689802	15.5875799556187	9.86350987606232	10.8491084357158	6.6681473914572	7.6637741068774	4.74324128924789	5.67178756198377	3.10612794298054	3.84350922783244	-3.39	17119615.3809024	23.2768394928728	11.2917362167703	5.64362620474409	191.818481026988	23.8473615460507	5.74951183328391	11.4990236665678	11.6566915626354	0	0	4.79453718407182	4.98397852094721	0	0	29.9609861547759	29.8289197655434	18.3295777085363	51.4501464311223	23.741988999272	23.3564509534262	0	4.98397852094721	0	11.5707163845818	39.0919535027074	66.3575986794646	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	45.0832020221556	11.3392935899844	0	5.563451491697	65.8201071664368	0	0	0	70.12	0	4.79453718407182	0	11.6600333360983	29.4806781804478	16.3389233036501	11.7618849493911	51.6686776044969	42.4645694792313	4.98397852094721	18.9474518152002	21.6337464602261	1.38620875208312	19.3196885746526	0.78716620527407	1.59507107163853	2.33050255089258	16.774947495441	1.70945871398395	0.365320688460569	6.26455615401416	0.25	32	0	7	0	0	0	2	1	3	7	0	8	10	0	0	0	3	4.4415	125.243	5.12436006299583
CHEMBL4287126	COc1ccc(CN(C(=O)CSc2nc3ccc(OC)cc3s2)c2cc(OC)c(OC)c(OC)c2)cc1	13.6381931935742	-0.090807691903921	13.6381931935742	0.090807691903921	0.225450480858971	540.663	512.439	540.138878616	194	0	0.237247870319638	-0.49676819999676	0.49676819999676	0.237247870319638	0.837837837837838	1.48648648648649	2.08108108108108	32.1945888594037	10.141881428317	2.22209958399746	-2.24716053588935	2.41508016175301	-2.31613270679156	8.01307850823057	-0.115841071058236	1.62699766195704	1348.33664380336	26.3632320728199	21.2707794997906	22.903772661646	17.9857581033856	11.2988972473426	13.1009923879238	7.81360037870966	10.0667162370954	5.65705995804432	7.80294923429036	3.73396378405256	5.70691818688288	-3.63	261094041.902322	26.4335202353473	12.0712600322508	6.02916516424108	223.618996173038	28.5842244998507	11.4990236665678	15.8386793472414	11.6566915626354	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	23.8946190863143	35.895286834005	12.1327341369232	63.7506046278159	28.4788519530721	44.9098574654463	0	4.98397852094721	0	10.8844120865861	46.2017510439849	60.1607551078515	0	28.7475591664195	28.5842244998507	5.68738627468356	28.7475591664195	23.0986708273258	52.1929995634332	11.3392935899844	0	5.563451491697	58.936959296828	0	10.2166206340854	0	79.35	0	4.79453718407182	0	11.6600333360983	29.4806781804478	31.6187514730237	23.0986708273258	52.5816315741614	42.4645694792313	4.98397852094721	23.6843147690002	28.9211779117902	2.93526614945783	19.9996458828233	0	2.44944743347112	3.03188009759165	16.9124194172004	0	0.346298061656557	7.90386504600892	0.259259259259259	37	0	8	0	0	0	3	1	4	9	0	10	11	0	0	0	4	5.66480000000001	147.178	4.6944336864847
CHEMBL4282669	COc1ccc(CN(C(=O)CSc2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)cc1	13.5392371346687	-0.096715613714621	13.5392371346687	0.096715613714621	0.313830480948974	493.585	466.369	493.167141964	182	0	0.237275188956662	-0.49676819999676	0.49676819999676	0.237275188956662	0.914285714285714	1.6	2.2	32.1665557830571	10.1418804158323	2.22053055165053	-2.24718575832403	2.41235435296329	-2.31666756612735	7.99370770304379	-0.11584436684777	1.63762992183493	1248.09370165617	24.7858818036303	20.0316331880525	20.8481297689802	17.0539064508075	10.86759291866	11.8531914783134	7.5592772556857	8.52332585594231	5.46197000595341	6.32004432602664	3.66582472585355	4.42687861644962	-3.85	107505399.368204	24.2801445478886	11.0502435923564	5.4598965965827	207.709305979737	28.8313400669979	5.74951183328391	16.6554601483885	11.6566915626354	0	0	4.79453718407182	4.98397852094721	0	0	36.0273532232376	29.8289197655434	12.1327341369232	57.4575878876856	23.741988999272	34.3898523886587	0	9.96795704189442	0	11.7011928877333	39.0919535027074	66.2271221763131	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	50.0671805431028	11.3392935899844	0	5.563451491697	65.8201071664368	0	11.0334014352325	0	85.91	0	4.79453718407182	0	11.6600333360983	34.6371146622686	22.3463647602134	11.7618849493911	45.4718340328838	48.5309365476929	9.96795704189442	18.9474518152002	21.7372402417156	1.35639393726831	23.0533743061872	0.688740279348144	3.37175281046448	2.24851375433252	18.9281579546159	0	0.34936043398841	6.26646628207938	0.230769230769231	35	1	8	0	0	0	3	1	4	7	1	9	10	0	0	0	4	4.9228	137.0997	4.84314809892999
CHEMBL4278800	COc1ccc(CN(C(=O)CSc2nc3ccccc3o2)c2cc(OC)c(OC)c(OC)c2)cc1	13.5114593568909	-0.136715613714621	13.5114593568909	0.124639628999748	0.278742673716728	494.569	468.361	494.151157552	182	0	0.256737731355455	-0.49676819999676	0.49676819999676	0.256737731355455	0.914285714285714	1.6	2.2	32.1665676124238	10.1418809220742	2.22361606251436	-2.24649654558014	2.41284215978794	-2.31632675349333	7.99296998338093	-0.115852464265493	1.63762992183493	1246.94845462845	24.7858818036303	19.9398814785163	20.756378059444	17.0539064508075	10.7758412091238	11.7614397687773	7.44766991857789	8.37426104026923	5.35534060644506	6.168199750136	3.5742599507049	4.2886499918936	-3.85	107505399.368204	24.2801445478886	11.0502435923564	5.4598965965827	207.2944748228	28.264512483104	11.2662125509002	17.0820438082101	11.6566915626354	5.22275590584669	0	4.79453718407182	4.98397852094721	0	0	36.0273532232376	29.8289197655434	12.1327341369232	46.4241864524531	28.1591399363254	34.4561718126847	0	4.98397852094721	0	11.7675123117593	39.0919535027074	66.2271221763131	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	45.0832020221556	11.3392935899844	0	5.563451491697	70.3035775275161	0	11.0997208592585	0	83.26	0	4.79453718407182	0	11.6600333360983	40.2864542279368	16.8296640425972	18.8716824906686	38.3620364916063	48.5309365476929	4.98397852094721	23.3646027522535	27.4637141858424	1.24528282615719	19.6324627306113	0.438740279348144	2.97460853608806	2.10305793349791	18.5761054854801	0	0.328952270723104	6.23707575225179	0.230769230769231	35	0	8	0	0	0	3	1	4	8	0	9	10	0	0	0	4	5.18770000000001	135.015	5.45222529461218
CHEMBL4293955	COc1ccc(CN(C(=O)CSc2nncs2)c2cc(OC)c(OC)c(OC)c2)cc1	13.2440352576216	-0.092323134500713	13.2440352576216	0.092323134500713	0.420606618728878	461.565	438.381	461.107912836	164	0	0.237249010128105	-0.49676819999676	0.49676819999676	0.237249010128105	1	1.67741935483871	2.19354838709677	32.1945706299598	10.1418816813092	2.21869648061284	-2.24688518608924	2.41221563746878	-2.31616493374007	8.01148724320058	-0.115839882035252	1.94056654976736	971.754733392084	22.2169677028779	17.6550442664474	19.2880374283028	15.0875799556187	9.21466114709496	11.0799125180033	6.20481019251137	8.26049627111118	4.42112517615382	6.26621619466856	2.88727858226147	4.25171852751803	-2.98	12918013.4017954	22.6995602842609	10.8719793058576	5.58751604551849	188.64694584675	23.8473615460507	11.2600511069013	15.8386793472414	11.6566915626354	0	0	4.79453718407182	0	0	10.1973636166021	35.2314049642491	17.6961856286202	12.1327341369232	46.4241864524531	23.741988999272	34.6932368313609	0	10.1973636166021	0	10.8844120865861	39.0919535027074	47.472193176084	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	23.0986708273258	50.2965871178105	11.3392935899844	0	5.563451491697	46.2483973650606	0	0	0	83.01	0	4.79453718407182	0	11.6600333360983	29.4806781804478	15.6526190056544	23.0986708273258	50.9823733065012	24.2654682738464	10.1973636166021	18.9474518152002	22.3114170415677	2.74605058823334	14.9249129976064	7.80672907653375	3.22056874904735	2.2822469559194	11.1042582163975	0	0.35926988851096	6.24454648618356	0.285714285714286	31	0	8	0	0	0	2	1	3	9	0	10	10	0	0	0	3	3.898	120.915	5.2572748686953
CHEMBL4289470	COc1ccc(CN(C(=O)CSc2nnnn2C)c2cc(OC)c(OC)c(OC)c2)cc1	13.3210382810532	-0.136026838204417	13.3210382810532	0.136026838204417	0.423431942745004	459.528	434.328	459.1576399	170	0	0.237277260774694	-0.49676819999676	0.49676819999676	0.237277260774694	1	1.65625	2.15625	32.1665561757621	10.1418802136133	2.22195806012591	-2.24726282015565	2.41173344722393	-2.31744078074857	7.99364687524906	-0.115843977907557	1.94656065808592	1031.98397089827	23.087211190881	18.5638728977938	19.3803694787215	15.4982635581416	9.58745624497028	10.5730548046238	6.58523865575337	7.52773729661311	4.66796732693975	5.66332786107626	3.00778547228881	3.7337961930979	-3.47	17880342.6209539	23.1985363899207	10.7124780715224	5.22456493787702	189.947211716101	23.8473615460507	5.74951183328391	11.4990236665678	16.8131280444561	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	23.8946190863143	28.12295581993	19.1804061196004	46.4241864524531	23.741988999272	23.3564509534262	0	20.207254934756	7.04767198267719	11.7011928877333	39.0919535027074	41.9616539024667	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	60.3064784359644	18.3869655726616	0	5.563451491697	41.5546388925904	0	0	0	100.83	0	4.79453718407182	0	11.6600333360983	34.6371146622686	11.3129633249809	37.7730805083689	31.1901133917284	24.2654682738464	15.5254519996108	18.9474518152002	23.1007335173013	1.25745875208312	14.9768782281431	11.8794197374557	1.53725471361384	2.11402207240411	11.0303810397488	0	0.332431027966742	7.93808757794994	0.333333333333333	32	0	10	0	0	0	2	1	3	10	0	11	10	0	0	0	3	2.57	119.804	4.97715938912347
CHEMBL4548843	COc1ccc(CN(C(=O)Cn2cc(CNS(=O)(=O)c3ccc(C)cc3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.721392491844	-3.74232430180245	13.721392491844	0.090436165540367	0.247012527445855	595.678	562.414	595.210069396	222	0	0.248592332800566	-0.49676819999676	0.49676819999676	0.248592332800566	0.904761904761905	1.54761904761905	2.11904761904762	32.2332726830576	10.1387935571131	2.22725881503136	-2.24820141075686	2.41097496682262	-2.33369494687475	7.89082552225729	-0.119069853367727	1.5574616450012	1596.07860844468	30.277445635193	24.0270140103563	24.843510591284	20.1648967832434	12.8569939722821	14.3401572198765	9.25655979525221	11.0235130260246	6.41990558406722	7.83705094588872	4.15051315755954	5.14947054304092	-4.62	2177050970.8266	30.3411513798704	13.3613447729557	7.16820249437067	244.368674537868	23.8473615460507	12.2942682391965	11.4990236665678	21.679982716043	0	0	4.79453718407182	17.8216947839262	0	5.09868180830104	35.0423048611983	36.7526569652341	12.1327341369232	64.0023442935981	32.159785983601	21.6178571574426	0	19.7159647035532	0	31.4534898929461	33.3390998959606	83.6813452344716	0	22.9980473331356	28.5694564105028	5.68738627468356	22.9980473331356	0	57.7580367178917	34.4520975552171	6.92373719969062	16.8208309782425	71.7559977317469	0	0	0	134.11	10.0232911534076	13.2123341684008	0	30.436932422607	34.3793616026676	11.126902983394	44.3407732675141	36.2751755459745	31.1892054735371	15.034161768408	18.9474518152002	50.8624730047169	0	15.4329550004278	8.07778446366886	2.66787754872224	1.56528445689821	17.2592173359696	1.52411796102994	1.84715543844329	2.34646812345663	0.275862068965517	42	1	12	0	0	0	3	1	4	10	1	13	13	0	0	0	4	3.33282	155.5085	4.9051796196452
CHEMBL4582451	COc1ccc(CN(C(=O)Cn2cc(COc3cc(=O)oc4ccccc34)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.7901631533937	-0.521578407771874	13.7901631533937	0.031823613371198	0.19601426129445	586.601	556.361	586.20636392	222	0	0.339454805331885	-0.49676819999676	0.49676819999676	0.339454805331885	0.883720930232558	1.6046511627907	2.27906976744186	16.5309648003934	10.1387943857859	2.22496869391287	-2.2481903519058	2.41143038286815	-2.33353945730034	5.9361221034483	-0.119069375564354	1.3792825678158	1756.19673449352	30.3463597359453	24.1043642795459	24.1043642795459	20.9140797961136	13.2003640067475	13.2003640067475	9.33347677122694	9.33347677122694	6.63288199745792	6.63288199745792	4.51888089381093	4.51888089381093	-5.52	5856991813.6348	28.988900665725	12.9801625836831	6.53261860297313	246.454643032744	33.0013754369041	35.927610173484	11.4990236665678	11.6566915626354	0	5.62558631907799	4.79453718407182	9.47634011921701	0	5.09868180830104	29.4788533695013	29.8289197655434	12.1327341369232	58.3207677002458	32.8960028901254	22.5638103601421	0	14.9938698391011	0	19.6963947763381	33.3390998959606	94.6043843143861	0	28.7475591664195	34.2098108189287	5.68738627468356	28.7475591664195	0	49.3402397335627	24.4909319604099	0	11.2573794865455	82.138569445816	0	10.969244356107	0	127.38	5.62558631907799	9.58907436814364	0	25.6035745056896	51.0981177920586	5.563451491697	32.0775626274394	48.5383861860491	30.331835342308	10.3120669039559	28.1014657060536	34.2914328854788	0	27.3383452545422	8.92325731568268	1.77613517503727	2.03275999245258	19.2177597680545	1.61732345464714	0.16422867415989	6.13875747994492	0.225806451612903	43	0	12	0	0	0	3	2	5	11	0	12	12	0	0	0	5	4.2313	157.12	5.28903688100472
CHEMBL4571693	COc1ccc(CN(C(=O)Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.7674136671527	-0.439979073474711	13.7674136671527	0.096283477642154	0.19601426129445	586.601	556.361	586.20636392	222	0	0.335692521390603	-0.49676819999676	0.49676819999676	0.335692521390603	0.86046511627907	1.55813953488372	2.23255813953488	16.5308991710066	10.1387962676214	2.2241389920097	-2.24818769903501	2.41127657932607	-2.33353775566426	5.93591291943142	-0.119069404746139	1.35213568770425	1756.19673449352	30.3463597359453	24.1043642795459	24.1043642795459	20.897243043708	13.1943809426038	13.1943809426038	9.36169474871825	9.36169474871825	6.62658470603874	6.62658470603874	4.45398639416772	4.45398639416772	-5.52	5778157310.63864	28.988900665725	12.9801625836831	6.69596860190744	246.454643032744	33.0013754369041	35.927610173484	11.4990236665678	11.6566915626354	0	5.62558631907799	4.79453718407182	9.47634011921701	0	5.09868180830104	17.3461192325781	35.895286834005	29.6516924883112	46.8681764173194	32.8960028901254	22.5638103601421	0	14.9938698391011	0	19.6963947763381	33.3390998959606	94.6043843143861	0	28.7475591664195	34.2098108189287	5.68738627468356	28.7475591664195	0	49.3402397335627	24.4909319604099	0	11.2573794865455	82.138569445816	0	10.969244356107	0	127.38	5.62558631907799	9.58907436814364	0	25.6035745056896	45.7118935775938	10.9496757061618	32.0775626274394	54.6047532545108	24.2654682738464	10.3120669039559	28.1014657060536	34.2571557752699	0	26.9136938963179	9.05100787092106	1.91061627373084	2.19696283853127	19.1285454510653	1.63871003397023	0.254336033744368	6.14897182644915	0.225806451612903	43	0	12	0	0	0	3	2	5	11	0	12	12	0	0	0	5	4.2313	157.12	6.06550154875643
CHEMBL4550618	COc1ccc(CN(C(=O)Cn2cc(COc3ccccc3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.6513842875432	-0.212482633357903	13.6513842875432	0.03655572877299	0.276309050525607	518.57	488.33	518.21653468	198	0	0.248592347425872	-0.49676819999676	0.49676819999676	0.248592347425872	0.842105263157895	1.52631578947368	2.13157894736842	16.5306671981785	10.1387983990294	2.22314789736309	-2.24818649282461	2.41084874786385	-2.33353755892162	5.93555915501528	-0.119068248711317	1.58019296713865	1316.22338563778	26.9072021471899	21.7878676986182	21.7878676986182	18.5370696984019	11.8439746351954	11.8439746351954	8.22068387955971	8.22068387955971	5.77523738083196	5.77523738083196	3.83993815878048	3.83993815878048	-4.73	472535330.533312	26.336352142955	12.4863917788046	6.33154747726917	220.806639576956	28.5842244998507	30.3445900318418	11.4990236665678	11.6566915626354	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	35.5452204379629	29.8289197655434	12.1327341369232	46.8681764173194	28.4788519530721	11.5945660040351	0	14.9938698391011	0	19.6963947763381	33.3390998959606	84.1842608112363	0	28.7475591664195	28.5842244998507	5.68738627468356	28.7475591664195	0	49.3402397335627	24.4909319604099	0	11.2573794865455	72.9268813246908	0	0	0	97.17	0	4.79453718407182	0	19.058818099777	35.1746061752963	17.0624751582648	26.0111955589778	30.3392849806643	54.5973036161545	10.3120669039559	23.6843147690002	28.9700541830431	0	15.2844316283931	8.26603323887019	2.09041976623988	2.5647122958944	20.4295140542027	1.69602125321101	0.491997333088291	6.20681624705731	0.25	38	0	10	0	0	0	3	1	4	9	0	10	12	0	0	0	4	4.1249	141.078	4.34428545038129
CHEMBL4547773	COc1ccc(CN(C(=O)Cn2cc(CSC3=NCCS3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.6426348614642	-0.176002272822708	13.6426348614642	0.014065413202318	0.356617133030713	543.671	514.439	543.161011028	196	0	0.248592329231627	-0.49676819999676	0.49676819999676	0.248592329231627	1.05405405405405	1.78378378378378	2.37837837837838	32.216874093628	10.1388122241575	2.22449085051249	-2.24818986329078	2.4112382418919	-2.33350308534296	8.38338134416368	-0.119066791930219	1.58003853548603	1223.51945127893	26.2000953660034	21.170791801007	22.8037849628624	18.0370696984019	11.465924876266	13.437121995573	7.90372126243069	10.2098099950158	5.54656813334877	7.83257696432979	3.70446035507515	5.5905423369359	-3.38	314890393.802434	26.6765057578371	12.7280949446929	6.68873510048542	223.866537867636	23.8473615460507	16.6700172096087	11.4990236665678	11.6566915626354	0	0	9.78694191670749	4.68180293514519	0	5.09868180830104	40.8698891313603	17.6961856286202	29.8352849220299	52.9100172464673	23.741988999272	39.4940848732296	0	14.9938698391011	4.99240473263567	18.8423664185719	45.63670990862	53.8524254689282	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	23.5237698987822	66.0135987166344	23.6369036026438	0	11.2573794865455	47.5874507150184	0	0	0	100.3	0	4.79453718407182	0	12.4519361352641	35.2335317871946	33.680250302901	0	79.8742504384243	24.2654682738464	15.3044716365916	18.9474518152002	24.3875116363231	3.3929643234151	19.7451701628911	8.40477410558725	2.31795549700086	3.60590680107528	11.0819398705515	1.79744793499483	1.18973240784362	6.24326392698406	0.36	37	0	10	0	1	1	2	1	3	11	0	12	11	0	0	0	4	3.8819	146.359	4.79696711298529
CHEMBL4593582	COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccccc4o3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.7518294159385	-0.210051009346192	13.7518294159385	0.034355942611714	0.188764167362089	575.647	546.415	575.183854648	212	0	0.256619989040467	-0.49676819999676	0.49676819999676	0.256619989040467	0.951219512195122	1.68292682926829	2.34146341463415	32.1665678553186	10.1388122042191	2.22467982867656	-2.24818295602463	2.41157335298681	-2.3335003008756	7.97851152560866	-0.119067846290178	1.35685570770613	1576.54359814576	28.7690094667557	23.0659793153924	23.8824758963201	20.0033961935906	12.6161031878259	13.6017017474794	8.8551290345841	9.78172015627544	6.26310318168453	7.12477786184439	4.21442969968828	4.92966131992607	-4.71	2666337605.92656	27.8417000382127	12.6423841930036	6.38067556078492	240.511846149572	28.264512483104	17.8109689568127	17.0820438082101	11.6566915626354	5.22275590584669	0	4.79453718407182	9.66578145609239	0	5.09868180830104	41.2407383188924	29.8289197655434	24.0824313152831	46.3652608405547	28.1591399363254	34.4561718126847	0	19.9778483600483	0	24.0651223244186	33.3390998959606	78.1178937427747	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	54.3242182545099	23.6369036026438	0	11.2573794865455	76.5004210991292	0	11.0997208592585	0	113.97	0	4.79453718407182	0	18.9966925411767	39.6054592819772	22.4126841842394	37.7730805083689	30.3392849806643	48.5309365476929	15.2960454249031	23.3646027522535	29.0908708555782	1.41219640639512	19.8656839705028	8.95928348835849	3.70335666115271	2.32163409088804	18.603975783537	1.7443489176101	0.25393118561759	6.21138530702663	0.241379310344828	41	0	11	0	0	0	3	2	5	11	0	12	12	0	0	0	5	4.9794	153.874	5.29670862188134
CHEMBL4594078	COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.7684960826052	-0.189474877658949	13.7684960826052	0.008314275945048	0.17542238152046	591.715	562.483	591.161011028	212	0	0.248592329231639	-0.49676819999676	0.49676819999676	0.248592329231639	0.951219512195122	1.68292682926829	2.34146341463415	32.1945892072759	10.1388122066628	2.22426587750693	-2.24818580391222	2.41210952994593	-2.3335000331715	7.99924760819394	-0.11906740680408	1.35685570770613	1578.44373267565	28.7690094667557	23.0659793153924	24.6989724772478	20.0033961935906	12.6161031878259	14.4181983284071	8.8551290345841	11.1082448929699	6.26310318168453	8.47603962768967	4.21442969968828	6.15975501416819	-4.29	2666337605.92656	28.2463203409682	12.918049040667	6.55009396790687	245.357880155907	23.8473615460507	12.2942682391965	15.8386793472414	11.6566915626354	0	0	4.79453718407182	9.66578145609239	0	16.4354676862358	41.2407383188924	29.8289197655434	24.0824313152831	56.5818814746401	23.741988999272	44.9098574654463	0	19.9778483600483	0	23.1820220992455	33.3390998959606	78.1178937427747	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	23.0986708273258	54.3242182545099	23.6369036026438	0	11.2573794865455	71.2001699369027	0	10.2166206340854	0	100.83	0	4.79453718407182	0	12.4519361352641	35.2335317871946	31.5631676345883	7.10979754127753	72.3393538256904	42.4645694792313	21.3624124933647	18.9474518152002	25.4992145827222	3.24333469378548	20.0842024890213	8.49339576721486	3.25093139583	2.48201156388761	19.1240397854692	1.7906452139064	0.293746956967452	6.23847755119555	0.241379310344828	41	0	10	0	0	0	3	2	5	11	0	12	12	0	0	0	5	5.44790000000001	159.485	4.54591772926891
CHEMBL4560798	COc1ccc(CN(C(=O)Cn2cc(CSc3nncs3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.6261059358444	-0.196002272822708	13.6261059358444	0.010625944822373	0.245617759695086	542.643	516.435	542.140609932	194	0	0.24859232923164	-0.49676819999676	0.49676819999676	0.24859232923164	1	1.72972972972973	2.32432432432432	32.1945712742599	10.1388122264736	2.22333276338205	-2.2481844639279	2.41112507677823	-2.33350002447186	7.99758939251563	-0.119066881742039	1.59092190878907	1288.67813760857	26.2000953660034	20.7811421033234	22.4141352651789	18.0370696984019	11.054923125797	12.9201744967054	7.61226930851758	9.66795538711739	5.32888775139329	7.22279430637695	3.52744833124485	4.8927298555505	-3.84	314890393.802434	26.2294846894823	12.4106887052342	6.48570721745445	221.864317173523	23.8473615460507	17.8048075128139	15.8386793472414	11.6566915626354	0	0	4.79453718407182	4.68180293514519	0	15.2960454249031	40.4447900599039	17.6961856286202	24.0824313152831	46.3652608405547	23.741988999272	34.6932368313609	0	25.1912334557032	0	23.1820220992455	33.3390998959606	59.3629647425456	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	23.0986708273258	59.5376033501648	23.6369036026438	0	11.2573794865455	52.4452409366737	0	0	0	113.72	0	4.79453718407182	0	12.4519361352641	35.2335317871946	21.3465470005029	49.1098663863036	35.8498242542817	24.2654682738464	20.509430520558	18.9474518152002	24.1015287210982	2.97629765674844	15.2685971472177	16.1759544139798	3.91565727630474	2.4464884655497	11.0200852904552	1.75663160846422	0.290880414595692	6.21454567225297	0.291666666666667	37	0	11	0	0	0	2	2	4	12	0	13	12	0	0	0	4	3.6897	139.774	4.78225292673721
CHEMBL4545326	COc1ccc(CN(C(=O)Cn2cc(CSc3nnnn3C)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.6574971204174	-0.211393219324766	13.6574971204174	0.031748630007559	0.245371149264244	540.606	512.382	540.190336996	200	0	0.248592329231674	-0.49676819999676	0.49676819999676	0.248592329231674	0.947368421052632	1.65789473684211	2.23684210526316	32.166556418416	10.1388122069284	2.22398130741503	-2.2481859065412	2.41098624795624	-2.33350153272938	7.97920101527517	-0.119067238206577	1.58475836900432	1349.40034965515	27.0703388540064	21.6899707346699	22.5064673155976	18.4477533009248	11.4277182236724	12.4133167833258	7.99269777175958	8.93519641261931	5.57572990217922	6.61990597278464	3.64795522127219	4.37480752113038	-4.33	446281939.221122	26.7251139375063	12.2734974900075	6.13739385652664	223.164583042874	23.8473615460507	12.2942682391965	11.4990236665678	16.8131280444561	0	0	4.79453718407182	9.36360587029037	0	10.1973636166021	29.1080041819692	28.12295581993	31.1301032979603	46.3652608405547	23.741988999272	23.3564509534262	0	35.201124773857	7.04767198267719	23.9988029003926	33.3390998959606	53.8524254689282	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	11.7618849493911	69.5474946683187	30.684575585321	0	11.2573794865455	47.7514824642034	0	0	0	131.54	0	4.79453718407182	0	18.9966925411767	39.5391398579512	11.3129633249809	37.7730805083689	42.0687598984867	24.2654682738464	25.8375189035667	18.9474518152002	24.8179765196554	1.42437233232105	15.2900572023141	20.3627414060665	2.17328940584002	2.33237768348028	10.9831701187323	1.73159381556928	0.257963652275521	7.95979119707883	0.333333333333333	38	0	13	0	0	0	2	2	4	13	0	14	12	0	0	0	4	2.3617	138.663	4.96377045591371
CHEMBL4567578	COc1ccc(CN(C(=O)Cn2cc(Cn3ccc4ccccc43)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	13.7898835159383	-0.187078721793277	13.7898835159383	0.007697310405643	0.242263963401187	541.608	510.36	541.232519092	206	0	0.248592336260496	-0.49676819999676	0.49676819999676	0.248592336260496	0.875	1.6	2.275	16.5303423833199	10.1387791403759	2.22395756832551	-2.24821017513368	2.41107825498005	-2.33354290138045	5.93599843401825	-0.119067533200497	1.41694689909775	1583.60986767424	28.0619026855692	22.9041832728439	22.9041832728439	19.5202329459963	12.6878839434774	12.6878839434774	9.12141120237241	9.12141120237241	6.65787832634301	6.65787832634301	4.62526120016872	4.62526120016872	-4.99	1670022217.97746	26.6105269092427	11.8131722151791	5.55797151703423	231.793890786794	28.414461193842	17.9881962340449	11.4990236665678	11.6566915626354	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	35.5452204379629	35.2151439800082	23.8462784261526	53.4129328232319	23.741988999272	22.4974909361161	0	19.5609694868925	0	19.6342692177377	33.3390998959606	90.3811043828494	0	22.9980473331356	23.8473615460507	5.68738627468356	22.9980473331356	0	53.9073393813541	24.4288064018095	0	11.2573794865455	79.1237248963039	0	10.9029249320811	0	92.87	0	4.79453718407182	0	12.4519361352641	36.0254345863604	27.9098162519104	0	56.3504805396421	42.5950459823827	33.0782677571321	18.9474518152002	25.5120075655371	0	15.4497016901215	9.70883783029593	3.37589960522238	1.89794242356954	21.3132276504263	3.8227193611381	0.842024637283615	6.24430590307219	0.233333333333333	40	0	10	0	0	0	3	2	5	9	0	10	11	0	0	0	5	4.5489	151.344	5.62160209905186
CHEMBL3984815	COc1ccc(CN2c3ccccc3CCc3ccccc32)cc1F	14.1331638951877	-0.322784968925842	14.1331638951877	0.278163580246914	0.647147098975244	333.406	313.246	333.15289248	126	0	0.164885692483208	-0.493687359081588	0.493687359081588	0.164885692483208	0.88	1.48	2.04	19.1422575871743	10.0495058276189	2.20203258446766	-2.26896417221433	2.36817572803257	-2.17511310513466	5.70792342878171	0.385907235368794	1.78581226566215	858.533998533257	17.2254038713152	14.2055996636186	14.2055996636186	12.2583514930731	8.51819061558886	8.51819061558886	6.31246811500236	6.31246811500236	4.78539274664754	4.78539274664754	3.53137051060903	3.53137051060903	-2.81	854122.37667161	15.702285904616	6.59517658750626	2.97790368445683	147.038443138319	9.63677268465053	0	11.5667326743298	0	0	0	0	4.39041504767482	0	0	42.4645694792313	53.7974659947895	17.9195289552797	7.10979754127753	9.12727800147487	11.3747725493671	0	0	0	19.3863996517646	12.009707272128	89.2376130692146	0	5.74951183328391	9.63677268465053	15.7651875970419	5.74951183328391	0	7.10979754127753	19.3863996517646	5.8172208410459	16.690354475091	66.7300377530777	0	0	0	12.47	0	4.39041504767482	0	11.5667326743298	6.54475640591258	18.405094737549	29.6114730740386	12.1327341369232	6.06636706846161	53.4308462785434	4.73686295380005	19.1670083145236	0	2.29059145880574	0	5.9699312904174	-0.044621388678928	22.1491926596932	2.02908793493931	0.619981103552532	1.48549529341376	0.181818181818182	25	0	2	0	1	1	3	0	3	2	0	3	3	0	0	0	4	5.2712	99.087	6.31069114087638
CHEMBL3928732	COc1ccc(CN2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1	13.6325007348618	-4.45094659391534	13.6325007348618	0.118476473922902	0.507791597209418	387.426	371.298	387.090469792	138	0	0.416377376232032	-0.496751775439135	0.496751775439135	0.416377376232032	0.888888888888889	1.48148148148148	2.03703703703704	32.1665813073172	10.0467236617506	2.34721984924128	-2.33088028186615	2.48611108078734	-2.22120096374372	7.99376256498592	-0.137836879198133	1.82001840502811	941.655894903273	19.0182970901287	14.4555633377278	15.2720599186555	12.9696763584783	8.34729659787541	9.16379317880313	6.14449309280487	7.2282700492917	4.48291164639495	5.61318002522888	3.20614047940529	4.30188915580098	-2.6	1569909.17048105	17.7959188022804	6.85032556185676	3.36887732005432	159.12768185514	9.63677268465053	5.74951183328391	0	0	0	6.17629851744348	0	0	13.1712451430245	0	42.0937202916992	41.9616539024667	16.3357233569481	24.0480215823416	17.9081080968245	23.1366574987582	0	0	0	22.5120218743916	12.009707272128	77.8569407364717	0	5.74951183328391	9.63677268465053	24.5460176923916	5.74951183328391	11.7618849493911	7.10979754127753	12.7210549233561	0	11.126902983394	76.5210047041133	0	0	0	12.47	11.7397500091405	13.1712451430245	0	17.8577197308935	0	27.2321065688643	13.1761646097391	17.8282520178527	53.4308462785434	0	4.73686295380005	45.8880595868845	1.62873768726831	3.99502729486856	0	1.3519722117242	0.195439814814815	19.6586388888021	-4.45094659391534	0.118476473922902	1.36459463562999	0.142857142857143	27	0	2	0	1	1	3	0	3	3	0	6	3	0	0	0	4	6.5169	100.846	6.26280735729526
CHEMBL3964775	COc1ccc(CN2c3ccccc3Sc3ccccc32)cc1F	14.04880175527	-0.330597468925842	14.04880175527	0.271990740740741	0.613759585471858	337.419	321.291	337.093663352	120	0	0.164885692512648	-0.493687359081588	0.493687359081588	0.164885692512648	0.916666666666667	1.54166666666667	2.125	32.1665810307148	10.1255809208607	2.22603405214638	-2.32448072602465	2.47909576516774	-2.19743055765526	7.99376016385847	0.3859040570895	1.75981305215386	850.812255605048	16.5182970901287	13.1996343917093	14.0161309726371	11.7583514930731	7.71933212486618	8.5358287057939	5.59255491218864	6.67633186867546	4.08891151283382	5.21917989166775	2.94230541460549	4.03805409100119	-2.46	495199.657065593	15.0902856471048	6.20890065613611	2.62950223224318	144.431668934891	9.63677268465053	0	11.5667326743298	0	0	0	0	4.39041504767482	0	0	42.0937202916992	41.9616539024667	16.3357233569481	18.4845700906447	9.12727800147487	23.1366574987582	0	0	0	16.3357233569481	12.009707272128	78.1107100858206	0	5.74951183328391	9.63677268465053	15.7651875970419	5.74951183328391	11.7618849493911	7.10979754127753	6.54475640591258	5.8172208410459	5.563451491697	76.5210047041133	0	0	0	12.47	0	4.39041504767482	0	11.5667326743298	6.54475640591258	16.9382240410641	16.9007644923131	23.8946190863143	30.331835342308	29.1653780046969	4.73686295380005	19.0593128412726	1.77029209066547	4.6647740824725	0	3.20801718526917	-0.058606728185101	21.770954517214	0	0.606647770219199	1.47860824107217	0.1	24	0	2	0	1	1	3	0	3	3	0	4	3	0	0	0	4	5.6372	95.802	6.31425826139774
CHEMBL3934518	COc1ccc(CN2c3ccccc3Sc3ccccc32)cc1O	10.0637123120853	0.169402531074158	10.0637123120853	0.169402531074158	0.712591342671239	335.428	318.292	335.097999784	120	0	0.159996840699848	-0.504247238236289	0.504247238236289	0.159996840699848	0.916666666666667	1.54166666666667	2.125	32.1665810114132	10.1224831018836	2.2256198305524	-2.32464652741444	2.48047455385293	-2.19588551469887	7.99376042437432	0.372824734217762	1.75981305215386	848.812255605048	16.5182970901287	13.2688835142001	14.0853800951278	11.7583514930731	7.75395668611154	8.57045326703927	5.6298576925669	6.71363464905373	4.11596972155765	5.24623810039157	2.9679823529571	4.06373102935279	-2.59	495199.657065593	14.9681152310463	6.13256587435313	2.58880725796928	145.060367284161	14.7433000794912	0	11.4990236665678	0	0	0	0	0	0	0	42.0937202916992	41.9616539024667	16.3357233569481	18.4845700906447	9.84339034864076	23.1366574987582	0	0	0	16.3357233569481	12.009707272128	72.2934892447747	0	11.4990236665678	9.63677268465053	11.3747725493671	11.4990236665678	11.7618849493911	12.2163249361182	6.54475640591258	0	5.563451491697	76.5210047041133	0	0	0	32.7	0	5.10652739484071	0	5.74951183328391	12.2942682391965	5.563451491697	21.1657395004027	31.0044166275919	6.06636706846161	53.4308462785434	4.73686295380005	5.13551108600261	1.79498344869016	4.78282963802805	10.0637123120853	3.41464983833039	0.663615494037122	22.399442171535	0	0.686647770219199	1.55860824107217	0.1	24	1	3	0	1	1	3	0	3	4	1	4	3	0	0	0	4	5.2037	97.5088	6.29843201494407
CHEMBL2385338	COc1ccc(CNC(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1	13.2654822093446	-0.23635964313709	13.2654822093446	0.23635964313709	0.313298561108837	483.42	463.26	482.06225424	162	0	0.254689969229462	-0.496768200019579	0.496768200019579	0.254689969229462	0.90625	1.46875	2.03125	35.4967856151982	9.97311459156366	2.24112856226542	-2.10559243294172	2.44791448380605	-2.2333511040881	7.19986284818517	0.095256472822191	1.71832304144049	1234.93449606227	22.6645614600706	17.1933340980617	19.5216885710264	15.4567287958307	9.81259287531993	11.3850184022661	7.08997526953716	9.01504567180437	5.01397338676644	6.58591391635044	3.38480684104146	4.72942737651665	-2.99	21795175.9581119	22.21276378018	9.65290007922359	4.7520590199296	200.109228015225	15.7873190349686	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	59.6000821912347	53.0885568858607	27.0306217187935	17.6743310096624	9.53140013787187	45.4469273644391	0	5.31678860400633	0	6.54475640591258	12.8434650184397	93.968574432416	0	27.3170135020762	15.7873190349686	5.00108197668787	5.74951183328391	34.5386656583998	13.016977270629	6.54475640591258	0	15.9214401674658	72.7964048215393	10.0452666274827	21.5675016687923	0	64.35	0	4.79453718407182	0	5.90717972935151	27.1545565017801	32.8804649937732	11.3367858779347	19.2425316782008	60.6636706846161	5.31678860400633	33.6724102114273	5.18491757404282	13.5441620944131	14.1646364597092	4.70301591844687	10.3601046155391	0.527331570435908	22.4174774753462	0	0.369494412447154	1.61774876850856	0.08	32	3	4	0	0	0	3	1	4	4	2	7	6	0	0	0	4	6.9097	133.7876	4.52958950902407
CHEMBL2442835	COc1ccc(CNc2ccc(OS(=O)(=O)c3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1	13.5807336064208	-4.25238940371892	13.5807336064208	0.052275593624349	0.300274095221069	513.571	490.387	513.124608456	186	0	0.338734308935267	-0.496768200019796	0.496768200019796	0.338734308935267	0.756756756756757	1.37837837837838	2	32.2399789463488	9.82424306101112	2.35430896749607	-2.22876854238758	2.38481494855495	-2.24143502326931	7.86728420990523	0.097791301285074	1.56923135724254	1624.50974803518	26.1561252916334	20.1477485830884	20.9642451640161	17.780025428032	11.5167440796145	12.9249923700784	8.61722940532084	10.1635488832424	6.18871463103845	7.43720490222354	4.22195967886487	5.16287770041494	-4.43	231563512.470433	24.2726392721986	9.55398743481635	4.58764335203795	214.355964256697	14.2367369904561	10.6449953088017	17.3160017260138	0	0	10.1181268590336	9.58907436814364	0	8.41779698432894	0	54.0943880393899	48.8853911021573	23.3590456639901	18.2367005246715	26.9268197389223	27.372003026447	0	0	0	18.363977081121	12.4265861452839	118.309847908645	0	11.4990236665678	14.2367369904561	5.68738627468356	11.4990236665678	0	27.0940844183364	16.6628832649461	6.92373719969062	42.9697833183256	89.8246224339804	0	0	0	98.77	15.9013718053985	18.0068713524726	0	38.6820462219546	12.2321426805961	16.8764148166779	18.1991012053848	49.5743670205088	31.1892054735371	5.31678860400633	8.91994838644976	36.7235599253171	0	27.0981119429366	3.21743686022771	2.66243179616577	-0.34607192836309	23.0247938315971	0	2.20282143817716	-2.66641719939171	0.103448275862069	37	1	7	1	0	1	4	0	4	7	1	8	7	0	0	0	5	5.15882000000001	139.0625	5.09691001300806
CHEMBL4069347	COc1ccc(CNc2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc3c2OC)cc1	14.2760579757196	-4.43344861499012	14.2760579757196	0.028869541694061	0.202783512772595	592.624	566.416	592.159197372	216	0	0.264493881690356	-0.496768200019795	0.496768200019795	0.264493881690356	0.785714285714286	1.57142857142857	2.26190476190476	32.2332737397861	10.0345571074347	2.22304646325868	-2.15204414838426	2.36610067239177	-2.15470430168584	7.92350614756019	0.40000307415394	1.47808656708837	1868.98691713227	29.8547959043826	22.8125061604532	23.629002741381	20.2162083782597	12.579517046925	14.0626802945194	9.09975147018618	10.7505755964321	6.47026330914363	7.86902077911701	4.37311483929074	5.48166216451419	-4.97	2389504197.52763	28.5548052390168	11.8701934522415	5.8842885287077	240.715621442908	19.5273774654065	27.966823265577	5.74951183328391	5.87998833643537	10.0232911534076	0	9.7060733853993	22.1826056006258	0	0	18.1991012053848	53.5914724626253	29.7576427521491	38.7303231877455	31.4092159410787	32.3009886348558	0	9.96795704189442	0	11.4402398814304	31.368276092291	96.3216180700927	0	28.5059149863972	24.2494723298586	20.1556026447168	17.3790120030032	0	39.715146650056	16.5680475593202	11.6344416820918	5.563451491697	84.0192083718217	0	22.029827915475	0	111.67	26.5532163110171	17.1986270796786	0	11.5673746111189	46.0778494978167	23.4456974619041	19.3730081813522	26.4828057226298	36.3982024107697	20.0068405103528	14.2105888614001	72.0215806214388	0	8.07074043711764	4.06416213156477	3.5812968248413	-0.813529486438738	16.8547384744832	3.21103656219193	0.521611752747159	0.071696015387208	0.133333333333333	42	2	9	0	0	0	3	2	5	8	2	12	10	0	0	0	5	6.0137	155.5652	5.34486156518862
CHEMBL1689495	COc1ccc(COCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1	12.185383140404	-0.112563966817213	12.185383140404	0.041279210758378	0.314851681693797	328.328	312.2	328.117154992	124	0	0.462344690024182	-0.739362424606857	0.739362424606857	0.462344690024182	1.04166666666667	1.75	2.45833333333333	16.5078487713525	10.2064814534063	2.1856919851369	-2.09743763378422	2.11599993077173	-2.43946686018829	5.66838398335525	-0.671783178103369	1.62013684241951	839.350176522535	16.9409468209391	13.0076496642454	13.0076496642454	11.6858718480016	7.25512252297754	7.25512252297754	4.99728613957005	4.99728613957005	3.44465851376443	3.44465851376443	2.20564726925771	2.20564726925771	-3.13	365358.326122719	15.7538190957464	6.96590489052394	3.27879329389893	137.585825830891	19.8882319571547	5.74951183328391	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	24.2654682738464	23.7625526970818	10.9114779977217	13.7166795057905	19.0492444787664	16.981740716219	0	5.09868180830104	0	6.60688196451292	19.1574028927834	64.5088940889445	0	5.74951183328391	19.6291701289727	5.94833928098649	5.74951183328391	0	18.9392960970781	11.343744918313	10.4145060495546	5.563451491697	48.5309365476929	0	11.0334014352325	0	97.26	0	10.4145060495546	0	23.7125574637185	16.1824005356792	11.3129633249809	6.06636706846161	25.3088987466624	24.2654682738464	10.4154704123074	9.4737259076001	11.099882070487	0	0.412241309976699	30.394709579221	1.39843996243122	0.655616928800933	13.8795176034391	0	0.389302721088436	1.603623157889	0.1875	24	1	8	0	0	0	2	1	3	6	1	8	6	0	0	0	3	1.0964	85.9357	4.55831341382725
CHEMBL4073781	COc1ccc(COC[C@@H]2[C@@H]3CCc4c(OC)cccc4[C@@]3(C)CC[C@H]2O)cc1	10.8153296818421	-0.295277609245413	10.8153296818421	0.064973316576401	0.780363094712098	396.527	364.271	396.230059504	156	0	0.121841902333647	-0.496768194839981	0.496768194839981	0.121841902333647	1.03448275862069	1.82758620689655	2.55172413793103	16.4769356843796	9.5396604151246	2.49332768082266	-2.51627617620755	2.531853332531	-2.50240015710435	5.46604429441481	-0.061914898231857	1.48809139995273	831.217040999557	20.4325106525018	17.6881018459071	17.6881018459071	14.0630286007092	10.6164250156635	10.6164250156635	8.68210246863094	8.68210246863094	7.20053729861419	7.20053729861419	5.56640600506566	5.56640600506566	-2.04	4686230.18585413	20.2416376441397	8.36909471013851	3.75966264052608	173.355951946375	19.3171162562409	11.4990236665678	0	0	0	0	0	0	0	0	31.1892054735371	71.905638687738	5.91790604616139	33.5373253993292	19.3171162562409	0	0	0	11.8358120923228	50.7328625130527	20.826477047068	59.1549239543223	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	32.036970829657	23.1795570106358	11.8358120923228	42.8765565435596	42.4645694792313	0	0	0	47.92	0	5.10652739484071	0	17.4368629033065	19.1316699751872	42.7457616499688	11.126902983394	14.2195950825551	24.2654682738464	25.1228384050755	14.2105888614001	16.9527040734116	0	0	10.8153296818421	3.94069788336563	2.42795737749468	14.4010378916356	3.60054790965901	3.51911245368722	3.42594606223746	0.52	29	1	4	2	0	2	2	0	2	4	1	4	6	1	0	1	4	4.51160000000001	113.5378	5.47237009912866
CHEMBL2407408	COc1ccc(CO[C@H]2C=C[C@H]3C/C=C\C[C@H](c4ccc(F)cc4)OC(=O)C[C@@H]2O3)cc1	13.3060897338948	-0.468583565988418	13.3060897338948	0.075212193093236	0.482083553283523	438.495	411.279	438.184252184	168	0	0.308665753268692	-0.49676819483992	0.49676819483992	0.308665753268692	1	1.75	2.5	19.1421471122977	10.0360640786331	2.31303544360994	-2.31489762715461	2.27670287849919	-2.38395808424198	5.70277350280136	-0.157623513814708	1.44382625970187	951.187460443265	22.3382880464376	17.9852373571088	17.9852373571088	15.6016880859736	10.7875115837003	10.7875115837003	7.89856682141473	7.89856682141473	5.60152193900641	5.60152193900641	3.83104487692381	3.83104487692381	-2.96	20951466.9201128	22.2416814188257	10.5705300028626	5.83838047769488	186.988056976684	18.9474518152002	23.7746654498264	0	0	0	5.96930528795185	4.79453718407182	4.39041504767482	0	0	48.569548701182	41.8131928801664	6.42082162292601	32.3454339042131	28.1324040469468	5.96930528795185	0	0	0	50.2852123842842	7.10979754127753	89.7791407994683	0	5.74951183328391	4.73686295380005	4.39041504767482	5.74951183328391	0	31.3910019924743	25.6120080099849	5.8172208410459	36.4933342399203	72.8350169750284	0	0	0	53.99	12.2079327754966	9.18495223174664	0	30.4152805274204	19.4485252103649	16.8764148166779	12.1327341369232	19.2425316782008	48.569548701182	0	18.9474518152002	36.472911785745	0	12.7602511802125	0	1.76189032299738	0.094004089381331	13.7065353245356	7.8578258868767	0.385597684375642	1.62765039254248	0.346153846153846	32	0	5	0	2	2	2	0	2	5	0	6	5	0	0	0	4	5.06770000000001	117.596	5.65169513695184
CHEMBL2407410	COc1ccc(CO[C@H]2C=C[C@H]3C/C=C\C[C@H](c4ccc5ccccc5c4)OC(=O)C[C@@H]2O3)cc1	13.0309813704367	-0.403239023749486	13.0309813704367	0.081383942670018	0.334045713132762	470.565	440.325	470.20932406	180	0	0.308665755918346	-0.49676819483992	0.49676819483992	0.308665755918346	0.914285714285714	1.71428571428571	2.54285714285714	16.5614059767252	10.0093934502383	2.31360566936937	-2.31500127705254	2.29268184159657	-2.38395791301111	5.82821858300713	-0.157619897307905	1.29761945623888	1212.90377760801	24.0369586591869	19.8393236916684	19.8393236916684	17.174167731045	12.092546283052	12.092546283052	8.95360361379219	8.95360361379219	6.50503872096142	6.50503872096142	4.56168466414213	4.56168466414213	-3.41	129988156.752945	23.3374071922581	10.8913368626569	5.81209261212119	205.504186105493	18.9474518152002	17.9574446087805	0	0	0	5.96930528795185	4.79453718407182	0	0	0	72.8350169750284	46.5192742406344	6.42082162292601	32.3454339042131	23.741988999272	16.7417537168814	0	0	0	50.2852123842842	7.10979754127753	102.161021163807	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	31.3910019924743	25.6120080099849	0	36.4933342399203	91.0341181804133	0	10.7724484289296	0	53.99	6.1039663877483	4.79453718407182	0	30.7020260741228	13.0277035874389	28.6834606540687	5.3862242144648	7.10979754127753	54.616609692899	36.4175084875142	18.9474518152002	23.600320908499	0	13.0309813704367	2.30059126900864	2.0232739454799	0.521490514866813	22.2016908133754	8.59468657659182	0.414873641380121	1.64542429369493	0.3	35	0	5	0	2	2	3	0	3	5	0	5	5	0	0	0	5	6.08180000000001	135.144	4.3429441471429
CHEMBL4102954	COc1ccc(COc2ccc3cc(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)c(=O)oc3c2)cc1	12.7841347128792	-0.755084802445081	12.7841347128792	0.110324997584925	0.171167034000135	549.583	522.367	549.189985584	206	0	0.348707346206409	-0.496768183269134	0.496768183269134	0.348707346206409	0.829268292682927	1.53658536585366	2.26829268292683	16.478787058494	10.1060924571699	2.14633469232041	-2.09453535687622	2.22325739037101	-2.2742938061047	6.05330033396806	0.094598767219473	1.19261303875792	1762.09847341009	28.7690094667557	22.1786578813799	22.1786578813799	19.8893817862083	12.7605965682405	12.7605965682405	9.2048900375903	9.2048900375903	6.39480240059014	6.39480240059014	4.08491707682605	4.08491707682605	-5.57	1912333770.13377	27.0141709359643	12.0834145531786	6.53634372216349	235.06514948879	30.2581215298283	29.25237726442	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	36.3982024107697	65.7242065995485	23.560799180536	18.4845700906447	23.4799512127971	34.1583763641772	0	5.31678860400633	0	13.1516383704255	18.1602536224461	129.735802565324	0	11.4990236665678	31.4665569118529	11.3747725493671	11.4990236665678	0	18.9241569999805	13.1516383704255	0	31.8428803349316	106.273561216511	0	10.969244356107	0	132.89	11.5327660484295	14.3836115522155	0	18.0153876269611	40.263862194968	16.8764148166779	6.06636706846161	73.8398352943553	24.2654682738464	10.6335772080127	19.6245443218156	16.4055481894785	0	37.905094716537	6.07865287795536	8.46143586856867	0.412305395521372	27.8150192555802	0	0.481659365161196	1.60695099786443	0.09375	41	4	9	0	0	0	4	1	5	7	3	9	9	0	0	0	5	5.1451	156.2298	4.33124145824904
CHEMBL3946305	COc1ccc(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccc(OC)cc2)cc1	5.55332984925559	0.517006470211286	5.55332984925559	0.517006470211286	0.2766706682696	493.585	466.369	493.167141964	182	0	0.202803142721214	-0.496768210507658	0.496768210507658	0.202803142721214	0.685714285714286	1.25714285714286	1.77142857142857	32.1665561147915	10.1344244238371	2.20732217551477	-2.15156291346247	2.4160345585836	-2.01409940626302	7.97944403292564	0.32437187028025	1.77542793361495	1248.39443966425	24.7858818036303	20.2717400023659	21.0882365832936	17.1087480056739	10.77368378612	11.7592823457735	7.39038136327702	8.33288000413675	5.41389549930053	6.41398913360625	3.59427028195214	4.50202341490528	-3.85	116548371.789435	24.2801445478886	11.0502435923564	5.14413543879783	208.310056034876	23.6843147690002	11.4990236665678	22.4798646463884	5.74951183328391	0	0	4.56709964779136	0	0	10.1973636166021	23.8946190863143	54.0943880393899	17.0036913731273	35.5489877063877	23.6843147690002	11.7618849493911	0	14.7644632643934	0	10.9092900885675	35.5489877063877	66.2271221763131	0	45.8228014308	23.6843147690002	0	28.7475591664195	11.7618849493911	50.3134509707811	5.75285360674679	0	5.563451491697	65.8201071664368	0	17.0752422643805	0	76.86	0	0	0	0	28.8257936045984	33.4697494064661	0	47.3108726557788	65.2307703324075	10.1973636166021	23.6843147690002	29.1944052363021	1.59154798647854	0	9.80637295466345	2.8243657790889	4.54968466808179	19.4764249783046	0	0	8.05719839708062	0.230769230769231	35	0	8	0	0	0	3	1	4	9	0	9	10	0	0	0	4	5.26960000000001	135.558	4.39458720184695
CHEMBL3410864	COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3cccc([N+](=O)[O-])c3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	13.14956602411	-1.22462579311924	13.14956602411	0.015857548047129	0.283554921784908	581.622	546.342	581.2373297	224	0	0.347583283722527	-0.496768218752265	0.496768218752265	0.347583283722527	1.07142857142857	1.80952380952381	2.47619047619048	16.6292895282934	10.0324956853498	2.29419312947604	-2.23171115687266	2.26981325520104	-2.47732166229629	5.92810399501004	-0.384517669322661	1.89985974214626	1307.35793499943	30.6476891231961	23.7398858842622	23.7398858842622	20.0489529487057	13.5733225761761	13.5733225761761	10.1781473379761	10.1781473379761	6.41290387551377	6.41290387551377	4.28123612216958	4.28123612216958	-4.74	1128954925.20732	31.7832174754092	15.3120323097932	9.71768654559724	243.101445377398	24.8441660694128	17.8953190501802	6.1039663877483	11.814359458703	5.68738627468356	11.9386105759037	24.497929820981	4.79453718407182	0	0	44.1889627800616	41.6743848962385	31.5191337886878	18.4539302130212	38.3120486465051	29.4403563092903	0	10.6335772080127	5.91790604616139	57.7805344957299	13.6545539471901	81.9241980135202	0	5.74951183328391	15.3704401618127	5.68738627468356	5.74951183328391	0	54.4766422475107	35.0726962668134	16.032224314927	50.3408086393016	60.6829767613606	0	0	0	163.17	46.926054688069	29.2924670050529	0	43.8333352184616	11.3129633249809	5.563451491697	37.4609389603301	30.331835342308	13.8474743993812	10.6335772080127	14.2105888614001	16.3167264798302	0	62.4008307176742	16.6602065626242	0.896559708723963	-1.99321535471618	11.6856705646402	0.542098062396036	3.61865463481243	1.5391352906817	0.4	42	2	12	0	1	1	2	0	2	9	2	12	7	0	0	0	3	3.3393	151.2768	4
CHEMBL3410857	COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccc([N+](=O)[O-])cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	13.1315750314166	-1.19744960474266	13.1315750314166	0.013168392633239	0.283554921784909	581.622	546.342	581.2373297	224	0	0.347583251438236	-0.496768218752265	0.496768218752265	0.347583251438236	1.02380952380952	1.71428571428571	2.33333333333333	16.6291689147138	10.0338944390138	2.29176087620583	-2.23195962808427	2.26076664276315	-2.47732086597077	5.92808988642677	-0.384453621994428	1.88002672038599	1290.10793499943	30.6476891231961	23.7398858842622	23.7398858842622	20.0489529487057	13.5733225761761	13.5733225761761	10.1746930142822	10.1746930142822	6.43578146385858	6.43578146385858	4.25329221086987	4.25329221086987	-4.74	1135115727.68481	31.7832174754092	15.3120323097932	9.71768654559724	243.101445377398	24.8441660694128	17.8953190501802	6.1039663877483	11.814359458703	5.68738627468356	11.9386105759037	24.497929820981	4.79453718407182	0	0	32.0562286431384	53.8071190331617	31.5191337886878	18.4539302130212	38.3120486465051	29.4403563092903	0	10.6335772080127	5.91790604616139	57.7805344957299	13.6545539471901	81.9241980135202	0	5.74951183328391	15.3704401618127	5.68738627468356	5.74951183328391	0	54.4766422475107	35.0726962668134	16.032224314927	50.3408086393016	60.6829767613606	0	0	0	163.17	46.926054688069	29.2924670050529	0	43.8333352184616	11.3129633249809	5.563451491697	36.4175084875142	31.375265815124	13.8474743993812	10.6335772080127	14.2105888614001	16.34412225563	0	62.1348639314781	16.4266608793004	1.08631660741669	-1.89913136598483	11.5875780703769	0.797461514418663	3.64708324827726	1.5417115257535	0.4	42	2	12	0	1	1	2	0	2	9	2	12	7	0	0	0	3	3.3393	151.2768	4.82390874094432
CHEMBL3410859	COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccccc3[N+](=O)[O-])OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	13.1759383786073	-1.26252366831871	13.1759383786073	0.048643833064488	0.283554921784908	581.622	546.342	581.2373297	224	0	0.347587418565101	-0.496768218752265	0.496768218752265	0.347587418565101	1.04761904761905	1.76190476190476	2.42857142857143	16.6303558297321	10.024275706648	2.31134609909654	-2.23111456731279	2.31009046846579	-2.47732841748215	5.92818442278721	-0.385706600947768	1.92114236880979	1307.35793499943	30.6476891231961	23.7398858842622	23.7398858842622	20.0657897011113	13.5793056403198	13.5793056403198	10.1419765163022	10.1419765163022	6.44042091601682	6.44042091601682	4.35499508553991	4.35499508553991	-4.74	1140789654.30636	31.7832174754092	15.3120323097932	9.42658009875939	243.101445377398	24.8441660694128	17.8953190501802	6.1039663877483	11.814359458703	5.68738627468356	11.9386105759037	24.497929820981	4.79453718407182	0	0	44.1889627800616	42.1773004730031	25.4527667202262	24.0173817047182	38.3120486465051	29.4403563092903	0	10.6335772080127	5.91790604616139	57.7805344957299	13.6545539471901	81.9241980135202	0	5.74951183328391	15.3704401618127	5.68738627468356	5.74951183328391	0	54.4766422475107	35.0726962668134	16.032224314927	50.3408086393016	60.6829767613606	0	0	0	163.17	46.926054688069	29.2924670050529	0	49.3967867101586	5.74951183328391	5.563451491697	37.4609389603301	30.331835342308	13.8474743993812	10.6335772080127	14.2105888614001	16.2792980744403	0	62.7903145305746	16.9984451619568	0.609748805978359	-2.12101598736624	11.8300402272939	0.161278823584617	3.58243642523272	1.53612060497161	0.4	42	2	12	0	1	1	2	0	2	9	2	12	7	0	0	0	3	3.3393	151.2768	4.17392519729917
CHEMBL3883496	COc1ccc(Cc2ccc3c(c2)/C(=C\c2cccc(OCc4cn(Cc5ccccc5)nn4)c2)C(=O)N3)cc1	12.8626190840057	-0.113010073832359	12.8626190840057	0.113010073832359	0.237625198957071	528.612	500.388	528.216140756	198	0	0.255886175967325	-0.496768215724881	0.496768215724881	0.255886175967325	0.85	1.675	2.5	16.4781122812431	9.98027262568998	2.24046592993085	-2.07106135437753	2.3451498823572	-2.03068185216595	6.34501481162243	-0.110329166792781	1.14944092218649	1674.03899510299	27.3129795411257	22.0800108468644	22.0800108468644	19.6236574738282	13.0790201647534	13.0790201647534	9.67114709314031	9.67114709314031	6.76358674103163	6.76358674103163	4.73803067356958	4.73803067356958	-5.17	2405721200.7277	25.1267811542011	11.2898572618838	5.78444968773113	232.252750307793	14.7905145116064	23.7998336259292	0	0	5.90717972935151	0	4.79453718407182	4.68180293514519	0	5.09868180830104	65.877055780271	71.1488501073175	16.8239422964498	19.8513975188032	14.2682630916719	23.2436906409382	0	14.9938698391011	0	19.5724599933515	12.4265861452839	136.769902120332	0	11.4990236665678	14.7905145116064	5.68738627468356	11.4990236665678	0	28.0108471097301	24.3669971774233	0	33.5111854533334	103.258716666999	0	11.6491246369032	0	78.27	0	4.79453718407182	0	5.90717972935151	24.4742547337787	45.8054536925299	5.563451491697	11.7916004764227	72.9365343630631	52.0270579187319	9.4737259076001	13.0643151604533	0	12.8626190840057	11.4215594449281	7.4359672583514	1.41214469947774	31.9644830979062	4.55705798204294	0.953472313483345	1.6617142926845	0.121212121212121	40	1	7	0	1	1	4	1	5	6	1	7	9	0	0	0	6	5.99750000000001	155.0827	4.49214412830417
CHEMBL4277691	COc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1OC	13.5699982208304	-0.277136487183385	13.5699982208304	0.220649889070855	0.276734412346894	499.958	477.782	499.141117244	180	0	0.218211043787981	-0.4928699588513	0.4928699588513	0.218211043787981	0.916666666666667	1.66666666666667	2.38888888888889	35.4956921910648	10.0397125362691	2.22397843574405	-2.08841205333584	2.28613222295809	-2.03064867775027	6.30207960130663	0.102996941417916	1.47181838939538	1510.47369421178	25.0703388540064	19.6287878717419	20.3847168177604	17.5503764909573	11.1222855309536	11.5002500039628	7.99821494731506	8.43465072778704	5.66106999920504	5.91304631454453	3.85780053795852	3.98378869562827	-4.43	262200408.290451	23.3183452941845	10.0508739156512	4.71204870583714	212.213995650552	9.4737259076001	5.69392799484846	17.1929516614163	5.78324494636494	0	0	4.79453718407182	9.36360587029037	5.09868180830104	5.09868180830104	53.212527396657	41.9616539024667	16.7829283770514	38.2120328264613	14.2682630916719	17.3841848365975	0	24.7743545825473	0	6.54475640591258	14.2195950825551	107.033556256749	0	28.4437894277968	9.4737259076001	0	11.4990236665678	11.6009398902325	44.7771946114673	6.54475640591258	0	21.6153681623143	85.1900919647655	5.02263331374133	16.944765761229	0	84.06	0	4.79453718407182	0	11.4771729412134	34.3237928727672	16.8142892580776	0	48.1096222329948	60.6636706846161	10.3120669039559	26.1733476061336	13.9646479263341	6.07523232244978	13.5699982208304	13.622247364056	3.71011645896493	0.980466886570801	22.4242407970076	3.34673029750366	0.410667687274379	3.17342981678612	0.111111111111111	36	0	8	0	0	0	3	2	5	8	0	9	8	0	0	0	5	5.0807	136.1125	5.74806381957069
CHEMBL4285631	COc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nn2)cc1OC	13.5399723128461	-0.368311093918393	13.5399723128461	0.172638915133955	0.300876977185176	483.503	461.327	483.170667784	180	0	0.218211043842211	-0.4928699588513	0.4928699588513	0.218211043842211	0.916666666666667	1.66666666666667	2.38888888888889	19.142147682843	10.0385687165131	2.22443501310499	-2.08840645623302	2.28312564474844	-2.0310050872229	6.10592802349521	0.102996534103431	1.47181838939538	1510.47369421178	25.0703388540064	19.6287878717419	19.6287878717419	17.5503764909573	11.1222855309536	11.1222855309536	7.99821494731506	7.99821494731506	5.66106999920504	5.66106999920504	3.85780053795852	3.85780053795852	-4.79	262200408.290451	22.9754046508469	9.82888576472791	4.584117677498	206.076264826596	9.4737259076001	11.5111488358944	17.1929516614163	5.78324494636494	0	0	4.79453718407182	13.7540209179652	5.09868180830104	5.09868180830104	29.4788533695013	54.0943880393899	11.7602950633101	38.2120328264613	18.6586781393467	5.78324494636494	0	24.7743545825473	0	6.54475640591258	14.2195950825551	107.828143784054	0	28.4437894277968	9.4737259076001	4.39041504767482	11.4990236665678	0	44.7771946114673	6.54475640591258	5.8172208410459	21.6153681623143	85.1900919647655	0	16.944765761229	0	84.06	0	9.18495223174664	0	17.2943937822593	34.8646110507228	11.2508377663806	12.1327341369232	48.1096222329948	48.5309365476929	15.4107487122569	9.4737259076001	27.3830694375377	0	13.5219872468935	12.8679426899041	3.24813800795514	0.518916980924013	20.847902558927	3.24707751972588	0.383661514434873	3.14797071036456	0.111111111111111	36	0	8	0	0	0	3	2	5	8	0	9	8	0	0	0	5	4.5664	131.0605	5.64843172375441
CHEMBL2332264	COc1ccc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)cc1	5.99866302202005	0.273387079716861	5.99866302202005	0.273387079716861	0.398569063503067	462.55	432.31	462.22670544	178	0	0.221742238024525	-0.496768199996891	0.496768199996891	0.221742238024525	0.823529411764706	1.5	2.08823529411765	16.530189221703	10.0281694388638	2.16845618470755	-2.13732281768576	2.38362933533996	-2.02739818274692	5.83574816173041	0.323526905999928	1.67534727688681	1273.64239813572	24.2419117292603	20.214756445432	20.214756445432	16.4645900533304	11.0060285716917	11.0060285716917	8.02972484026376	8.02972484026376	5.91245591778184	5.91245591778184	4.27298563124823	4.27298563124823	-3.94	53329811.6097945	23.2260040645452	9.90611602676568	4.56894734487342	198.799292463076	29.2482189401537	11.3966890540516	11.4990236665678	11.6978511142704	0	0	0	4.98397852094721	4.98397852094721	0	12.1327341369232	60.7212031944801	18.1278241919905	34.1331181599586	18.9474518152002	16.981740716219	0	14.5350566896858	0	26.3101368514552	34.1728576422723	64.9793284523222	0	22.9980473331356	24.6811192923624	5.94833928098649	22.9980473331356	0	42.9742468547959	19.3863996517646	6.92373719969062	22.3842824699395	42.5950459823827	0	11.0334014352325	0	93.65	0	0	0	5.94833928098649	23.7932919057643	52.0088389843079	0	28.4391901651101	31.1892054735371	32.8646343982221	24.6811192923624	23.8721950536787	0	8.98599079505284	1.03717902284371	11.090914077727	2.97826825433958	11.9957792848871	3.71731579455831	2.64047752355202	6.51521352669406	0.307692307692308	34	2	8	0	0	0	2	2	4	8	1	8	9	0	0	0	4	4.18982	132.2794	6.52143350440616
CHEMBL4170232	COc1ccc(Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1	5.21203365649541	0.600220913571799	5.21203365649541	0.600220913571799	0.29280455891782	466.57	444.394	466.157580324	168	0	0.209563452414829	-0.496768199928316	0.496768199928316	0.209563452414829	0.764705882352941	1.44117647058824	2.11764705882353	32.1665555027845	10.0489490711597	2.14025099975875	-2.08711119570294	2.2980204509141	-1.99925930944951	7.97909768113736	0.414294026895757	1.3203526196529	1357.4796540562	23.1667151711838	18.574245754145	19.3907423350727	16.7803208809277	10.7861486859096	11.7717472455631	7.56785093447122	8.51034957533095	5.20062270082682	6.07186202042193	3.49843846661695	4.16208826474927	-4.04	121357261.516589	21.7873073982972	10.266365343371	5.12681332129958	201.413994059371	4.73686295380005	17.1373678229808	0	5.15643648182071	0	0	0	9.66578145609239	0	15.2960454249031	89.7716748665853	17.6961856286202	23.0766001617539	19.3484819420386	4.73686295380005	11.7618849493911	0	30.1752119766504	0	17.4540464944801	7.10979754127753	102.383362016621	0	28.2642708063748	4.73686295380005	0	5.74951183328391	11.7618849493911	37.2850095179279	12.2976100126594	0	11.2573794865455	96.2824190118964	0	22.5147589730909	0	78.61	0	0	0	0	17.4540464944801	39.5216502929203	11.7618849493911	7.10979754127753	95.8077854652209	20.509430520558	9.72084147474726	7.03615035255655	1.49372628899279	4.84776674806454	18.0595490448818	5.54991877138438	1.43484124886346	27.9963275353147	1.94554167191568	0.642504422434146	1.66034058225861	0.115384615384615	34	0	7	0	0	0	3	2	5	8	0	8	8	0	0	0	5	5.1463	132.378	4.56050940961032
CHEMBL2170177	COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1	11.5348814397237	-0.514724560419005	11.5348814397237	0.421000847997602	0.574595260582437	296.326	280.198	296.116092372	112	0	0.274212096370738	-0.496768199996996	0.496768199996996	0.274212096370738	1.18181818181818	1.95454545454545	2.63636363636364	16.4687951599548	10.1337757513408	2.07822803552376	-2.07630437972035	2.19872464934565	-2.17962234773983	5.96941336064876	0.070623474185551	1.93565850090587	806.387043982133	15.526733258566	12.1141829758208	12.1141829758208	10.7070398980568	6.87309976747161	6.87309976747161	5.00623641629003	5.00623641629003	3.649611306537	3.649611306537	2.45522549344277	2.45522549344277	-2.79	167620.434683085	14.1600869262517	5.90976533020923	2.66281914632712	127.257321872928	9.3039626015914	5.74951183328391	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	18.1991012053848	41.2815110484699	23.8217521868389	7.10979754127753	14.7386531626492	16.8101046614326	0	10.0471962459126	0	6.54475640591258	7.10979754127753	65.8546831027	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	22.7913299431977	6.54475640591258	0	15.9214401674658	54.727780119306	0	10.9029249320811	0	63.49	5.90717972935151	4.79453718407182	0	0	12.1082078976096	22.2158882570619	0	24.722628276322	42.5950459823827	4.56709964779136	9.94411597857734	7.21496010545655	0	11.5348814397237	9.79102993282741	4.15502083669184	0.307513675197658	15.1816976688135	1.98167587868481	0.692154431216931	1.64106603138765	0.117647058823529	22	2	5	0	0	0	2	1	3	4	2	5	4	0	0	0	3	2.8172	83.2867000000001	4.71669877129645
CHEMBL1824506	COc1ccc(N(C)c2nc(C)nc3c2CC(C)C3)cc1.Cl	5.21767441950252	0	5.21767441950252	0	0.863959728828887	319.836	297.66	319.145140004	118	0	0.139445589209852	-0.496765886547373	0.496765886547373	0.139445589209852	1.13636363636364	1.81818181818182	2.45454545454545	35.4530010050515	10.1092940465486	2.25179486810274	-2.21414447835531	2.34146281804802	-2.14949655563209	5.85306501149274	0.414593848917884	1.76333212289531E-06	657.698780692691	14.9827631841959	13.4591022757488	14.2755988566766	10.079718698119	7.32354765404545	7.32354765404545	5.79013685450919	5.79013685450919	4.05455464586981	4.05455464586981	2.97178335273811	2.97178335273811	-1.81	82600.0637411192	16.5586282073182	6.52694004447501	3.01971114374914	137.503029086961	9.63677268465053	17.3917791091189	0	0	0	0	0	9.96795704189442	0	12.40703316118	6.92373719969062	49.9487547655505	23.9924377439062	7.10979754127753	4.73686295380005	23.9122822136986	0	9.96795704189442	5.91790604616139	26.6891176452333	19.0573792548052	41.3472522583918	0	5.74951183328391	9.63677268465053	11.5052490525186	5.74951183328391	12.40703316118	24.1254265658491	12.841643245852	12.841643245852	24.005521184236	24.2654682738464	0	0	0	38.25	0	0	0	12.40703316118	5.91790604616139	35.9208086296544	11.2573794865455	7.10979754127753	19.0564713366138	40.9720100920359	4.73686295380005	5.21767441950252	0	11.4359894617601	0	3.61799332850424	3.39742138084445	8.06305602796674	2.11863811901916	4.23889162358138	3.74366897215472	0.411764705882353	22	0	4	1	0	1	1	1	2	4	0	5	3	0	0	0	3	3.71802	91.646	7.83564714421556
CHEMBL3805548	COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1	13.3188418928688	-0.22042173196439	13.3188418928688	0.22042173196439	0.238399791195707	485.54	458.324	485.195070964	184	0	0.20280107236804	-0.4967658884896	0.4967658884896	0.20280107236804	0.861111111111111	1.52777777777778	2.11111111111111	16.5302315060903	10.0380847986367	2.21040865231711	-2.134030566362	2.4132098844124	-1.99281274654626	6.08342674366534	0.104255491102064	1.72372128401493	1336.9580485314	25.4929885848168	20.518572411974	20.518572411974	17.5707432032131	11.1451364563281	11.1451364563281	7.65593830283708	7.65593830283708	5.51332418060132	5.51332418060132	3.68885580588879	3.68885580588879	-4.72	187413424.194962	24.4060141956759	11.1368787842803	5.17318389720634	209.240476164921	24.2642404192065	11.4434398281324	17.2822686129328	5.74951183328391	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	18.1991012053848	48.5309365476929	29.723656334648	39.6900279314907	23.741988999272	11.4706312210485	0	9.78048474344623	0	0	33.7559787691165	90.7663078130421	0	39.9428130943646	24.2642404192065	5.68738627468356	22.9980473331356	0	44.0029198549213	0	0	10.3579886757688	85.2028563213451	0	16.944765761229	0	83.84	0	4.79453718407182	0	5.78324494636494	34.0693664780942	17.124284382651	6.07602010683388	57.6505256986121	54.5973036161545	5.31678860400633	24.0461336235012	23.3058307044851	0	13.3188418928688	7.84435951748642	3.20131079172382	1.93150133473352	20.5336328684206	4.78664719803338	0	6.24454235891503	0.142857142857143	36	1	8	0	0	0	3	1	4	8	1	8	10	0	0	0	4	5.3822	138.7432	5.01772876696043
CHEMBL3806129	COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1	13.0148600789498	-0.159127036617116	13.0148600789498	0.159127036617116	0.288494956870445	429.907	409.747	429.12440456	154	0	0.190603664374181	-0.4967658884896	0.4967658884896	0.190603664374181	1	1.70967741935484	2.38709677419355	35.4956919125214	10.0538782467639	2.1669310975041	-2.02726823202766	2.25762426978457	-1.97267094638964	6.3020181610159	0.104258538915525	1.62075478519587	1198.0179091073	21.631181265251	16.8264925519709	17.5824214979893	15.1353615907848	9.66366805241203	10.0416325254213	6.7488162706616	7.18525205113359	4.69281826530107	4.94479458064055	3.07880820137964	3.20479635904939	-3.83	17894079.4561875	20.4430863632214	9.32315601243406	4.84560686234142	185.108280360092	10.0536515578064	11.4434398281324	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	41.9327752325406	48.5309365476929	34.7462896483893	18.3606353076581	9.53140013787187	23.071571111281	0	9.78048474344623	0	0	12.4265861452839	107.921675263707	0	22.6942775945129	10.0536515578064	5.68738627468356	5.74951183328391	11.6009398902325	22.6735272310887	0	0	10.3579886757688	97.3355904582684	5.02263331374133	16.944765761229	0	56.15	0	4.79453718407182	0	5.78324494636494	16.2800128002868	22.687735874348	6.07602010683388	36.3211330747795	66.7300377530777	10.4154704123074	16.3378028440326	6.8638618247482	6.02849133135466	13.0148600789498	8.39904553867919	3.6364580837021	0.610815930304428	24.4049468856513	4.8660387936634	0	1.61992597739133	0.04	31	1	5	0	0	0	3	1	4	5	1	6	7	0	0	0	4	6.0098	124.0972	4.97265039222524
CHEMBL3805804	COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	13.3872800028643	-0.34471668752362	13.3872800028643	0.219890925506005	0.321281675949144	413.452	393.292	413.1539551	154	0	0.190603664428374	-0.4967658884896	0.4967658884896	0.190603664428374	1	1.70967741935484	2.38709677419355	19.142145445289	10.0524752161632	2.16779674767125	-2.02662551645396	2.24770141399303	-1.97354402914343	6.08162762321401	0.104258107649582	1.62075478519587	1198.0179091073	21.631181265251	16.8264925519709	16.8264925519709	15.1353615907848	9.66366805241203	9.66366805241203	6.7488162706616	6.7488162706616	4.69281826530107	4.69281826530107	3.07880820137964	3.07880820137964	-4.19	17894079.4561875	20.0978162388406	9.08826952156145	4.69767264955353	178.970549536137	10.0536515578064	17.2606606691783	5.78324494636494	0	0	0	4.79453718407182	9.07221798282	5.09868180830104	0	18.1991012053848	60.6636706846161	29.723656334648	18.3606353076581	13.9218151855467	11.4706312210485	0	9.78048474344623	0	0	12.4265861452839	108.716262791011	0	22.6942775945129	10.0536515578064	10.0778013223584	5.74951183328391	0	22.6735272310887	0	5.8172208410459	10.3579886757688	97.3355904582684	0	16.944765761229	0	56.15	0	9.18495223174664	0	11.6004657874108	16.8208309782425	17.124284382651	18.2087542437571	36.3211330747795	54.5973036161545	10.4154704123074	4.73686295380005	20.1751869665014	0	12.9668491050129	7.66003534702138	3.21849561064704	0.188051403274636	22.7998702444733	4.71837504194872	0	1.606469614454	0.04	31	1	5	0	0	0	3	1	4	5	1	6	7	0	0	0	4	5.4955	119.0452	5.33724216831843
CHEMBL3805309	COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1	13.0724046605684	-0.153693651843453	13.0724046605684	0.153693651843453	0.303890815055028	425.488	402.304	425.173941596	160	0	0.190603664464674	-0.49676780283941	0.49676780283941	0.190603664464674	0.875	1.5	2.125	16.4675736046391	10.0508790234762	2.16849884149951	-2.03477880111814	2.26273654952802	-1.97376281910942	6.08183563660463	0.104258147994698	1.62232709158161	1211.67902258194	22.3382880464376	17.8567763694255	17.8567763694255	15.6733663932456	10.0870582516032	10.0870582516032	6.97042478605306	6.97042478605306	4.93861513151479	4.93861513151479	3.2199382677767	3.2199382677767	-4.32	30969213.4215692	20.9327856206728	9.65888604984326	4.70148253023521	186.283501477114	14.7905145116064	17.1929516614163	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	18.1991012053848	60.6636706846161	29.723656334648	25.4704328489356	14.2682630916719	11.4706312210485	0	9.78048474344623	0	0	19.5363836865614	102.899041949965	0	28.4437894277968	14.7905145116064	5.68738627468356	11.4990236665678	0	29.7833247723662	0	0	10.3579886757688	97.3355904582684	0	16.944765761229	0	65.38	0	4.79453718407182	0	5.78324494636494	11.2573794865455	28.4372477076319	6.07602010683388	31.2981964791338	78.8627718900009	5.31678860400633	14.5724077159011	12.1280981544589	0	13.0724046605684	7.80815938658211	3.67556186729434	1.36090955656682	24.6571732149793	4.88924309750428	0	3.2417833953791	0.076923076923077	32	1	6	0	0	0	3	1	4	6	1	6	8	0	0	0	4	5.365	125.6392	4.87289520163519
CHEMBL3805015	COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1	12.9739864506919	-0.127735313261107	12.9739864506919	0.127735313261107	0.338211061244981	395.462	374.294	395.163376912	148	0	0.190603664319753	-0.4967658884896	0.4967658884896	0.190603664319753	0.933333333333333	1.6	2.26666666666667	16.4652901342581	10.0545681965281	2.16360157486775	-2.02557353306583	2.2418901484486	-1.97218788994446	6.08158752753646	0.104258576654351	1.60739455960427	1148.24511517082	20.760937777248	16.5258783481513	16.5258783481513	14.7415147406675	9.56400221338445	9.56400221338445	6.60794864961524	6.60794864961524	4.62238566318688	4.62238566318688	3.06707244092313	3.06707244092313	-4.12	12661745.6274231	19.2074913482862	8.92090103811938	4.30617017442043	174.805014133211	10.0536515578064	11.4434398281324	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	48.5309365476929	36.3982024107697	29.723656334648	18.3606353076581	9.53140013787187	11.4706312210485	0	9.78048474344623	0	0	12.4265861452839	108.965409018427	0	22.6942775945129	10.0536515578064	5.68738627468356	5.74951183328391	0	22.6735272310887	0	0	10.3579886757688	103.40195752673	0	16.944765761229	0	56.15	0	4.79453718407182	0	5.78324494636494	11.2573794865455	22.687735874348	6.07602010683388	24.1883989378562	84.9291389584626	10.4154704123074	4.73686295380005	6.89095088606717	0	12.9739864506919	7.79493811620987	3.84778827228367	0.651371170919193	26.9516301584359	4.93007283526358	0	1.62592877679541	0.04	30	1	5	0	0	0	3	1	4	5	1	5	7	0	0	0	4	5.3564	119.0872	5.19382002601611
CHEMBL3577643	COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)N=C2c2ccccc2)cc1	13.5001606652507	-0.326621491640612	13.5001606652507	0.174905544416823	0.271312851089072	538.003	513.811	537.145533928	194	0	0.282241516465462	-0.496765883080472	0.496765883080472	0.282241516465462	0.897435897435897	1.56410256410256	2.25641025641026	35.4956926034807	10.140935158839	2.31998445274333	-2.18435581721085	2.29288539127298	-2.32103380445999	6.33671863615953	-0.117775319388023	1.31825671666338	1549.28751597924	27.1916591975661	21.0047964524644	21.7607253984829	19.0123716884966	12.1321081728282	12.5100726458375	8.55533497675013	8.96253510349074	5.92433602943397	6.25392425047401	3.98426270008277	4.16724163478912	-4.88	948063943.078195	25.7563248987843	11.6661035098156	5.99925247427568	230.520265578406	14.7905145116064	23.0316827653809	6.60688196451292	0	11.814359458703	0	14.4889840989941	4.99240473263567	0	0	66.198243506387	60.1704081462238	5.563451491697	23.507203404386	19.0628002757437	46.7017117908938	0	0	4.99240473263567	0	23.9333778406473	124.974815774039	0	11.4990236665678	19.6904242424569	11.3747725493671	11.4990236665678	11.6009398902325	31.3666587502507	9.58907436814364	0	11.126902983394	113.817684209539	5.02263331374133	6.07602010683388	0	80.23	0	9.58907436814364	0	18.4212414232159	39.4290886284894	11.126902983394	0	78.749398063578	42.4645694792313	5.31678860400633	26.0670705304683	10.8647021135705	6.08068776806604	32.0193257470036	3.16945209057007	3.09814811775342	1.18509136223538	30.8802958854036	1.72488791491497	-0.174905544416823	1.59675898934368	0.064516129032258	39	1	7	0	1	1	4	0	4	5	1	8	8	0	0	0	5	6.20060000000001	153.4547	6.00436480540245
CHEMBL243644	COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1	11.9834089978584	-0.472733003695305	11.9834089978584	0.083898022171832	0.919319577658992	304.331	292.235	304.063011244	108	0	0.262936701978944	-0.496765888391784	0.496765888391784	0.262936701978944	1.42857142857143	2.19047619047619	2.85714285714286	32.1666946692902	10.2213412556388	2.3429462235587	-2.08141910587051	2.31021103041759	-2.24440676775681	8.00471342174776	-0.115628493752351	1.59467028553751	682.979748957438	14.8196264773794	11.1458423446796	11.9623389256074	10.169035095596	6.21950932522923	7.09916213648413	4.37994989820666	5.54983612400113	2.99289940316363	4.13488268392574	1.96022091565416	2.99502812090053	-2.35	98965.0678180863	13.6247374962625	5.56575121783369	2.74971074137034	124.24381982049	10.0536515578064	17.3267699380306	5.15643648182071	5.90717972935151	5.90717972935151	0	9.58907436814364	4.98397852094721	9.78048474344623	0	11.7618849493911	24.2654682738464	12.1082078976096	7.10979754127753	14.3259373219437	29.2636306827777	0	14.7644632643934	0	16.8271961347289	12.4265861452839	30.592788348611	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	11.7618849493911	38.9385582943561	4.79453718407182	0	11.2153588069978	35.7492248304317	0	0	0	86.11	5.24993802998217	9.58907436814364	0	18.235181081629	16.5933345897882	0	22.7710079593008	31.375265815124	0	15.3994489332546	4.73686295380005	6.27758449693372	1.25487285198234	27.9119638049672	6.63460934361829	0.659358885529521	0.277939247834631	6.99520906819518	1.41116013736015	0	1.57730216357901	0.230769230769231	21	1	7	0	1	1	1	1	2	7	1	8	4	0	0	0	3	1.43	76.5342	4.62999996578596
CHEMBL1223539	COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(O)c(O)c2)cc1	11.7232375256117	-0.710698415040947	11.7232375256117	0.254694883564493	0.422211248724881	343.335	326.199	343.105587264	130	0	0.330773739341192	-0.504259631901577	0.504259631901577	0.330773739341192	1.08	1.8	2.44	16.5361243108402	10.1631804413794	2.0599399402473	-2.05993066264921	2.24830686086439	-2.19565314425647	5.94227818630574	-0.141722405181434	1.80572895069234	782.653341512937	18.2338400397525	13.4306795567485	13.4306795567485	11.9735655482363	7.2842716713611	7.2842716713611	4.96587365981196	4.96587365981196	3.13063401191553	3.13063401191553	1.86461050901301	1.86461050901301	-3.48	356905.61838504	17.8673525802208	8.39397989243673	5.57844822863404	143.677011326858	25.0035693012878	5.74951183328391	18.1059056310807	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	6.06636706846161	48.0376740093005	11.7634063815174	7.10979754127753	29.2758550654251	23.6398913988208	0	0	0	0	19.0334681097968	54.1040410777621	0	17.2485354998517	10.0536515578064	5.68738627468356	17.2485354998517	0	35.8062193127752	14.3259373219437	0	5.563451491697	48.5405895860652	0	6.07602010683388	0	105.09	18.4833669818163	19.8021291578251	0	11.4990236665678	17.0003495996645	6.07602010683388	24.2751213122187	31.375265815124	0	5.31678860400633	9.4737259076001	9.83345551390729	0	23.3144296168498	21.1328422692764	1.04804990950377	-1.07797402056716	10.799331142888	2.50927866716016	-0.434493680188124	1.54174724783659	0.111111111111111	25	3	7	0	0	0	2	0	2	6	3	7	6	0	0	0	2	2.3015	91.3883	3.76447155309245
CHEMBL1276415	COc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\S/C(=N/c3nc4ccc(C)cc4s3)NC2=O)cc1	12.6623971809807	-0.335970004514151	12.6623971809807	0.229202965668167	0.26003847346006	565.076	543.908	564.069274832	192	0	0.263631891814447	-0.496765888391529	0.496765888391529	0.263631891814447	1.15789473684211	1.97368421052632	2.76315789473684	35.495692960718	10.1542094210876	2.24755901409206	-2.10681413091751	2.33956702645754	-2.20124339002227	8.18365688146981	-0.117864504926383	1.28916831519961	1598.67801558262	26.6476891231961	20.2798411490648	22.6687632569387	18.3557082813971	11.3916646226727	13.4026222575373	8.19685023244315	10.673033817371	5.37169795200356	7.42870405261595	3.55439937413917	5.54718362297715	-3.86	473929622.305579	25.7755029039096	11.2592827463683	6.1582223729552	231.282927808602	20.1073031156128	11.4990236665678	11.774533734091	5.13155847983933	11.814359458703	0	9.58907436814364	4.98397852094721	4.99240473263567	0	29.0040928366289	84.9223973637671	16.2734710801219	22.2315546892529	19.0628002757437	78.7932074412816	0	10.3007671249535	4.99240473263567	6.92373719969062	19.0334681097968	81.7183434956415	0	11.4990236665678	20.1073031156128	10.8189447545229	11.4990236665678	34.6996107175584	35.6826692550187	9.58907436814364	6.92373719969062	11.126902983394	70.5612119311418	5.02263331374133	16.2926407409192	0	101.91	0	9.58907436814364	0	18.4212414232159	42.9768415099971	15.7800721257824	23.0986708273258	55.6503871273427	19.0564713366138	26.6763275300571	21.0746657978326	11.9195411239664	8.85740780208923	34.5276099618699	6.99696127700855	3.18492751789597	0.466131340821177	17.9632266244948	1.65954478692303	1.79460523784486	1.57448877153059	0.111111111111111	38	2	8	0	1	1	3	1	4	8	2	11	7	0	1	1	5	6.17582	153.7334	5.30999983983123
CHEMBL3933864	COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccc(N(C)C)cc2)cc1	12.7489125614699	-0.169436577431707	12.7489125614699	0.134125647363834	0.265369465177738	549.653	518.405	549.204590092	204	0	0.234351855358328	-0.496765888391726	0.496765888391726	0.234351855358328	0.871794871794872	1.51282051282051	2.05128205128205	32.1665566194776	10.133321772856	2.21345680188102	-2.16244298973644	2.41463910477078	-2.14227930736116	7.99381195491498	-0.113364718753713	1.6851752961697	1396.53698632192	27.9405823420095	22.7189535978658	23.5354501787935	18.8752736558534	11.983469484406	12.9690680440595	8.53178421773761	9.47428285859734	5.88672849301714	6.8156774914847	3.8947004951538	4.64660000410668	-4.38	625932675.783591	27.649348297039	12.4426247366878	6.20197218386361	231.397612988017	29.164150150057	5.74951183328391	22.4798646463884	11.6566915626354	0	0	9.36163683186318	0	0	10.1973636166021	11.7618849493911	60.6636706846161	36.7209542811021	34.1920437718569	23.741988999272	29.0438372281097	0	14.7644632643934	0	5.15643648182071	58.5040860720681	60.6636706846161	0	40.0732895975161	29.164150150057	11.3747725493671	22.9980473331356	11.7618849493911	68.9590307309562	4.79453718407182	0	0	65.8201071664368	0	17.0752422643805	0	99.97	0	4.79453718407182	0	11.6600333360983	39.4802142460529	17.124284382651	11.7618849493911	52.7046584389566	59.9605557547659	15.5141522206084	18.9474518152002	23.6652473127386	1.28546540375409	14.7719471515016	12.3850130001685	3.28251911488704	2.71914369604033	18.8073482677649	0	0	10.2499827198117	0.25	39	1	10	0	0	0	3	1	4	10	1	11	11	0	0	0	4	4.76550000000001	153.1257	4.25126944390151
CHEMBL3918674	COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccc(OC)cc2)cc1	12.7017936450328	-0.181681756495067	12.7017936450328	0.120607128845315	0.272894967566336	536.61	508.386	536.172955616	198	0	0.234351855358328	-0.496765888391726	0.496765888391726	0.234351855358328	0.789473684210526	1.36842105263158	1.89473684210526	32.1665565611275	10.1344281554451	2.21291452866098	-2.15130987041833	2.41452987869293	-2.14151429130793	7.99381058513171	-0.113364699414415	1.6725296443075	1364.95077549544	27.0703388540064	21.6799882928297	22.4964848737574	18.5025948557912	11.4778079313519	12.4634064910054	7.81898454261798	8.76148318347771	5.5930445389063	6.52199353737386	3.72614664413577	4.47804615308865	-4.38	442654680.43137	26.6765057578371	12.2397257669786	5.77967748739995	224.386382432924	29.0011033730066	11.4990236665678	22.4798646463884	11.6566915626354	0	0	9.36163683186318	0	0	10.1973636166021	11.7618849493911	60.6636706846161	16.9382240410641	41.3018413131345	28.4788519530721	23.3564509534262	0	14.7644632643934	0	5.15643648182071	46.6186299171408	60.6636706846161	0	45.8228014308	29.0011033730066	5.68738627468356	28.7475591664195	11.7618849493911	61.9734843068794	4.79453718407182	0	0	65.8201071664368	0	17.0752422643805	0	105.96	0	4.79453718407182	0	11.6600333360983	50.9792379126207	5.68738627468356	11.7618849493911	71.9471901171573	28.8325679216378	15.5141522206084	23.6843147690002	28.8619762991719	1.26408551692282	12.7017936450328	12.2721738141421	2.15379620393097	3.34029191954463	18.2164202956556	0	0	7.85612897226585	0.222222222222222	38	1	10	0	0	0	3	1	4	10	1	11	11	0	0	0	4	4.7081	145.3507	4.58787559382668
CHEMBL462842	COc1ccc(NC(=O)n2nc(N)c3ccccc32)cc1OC	12.4572241906022	-0.411926020408163	12.4572241906022	0.308390251289782	0.775604466827232	312.329	296.201	312.122240372	118	0	0.346647029424499	-0.492867535043382	0.492867535043382	0.346647029424499	1.1304347826087	1.8695652173913	2.60869565217391	16.5078401636407	10.2304810355412	2.14255115976906	-2.10317648004654	2.29623065598199	-2.20303440422211	6.00163918983306	0.251581295960844	1.91917770853021	872.8878935535	16.396976746569	12.7379742159085	12.7379742159085	11.1345602529854	6.90374868537048	6.90374868537048	4.81410796534167	4.81410796534167	3.4431061596651	3.4431061596651	2.33561954235722	2.33561954235722	-3.22	237686.688391983	14.706242135859	5.87829416445109	2.6370072415966	132.150587097125	20.5241819887686	0	17.3168864444028	0	0	6.03111451233807	0	4.79453718407182	4.68180293514519	5.09868180830104	12.1327341369232	24.2654682738464	17.13997755761	19.7362958001713	14.2682630916719	28.4392884969377	0	9.78048474344623	0	0	25.2700511637236	42.4645694792313	0	11.4990236665678	20.5241819887686	16.2997862365904	11.4990236665678	0	30.0311943383394	0	0	0	42.4645694792313	0	10.9029249320811	0	91.4	6.03111451233807	4.79453718407182	0	0	28.5209734367027	5.3862242144648	11.7916004764227	31.375265815124	18.1991012053848	10.4154704123074	15.2073933847623	11.6272937261452	0	12.4572241906022	7.58019446834698	7.04583298347142	1.41433435745485	11.9585275437846	0	0	3.08325939686149	0.125	23	3	7	0	0	0	2	1	3	6	2	7	3	0	0	0	3	2.7159	88.1081	4.44977164694491
CHEMBL3114589	COc1ccc(NC2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)cc1	13.1585236451993	-0.564291619425548	13.1585236451993	0.151192890736541	0.892640407183774	363.413	342.245	363.147058152	138	0	0.228339308851941	-0.496765891734018	0.496765891734018	0.228339308851941	1	1.62962962962963	2.25925925925926	16.5102171387367	9.79126214210209	2.44548777636075	-2.40046197120741	2.39278695941006	-2.45188671592809	6.26466212235813	0.007496229141797	1.75803543199094	956.533000537764	19.1814337969452	15.5362523657486	15.5362523657486	12.8929786291882	8.91673844110583	8.91673844110583	7.43793517434997	7.43793517434997	4.96523425697291	4.96523425697291	3.71299309079145	3.71299309079145	-3.08	1389269.73635204	17.3396485541884	6.26690577472175	2.99006663792314	157.536649972994	14.7905145116064	11.3505626442676	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	24.2654682738464	38.1129426732277	23.2351108810036	18.7247429004948	19.0628002757437	17.2538761674134	0	0	0	31.9111876624389	12.4265861452839	70.9901089328123	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	30.3191790741391	4.73686295380005	0	40.9842733738449	59.8632059494183	0	0	0	64.63	5.60105081098369	9.58907436814364	0	23.367495593534	23.1208291363893	11.4368981079675	0	31.375265815124	38.1129426732277	5.31678860400633	9.4737259076001	11.1633992908392	0	26.1449347777576	3.4022904856387	1.53898168146455	0.544249197746899	14.0823198091094	0.5685014329806	3.8566431510876	1.61534684004201	0.272727272727273	27	1	5	1	1	2	2	0	2	5	1	5	3	0	0	0	4	4.0079	102.3147	6.25963731050576
CHEMBL3785297	COc1ccc(NCC(=O)N2N=C(C)CC2c2ccccc2O)cc1	12.6323600088183	-0.271882048860765	12.6323600088183	0.118258219954649	0.877397626191373	339.395	318.227	339.158291532	130	0	0.262030475038962	-0.507591132700691	0.507591132700691	0.262030475038962	1.28	2	2.68	16.465312679423	10.0105042994008	2.31694289736108	-2.22781656495503	2.34915569131224	-2.31837157466642	5.89592143411808	-0.130611649632689	1.69462530314803	786.756256285634	17.8111903089421	14.2685033525073	14.2685033525073	12.079718698119	8.10181693499887	8.10181693499887	5.93437469037511	5.93437469037511	4.14746473921172	4.14746473921172	2.86885233983862	2.86885233983862	-3.02	625705.390814978	16.8244276263024	7.25353485985767	3.73558822546694	146.281716414461	15.1601789526471	11.4990236665678	0	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	18.1991012053848	37.2555725419987	23.3833443920773	19.6963947763381	14.6379275327126	17.3062510068058	0	5.00891252395453	5.10140752573972	19.3863996517646	18.9713425511964	54.0943880393899	0	11.4990236665678	10.0536515578064	5.68738627468356	11.4990236665678	0	35.3888585981076	4.79453718407182	0	24.9498511434616	53.6323440734326	0	0	0	74.16	0	9.90106457891253	0	24.2432887976959	11.984273114623	17.1485831107382	5.00891252395453	19.2425316782008	43.3219396104603	10.4181961297461	4.73686295380005	5.11772365812753	0	12.6323600088183	19.0087750845178	2.40287482725975	0.787496092005853	14.1529202744924	0.616913849638417	2.00433834323445	1.60993119523877	0.263157894736842	25	2	6	0	1	1	2	0	2	5	2	6	5	0	0	0	3	3.1622	96.9035	4.28751866219808
CHEMBL458773	COc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1	5.20717086830831	0.590942644032922	5.20717086830831	0.590942644032922	0.311957324565129	382.427	364.283	382.154209196	142	0	0.168440127543501	-0.496765873073984	0.496765873073984	0.168440127543501	0.793103448275862	1.3448275862069	1.86206896551724	16.4652856629432	10.2845562453799	2.16340772329394	-2.04661504712273	2.18275476191063	-2.10299913287686	6.10597196401287	0.414623926069814	1.58770045823646	1174.17740544344	19.631181265251	15.6780923072393	15.6780923072393	14.2971576333333	9.18008096562084	9.18008096562084	6.5058336458399	6.5058336458399	4.61418116317814	4.61418116317814	3.133960760246	3.133960760246	-4.13	10719957.7552427	17.0014927864228	7.12162048943216	3.2942906486753	166.02528754702	14.7048199956945	5.74951183328391	17.3604939987706	0	0	0	5.42579139711039	9.96795704189442	5.10140752573972	0	24.2654682738464	48.5309365476929	0	34.8639866864261	4.73686295380005	33.4658741479193	0	19.9359140837888	5.10140752573972	0	12.5355889383879	84.4452138175392	0	5.74951183328391	10.1626543509104	5.68738627468356	5.74951183328391	0	32.7573966278371	0	0	11.6488089959999	77.8978123472791	0	22.066802870465	0	90.98	0	0	0	0	17.3604939987706	33.5037009784325	0	7.10979754127753	72.7964048215393	20.4951559647445	14.7048199956945	5.20717086830831	0	16.0480966974077	4.61881283068783	8.13743209447079	2.04801573766942	23.2997567929587	0	0	1.64071497849727	0.045454545454546	29	3	7	0	0	0	3	2	5	5	3	7	5	0	0	0	5	4.3123	114.4431	3.60205999132796
CHEMBL3289353	COc1ccc(Nc2cc(C)nc(SCc3nc4ccccc4[nH]3)n2)cc1	5.18777261321559	0.680663849638417	5.18777261321559	0.680663849638417	0.374454779718215	377.473	358.321	377.131031228	136	0	0.189675065857167	-0.496765888429235	0.496765888429235	0.189675065857167	1.03703703703704	1.85185185185185	2.62962962962963	32.1665550398203	10.2707580784678	2.07178752534411	-2.08550039225754	2.23710490074767	-1.985597633276	7.97908639891258	0.414631586257968	1.47327314086518	1028.61089659232	18.6396174336883	15.0613965713208	15.8778931522485	13.1910044834506	8.52643363604086	9.51203219569435	6.01996344845277	6.96246208931251	3.97252998608903	4.83107764113964	2.69904009405288	3.47301589068627	-3.06	2386270.40417336	17.3586437567274	7.67135369805389	4.19970551164875	160.976704208884	15.0376300787536	17.3917791091189	5.15643648182071	0	0	0	0	14.9519355628416	0	0	23.8946190863143	43.3219396104603	17.4476813379936	23.8960525832568	4.73686295380005	34.3005354371422	0	19.9359140837888	0	17.8330272882581	12.4265861452839	66.1156361090029	0	5.74951183328391	10.0536515578064	11.5052490525186	5.74951183328391	11.7618849493911	27.0457116250664	5.75285360674679	6.92373719969062	11.5183324928484	59.7537400979752	0	11.0334014352325	0	75.72	0	0	0	0	10.9092900885675	39.8064948138834	0	18.8716824906686	61.5210408158451	25.2527026877952	4.73686295380005	5.18777261321559	1.55774605681983	17.0582601224287	4.02700546075231	3.87082956098468	3.1781082451956	17.6680410096073	0	1.96441460380448	1.65448899385817	0.15	27	2	6	0	0	0	2	2	4	6	2	7	6	0	0	0	4	4.70582	108.7004	4.1714045436283
CHEMBL1927620	COc1ccc(Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1	13.156607655612	-0.250989892743139	13.156607655612	0.230728160502275	0.650842119220325	389.455	366.271	389.173941596	148	0	0.261008673868669	-0.496765888472968	0.496765888472968	0.261008673868669	0.931034482758621	1.6551724137931	2.3448275862069	16.4653088657472	9.93014866913766	2.32434904662639	-2.28261665933271	2.33458792160282	-2.43216255471647	6.25554274148754	0.060095389743798	1.7443281254135	1090.4684123973	20.543241116511	16.7295380474712	16.7295380474712	13.9735655482363	9.46480172397467	9.46480172397467	7.34621298633525	7.34621298633525	5.07750325278607	5.07750325278607	3.57410443008955	3.57410443008955	-3.38	4103343.16701215	18.9590234504906	7.56172613567324	3.54396403882309	169.225044458152	14.9535612886569	5.74951183328391	0	0	11.814359458703	0	14.4889840989941	0	0	0	12.1327341369232	61.9461376590504	35.4139610673541	12.6732490329745	14.3259373219437	33.9615804369997	0	9.79981946170096	0	0	39.6114429224634	65.7242065995485	0	5.74951183328391	10.0536515578064	11.3747725493671	5.74951183328391	0	55.908833238861	0	0	20.7159773515376	54.5973036161545	0	10.7724484289296	0	61.88	0	9.58907436814364	0	11.814359458703	24.2164157952191	27.8967328115806	4.89990973085048	13.1761646097391	67.5261902438977	5.31678860400633	4.73686295380005	5.19666887583922	0	29.3764090722507	4.934544797985	2.80712971704088	0.295152713232551	16.9444967424017	0	0.975405841028101	5.47019224022186	0.217391304347826	29	1	6	0	1	1	3	0	3	5	1	6	6	0	0	0	4	3.7496	114.1457	5.79048498545737
CHEMBL211782	COc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1	12.2228933610481	-0.089012188208617	12.2228933610481	0.089012188208617	0.577439925336	284.275	272.179	284.090940244	106	0	0.465312746819411	-0.739353812348373	0.739353812348373	0.465312746819411	1	1.66666666666667	2.33333333333333	16.5028162573503	10.2748558135167	2.19382993444509	-2.09376473176462	2.170337457869	-2.43200967636322	5.67425906926681	-0.67157837859625	2.01579628216236	790.076153816447	14.8196264773794	11.1851878114085	11.1851878114085	10.1858718480016	6.22066547260137	6.22066547260137	4.33313700857762	4.33313700857762	3.03069040765225	3.03069040765225	1.97148823240305	1.97148823240305	-3.09	82307.9718912021	12.9193386083685	5.12138922652763	2.36012735683602	119.742396372591	15.1513690033546	5.74951183328391	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	12.1327341369232	30.331835342308	10.9114779977217	12.7971838159611	14.3123815249663	22.6691269909026	0	5.09868180830104	0	0	12.4265861452839	58.9454425972475	0	5.74951183328391	19.6291701289727	11.6357255556701	5.74951183328391	0	12.2084793495786	0	10.4145060495546	0	48.5309365476929	0	11.0334014352325	0	88.03	0	10.4145060495546	0	16.981740716219	21.0124166791338	0	0	55.6407340889704	0	10.4154704123074	4.73686295380005	5.64666411048401	0	0.426180555555556	30.5860153780036	1.09210529286197	0.606274426564831	13.4073728606584	0	0	1.56872070920502	0.071428571428572	21	1	7	0	0	0	2	1	3	5	1	7	3	0	0	0	3	1.2538	75.9397	4.92081875395238
CHEMBL2323952	COc1ccc(Nc2n[nH]c3c2Cc2ccccc2-3)cc1	5.17111524742026	0.847418362661869	5.17111524742026	0.847418362661869	0.599589024532509	277.327	262.207	277.1215121	104	0	0.155874673942464	-0.49676588842913	0.49676588842913	0.155874673942464	1.0952380952381	1.9047619047619	2.71428571428571	16.4652722714365	10.1147962999723	2.23377272997247	-2.05649672333991	2.38618278240288	-1.94358887142132	5.79098242868204	0.414632353866159	1.64643862954172	790.049836340988	14.2338400397525	11.6813708206674	11.6813708206674	10.3476678905501	6.91541028661785	6.91541028661785	5.113192276826	5.113192276826	3.87381953562898	3.87381953562898	2.78332458364903	2.78332458364903	-2.75	160225.572592402	12.0260553633218	4.6644	1.95925795915876	122.330313990369	10.0536515578064	5.74951183328391	5.81786277783503	0	0	0	5.09868180830104	0	5.09868180830104	0	24.2654682738464	29.8289197655434	23.2351108810036	12.803725536126	4.73686295380005	11.5052490525186	0	10.1973636166021	0	6.42082162292601	12.4265861452839	59.6578395310869	0	17.0068913198294	10.0536515578064	11.5052490525186	5.74951183328391	0	17.3071611578796	6.42082162292601	0	11.126902983394	48.5309365476929	0	11.2573794865455	0	49.94	0	0	0	0	0	29.369510503577	16.690354475091	7.10979754127753	24.2654682738464	39.7796204944549	4.73686295380005	5.17111524742026	0	0	10.9277366780045	5.95499785896656	1.74220247074955	16.2865439178426	0.917157423154447	0	1.66691307052869	0.117647058823529	21	2	4	1	0	1	2	1	3	3	2	4	3	0	0	0	4	3.7331	83.1064	4.54060751224077
CHEMBL4476622	COc1ccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)cc1	6.12805545057529	0.418344146300496	6.12805545057529	0.418344146300496	0.668785589091228	316.752	303.648	316.083936716	112	0	0.228822019539045	-0.49676588842916	0.49676588842916	0.228822019539045	1.09090909090909	1.90909090909091	2.59090909090909	35.4956917550189	10.2746329602727	2.06711659617419	-2.09482901021557	2.2521719448673	-2.00633202919544	6.32469020423453	0.414632237482782	1.79316336463149	744.534446084285	15.3635965517494	11.6693054343003	12.4252343803188	10.7415147406675	6.43824738611982	6.81621185912905	4.35563275819171	4.76283288493231	2.85122732651356	3.12782387753358	1.77443171222794	1.91272998773795	-2.8	180203.457226455	14.1505161979352	6.31484331018953	3.26191467221644	131.263627401885	15.3704401618127	10.7721451470252	5.81786277783503	5.94833928098649	0	0	5.09868180830104	4.98397852094721	10.0826603292482	0	11.6009398902325	24.2654682738464	11.8842298462966	25.1908709591873	4.73686295380005	34.7419144984212	0	20.1653206584965	0	0	17.7433747492902	47.878632302427	0	5.74951183328391	15.3704401618127	23.1409746081887	5.74951183328391	11.6009398902325	27.275118199774	0	0	0	42.8559989886857	5.02263331374133	0	0	87.75	0	0	0	0	16.7888353725629	17.124284382651	6.19684357161308	19.5034846845037	24.2654682738464	30.7988978665092	16.3378028440326	5.12261934698315	6.12805545057529	8.47381353583419	13.1377843448604	1.60498243966498	1.70489631680649	7.44942645074048	4.86697584872639	0	1.62255737691975	0.071428571428572	22	3	7	0	0	0	1	2	3	6	3	8	5	0	0	0	3	3.3489	85.1891	5.63827216398241
CHEMBL4545463	COc1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)c(OC)c1	12.7904704928518	-4.35097874920367	12.7904704928518	0.432315792823098	0.239066222352976	471.504	451.344	471.12283254	170	0	0.415909844904249	-0.496622024986718	0.496622024986718	0.415909844904249	0.909090909090909	1.66666666666667	2.36363636363636	32.1665554562276	10.1422080180569	2.2943442876922	-2.14086287352987	2.34390695196332	-2.03937386483261	7.9792624079587	-0.137137278202771	1.60651636632802	1264.26708053794	23.4240744840645	17.8110252236916	18.6275218046194	15.8678545062452	9.91922278827349	10.904821347927	7.04650849132774	7.98900713218748	4.89367430034168	5.81211827655463	3.18230677580792	3.98925768899739	-3.46	27390002.2868043	22.7239241684104	9.57774975757191	5.30812109596513	192.522989359605	14.7905145116064	17.3168864444028	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	36.0273532232376	41.9616539024667	17.2054448896732	30.9871335665519	22.6449710506246	34.1700589339908	0	9.96795704189442	0	17.085588606011	19.5363836865614	77.8569407364717	0	11.4990236665678	14.7905145116064	24.676494195543	11.4990236665678	11.7618849493911	24.1875521244495	11.9291521241903	0	11.126902983394	71.8864742348984	0	10.9029249320811	0	56.27	11.7397500091405	13.1712451430245	0	0	33.9135628076539	28.5991105607013	23.8946190863143	20.2859621510167	36.3982024107697	15.2847456459007	9.4737259076001	49.0934751865836	1.34773941681815	9.25993716584175	4.6417414636947	1.53468712564941	2.28668501725103	18.1139482486029	-4.35097874920367	0	3.15609845809548	0.166666666666667	33	1	5	0	0	0	3	1	4	6	1	9	7	0	0	0	4	6.7017	123.3717	4.48838397943086
CHEMBL4587863	COc1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1	12.7453323125797	-4.33813821062138	12.7453323125797	0.456798817514456	0.266704200520687	441.478	423.334	441.112267856	158	0	0.415909844904249	-0.496765888429204	0.496765888429204	0.415909844904249	0.903225806451613	1.61290322580645	2.29032258064516	32.1665553028078	10.1422089098465	2.29410811014742	-2.11367461941736	2.31236120589186	-2.03895199928936	7.97926078462341	-0.137136738673402	1.56336659765726	1179.5293118845	21.8467242148749	16.4801272024174	17.2966237833451	14.9191661012614	9.39018368591103	10.3757822455645	6.70879600868727	7.65129464954701	4.58466776528009	5.50311174149304	2.96403175970783	3.7709826728973	-3.26	11034119.4958492	20.9904397069213	8.85088154696614	5.08372594681117	181.044502015702	10.0536515578064	11.5673746111189	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	36.0273532232376	54.0943880393899	16.8264640958951	18.1899497505908	17.9081080968245	34.1700589339908	0	9.96795704189442	0	17.085588606011	12.4265861452839	83.9233078049333	0	5.74951183328391	10.0536515578064	24.676494195543	5.74951183328391	11.7618849493911	17.077754583172	11.9291521241903	0	11.126902983394	77.9528413033601	0	10.9029249320811	0	47.04	11.7397500091405	13.1712451430245	0	0	16.7271528664025	40.0360086686687	23.8946190863143	7.10979754127753	48.5309365476929	15.2847456459007	4.73686295380005	43.4255398006689	1.36903597556511	9.22874865803122	4.72496378039916	1.73646178903614	1.87028764464747	20.2881312269958	-4.33813821062138	0	1.61163600194426	0.130434782608696	31	1	4	0	0	0	3	1	4	5	1	8	6	0	0	0	4	6.6931	116.8197	4.77728352885242
CHEMBL4447068	COc1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1OC	12.7851531647359	-4.34936721784927	12.7851531647359	0.436781812446946	0.239066222352976	471.504	451.344	471.12283254	170	0	0.415909844904249	-0.492867535147438	0.492867535147438	0.415909844904249	0.878787878787879	1.60606060606061	2.3030303030303	32.1665554562286	10.1422084087179	2.29429257824916	-2.13062838680559	2.33633536865262	-2.03908090610697	7.97926229161557	-0.137137241120855	1.5906378739214	1264.26708053794	23.4240744840645	17.8110252236916	18.6275218046194	15.8678545062452	9.91922278827349	10.904821347927	7.05005700104336	7.99255564190309	4.87818965676727	5.79663363298022	3.20365847933648	4.01060939252595	-3.46	27218887.3673237	22.7239241684104	9.57774975757191	5.30812109596513	192.522989359605	14.7905145116064	5.81786277783503	16.6554601483885	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	36.0273532232376	41.9616539024667	22.8928311643568	25.2997472918683	22.6449710506246	34.1700589339908	0	9.96795704189442	0	17.085588606011	19.5363836865614	77.8569407364717	0	11.4990236665678	14.7905145116064	24.676494195543	11.4990236665678	11.7618849493911	24.1875521244495	11.9291521241903	0	11.126902983394	71.8864742348984	0	10.9029249320811	0	56.27	11.7397500091405	13.1712451430245	0	0	28.2261765329703	34.2864968353848	23.8946190863143	20.2859621510167	36.3982024107697	15.2847456459007	9.4737259076001	49.0124922739251	1.35200151054453	9.25246432948499	4.66036362397857	1.59662798780086	2.24593444084937	18.1731745825664	-4.34936721784927	0	3.13964180203278	0.166666666666667	33	1	5	0	0	0	3	1	4	6	1	9	7	0	0	0	4	6.7017	123.3717	4.85139734519391
CHEMBL518405	COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1	6.12181203811636	0.505257960367088	6.12181203811636	0.505257960367088	0.473151096120972	357.417	338.265	357.158960228	134	0	0.157268209363783	-0.496765888429122	0.496765888429122	0.157268209363783	0.888888888888889	1.62962962962963	2.33333333333333	16.4652785958691	10.1125033283751	2.13411900683052	-2.13489719318446	2.31820111290679	-2.02292282478359	5.93389932875903	0.414632418067715	1.87365009424394	1095.03097426304	18.8027541405048	14.8082289809289	14.8082289809289	13.1353615907848	8.47090124183347	8.47090124183347	6.11821148190889	6.11821148190889	4.22176007540017	4.22176007540017	2.90441458600384	2.90441458600384	-3.8	1902299.16597084	16.6567915622633	6.83750993667937	3.32441097458933	156.37468294679	21.5209865121307	16.9601405457486	5.81786277783503	0	0	0	0	9.96795704189442	0	0	30.331835342308	36.3982024107697	16.9382240410641	18.3138845335774	4.73686295380005	33.9134230371182	0	9.96795704189442	0	0	23.8939210996082	66.7300377530777	0	17.0068913198294	21.5209865121307	22.8800216018857	5.74951183328391	0	17.077754583172	0	0	0	66.7300377530777	0	22.290780921778	0	99.08	0	0	0	0	28.2260367624347	22.6942775945129	0	19.2425316782008	54.5973036161545	5.31678860400633	26.1721549500188	5.21291004727062	0	9.53193460254472	3.34258219954649	16.9115448703156	1.41466892825389	20.9479067785669	0	0	1.63845257350176	0.047619047619048	27	5	6	0	0	0	3	1	4	6	3	6	4	0	0	0	4	4.2134	110.0755	4.68000002720016
CHEMBL464503	COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC	6.14316649174354	0.488285032434564	6.14316649174354	0.488285032434564	0.439926164108326	387.443	366.275	387.169524912	146	0	0.162284204692284	-0.492867535147352	0.492867535147352	0.162284204692284	0.827586206896552	1.58620689655172	2.31034482758621	16.507811289934	10.1118295304564	2.14404245691962	-2.1466035041612	2.34515940419178	-2.02706572713387	5.93449407861621	0.354946565965297	1.87749925943247	1178.90156339583	20.3801044096945	16.1391270022032	16.1391270022032	14.0840499957686	8.99994034419593	8.99994034419593	6.45947247426497	6.45947247426497	4.51528196688735	4.51528196688735	3.14404130563249	3.14404130563249	-4	4705118.74433867	18.3673469387755	7.55264723378941	3.5752539242844	167.853170290694	26.2578494659308	11.2106287124647	17.3168864444028	0	0	0	0	9.96795704189442	0	0	30.331835342308	24.2654682738464	23.0045911095257	25.4236820748549	9.4737259076001	33.9134230371182	0	9.96795704189442	0	0	31.0037186408858	60.6636706846161	0	22.7564031531133	26.2578494659308	22.8800216018857	11.4990236665678	0	24.1875521244495	0	0	0	60.6636706846161	0	22.290780921778	0	108.31	0	0	0	0	45.4189884238509	11.2508377663806	0	26.3523292194783	48.5309365476929	5.31678860400633	30.9090179038189	10.7070181542544	0	9.55795068027211	3.33730442176871	16.7233888299941	1.84110542569237	18.8049624075219	0	0	3.19493674716306	0.090909090909091	29	5	7	0	0	0	3	1	4	7	3	7	5	0	0	0	4	4.222	116.6275	4.84999985999113
CHEMBL1835362	COc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)cc1	13.322457413151	-3.89241513657932	13.322457413151	0.130240273578567	0.443423459410808	470.348	454.22	469.009574472	146	0	0.227122951003553	-0.496765888429094	0.496765888429094	0.227122951003553	0.862068965517241	1.48275862068966	2.10344827586207	79.9187312724564	10.2638185276789	2.25208399354381	-2.12735714495899	2.29793100710195	-2.09996734826386	9.10300143830726	0.414629431682039	1.86234838971299	1275.0715395787	20.4325106525018	15.3335880561401	17.7360811761825	13.9686949241181	8.65744816627898	10.9336096834307	6.17693897334052	8.95759092937679	4.26979992091189	6.48495668993247	2.78910067517308	4.34082698438085	-2.97	4420329.61420883	19.3509279388244	7.8059488121745	3.94224475838898	176.187847540193	10.0536515578064	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	28.0626780348726	60.6636706846161	10.160105790516	23.0386824520278	13.154659938129	48.305847522118	0	9.96795704189442	0	9.92144345418702	12.4265861452839	77.2691243373717	0	5.74951183328391	10.0536515578064	11.5052490525186	5.74951183328391	15.9299438979493	25.4955515675009	9.8372531364175	0	0	87.1905677915588	0	11.0334014352325	0	81.18	9.8372531364175	8.41779698432894	0	15.739306232022	22.4702995432	4.47271951583241	12.1327341369232	61.707101157432	6.06636706846161	31.2146895438501	4.73686295380005	32.6014130085383	3.32604614819938	9.09699728129314	2.95539472579155	1.7679376288828	0.860776590933518	20.700380630239	0	0	-2.3089460138777	0.047619047619048	29	1	6	0	0	0	3	1	4	6	1	8	5	0	0	0	4	4.9773	115.4085	5.95467702121334
CHEMBL1835371	COc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc1	13.2688445194571	-4.03824846991266	13.2688445194571	0.068275890475565	0.493626788869023	409.442	393.314	409.089640592	146	0	0.227125115524654	-0.496765888429094	0.496765888429094	0.227125115524654	0.862068965517241	1.48275862068966	2.10344827586207	32.2279267625518	10.2638089776827	2.25305764272918	-2.12671551012401	2.293365557135	-2.10095673831721	7.91165241995283	0.414629150049188	1.86234838971299	1275.0715395787	20.4325106525018	15.3335880561401	16.1500846370678	13.9686949241181	8.65744816627898	10.1406114138734	6.17693897334052	8.0419154005851	4.26979992091189	5.95629117689423	2.78910067517308	4.07649422786173	-3.52	4420329.61420883	18.8253162479485	7.47891474352836	3.74429888293723	166.485835337478	10.0536515578064	11.5667326743298	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	60.6636706846161	5.68738627468356	23.0386824520278	17.5450749858038	32.3759036241686	0	9.96795704189442	0	9.92144345418702	12.4265861452839	78.6136256625852	0	5.74951183328391	10.0536515578064	15.8956641001934	5.74951183328391	0	25.4955515675009	9.8372531364175	5.8172208410459	0	82.7178482757264	0	11.0334014352325	0	81.18	15.6544739774634	12.8082120320038	0	15.739306232022	22.4702995432	12.1327341369232	12.1327341369232	55.6407340889704	0	15.2847456459007	4.73686295380005	44.8397166831336	0	8.74015121647833	2.78343705383388	1.59812281406798	0.22464966846646	18.5420352445641	0	0	-2.47811268054436	0.047619047619048	29	1	6	0	0	0	3	1	4	6	1	8	5	0	0	0	4	4.3539	107.6665	5.36351210364663
CHEMBL1835271	COc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(OC)cc2)cc1	13.385276290702	-3.93535731345007	13.385276290702	0.102464850265175	0.498299260227714	421.478	402.326	421.109627088	152	0	0.22712623863348	-0.496767127974666	0.496767127974666	0.22712623863348	0.733333333333333	1.26666666666667	1.83333333333333	32.2279268201146	10.2637966697967	2.25359895901788	-2.12899451089811	2.2998016924808	-2.10061718401158	7.91166049148729	0.414127833779809	1.84133812192956	1288.53072184871	21.1396174336883	16.3638718735947	17.1803684545225	14.5066997265789	9.08083836547017	10.5640016130646	6.39854748873198	8.26352391597655	4.51559678712562	6.20208804310796	2.93023074157014	4.21762429425879	-3.65	7691388.36503451	19.6571402244543	7.99830002833619	3.76904470573874	173.798787278455	14.7905145116064	11.4990236665678	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	12.1327341369232	60.6636706846161	5.68738627468356	30.1484799933054	17.891522891929	32.3759036241686	0	9.96795704189442	0	9.92144345418702	19.5363836865614	72.7964048215393	0	11.4990236665678	14.7905145116064	11.5052490525186	11.4990236665678	0	32.6053491087784	9.8372531364175	0	0	82.7178482757264	0	11.0334014352325	0	90.41	9.8372531364175	8.41779698432894	0	15.739306232022	28.2198113764839	0	19.2425316782008	61.707101157432	6.06636706846161	15.2847456459007	9.4737259076001	37.0618673989263	0	9.05910569178697	2.93062101074998	1.73483539441692	1.40373644375478	20.3920455751426	0	0	-0.832211514777577	0.090909090909091	30	1	7	0	0	0	3	1	4	7	1	8	6	0	0	0	4	4.2234	114.2605	5.05998184499234
CHEMBL1835251	COc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc1	13.2264634600141	-3.85482254398673	13.2264634600141	0.117390689300412	0.548696853813012	391.452	374.316	391.099062404	140	0	0.227121627382795	-0.496765888429094	0.496765888429094	0.227121627382795	0.785714285714286	1.39285714285714	2.03571428571429	32.2279266417083	10.2638195753973	2.24935987449025	-2.12596977964402	2.29087228806902	-2.09922844342489	7.91164991184038	0.414629441575037	1.86957470085176	1224.97799656433	19.5622671644987	15.0329738523205	15.8494704332482	13.5748480740008	8.55778232725141	10.0409455748458	6.03607135229416	7.90104777953873	4.1993673187977	5.88585857478005	2.77499924157282	4.08344487103719	-3.45	3137570.08829203	17.9386647277183	7.28286545510939	3.3936962508132	162.320299934551	10.0536515578064	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	48.5309365476929	5.68738627468356	23.0386824520278	13.154659938129	32.3759036241686	0	9.96795704189442	0	9.92144345418702	12.4265861452839	78.8627718900009	0	5.74951183328391	10.0536515578064	11.5052490525186	5.74951183328391	0	25.4955515675009	9.8372531364175	0	0	88.784215344188	0	11.0334014352325	0	81.18	9.8372531364175	8.41779698432894	0	15.739306232022	22.4702995432	0	0	79.9062023628169	6.06636706846161	15.2847456459007	4.73686295380005	31.6141567687743	0	9.10049355711829	2.96612239648946	1.78953999513794	0.874996394773857	22.5077449892634	0	0	-2.26972076822388	0.047619047619048	28	1	6	0	0	0	3	1	4	6	1	7	5	0	0	0	4	4.2148	107.7085	5.82102305270683
CHEMBL3819461	COc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1	5.15385219088897	0.513477786176199	5.15385219088897	0.513477786176199	0.514400746727516	332.367	316.239	332.138559132	124	0	0.228632525256241	-0.496765888383737	0.496765888383737	0.228632525256241	0.96	1.8	2.64	16.4652797364651	10.2125388275612	2.02853253916201	-2.08776008369326	2.21583697942225	-1.99915804188811	5.8222399276004	0.414630876034207	1.51437622339695	995.812485591742	17.0622671644987	13.52339176886	13.52339176886	12.2971576333333	7.7432820854715	7.7432820854715	5.4160213843041	5.4160213843041	3.71434858954447	3.71434858954447	2.46034696346602	2.46034696346602	-3.61	1061070.21696866	14.9493267863798	6.48199202382469	3.34703550065548	143.642025706738	15.3704401618127	11.5673746111189	0	5.94833928098649	0	0	5.09868180830104	4.98397852094721	10.0826603292482	0	0	48.5309365476929	22.957840335445	18.8233418305069	4.73686295380005	34.0438995402697	0	20.1653206584965	0	0	17.7433747492902	60.924623690919	0	5.74951183328391	15.3704401618127	23.1409746081887	5.74951183328391	0	27.275118199774	0	0	0	60.924623690919	0	10.9029249320811	0	87.75	0	0	0	0	11.7662020588215	28.0272093147321	0	19.5034846845037	48.5309365476929	30.7988978665092	4.73686295380005	5.15385219088897	0	8.73768610376249	14.4474652857842	2.81561402826103	2.01846032687615	15.3583760285124	3.49476480911234	0	1.64044789346906	0.055555555555556	25	3	7	0	0	0	2	2	4	6	3	7	5	0	0	0	4	3.8487	97.6851	5.65560772631489
CHEMBL1761343	COc1ccc(Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)s2)cc1	5.38911127916629	0.541524648749612	5.38911127916629	0.541524648749612	0.671163121150205	373.434	354.282	373.109627088	136	0	0.209923020291389	-0.496765888406076	0.496765888406076	0.209923020291389	0.807692307692308	1.46153846153846	2	32.1335843892958	10.1616739987426	2.16205763418856	-2.12518583196226	2.41761384822889	-1.95149602308614	7.18065355474989	0.324417091715997	1.86520120334312	855.392760938005	18.5182970901287	14.899770258457	15.7162668393847	12.6768963530957	7.73101937217217	8.5475159530999	5.17988379866147	6.15740460602738	3.67796582418012	4.56572780444414	2.39278647922765	3.14381318058634	-3	1168398.92066237	17.8112	7.92	3.64583333333333	155.057515891556	24.2642404192065	10.7571355301367	11.4990236665678	10.8810703131232	0	0	0	0	0	10.1973636166021	11.3367858779347	36.3982024107697	11.2508377663806	28.4391901651101	18.9474518152002	22.1557306324576	0	10.1973636166021	0	0	33.7559787691165	36.3982024107697	0	33.5691225216854	24.2642404192065	10.8189447545229	22.9980473331356	11.3367858779347	38.6365537817122	0	0	0	36.3982024107697	0	10.5710751885498	0	74.73	0	0	0	0	22.380093979691	22.0079732965172	11.3367858779347	28.4391901651101	36.3982024107697	15.5141522206084	18.9474518152002	21.2819832006163	1.42609455047451	0	13.0925263500462	1.73441939146845	2.48074028094449	11.2814544009115	0	0	6.36944849220522	0.222222222222222	26	1	7	0	0	0	2	1	3	8	1	8	7	0	0	0	3	3.9831	101.2777	4.83863199776503
CHEMBL4643767	COc1ccc(Nc2nnc(Cl)c(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1	6.16444716597825	0.110215411909586	6.16444716597825	0.110215411909586	0.561732224856297	417.853	397.693	417.1203818	152	0	0.248764709977823	-0.49676588838364	0.49676588838364	0.248764709977823	0.758620689655172	1.41379310344828	1.96551724137931	35.4956972375774	10.22118094947	2.15055059023354	-2.14983370440826	2.4044573113226	-2.04244669607468	6.31282151395839	0.324482848198681	1.8623225549583	959.828671354212	20.8027541405048	16.3167000365023	17.0726289825208	14.0707432032131	8.45896691371288	8.83693138672211	5.66734353420364	6.02535662165395	3.91925423181041	4.17385367013741	2.53891153886401	2.66621125802751	-3.46	3614095.37559438	20.2787946706158	9.15512028694468	4.69346467339133	172.489929012581	29.5810290232129	5.74951183328391	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	11.6009398902325	24.2654682738464	23.5075066862903	28.4391901651101	18.9474518152002	34.7419144984212	0	15.1813421375493	0	0	39.0727673731228	41.5513122276625	0	22.9980473331356	29.5810290232129	23.1409746081887	22.9980473331356	11.6009398902325	43.6205323026594	0	0	0	36.3982024107697	5.15310981689279	0	0	99.65	0	0	0	11.1014490978793	28.7537845523703	11.4368981079675	21.3293926238326	19.2425316782008	24.2654682738464	25.8149193455619	30.5483917054327	21.195041504013	6.16444716597825	4.38710774124465	14.1786762630774	1.39440358716694	2.79108736211023	10.7782130734444	0	0	6.22213441407623	0.210526315789474	29	2	9	0	0	0	2	1	3	9	2	10	8	0	0	0	3	4.0466	110.4944	4.87063240427701
CHEMBL2296448	COc1ccc(Nn2c(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)nc(C)c2C)cc1	12.5540226794764	-0.146935444772746	12.5540226794764	0.146935444772746	0.29402399765163	500.049	477.873	499.090344624	170	0	0.236132697117956	-0.496765873136437	0.496765873136437	0.236132697117956	1.12121212121212	1.84848484848485	2.54545454545455	35.4956926818359	10.1651749551768	2.14902612114103	-2.12802396461451	2.26897044979851	-2.1609161103893	7.99380869249499	-0.113361842665423	1.38972930582418	1253.10483375633	23.3716682412572	18.2558576252577	20.6447797331316	15.9230552910195	10.0383150224163	12.2815308663339	7.1225562430428	9.35959351623253	4.86745920986969	6.81574302530615	2.97262623704568	4.67999255841309	-3.01	37201319.4345285	23.1583847723703	10.2859195268281	5.67723298992862	204.697491418835	10.0536515578064	5.74951183328391	10.28799496166	5.90717972935151	0	0	10.2203285811822	14.6440594827898	0	11.3367858779347	35.4955589765469	50.2456768101509	15.9661475759042	35.6318214072533	9.53140013787187	51.4257352014328	0	14.6440594827898	0	19.003910881202	23.605231149141	70.321488621597	0	17.0068913198294	15.4794429549168	10.8189447545229	5.74951183328391	34.6996107175584	33.4138903601656	4.79453718407182	13.8474743993812	11.3878559896969	59.0674357999795	5.02263331374133	11.2573794865455	0	81.07	0	4.79453718407182	0	11.6600333360983	15.3106282754014	34.0821335842098	23.0986708273258	7.10979754127753	72.4345761584354	20.7105370430111	16.3378028440326	7.09697531612903	8.68510867008659	21.6605623665525	6.70414176666534	7.8391593662954	0.841510033718521	15.0553044461419	0	3.92695844824768	1.63472403060745	0.173913043478261	33	2	7	0	0	0	2	2	4	8	2	10	8	0	0	0	4	5.89144	135.6294	5.57675412606319
CHEMBL3409214	COc1ccc(O)c(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1	12.1138214128244	-0.244470715755438	12.1138214128244	0.063385853790311	0.714072273560867	370.401	348.225	370.141638424	142	0	0.202798264219217	-0.507329728740231	0.507329728740231	0.202798264219217	0.851851851851852	1.48148148148148	2.03703703703704	16.5302188276631	10.1123779615744	2.11617367717235	-2.12254202488398	2.38031792696625	-1.95333714653772	6.0425595586094	-0.109842555634053	2.19248398113843	841.965820920566	19.8111903089421	15.6846074705259	15.6846074705259	13.0151003105473	8.09132230090285	8.09132230090285	5.45245503470596	5.45245503470596	3.78896275282057	3.78896275282057	2.39648749997132	2.39648749997132	-3.41	981340.108726228	19.9087203029232	9.33257541136878	5.04028606831441	157.803707061029	24.0539792100409	11.4990236665678	17.2822686129328	5.74951183328391	0	0	4.79453718407182	0	0	0	6.07602010683388	54.1233471545067	5.563451491697	28.4391901651101	28.8485163941127	17.9352851600327	0	0	0	0	28.4391901651101	53.6107785393698	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	4.79453718407182	0	11.126902983394	42.4838755559758	0	12.1520402136678	0	74.22	0	9.90106457891253	0	11.5327567796488	28.5614988248326	5.563451491697	52.7336175540734	30.3414883806803	0	0	18.9474518152002	20.9551765963722	0	12.1138214128244	9.84024099259891	1.20774400146244	1.89421548677983	8.26495885763451	5.94413908310238	0	6.1130369025587	0.190476190476191	27	1	6	0	0	0	2	0	2	6	1	6	8	0	0	0	2	3.7223	103.8318	4.39924485036038
CHEMBL3409212	COc1ccc(O)c(/C=C/C(=O)/C=C/c2ccc(C)c(C)c2)c1	11.920830420131	-0.147733371126228	11.920830420131	0.104619412707436	0.837063945596913	308.377	288.217	308.1412445	118	0	0.178180232736751	-0.507329728740231	0.507329728740231	0.178180232736751	1	1.73913043478261	2.43478260869565	16.4654159022404	10.0575758917455	2.00324033347094	-2.02472496992277	2.23518265781859	-1.87228892815963	6.04174824128801	-0.10984115041495	2.09161283454927	770.45140820589	16.8196264773794	13.5372128683239	13.5372128683239	10.9904023006419	7.3375383271488	7.3375383271488	5.33747808337634	5.33747808337634	3.63287097629236	3.63287097629236	2.06718239612709	2.06718239612709	-2.81	133936.036598448	16.5586282073182	7.45198861788561	4.5791850524264	136.098129258112	9.84339034864076	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2751213122187	66.9649904003587	5.563451491697	7.10979754127753	14.6379275327126	17.9352851600327	0	0	0	13.8474743993812	7.10979754127753	70.8040485912254	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	17.9995698824832	4.79453718407182	13.8474743993812	22.253805966788	48.5502426244374	0	12.1520402136678	0	46.53	0	9.90106457891253	0	11.5327567796488	11.3129633249809	5.563451491697	29.3453102655234	31.3945718918685	25.1228384050755	6.92373719969062	4.73686295380005	5.0988908370739	0	11.920830420131	9.77167202549098	3.93951328819787	0.582415353331174	10.9149009368468	6.29100416246746	4.09453484049097	1.55290480263653	0.15	23	1	3	0	0	0	2	0	2	3	1	3	5	0	0	0	2	4.31334	93.6498	4.34179774661299
CHEMBL3409213	COc1ccc(O)c(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)c1	11.9906027966742	-0.211106675694969	11.9906027966742	0.077518850423307	0.778458774056454	340.375	320.215	340.13107374	130	0	0.178180249375808	-0.507329728740231	0.507329728740231	0.178180249375808	0.88	1.6	2.28	16.508043001122	10.1187194784273	2.03193772654262	-2.06926312605762	2.2776070515798	-1.90659581384487	6.04204012031306	-0.10984181580991	2.10452782024176	805.728966432608	18.2338400397525	14.3537094492517	14.3537094492517	12.0664119055635	7.56228319854038	7.56228319854038	5.10820251027802	5.10820251027802	3.5095027570682	3.5095027570682	2.15537723555639	2.15537723555639	-3.21	396381.48990248	18.1333297245719	8.58868549755222	4.87829984047602	146.325219717126	19.3171162562409	11.4990236665678	17.2822686129328	0	0	0	4.79453718407182	0	0	0	12.1423871752955	54.1233471545067	5.563451491697	21.3293926238326	24.1116534403127	17.9352851600327	0	0	0	0	21.3293926238326	59.6771456078314	0	22.9980473331356	14.2105888614001	0	22.9980473331356	0	32.2191649650383	4.79453718407182	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	64.99	0	9.90106457891253	0	11.5327567796488	22.8119869915487	5.563451491697	25.3282048234069	50.6371035700693	6.06636706846161	0	14.2105888614001	15.496587114481	0	11.9906027966742	9.79645642149791	1.31559655902459	1.68500974584707	10.1816830354508	6.04158404719913	0	4.65914694649196	0.15	25	1	5	0	0	0	2	0	2	5	1	5	7	0	0	0	2	3.7137	97.2798	4.50003813440381
CHEMBL1097731	COc1ccc(O)c2c1C(=O)C(CCC=C(C)C)=CC2=O	12.5376398337113	-0.353518518518518	12.5376398337113	0.032698307718149	0.860957504468705	286.327	268.183	286.120509056	110	0	0.193278798278173	-0.507154590683875	0.507154590683875	0.193278798278173	1.23809523809524	1.95238095238095	2.57142857142857	16.4662733942509	9.85994851789875	2.30398765935206	-2.18004144746316	2.35638634664436	-2.17991755816163	6.26160841597778	0.097620085121615	2.41394540852494	661.612835643738	15.5685496218228	12.3955731060231	12.3955731060231	9.95159616038172	6.78273821127417	6.78273821127417	5.22004909920519	5.22004909920519	3.40173017983574	3.40173017983574	2.37607903553968	2.37607903553968	-2.36	43841.524999417	15.0369620169155	5.95469055272932	2.89	123.291552341752	9.84339034864076	11.4990236665678	11.5664898927299	0	0	0	9.58907436814364	0	0	0	11.6491246369032	44.8978718889904	5.57310453006927	18.2367005246715	19.4324647167844	11.5664898927299	0	0	0	26.6891176452333	7.10979754127753	46.5578863941235	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	23.7828148288481	0	0	47.4050949967709	35.4309834107295	0	0	0	63.6	0	14.6956017629844	0	28.4429047094078	24.1642596092052	0	30.8916563151039	0	19.9234945062151	0	4.73686295380005	5.15406349731251	0	24.7055486268582	9.83224326924679	1.81687431762829	-0.481093736877467	2.86432663034349	4.53583931720837	3.96942904010905	1.43610237150416	0.294117647058824	21	1	4	1	0	1	1	0	1	4	1	4	4	0	0	0	2	3.4526	80.0678	5.12609840213554
CHEMBL1099068	COc1ccc(O)c2c1C(=O)C=C(CCC=C(C)C)C2=O	12.4702362055933	-0.302633219954648	12.4702362055933	0.050046296296297	0.860957504468705	286.327	268.183	286.120509056	110	0	0.193270803445556	-0.507154398822329	0.507154398822329	0.193270803445556	1.23809523809524	1.95238095238095	2.57142857142857	16.4662673666181	9.86000933808524	2.30358584285683	-2.17874816553032	2.35608909732707	-2.17889602374072	6.26156686026597	0.097625507225231	2.40635660152304	661.612835643738	15.5685496218228	12.3955731060231	12.3955731060231	9.95159616038172	6.78273821127417	6.78273821127417	5.22004909920519	5.22004909920519	3.40173017983574	3.40173017983574	2.37570228843548	2.37570228843548	-2.36	43898.4754790896	15.0369620169155	5.95469055272932	2.89	123.291552341752	9.84339034864076	11.4990236665678	11.5664898927299	0	0	0	9.58907436814364	0	0	0	11.6491246369032	44.8978718889904	5.57310453006927	18.2367005246715	19.4324647167844	11.5664898927299	0	0	0	26.6891176452333	7.10979754127753	46.5578863941235	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	23.7828148288481	0	0	47.4050949967709	35.4309834107295	0	0	0	63.6	0	14.6956017629844	0	28.4429047094078	24.1642596092052	5.57310453006927	25.3185517850346	0	19.9234945062151	0	4.73686295380005	5.11125786310851	0	24.7055486268582	9.92817103384564	1.78348961510938	-0.481093736877467	2.8643266303435	4.53184586797682	3.96075135415864	1.42903607881016	0.294117647058824	21	1	4	1	0	1	1	0	1	4	1	4	4	0	0	0	2	3.4526	80.0678	5.16685288808722
CHEMBL1096404	COc1ccc(O)c2c1C(=O)C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)C2=O	13.0776319601915	-0.950739795918368	13.0776319601915	0.007258492903334	0.453859531549406	384.428	360.236	384.157288488	148	0	0.330802255821439	-0.507154376969631	0.507154376969631	0.330802255821439	1.10714285714286	1.78571428571429	2.35714285714286	16.543222887547	9.84661772737457	2.35354913154383	-2.23422272416061	2.36437519526829	-2.28655207714491	6.2665313665607	-0.14061502433288	2.51428760647443	909.19982254467	21.0077072105783	16.6596634441436	16.6596634441436	13.1499734631394	8.84740906578858	8.84740906578858	6.99439612095139	6.99439612095139	4.13927247842971	4.13927247842971	2.87082593381262	2.87082593381262	-3.15	960155.743579111	21.153491726184	8.69218627028404	4.5715129136988	163.701727211102	14.5802533024408	17.6029900543161	11.5664898927299	0	0	5.96930528795185	9.58907436814364	4.79453718407182	0	0	17.2222291669724	45.9037030425196	18.0699462598292	18.2367005246715	28.9638648546563	17.5357951806817	0	0	0	40.2197368094368	7.10979754127753	58.2070110310267	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	35.8560865045483	9.53140013787187	0	54.8317477732261	47.0801080476327	0	0	0	89.9	23.63976156843	19.4901389470562	0	34.6198528029571	0	17.2222291669724	25.3185517850346	13.8474743993812	19.9234945062151	0	9.4737259076001	10.6205739715665	0	37.9098697546308	10.1980154778216	1.61693841675534	-1.78230648406695	2.72199119449841	3.57820370895272	7.2592663987848	1.37744756105687	0.318181818181818	28	1	6	1	0	1	1	0	1	6	1	6	6	0	0	0	2	3.9405	104.7618	6.3767507096021
CHEMBL1097732	COc1ccc(O)c2c1C(=O)C=C([C@H](CC=C(C)C)OC(C)=O)C2=O	12.8708418367347	-0.900369425547997	12.8708418367347	0.013925159570001	0.652232544774357	344.363	324.203	344.12598836	132	0	0.302752410421505	-0.507154376969644	0.507154376969644	0.302752410421505	1.2	1.88	2.44	16.5427478979317	9.84673738205184	2.35154074740304	-2.23252472463986	2.36358935246346	-2.28361863984702	6.26623720172478	-0.143822293301304	2.53608231468711	796.377498933315	18.7232501602021	14.582313174954	14.582313174954	11.756126613022	7.77005879659895	7.77005879659895	5.9452543145327	5.9452543145327	3.78255596209092	3.78255596209092	2.66122866767287	2.66122866767287	-2.89	251145.517803886	18.4486808635014	7.33751387826355	3.78847087842271	145.296503900096	14.5802533024408	17.6029900543161	11.5664898927299	0	0	5.96930528795185	14.3836115522155	0	0	0	11.6491246369032	32.0562286431384	18.9176633526859	18.2367005246715	28.9638648546563	17.5357951806817	0	0	0	33.2959996097462	7.10979754127753	46.5578863941235	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	35.8560865045483	9.53140013787187	0	47.9080105735355	35.4309834107295	0	0	0	89.9	23.63976156843	19.4901389470562	0	34.6198528029571	0	11.6491246369032	26.1662688778914	0	19.9234945062151	0	9.4737259076001	10.3500057897483	0	36.8039026764415	10.0885664420089	0.90485913513962	-1.70981638951877	2.71590304022844	2.32091120244394	4.98386869059939	1.37513274624205	0.31578947368421	25	1	6	1	0	1	1	0	1	6	1	6	5	0	0	0	2	2.9942	91.0048	6.10790539730952
CHEMBL3221389	COc1ccc(O)c2c1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2	10.6476110552964	0.109867952997913	10.6476110552964	0.109867952997913	0.340240194381547	454.522	428.314	454.178023932	172	0	0.175646450185794	-0.507526000869948	0.507526000869948	0.175646450185794	0.647058823529412	1.35294117647059	2.14705882352941	16.5173550232443	10.0136241393707	2.17185689393862	-2.17072100974262	2.40745438966521	-1.99848234065015	5.55330067206542	0.370496090962424	1.56754467869664	1310.90738076094	23.4929885848168	18.9531526866028	18.9531526866028	16.584851333568	11.331748058824	11.331748058824	8.39218280511059	8.39218280511059	6.07932546734097	6.07932546734097	4.19744485762772	4.19744485762772	-4.12	69486479.5386747	21.7114169462608	9.39550944093689	4.64134783892555	198.350668349056	24.4236436510816	17.2485354998517	22.9980473331356	0	0	0	0	0	0	0	30.331835342308	90.9045775144879	5.563451491697	7.10979754127753	24.4236436510816	0	0	0	0	25.683286491704	7.10979754127753	101.116577856789	0	40.2465828329873	14.2105888614001	0	40.2465828329873	0	17.3228523309589	25.683286491704	0	22.253805966788	78.8627718900009	0	0	0	68.15	0	10.2130547896814	0	11.4990236665678	47.1526539039685	29.531997720943	0	25.3088987466624	54.5973036161545	6.06636706846161	14.2105888614001	17.8297023646938	0	0	20.9301498053193	3.96405915668226	3.16788496048368	24.5093279121536	2.83244882385665	0	1.59976031014409	0.172413793103448	34	2	5	0	2	2	4	0	4	5	2	5	1	0	0	0	6	6.57480000000001	130.6136	5.26360349772336
CHEMBL4280117	COc1ccc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)c1	13.3583952510448	-0.970629800810245	13.3583952510448	0.333012487402368	0.347326891876377	446.453	426.293	446.14419894	166	0	0.178235494749977	-0.496739668905534	0.496739668905534	0.178235494749977	0.939393939393939	1.75757575757576	2.51515151515152	19.159750819959	10.0734663828898	2.16979134412725	-2.1105207765773	2.35973056729887	-1.94662753759182	6.04434587698588	-0.109844519495434	1.71409860507987	1389.81851289371	23.3716682412572	17.9580047770647	17.9580047770647	15.9947335982915	10.0455696534457	10.0455696534457	7.0832856092244	7.0832856092244	5.00783058408618	5.00783058408618	3.40813829712263	3.40813829712263	-4.26	36504096.7679728	21.9525933416952	9.48062441865956	4.66911438120334	188.778472009102	9.4737259076001	17.1462008873355	17.4176866284567	0	0	0	9.19523179033362	13.7648086162968	0	0	18.2087542437571	66.2560812914299	11.7602950633101	25.607451072252	23.0490931870216	23.5824623808004	0	9.384673127209	0	0	14.2195950825551	95.8380085700726	0	22.7564031531133	9.4737259076001	8.78083009534964	11.4990236665678	0	29.387513156129	4.79453718407182	11.6344416820918	11.2573794865455	72.9461874014354	0	29.0565969209809	0	52.83	11.6344416820918	13.5753672794215	0	5.78324494636494	28.403580373881	23.3901136234687	24.2944273889632	32.4283493263122	34.8630064517213	4.98397852094721	9.4737259076001	39.2534828240069	0	17.0511112989477	0	3.11507494606431	-0.967037598695436	14.4944116957565	7.55738000577588	0	3.16224349481087	0.076923076923077	33	0	5	0	0	0	2	2	4	5	0	7	7	0	0	0	4	5.59240000000001	123.165	5.54668165995296
CHEMBL4283468	COc1ccc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)c1	12.4233520024682	-0.120864433736457	12.4233520024682	0.120864433736457	0.387358803371579	410.473	388.297	410.163042564	154	0	0.178235481257706	-0.496739668905534	0.496739668905534	0.178235481257706	0.903225806451613	1.67741935483871	2.45161290322581	16.4709412745427	10.0736411719092	2.16897900569607	-2.11051476753555	2.3594517515595	-1.94639787683271	6.04426488517301	-0.109843267564048	1.74894245204884	1270.56160840007	21.631181265251	17.3567763694255	17.3567763694255	15.1902031456512	9.84025491124687	9.84025491124687	6.8204230497812	6.8204230497812	4.86374575322664	4.86374575322664	3.35623809869878	3.35623809869878	-4.12	17610224.0901821	20.1649255119541	9.13380379106539	4.40530388397414	180.447401203249	9.4737259076001	17.1462008873355	5.78324494636494	0	0	0	9.19523179033362	4.98397852094721	0	0	42.4742225176035	54.1233471545067	11.7602950633101	25.607451072252	14.2682630916719	23.5824623808004	0	9.384673127209	0	0	14.2195950825551	96.336301024904	0	22.7564031531133	9.4737259076001	0	11.4990236665678	0	29.387513156129	4.79453718407182	0	11.2573794865455	85.0789215383586	0	29.0565969209809	0	52.83	0	4.79453718407182	0	5.78324494636494	17.1929516614163	22.4680081990102	6.07602010683388	32.4476554030567	77.3275759309526	0	14.4577044285473	12.9703277437	0	17.1370273055401	0	4.05760692062231	1.27717682963073	21.1018192576836	8.53879459557264	0	3.25058068058387	0.076923076923077	31	0	5	0	0	0	2	2	4	5	0	5	7	0	0	0	4	5.31420000000001	123.249	5.5185573714977
CHEMBL4069366	COc1ccc(OC)c(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)c1	12.1458634889141	-0.101709183673469	12.1458634889141	0.101709183673469	0.676691816141625	333.387	314.235	333.136493468	126	0	0.178181515274874	-0.496741057110494	0.496741057110494	0.178181515274874	0.96	1.72	2.48	16.470857968249	10.1153412561145	2.02810585798187	-2.06291003663756	2.24847142573946	-1.90357315763745	6.05384133763327	-0.1098407500159	1.769925802722	950.684495435207	17.6480536021256	14.1529481016671	14.1529481016671	12.2070398980568	7.89297063176128	7.89297063176128	5.46651700109725	5.46651700109725	3.91242771317042	3.91242771317042	2.60089101357583	2.60089101357583	-3.27	732562.679557799	16.5829905814624	7.53288716137898	3.80290872743681	145.943323573776	14.4577044285473	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	18.1991012053848	54.133000192879	22.6632199953911	14.2195950825551	14.2682630916719	28.8382100921138	0	4.98397852094721	0	0	14.2195950825551	71.9403562479061	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	24.9868185498672	4.79453718407182	0	11.126902983394	60.8134532645121	0	23.0549651457488	0	51.32	0	4.79453718407182	0	5.78324494636494	11.4990236665678	22.029827915475	6.07602010683388	26.3716352962228	54.7374331576782	4.98397852094721	9.4737259076001	10.5106096098838	0	15.3323503580703	1.08795793258636	2.81783626172106	1.29430178273203	13.4247053654357	8.50219873809385	0	3.19670661814351	0.095238095238095	25	1	4	0	0	0	2	1	3	3	1	4	6	0	0	0	3	4.4808	100.9197	5.19791074211827
CHEMBL2430956	COc1ccc(OC)c(/C=C/C(=O)/C=C/c2ccc(Oc3ncnc4c(C)cccc34)cc2)c1	12.3193124211655	-0.145347508397271	12.3193124211655	0.145347508397271	0.303482864362864	452.51	428.318	452.173607248	170	0	0.229681140537254	-0.496741057110494	0.496741057110494	0.229681140537254	0.852941176470588	1.61764705882353	2.38235294117647	16.4889031412862	10.1201337527432	2.07500374319872	-2.0820158774896	2.28187045881925	-1.92446162267644	6.04212650775602	-0.109843104439363	1.43091310789948	1375.31785830526	23.9156383156272	19.1876743906998	19.1876743906998	16.5672132433629	10.6755138997424	10.6755138997424	7.49791351489685	7.49791351489685	5.22869288960779	5.22869288960779	3.42690625268177	3.42690625268177	-4.45	56594257.5148123	22.733574366271	10.4441369118265	5.29690713600419	197.709040664622	14.2105888614001	23.5758555746163	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	30.3414883806803	72.6769029143559	5.563451491697	25.1225200146361	19.005126045472	28.8382100921138	0	9.96795704189442	0	6.92373719969062	14.2195950825551	95.8333854481394	0	23.1285238362871	14.2105888614001	0	23.1285238362871	0	29.9707970708144	4.79453718407182	6.92373719969062	16.690354475091	79.1430309730484	0	23.0549651457488	0	70.54	0	4.79453718407182	0	5.78324494636494	23.1285238362871	27.593279407172	18.4793602884323	38.504369433146	55.4546737473835	9.96795704189442	14.2105888614001	16.5480375065317	0	20.9364629013566	0.857891443263426	3.56294110243472	2.36128975673455	18.7479815787232	7.96888762091014	2.00389036769231	3.17928438902005	0.107142857142857	34	0	6	0	0	0	3	1	4	6	0	6	8	0	0	0	4	6.04342000000001	133.412	5.3269790928711
CHEMBL2430965	COc1ccc(OC)c(/C=C/C(=O)/C=C/c2ccc(Oc3ncnc4ccccc34)cc2)c1	12.2918298304961	-0.145689936624315	12.2918298304961	0.145689936624315	0.327056687849196	438.483	416.307	438.157957184	164	0	0.229670607430019	-0.496741057110494	0.496741057110494	0.229670607430019	0.818181818181818	1.57575757575758	2.36363636363636	16.4888975866951	10.1209870292734	2.0555239630009	-2.06989964503005	2.26901617347357	-1.91201318620134	6.04206429126904	-0.109842888824423	1.41861137082335	1322.54526594171	23.0453948276241	18.2650246598894	18.2650246598894	16.15652964084	10.2588472330757	10.2588472330757	7.0439845160305	7.0439845160305	4.90497023848829	4.90497023848829	3.19553640321858	3.19553640321858	-4.45	39049919.5496188	21.7696071438438	10.2393959066278	5.43016162427414	191.344098550225	14.2105888614001	23.5758555746163	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	30.3414883806803	66.2560812914299	5.563451491697	25.1225200146361	19.005126045472	28.8382100921138	0	9.96795704189442	0	0	14.2195950825551	96.336301024904	0	23.1285238362871	14.2105888614001	0	23.1285238362871	0	29.9707970708144	4.79453718407182	0	11.126902983394	85.20939804151	0	23.0549651457488	0	70.54	0	4.79453718407182	0	5.78324494636494	23.1285238362871	22.029827915475	18.4793602884323	38.504369433146	54.5973036161545	9.96795704189442	14.2105888614001	16.4820705431265	0	20.768332162539	0.841687739559722	2.45198215912628	2.35071751358771	20.4895845942123	7.93829306644695	0	3.17733222140152	0.074074074074074	33	0	6	0	0	0	3	1	4	6	0	6	8	0	0	0	4	5.73500000000001	128.675	5.52870828894106
CHEMBL2295982	COc1ccc(OC)c(/C=C/C(=O)N/N=C/c2ccc(Cl)cc2)c1	11.8099503705803	-0.35640139903698	11.8099503705803	0.35640139903698	0.495251741523884	344.798	327.662	344.092770084	124	0	0.263592774991092	-0.496741057079003	0.496741057079003	0.263592774991092	1.125	1.875	2.54166666666667	35.4956915605561	10.1467876021025	2.0231212163514	-2.06433255258348	2.24453171256955	-2.13586793757957	6.30164105349347	-0.115921023820974	1.98543798798097	755.359231887584	17.3635965517494	13.323425631797	14.0793545778155	11.6177235005798	7.10841675450155	7.48638122751078	4.72701830516534	5.16345408563732	3.10950418291154	3.36148049825103	1.8916669857128	2.01765514338254	-2.79	255794.549069609	17.5620891916038	8.74093577642732	5.13824970895203	145.095746455399	9.4737259076001	11.4990236665678	0	0	5.90717972935151	0	4.79453718407182	5.42579139711039	5.10140752573972	0	23.7336740271557	41.9713069408389	16.6621049122722	20.4341956620904	14.2682630916719	29.7987403059532	0	5.42579139711039	5.10140752573972	0	14.2195950825551	64.6901258832005	0	11.4990236665678	14.8995173047105	0	11.4990236665678	11.6009398902325	26.3413753914419	4.79453718407182	0	11.126902983394	53.6419971118049	5.02263331374133	6.07602010683388	0	59.92	0	4.79453718407182	0	5.90717972935151	16.5216569803091	11.126902983394	12.2906206863692	62.7601846686202	0	10.5271989228501	21.0746657978326	10.4073376559923	5.79938357485325	11.8099503705803	4.52975158237559	3.98261005423749	0.964092042750099	12.4351394053208	4.54086246101849	0	3.14198396398275	0.111111111111111	24	1	5	0	0	0	2	0	2	4	1	6	6	0	0	0	2	3.5207	95.7687	6.77211329538633
CHEMBL2296406	COc1ccc(OC)c(/C=C/C(=O)N/N=C/c2ccccc2)c1	11.776946255354	-0.331431405895691	11.776946255354	0.331431405895691	0.506869917004202	310.353	292.209	310.131742436	118	0	0.263592774991011	-0.496741057079003	0.496741057079003	0.263592774991011	1.08695652173913	1.8695652173913	2.56521739130435	16.4708643609402	10.1467894316034	2.02239087020413	-2.0642933942931	2.24423610649469	-2.13576978278738	5.9254906969292	-0.115920917245748	1.99314401468206	709.461566743106	16.4933530637463	13.0228114279774	13.0228114279774	11.2238766504624	7.00875091547398	7.00875091547398	4.58615068411897	4.58615068411897	3.03907158079736	3.03907158079736	1.88192557997085	1.88192557997085	-3.08	179589.218067099	16.2932693791152	8.38391818585253	4.99806841283926	134.792480228517	9.4737259076001	11.4990236665678	0	0	5.90717972935151	0	4.79453718407182	5.42579139711039	5.10140752573972	0	30.331835342308	29.8385728039157	11.6394715985309	20.4341956620904	14.2682630916719	18.1978004157207	0	5.42579139711039	5.10140752573972	0	14.2195950825551	65.7338596379208	0	11.4990236665678	14.8995173047105	0	11.4990236665678	0	26.3413753914419	4.79453718407182	0	11.126902983394	59.7083641802665	0	6.07602010683388	0	59.92	0	4.79453718407182	0	5.90717972935151	11.4990236665678	11.126902983394	6.07602010683388	44.7093169743091	30.331835342308	10.5271989228501	9.4737259076001	10.4094985523474	0	11.776946255354	3.89839451058201	4.09214587640995	1.01171065812792	14.8709255807563	4.61728085369951	0	3.15643104605632	0.111111111111111	23	1	5	0	0	0	2	0	2	4	1	5	6	0	0	0	2	2.8673	90.7587	5.23210238398191
CHEMBL3763715	COc1ccc(OC)c(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)c1	13.5415576169956	-0.523964278889602	13.5415576169956	0.020891659356257	0.288455988671125	508.937	486.761	508.131361084	184	0	0.247985677898126	-0.496741057079056	0.496741057079056	0.247985677898126	0.972222222222222	1.77777777777778	2.5	35.4956925518758	10.1354622661439	2.13081105769742	-2.13261211364885	2.33538729794827	-2.09171395370156	6.3058911664879	-0.111408719043846	1.63318186006011	1461.83132122241	25.6561252916334	19.6342022599597	20.3901312059782	17.409748498464	10.6742691846502	11.0522336576594	7.47626922771004	7.88346935445065	5.24793258391995	5.53757904558451	3.47020839451985	3.65075102474859	-4.37	120257519.794875	24.7450424073842	10.9174635185726	5.4705969748918	211.237285465037	24.8441660694128	35.2109391934972	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	48.5405895860652	28.7794491561408	37.5561129298737	23.3955410931468	51.6796999857011	0	9.96795704189442	0	0	31.9629698318453	77.3375823757755	0	17.2485354998517	24.8441660694128	21.583050374877	17.2485354998517	11.6009398902325	37.2045293950785	4.79453718407182	5.8172208410459	5.563451491697	60.9342767292913	5.02263331374133	16.9789450389149	0	94.6	11.7244005703974	9.18495223174664	0	5.02263331374133	50.9075472508319	0	31.6458718597992	56.6938176001586	0	20.6015342499071	25.8115287516327	29.5886997347937	5.89723981872522	21.3417965620589	6.51164711024555	2.20162706366989	1.1665882771381	12.9121133333763	4.38733227116424	0	4.60406693993911	0.115384615384615	36	2	8	0	0	0	3	1	4	7	2	10	8	0	0	0	4	5.8436	137.9924	4.54424179689586
CHEMBL3765420	COc1ccc(OC)c(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c1	13.6607178096723	-0.525865664032745	13.6607178096723	0.02292913560702	0.238479832075988	565.001	538.793	564.157575832	206	0	0.247985681412966	-0.496741057079056	0.496741057079056	0.247985681412966	1.1	1.975	2.725	35.4956927720719	10.1327184109927	2.20642979732906	-2.17464364934872	2.35019167504009	-2.17621196608944	6.30590289538706	-0.111416404021713	1.47413098161689	1576.09993471146	28.0619026855692	21.7411211631728	22.4970501091913	19.4273865886691	12.3955700046992	12.7735344777084	8.87559477232936	9.28279489906996	6.20956060968009	6.49920707134466	4.18422673800827	4.36476936823701	-4.41	1406393439.30532	27.1680275226987	12.1868420337056	6.24381510579534	234.439825884204	29.5810290232129	41.3149055812455	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	11.6009398902325	48.5405895860652	35.2002707790669	43.6600793176221	28.1324040469468	51.6796999857011	0	9.96795704189442	0	12.5247880106743	38.0669362195936	77.3375823757755	0	17.2485354998517	24.8441660694128	21.583050374877	17.2485354998517	11.6009398902325	49.4124621705751	9.53140013787187	5.8172208410459	11.984273114623	60.9342767292913	5.02263331374133	16.9789450389149	0	103.83	11.7244005703974	9.18495223174664	0	11.1265997014896	64.1213111798578	6.42082162292601	24.5360743185216	56.6938176001586	0	20.6015342499071	30.5483917054327	35.9784253234497	5.94921008086032	21.791209827365	6.62621945384866	2.20782245050742	1.18625478677742	13.0425171602262	4.99733630514343	1.04601527681715	3.11943377944906	0.206896551724138	40	2	9	0	1	1	3	1	4	8	2	11	9	0	1	1	5	6.0027	151.2924	5.05898575629443
CHEMBL2296401	COc1ccc(OC)c(/C=C/c2nnc(Nc3ccc(Cl)cc3)o2)c1	5.85704799144293	0.291277478584026	5.85704799144293	0.291277478584026	0.691842068444166	357.797	341.669	357.088019052	128	0	0.319797781865117	-0.496741057079089	0.496741057079089	0.319797781865117	1	1.8	2.52	35.495691620447	10.1480867307986	2.0552428516007	-2.06222829711136	2.25784457363588	-1.88904665975037	6.30163437410969	0.40209748214618	1.74390662832207	875.527733010705	17.6480536021256	13.6932889581074	14.4492179041258	12.1733663932456	7.43927367314149	7.81723814615072	5.01855935270685	5.45499513317884	3.37845779587488	3.63043411121437	2.13985635592134	2.26584451359108	-2.99	705715.60498146	16.8534115939128	7.7202111933804	4.30214380384943	149.598054620905	19.2076654486598	11.4990236665678	0	5.89072392202591	0	6.01465870501247	0	0	0	5.09868180830104	16.6996216985336	48.5405895860652	22.3494911869558	14.2195950825551	13.8908768446534	35.4550250835963	0	10.1973636166021	0	0	19.5363836865614	58.9413782066955	0	11.4990236665678	14.7905145116064	11.702044979696	11.4990236665678	11.6009398902325	24.4169586991571	0	0	11.4541754137229	46.8817204162846	5.02263331374133	12.1520402136678	0	69.41	0	0	0	0	16.9280159407797	22.7498614329484	0	32.4283493263122	36.4078554491419	15.5141522206084	25.491816734886	16.0999791168977	5.85704799144293	0	11.6056980389562	1.64380092410395	1.81341452637318	13.0075615099651	3.5260633407531	0	3.22421232928561	0.111111111111111	25	1	6	0	0	0	2	1	3	6	1	7	6	0	0	0	3	4.6542	97.5067	4.87614835903291
CHEMBL2295988	COc1ccc(OC)c(/C=C/c2nnc(S)n2-c2ccc(Cl)cc2)c1	5.9564441057773	0.485721923028471	5.9564441057773	0.485721923028471	0.673398955127939	373.865	357.737	373.065175432	128	0	0.192514163770233	-0.496741057111465	0.496741057111465	0.192514163770233	1	1.76	2.44	35.4956919122808	10.1446246457898	2.09577198253424	-2.07840367972209	2.26239972418263	-1.97370747129912	7.79652311765214	0.402104644048217	1.9924469021516	907.184688941165	17.8111903089421	13.6794678586434	15.3298239956618	12.1177235005798	7.42545257367754	8.25063064218673	5.11123988921801	5.94767566969	3.6046553030249	4.14607433746438	2.36759058111731	2.75622653864393	-2.44	636432.757821286	17.3852076945114	7.63040359224966	3.8050512806887	155.828061744232	9.4737259076001	11.4990236665678	10.9808409798206	0	0	0	4.56709964779136	0	0	22.8261527646151	11.6009398902325	54.616609692899	16.2734710801219	14.2195950825551	9.4737259076001	36.3817692519133	0	14.7644632643934	0	5.15643648182071	14.2195950825551	58.8750587826695	0	17.1864099412514	9.4737259076001	0	11.4990236665678	24.2297290382455	28.9840583469485	0	0	11.3878559896969	47.621005961052	5.02263331374133	17.8394264883513	0	49.17	0	0	0	0	16.003474293562	22.7498614329484	0	14.2195950825551	59.1837093406904	22.8261527646151	21.0746657978326	12.4765361625311	10.3405387225802	0	9.36181148581488	1.74062744079113	2.11796567177189	12.9719870486747	3.73970567033398	0	3.2508277975021	0.111111111111111	25	0	5	0	0	0	2	1	3	6	1	7	5	0	0	0	3	4.397	102.095	5.05012229596313
CHEMBL591004	COc1ccc(OC)c(C(/C=C/c2ccc(C(=O)NC3CC3)cc2)=N/C2CC2)c1	12.1426604813485	0.000121731081744	12.1426604813485	0.000121731081744	0.685309985680768	390.483	364.275	390.194342692	150	0	0.250993465065911	-0.496739673754676	0.496739673754676	0.250993465065911	1.03448275862069	1.79310344827586	2.41379310344828	16.4709299299973	10.0530560223067	2.23596564464189	-2.10810269006622	2.2924535933506	-2.2465811623541	6.12483623659357	0.095081794230201	1.55631427891676	939.098175112209	20.2169677028779	16.8512385527236	16.8512385527236	14.15652964084	10.0524276798524	10.0524276798524	7.51480486227596	7.51480486227596	5.07022561190125	5.07022561190125	3.0340841184771	3.0340841184771	-3.08	9783051.49807042	19.245734749746	8.51528402939622	5.04894307969805	171.000334587603	14.7905145116064	11.4990236665678	0	0	5.90717972935151	0	9.78694191670749	0	0	0	18.2087542437571	67.654593432543	17.168743812542	25.9731209144737	14.2682630916719	17.6948848389561	0	5.31678860400633	4.99240473263567	37.76696815	14.2195950825551	65.2309440611561	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	37.9221414729732	0	0	47.1681781508669	53.5329943187008	0	6.07602010683388	0	59.92	0	4.79453718407182	0	5.90717972935151	17.6471331499929	54.0208981444366	0	14.2195950825551	54.616609692899	5.31678860400633	14.4661306402358	10.9266661028989	0	17.0156014626589	3.01151682490923	3.48884453234156	1.53314945306787	14.1050848738634	8.43774606313628	0	3.31472402045716	0.333333333333333	29	1	5	2	0	2	2	0	2	4	1	5	8	2	0	2	4	4.2609	115.0692	5.37059040089728
CHEMBL589315	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)N(C)C)cc2)c1	12.4472032910705	-0.190560699588477	12.4472032910705	0.062293583682056	0.598450531609355	339.391	318.223	339.147058152	130	0	0.252832492851327	-0.496738587885134	0.496738587885134	0.252832492851327	0.96	1.64	2.2	16.4711247777107	10.0636910182078	2.11160167496191	-2.09554245704162	2.24510961529139	-2.20915472133204	6.0853114098722	0.082707841384421	2.18848732910002	791.843494409208	18.396976746569	14.776359180062	14.776359180062	11.9559274580313	7.72111182988681	7.72111182988681	5.58538634964374	5.58538634964374	3.66307714005607	3.66307714005607	2.26331872672594	2.26331872672594	-3.08	366857.144112494	18.2614258259246	8.14731641132908	4.47231818707365	147.028399537854	14.3736356384506	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	18.2087542437571	41.9713069408389	19.6587954570514	19.7830465742521	19.0628002757437	17.7664447825503	0	4.89990973085048	0	0	28.3149390479095	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	44.9052734544764	0	0	26.2794288432346	48.5405895860652	0	6.07602010683388	0	55.84	0	9.58907436814364	0	11.6904246757164	22.6259266499618	5.563451491697	18.0857273789619	69.7457310926971	0	0	9.4737259076001	10.3844469946771	0	25.8303316796809	0	1.85274656588735	0.822588648334847	12.1345180696975	3.17185799319728	0	6.47017671519177	0.2	25	0	5	0	0	0	2	0	2	4	0	5	6	0	0	0	2	3.3017	97.37	5.33913452199613
CHEMBL592181	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)N(C)CCO)cc2)c1	12.4954471266833	-0.21427588171275	12.4954471266833	0.08441777211073	0.571866761406006	369.417	346.233	369.157622836	142	0	0.253171214096157	-0.496738587885134	0.496738587885134	0.253171214096157	1.07407407407407	1.77777777777778	2.37037037037037	16.4711655689616	10.063082520346	2.12001801708413	-2.15025488498522	2.24530563889396	-2.28862869732872	6.08534698301063	0.076653857733387	2.13920297340724	826.965653090848	19.8111903089421	15.6377863379351	15.6377863379351	12.9939322604921	8.40635376642053	8.40635376642053	5.83612120091901	5.83612120091901	4.03900350882952	4.03900350882952	2.47705162066615	2.47705162066615	-3.12	1016608.31569829	20.1950815231439	9.54253699075422	5.1806442531176	158.187575404447	19.4801630332913	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	18.2087542437571	41.9713069408389	19.1558798802868	26.389928538765	24.1693276705844	17.7664447825503	0	4.89990973085048	0	0	34.4189054356577	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	56.1157672370654	0	0	26.2794288432346	48.5405895860652	0	6.07602010683388	0	76.07	0	9.58907436814364	0	24.8420630461419	22.6259266499618	5.563451491697	25.1955249202394	55.5882615687423	0	0	14.5802533024408	10.3881728293773	0	26.0881588486269	8.91108509454588	1.70925178126747	0.658411587836608	11.9251191863769	3.12395832096996	0.190741319727828	4.67176769793779	0.238095238095238	27	1	6	0	0	0	2	0	2	5	1	6	8	0	0	0	2	2.6642	103.3988	5.24033215531037
CHEMBL592180	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)N3CCCC3)cc2)c1	12.5318566427693	-0.177805878651838	12.5318566427693	0.069650860762389	0.576546820838023	365.429	342.245	365.162708216	140	0	0.253349563308992	-0.496738587885134	0.496738587885134	0.253349563308992	0.962962962962963	1.66666666666667	2.2962962962963	16.4711318653562	10.0630548286173	2.18607410041423	-2.1454266221561	2.24636618707766	-2.26941029141545	6.08538974243627	0.079231594374655	1.72005727690538	849.116541197554	19.2254038713152	15.6047863048082	15.6047863048082	13.1177235005798	8.95914017092057	8.95914017092057	6.38511409909714	6.38511409909714	4.65017181413669	4.65017181413669	3.10791539198972	3.10791539198972	-3.08	1993284.31982013	18.7033933470508	8.53538385226264	4.36821851109668	158.752452613118	14.3736356384506	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	18.2087542437571	54.8129501866909	18.6529643035221	19.7830465742521	19.0628002757437	17.7664447825503	0	4.89990973085048	0	12.841643245852	27.3091078943802	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	43.8994423009471	0	0	39.1210720890866	48.5405895860652	0	6.07602010683388	0	55.84	0	9.58907436814364	0	11.6904246757164	22.6259266499618	31.4946075493742	13.1858176481114	43.5176529904195	17.0326438677737	0	9.4737259076001	10.4336521362998	0	26.7785961424908	0	1.96477567344405	0.983822584783569	12.3998727973874	5.36583880700051	1.66142929478823	3.07867923047235	0.272727272727273	27	0	5	0	1	1	2	0	2	4	0	5	6	0	1	1	3	3.8359	104.49	6.27572413039921
CHEMBL592855	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)NC(C)C)cc2)c1	12.4758350633387	-0.192243180967928	12.4758350633387	0.081053752454712	0.608296098910323	353.418	330.234	353.162708216	136	0	0.250974183978667	-0.496738587885134	0.496738587885134	0.250974183978667	1	1.69230769230769	2.26923076923077	16.4711246455032	10.0635409661689	2.11099900948609	-2.08255287161632	2.2449856452479	-2.29454926045915	6.08534697737351	0.094211242726629	2.14275658891174	807.260832098877	19.1040835277556	15.4064958537517	15.4064958537517	12.4390907056257	8.29645351411098	8.29645351411098	6.01396884514393	6.01396884514393	3.69190376223725	3.69190376223725	2.35943960189062	2.35943960189062	-3.08	563566.48710357	19.2474571872798	8.85205812832464	4.95757277629192	153.183370165656	14.7905145116064	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	18.2087542437571	55.8187813402202	11.605292320845	19.7830465742521	19.0628002757437	17.7664447825503	0	5.31678860400633	0	19.8893152285292	14.2195950825551	65.2309440611561	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	31.9518605874195	0	0	40.1269032426159	48.5405895860652	0	6.07602010683388	0	64.63	0	9.58907436814364	0	17.7322655048644	22.6259266499618	5.563451491697	13.1858176481114	55.6503871273427	13.8474743993812	5.31678860400633	9.4737259076001	10.3974729812058	0	24.4152746998754	2.83687495163099	1.82776178455517	0.763261628260658	12.2048549223631	3.17248853090619	3.82037372721813	3.0616367739845	0.238095238095238	26	1	5	0	0	0	2	0	2	4	1	5	7	0	0	0	2	3.7381	101.9547	5.80134291304558
CHEMBL589555	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)NC3CCCCC3)cc2)c1	12.5759294896694	-0.18067771004931	12.5759294896694	0.037386176274649	0.548737661347143	393.483	366.267	393.194008344	152	0	0.250993445255215	-0.496738587885134	0.496738587885134	0.250993445255215	0.96551724137931	1.68965517241379	2.3448275862069	16.4711322113832	9.95035188053136	2.16204157337633	-2.22266760152372	2.24692255175703	-2.35609047987522	6.08538324805179	0.092683102488393	1.64989081902572	880.253714587249	20.6396174336883	16.9420297596845	16.9420297596845	14.1008867481742	9.95824955665946	9.95824955665946	7.1942021727928	7.1942021727928	5.21252448839691	5.21252448839691	3.52957255465776	3.52957255465776	-3.08	4086965.83247984	20.6490580537106	9.91593637059588	5.47021464449777	171.272365355316	14.7905145116064	11.4990236665678	5.78324494636494	0	5.90717972935151	0	9.58907436814364	0	0	0	37.4712191125351	54.8129501866909	11.605292320845	19.7830465742521	19.0628002757437	17.7664447825503	0	5.31678860400633	0	38.145948943778	14.2195950825551	65.2309440611561	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	31.9518605874195	0	0	58.3835369578647	48.5405895860652	0	6.07602010683388	0	64.63	0	9.58907436814364	0	17.7322655048644	22.6259266499618	18.405094737549	32.4482825168894	43.5176529904195	12.1327341369232	5.31678860400633	9.4737259076001	10.4551551594693	0	24.9731695797209	3.1129860627421	1.91159646853103	0.870883206882876	12.6386319376018	8.95695034532784	0	3.08062723972417	0.333333333333333	29	1	5	1	0	1	2	0	2	4	1	5	7	1	0	1	3	4.6624	113.6917	5.20065945054642
CHEMBL591943	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1	12.3245586629714	-0.988219509607983	12.3245586629714	0.197168061082203	0.654240396403718	312.321	296.193	312.099773612	118	0	0.33517895795966	-0.496738587885134	0.496738587885134	0.33517895795966	1	1.69565217391304	2.26086956521739	16.4712181493947	10.0666610329256	2.10769891866059	-2.07413213756515	2.24473918902392	-1.99569060615863	6.08499377309046	0.069636787330932	2.22119950220831	744.507303887314	16.8196264773794	12.776359180062	12.776359180062	11.0452438555083	6.82668463888689	6.82668463888689	4.69095915864382	4.69095915864382	3.25689615647103	3.25689615647103	2.00511983697878	2.00511983697878	-3.08	148543.995442145	16.2932693791152	7.26441364454622	3.97373100340521	133.332915391054	14.5802533024408	11.4990236665678	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	18.2087542437571	41.9713069408389	0	25.3464980659491	24.1693276705844	17.8285703411507	0	0	0	0	14.2195950825551	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	31.0786727117126	0	0	26.2794288432346	48.5405895860652	0	6.07602010683388	0	72.83	5.96930528795185	9.58907436814364	0	11.3466964380619	17.0624751582648	5.563451491697	32.4283493263122	36.4078554491419	0	0	14.5802533024408	10.2999429761071	0	23.1209427439526	8.85167834853302	1.31797276104861	-0.19831455318607	11.2300138016268	3.02772534013605	0	3.01670524844857	0.111111111111111	23	1	5	0	0	0	2	0	2	4	1	5	6	0	0	0	2	3.2981	86.3118	5.14026143380285
CHEMBL602941	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)OC(C)C)cc2)c1	12.4658350633387	-0.367849139237612	12.4658350633387	0.168946247545288	0.424274303328548	354.402	332.226	354.146723804	136	0	0.337874262277893	-0.496738587885134	0.496738587885134	0.337874262277893	0.961538461538462	1.65384615384615	2.23076923076923	16.5421142512239	10.0661435602685	2.11443123185009	-2.08003164121793	2.24531746045999	-2.10828818131759	6.08509906188426	0.037753059337261	2.14275658891174	803.65119162444	19.1040835277556	15.3147441442156	15.3147441442156	12.4390907056257	8.19760478514361	8.19760478514361	5.83986999297902	5.83986999297902	3.58838818972207	3.58838818972207	2.28074317627944	2.28074317627944	-3.08	563566.48710357	19.2474571872798	8.85205812832464	4.95757277629192	152.747053211554	14.2105888614001	11.4990236665678	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	18.2087542437571	55.8187813402202	0	31.4504644536974	23.7996632295438	17.8285703411507	0	0	0	19.9514407871295	14.2195950825551	65.2309440611561	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	32.0761117046201	4.73686295380005	0	40.1269032426159	48.5405895860652	0	6.07602010683388	0	61.83	0	9.58907436814364	0	17.8565166220651	22.6259266499618	5.563451491697	20.295615189389	62.3880639854464	0	0	14.2105888614001	15.5273031721884	0	24.2941635887643	0	1.67887289566628	0.485707041993951	11.8976751028907	2.9675091200956	3.59815150499591	3.05061757340485	0.238095238095238	26	0	5	0	0	0	2	0	2	5	0	5	7	0	0	0	2	4.1651	99.904	5.17134010346468
CHEMBL591028	COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)OCc3ccccc3)cc2)c1	12.5644644734816	-0.396688897363085	12.5644644734816	0.211020967850943	0.302845443433905	402.446	380.27	402.146723804	152	0	0.337955907295558	-0.496738587885134	0.496738587885134	0.337955907295558	0.866666666666667	1.6	2.26666666666667	16.5331483892699	10.0661641885068	2.11310258901089	-2.0758092983525	2.24571867442896	-2.04598304932577	6.08514047122566	0.047234309393375	1.64185434094358	1036.89395336049	21.3467242148749	16.8312520021606	16.8312520021606	14.6008867481742	9.36011411407989	9.36011411407989	6.44753776704891	6.44753776704891	4.45840230293565	4.45840230293565	2.80507507655386	2.80507507655386	-3.86	6798697.06599301	20.8635373543492	10.0711352291629	5.35295596427872	175.074263188825	14.2105888614001	18.1059056310807	5.78324494636494	0	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	48.5405895860652	47.5347584325359	0	25.3464980659491	23.7996632295438	17.8285703411507	0	0	0	6.60688196451292	14.2195950825551	101.126230895161	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	25.9721453168718	11.343744918313	0	31.8428803349316	78.8724249283732	0	6.07602010683388	0	61.83	5.96930528795185	9.58907436814364	0	12.3901269108779	22.6259266499618	11.126902983394	20.295615189389	48.5405895860652	30.331835342308	0	14.2105888614001	15.7491708402102	0	24.7556940760047	0	2.56925123345996	0.441250770008646	21.4064773392143	3.13924214747627	0.220436869616336	3.05181005734287	0.12	30	0	5	0	0	0	3	0	3	5	0	5	8	0	0	0	3	4.9569	114.914	4.74593554708566
CHEMBL2237900	COc1ccc(OC)c(C2CC(c3ccc4ccccc4c3)=NN2CC=O)c1	11.2664144431239	-0.086370097421685	11.2664144431239	0.086370097421685	0.606769707020169	374.44	352.264	374.163042564	142	0	0.140538008578126	-0.496751764734255	0.496751764734255	0.140538008578126	1.03571428571429	1.85714285714286	2.60714285714286	16.4710086976886	9.95907327828621	2.3066753020992	-2.23437736707006	2.38662748286457	-2.21606360573596	6.04201992131616	-0.10877102553073	1.72020601925618	1044.95181232505	19.5098609216914	15.9615888550401	15.9615888550401	13.728207948112	9.22062370403169	9.22062370403169	6.72513285350222	6.72513285350222	5.13577692908612	5.13577692908612	3.71324532199295	3.71324532199295	-3.34	4193322.87575098	18.0433927000155	7.72376642205087	3.31149169145001	163.732830239899	14.2682630916719	17.7851841896974	0	0	0	0	5.00891252395453	0	5.10140752573972	0	36.3982024107697	40.601368194473	11.984273114623	32.5178773203863	14.2682630916719	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	20.7643514884676	71.7905736680101	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	37.7711095383224	4.79453718407182	0	23.589565435468	65.7650782103558	0	10.7724484289296	0	51.13	0	4.79453718407182	0	12.5865972350605	6.42082162292601	34.6237721758621	10.7724484289296	14.2195950825551	35.3407478662626	30.331835342308	14.5751334333398	10.9486176324357	0	11.2664144431239	8.96231261131378	2.99044178319476	1.51173023568677	20.2369907431587	1.57161475392626	0.224317444570421	3.28756035258966	0.217391304347826	28	0	5	0	1	1	3	0	3	5	0	5	6	0	0	0	4	4.207	110.159	5.77989191195995
CHEMBL1684757	COc1ccc(OC)c(C2CC(c3cccc4ccccc34)=NN2C(C)=O)c1	12.3710946554548	-0.239334845049131	12.3710946554548	0.106379965566473	0.672899712979385	374.44	352.264	374.163042564	142	0	0.239642794210601	-0.49675176238808	0.49675176238808	0.239642794210601	1.03571428571429	1.82142857142857	2.57142857142857	16.4710356526522	9.94288630576787	2.33604632444344	-2.22497819063696	2.39520432878582	-2.24310405858041	6.11821518560221	-0.130122891870058	1.79988189645598	1069.13542760255	19.6729976285079	16.1771318046639	16.1771318046639	13.6177235005798	9.19415939428109	9.19415939428109	6.76479312880028	6.76479312880028	5.1294000701022	5.1294000701022	3.78243881159382	3.78243881159382	-3.34	3806620.2263875	18.0433927000155	7.34851868420932	3.08953196452794	163.732830239899	9.4737259076001	11.4990236665678	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	42.4645694792313	28.9715496343144	24.4714618060106	25.9731209144737	14.2682630916719	22.3913131610518	0	5.00891252395453	5.10140752573972	19.3863996517646	14.2195950825551	71.7905736680101	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	30.8473723386318	4.79453718407182	0	30.5133026351586	65.7650782103558	0	10.7724484289296	0	51.13	0	4.79453718407182	0	11.9490205584995	12.1703334562099	33.3605482483782	6.92373719969062	19.2285076065096	36.3982024107697	24.2654682738464	14.5751334333398	10.9344127983175	0	12.3710946554548	8.53312242039199	2.8255764728731	1.32818732444003	19.7733213415072	0.608249244142101	1.53689366024187	3.25580874929811	0.217391304347826	28	0	5	0	1	1	3	0	3	4	0	5	4	0	0	0	4	4.5546	109.909	5.70333480973847
CHEMBL1684773	COc1ccc(OC)c(C2CC(c3ccco3)=NN2C(C)=O)c1	12.0151611709499	-0.252175925925926	12.0151611709499	0.137565665154951	0.869995733471308	314.341	296.197	314.126657056	120	0	0.239644517743673	-0.496751762387949	0.496751762387949	0.239644517743673	1.30434782608696	2.1304347826087	2.73913043478261	16.4711132190114	9.99221528672458	2.33980115767925	-2.22425971061665	2.38704839268671	-2.24309195263371	6.00576867955055	-0.130122126872929	2.00738264222423	737.056571268011	16.396976746569	13.2759790183693	13.2759790183693	11.1345602529854	7.2679603961241	7.2679603961241	5.21538554268627	5.21538554268627	3.83446134688922	3.83446134688922	2.73419732649329	2.73419732649329	-2.76	280415.01330599	15.1478528544071	6.1583542783959	2.79405144465787	133.845494972241	13.8908768446534	22.970956088213	0	5.90717972935151	0	0	4.79453718407182	5.00891252395453	5.10140752573972	0	0	30.331835342308	18.9080103143136	26.5245989073421	18.6854140287253	11.6188647321222	0	5.00891252395453	5.10140752573972	19.3863996517646	14.2195950825551	47.9186972485185	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	30.8473723386318	4.79453718407182	0	30.710098562336	46.1135568007402	0	0	0	64.27	0	4.79453718407182	0	11.9490205584995	23.6800927083683	11.2751364944677	11.9326497236452	26.5491251466557	24.2654682738464	5.10140752573972	13.8908768446534	16.1436328420257	0	12.0151611709499	5.89646872637944	1.59021211262283	1.92660887503149	8.91334803057025	2.14487769799278	1.49427036092215	3.20875351683883	0.294117647058824	23	0	6	0	1	1	1	1	2	5	0	6	4	0	0	0	3	2.9944	84.6690000000001	4.94962024373854
CHEMBL3099293	COc1ccc(OC[C@@H](N)CC(C)C)c2cc(-c3nc(C)no3)n(C)c12	6.16336884008782	-0.005625618819613	6.16336884008782	0.005625618819613	0.697033281304079	358.442	332.234	358.200490692	140	0	0.274059237378241	-0.494544599059519	0.494544599059519	0.274059237378241	1.26923076923077	2	2.61538461538462	16.4820520119205	10.0557925954544	2.19407483985672	-2.15949653752993	2.37600564008032	-2.2886143828016	5.94649732924991	0.273283248250862	1.99753984935637	897.706660442571	18.8445705037617	15.9447008354023	15.9447008354023	12.4010859031649	8.75793024565614	8.75793024565614	6.96421266833192	6.96421266833192	4.31154541371375	4.31154541371375	3.17621677946784	3.17621677946784	-2.54	825294.449826517	18.2570545420662	7.37112270956969	3.52814547541925	152.625735482241	24.297587969527	23.7998336259292	5.82440449799993	0	5.89072392202591	0	0	0	4.98397852094721	0	19.0041376565067	37.4615660741629	18.4757370262899	12.6264982588938	13.9968208445734	10.9029249320811	0	14.707741425864	18.6992455060008	33.2338740511458	13.7166795057905	24.0235057033848	0	23.0836755834422	15.2073933847623	0	11.4990236665678	0	34.4662617608024	7.04767198267719	12.841643245852	26.0927005203072	22.7221961423582	0	22.4875768489554	0	88.33	0	0	0	6.04184082914796	24.2399164307001	34.5166982164233	0	14.0335347409682	29.8138728358534	23.9881161774539	19.7304883217356	18.8652370187566	0	4.32882089963574	4.80331270235512	7.88069564889776	3.10607043087774	5.78077933204962	0.917260764511396	6.56249307729369	3.58866345895567	0.473684210526316	26	2	7	0	0	0	1	2	3	7	1	7	7	0	0	0	3	3.29752	100.4254	4.94309514866353
CHEMBL3099292	COc1ccc(OC[C@@H](N)CCSC)c2cc(-c3nc(C)no3)n(C)c12	6.13517439564337	0.001272529328535	6.13517439564337	0.001272529328535	0.646302713669973	376.482	352.29	376.156911628	140	0	0.274059237378241	-0.494544599059519	0.494544599059519	0.274059237378241	1.34615384615385	2.11538461538462	2.76923076923077	32.1663639520775	10.178579284292	2.19255753500282	-2.14183347704063	2.37574727085337	-2.2796725311974	7.98097085576288	0.288679514502416	1.97162342609832	890.069017621942	18.6814337969452	15.4827056378631	16.2992022187908	12.5452438555083	8.3919048418717	9.78575169198905	6.11613797224061	7.1017365318941	4.23015755009639	4.87410810095577	2.85523571602302	3.39368740657316	-2.19	1002502.35732338	18.5966174309595	8.0076481356387	3.65848632627715	156.38390339321	24.297587969527	23.7998336259292	5.82440449799993	0	5.89072392202591	0	0	0	16.7458634703383	0	5.15666325712545	43.5522828182597	18.4757370262899	12.6264982588938	13.9968208445734	22.6648098814722	0	14.707741425864	12.7813394598394	19.3863996517646	25.7253022960486	24.0235057033848	0	23.0836755834422	15.2073933847623	0	11.4990236665678	11.7618849493911	46.4748845510606	7.04767198267719	6.92373719969062	12.2452261209259	22.7221961423582	0	22.4875768489554	0	88.33	0	0	0	6.04184082914796	18.3220103845388	40.2695518231701	0	25.7954196903593	29.8138728358534	16.3964109615841	19.7304883217356	18.8477243996196	1.78529288353367	4.3275736118937	4.80262228241294	7.85292410985413	3.59352258360188	5.78578717932434	2.99314857231611	2.25658351108054	3.58815419969641	0.444444444444444	26	2	7	0	0	0	1	2	3	8	1	8	8	0	0	0	3	3.00452	103.9694	5.04095860767891
CHEMBL3099290	COc1ccc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c2cc(-c3ncno3)n(C)c12	6.41414482036055	-0.156962159863946	6.41414482036055	0.156962159863946	0.418732733057011	417.469	394.285	417.180089596	158	0	0.273781315629555	-0.494544599059527	0.494544599059527	0.273781315629555	1.16129032258065	2	2.80645161290323	16.4819013733496	10.0629761904842	2.19086818891081	-2.14597616639424	2.37537210378282	-2.29666507186913	5.94701475120428	0.290450102307911	1.40357718640779	1336.53547707561	21.3716682412572	17.3314521813504	17.3314521813504	15.1521983431904	10.0224195297799	10.0224195297799	7.49795969421246	7.49795969421246	5.52814343560365	5.52814343560365	4.02942716523345	4.02942716523345	-3.78	24666749.2413982	19.1994018272917	7.80661873556024	3.40395608623374	178.113886183468	29.2815664904742	23.7998336259292	6.32732007476454	0	5.89072392202591	0	0	0	4.98397852094721	0	23.3557644625103	36.2497413884695	35.5755055299841	12.6264982588938	13.9968208445734	21.8058498641621	0	19.6917199468112	12.7813394598394	12.462662452074	13.7166795057905	60.5521846173059	0	23.0836755834422	15.2073933847623	0	11.4990236665678	0	39.4502402817496	13.4684936056032	0	5.563451491697	59.5118280625823	0	33.3905017810365	0	104.12	0	0	0	6.04184082914796	18.9184275094648	33.6125773111136	17.2769957809263	7.10979754127753	48.1434505443897	27.2573544359431	19.7304883217356	18.9233508891494	0	7.45891301288529	5.79961065680657	10.3804704445035	1.89628580378615	13.8101057849967	4.1117944178049	0.380675469261779	3.57212685413915	0.217391304347826	31	3	8	0	0	0	2	3	5	7	2	8	7	0	0	0	5	3.667	118.2361	5.24412514432751
CHEMBL3099288	COc1ccc(OC[C@@H](N)Cc2ccccc2)c2cc(-c3nc(C)no3)n(C)c12	6.29446294439621	-0.114514507708502	6.29446294439621	0.114514507708502	0.517880514212706	392.459	368.267	392.184840628	150	0	0.274059237378241	-0.494544599059519	0.494544599059519	0.274059237378241	1.13793103448276	1.89655172413793	2.58620689655172	16.4820575701062	10.0783851991089	2.19387596042816	-2.14794115360202	2.37590682131515	-2.29695463851213	5.94657674606072	0.290246248856198	1.62408890665716	1118.00249434927	20.3801044096945	16.7541019121608	16.7541019121608	14.0628819457134	9.45921840992926	9.45921840992926	7.02438626270447	7.02438626270447	4.87810708273627	4.87810708273627	3.47844486733177	3.47844486733177	-3.32	5977171.34476244	19.0163444850989	7.96623531448823	3.81575737581299	168.588003345115	24.297587969527	23.7998336259292	5.82440449799993	0	5.89072392202591	0	0	0	4.98397852094721	0	35.4884985994335	37.1071115196985	18.4757370262899	12.6264982588938	13.9968208445734	10.9029249320811	0	14.707741425864	12.7813394598394	19.3863996517646	13.7166795057905	59.9187925373898	0	23.0836755834422	15.2073933847623	0	11.4990236665678	0	34.4662617608024	13.4684936056032	6.92373719969062	11.3878559896969	53.0540314846662	0	22.4875768489554	0	88.33	0	0	0	6.04184082914796	18.3220103845388	34.5166982164233	5.563451491697	14.0335347409682	48.0129740412382	22.2733759149959	19.7304883217356	18.9814759081045	0	4.34300243904206	4.79727990652074	9.17710799909931	2.517483661781	15.8227433424596	0.751427431178062	2.19357067379573	3.58257530468569	0.272727272727273	29	2	7	0	0	0	2	2	4	7	1	7	7	0	0	0	4	3.49412	111.1164	5.29242982390206
CHEMBL3604864	COc1ccc(P(=S)(S)NCc2ccccc2)cc1.NCc1ccccc1	5.61192239858907	-2.01845190854119	5.61192239858907	0.639722222222222	0.409195449474582	416.552	391.352	416.11459205	142	0	0.118406906834459	-0.496767744845631	0.496767744845631	0.118406906834459	0.888888888888889	1.40740740740741	1.85185185185185	32.8932033786746	10.214796046813	2.13352488089534	-2.18015082399665	2.45178754143175	-2.14952181595461	8.64768780089534	0.414682791995831	2.72631559227239E-07	843.075166405984	19.5373231381164	15.2853913721451	17.8907423350727	13.0471732826637	8.55380308936633	12.5088237670467	5.78426438102139	12.0239813213751	3.84125183590661	7.56293856652912	2.28396916608657	4.58755630737612	-1.62	1212142.15582805	21.6775121295396	11.2748551266836	7.48895526671951	171.729325129581	10.4705304309622	5.74951183328391	0	0	0	0	5.08729506307715	0	0	12.248628994735	72.4705267732548	35.3923712572404	18.3940527080641	12.5001916535827	4.73686295380005	34.7504190919178	0	5.08729506307715	5.73366747716219	13.0895128118252	7.10979754127753	96.0560419418566	0	5.74951183328391	20.8623653902783	0	5.74951183328391	17.6390231070402	7.10979754127753	24.8963689004638	0	11.126902983394	84.9291389584626	0	0	0	47.28	5.39039411230517	0	0	0	6.54475640591258	17.5988081354354	11.126902983394	7.10979754127753	72.7964048215393	29.4686581947354	22.2773865196009	5.14411521592618	10.2559549004787	0	2.40395038107836	7.74498766481901	0.828835840019102	27.961508873088	0	1.36953073822121	1.65222749748047	0.142857142857143	27	3	3	0	0	0	3	0	3	3	3	6	6	0	0	0	3	4.4949	123.5141	4.49620931694282
CHEMBL311932	COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1	12.5423691421013	-3.82044217687075	12.5423691421013	0.031959456622155	0.574067623147644	316.379	296.219	316.10929274	118	0	0.258153560090522	-0.496767117210223	0.496767117210223	0.258153560090522	1.33333333333333	1.9047619047619	2.33333333333333	32.2334266333744	10.2112872848859	2.26736648556067	-2.2262051102672	2.19790358310026	-2.41142339133497	7.88759253485976	-0.128967870818165	3.08899428030573	568.72934532627	16.0436055954405	12.2366335516405	13.0531301325682	9.80609754377023	6.38045999959401	7.82052332839465	4.90191534639409	6.83985032633575	2.71065562312757	4.53654639471764	1.74722002052355	3.30699097514574	-1.64	31078.5985156737	17.411652892562	7.39162511542013	4.69269415002116	124.079809247724	4.73686295380005	5.74951183328391	0	10.0232911534076	5.90717972935151	0	10.0017902088491	13.8978935824501	4.30521599129623	0	13.8474743993812	30.1833743200078	6.54475640591258	18.5500374227079	23.1564501469781	15.9304708827591	0	9.78531258941744	5.91790604616139	18.742957874899	20.1993103531027	24.2654682738464	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	44.0367560828567	14.8178283374794	5.91790604616139	13.8474743993812	29.1609517493642	0	0	0	95.94	22.4752272886717	13.2123341684008	0	17.3581459275917	5.74951183328391	4.30521599129623	36.8553624132452	0	13.8474743993812	0	9.94411597857734	31.1007415892589	0	11.3594401229015	8.584830028277	1.44544495711253	-0.213228038128831	5.89860276518014	0	3.40834225665575	-2.33417368125701	0.461538461538462	21	2	7	0	0	0	1	0	1	5	2	8	7	0	0	0	1	0.847299999999999	76.5200000000001	4.2839966563652
CHEMBL3594043	COc1ccc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)cc1	14.0058814307786	-3.98977685555652	14.0058814307786	0.140559702275972	0.314316568936873	482.561	460.385	482.130028184	174	0	0.268198770294633	-0.507966244930882	0.507966244930882	0.268198770294633	0.8	1.48571428571429	2.17142857142857	32.2334283671672	10.0219225040623	2.28086853498752	-2.25763679357013	2.37946909229663	-2.26168129957603	7.92807385862667	0.414163042554688	1.73004325299931	1584.80113721932	24.4156383156272	18.8669387937686	19.6834353746963	16.9686949241181	10.8984905330987	12.3385538618994	7.88940174245915	9.6760873145766	5.7263250698847	7.48244072876764	3.96609124005854	5.47434513876427	-4.36	113687977.781737	22.4331051955048	9.11699589783528	4.29143566001669	203.297328909089	9.84339034864076	11.4990236665678	0	0	10.0232911534076	0	4.98397852094721	12.7230129756252	0	0	36.3982024107697	77.8569407364717	11.5830677860779	28.8967542837787	18.2611873329697	32.3009886348558	0	4.98397852094721	0	4.89548347551778	11.4150135325738	109.325083735461	0	22.6259266499618	9.04207894509628	11.3747725493671	11.4990236665678	0	25.6181004413944	10.0232911534076	0	0	114.220567210978	0	22.029827915475	0	79.73	10.0232911534076	13.5243243791696	0	10.6449953088017	28.0272093147321	11.126902983394	23.547747669497	60.7941471877676	36.3982024107697	4.98397852094721	4.73686295380005	34.5579080608779	0	4.60684623714295	10.3374442898963	3.42108718077555	0.750781710926965	29.5875900416489	1.60850824433436	0	-2.4534990989363	0.035714285714286	35	1	6	0	0	0	4	1	5	5	1	7	6	0	0	0	5	6.14300000000001	137.6046	4.18708664335714
CHEMBL3113288	COc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c34)c(O)c3ccccc23)cc1	13.0844278649374	-3.89619869089611	13.0844278649374	0.022474986066256	0.244332314968142	479.543	462.407	479.072196024	166	0	0.261414382007554	-0.506110783153947	0.506110783153947	0.261414382007554	1.03030303030303	1.78787878787879	2.54545454545455	32.233298493912	10.0858523711407	2.1979530906034	-2.14759789993298	2.42993016843111	-2.12930344051175	7.99225651470433	0.414168310445838	1.59616799337013	1584.34648923781	23.0014247532541	17.180948795405	18.8139419572605	15.9586582229861	9.69596908821824	11.9956289167404	6.97950841347233	9.6925595368082	4.99007273857089	7.40547871214777	3.37962500468496	5.39409349557802	-3.83	49139048.6718034	21.0387135247306	8.26186171839346	3.9182427547391	192.483494156437	14.827368869588	28.3690044376178	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	36.0273532232376	30.331835342308	10.7724484289296	28.9154708417612	18.2611873329697	49.4088887447959	0	19.9359140837888	0	14.8169269297048	11.8318924057296	67.2519437656836	0	11.4990236665678	9.45895781825214	5.68738627468356	11.4990236665678	11.7618849493911	40.570036004236	10.0232911534076	0	0	82.0688706953884	0	21.9363263673136	0	130.09	10.0232911534076	13.5243243791696	0	10.6449953088017	43.2946679294681	0	43.659056777121	42.4645694792313	0	24.6580089482409	4.73686295380005	33.9283180676685	1.18036983375638	16.0053713937027	12.5634114323774	1.44468694092773	0.575892976294867	14.7049074218808	2.89778508110492	0	-2.38407648104656	0.045454545454546	33	3	9	0	0	0	3	2	5	8	3	11	6	0	0	0	5	4.1723	125.222	4.38247546511371
CHEMBL3113284	COc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c34)c(O)c3ccccc23)cc1OC	13.2970242368195	-4.0087912834887	13.2970242368195	0.003261096500634	0.217677818481204	509.569	490.417	509.082760708	178	0	0.261553266116232	-0.506110783153947	0.506110783153947	0.261553266116232	0.971428571428571	1.74285714285714	2.51428571428571	32.2332986926803	10.0858514889554	2.21140033199269	-2.15446910792805	2.43232051387884	-2.13318850719141	7.99225915040755	0.353600199276153	1.59828225831331	1670.37979842632	24.5787750224437	18.5118468166793	20.1448399785347	16.9073466279698	10.2250081905807	12.5246680191028	7.32076940582841	10.0338205291643	5.28564336309761	7.68281770338429	3.60845090289685	5.63791421668601	-4.03	121090805.539252	22.7469632845965	8.96445285335212	4.17154232161052	203.961981500341	19.564231823388	22.6194926043339	17.1462008873355	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	36.0273532232376	18.1991012053848	16.8388154973912	36.0252683830387	22.9980502867697	49.4088887447959	0	19.9359140837888	0	14.8169269297048	18.9416899470072	61.185576697222	0	17.2485354998517	14.1958207720522	5.68738627468356	17.2485354998517	11.7618849493911	47.6798335455135	10.0232911534076	0	0	76.0025036269268	0	21.9363263673136	0	139.32	10.0232911534076	13.5243243791696	0	16.3945071420856	43.2946679294681	0	56.8352213868601	30.331835342308	0	24.6580089482409	9.4737259076001	39.694782380639	1.16644098295884	15.9056130744026	12.554333620442	1.38913986204461	0.704308498393789	12.8860210985308	2.88554348163805	0	-1.10284966571628	0.086956521739131	35	3	10	0	0	0	3	2	5	9	3	12	7	0	0	0	5	4.1809	131.774	4.26233037264336
CHEMBL20684	COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1	12.6099832521775	-3.7853658824641	12.6099832521775	0.10901526517147	0.574726536004689	371.418	354.282	371.093977024	134	0	0.261518389305806	-0.50796431582986	0.50796431582986	0.261518389305806	1	1.69230769230769	2.34615384615385	32.2332716847549	10.2671822827145	2.16428419785567	-2.13233293974666	2.26349786246957	-2.14042496140621	7.92345394362261	0.4141689742956	1.85586224451633	987.704608809646	18.570703332936	13.8782733139413	14.694769894869	12.4754949753917	7.65744275609343	9.14060600368782	5.35247088278908	7.0348731241986	3.55181406026218	4.93322396918971	2.22731555154705	3.29378537505879	-3.26	774735.259347874	17.5594192929016	7.32095854252985	4.03748655570985	150.898460868302	15.1601789526471	11.4990236665678	5.81786277783503	0	10.0232911534076	0	4.72209486445209	13.4017755052761	0	0	0	60.6636706846161	11.8842298462966	17.6926672914789	18.2611873329697	27.2159264806097	0	4.98397852094721	0	4.89548347551778	17.148681009736	66.8605142562292	0	11.4990236665678	14.7757464222585	17.1926353272022	11.4990236665678	0	25.6181004413944	10.0232911534076	0	0	71.7559977317469	0	0	0	100.55	10.0232911534076	13.5243243791696	0	10.6449953088017	22.9421471604861	0	31.375265815124	42.5950459823827	0	15.0228619894056	4.73686295380005	32.7902406565622	0	4.29007802940072	12.3724875300244	0.960915268043245	1.04841946551858	15.6777961568616	1.54952964113408	0	-2.27280008087818	0.055555555555556	26	3	7	0	0	0	2	1	3	6	3	8	6	0	0	0	3	3.3402	99.429	6.33724216831843
CHEMBL3961949	COc1ccc(S(=O)(=O)c2ccc3cc(/C=C/C(=O)NO)ccc3n2)cc1	12.7719782642633	-3.75174871275543	12.7719782642633	0.052669248140027	0.397910339177363	384.413	368.285	384.077992612	138	0	0.26686334082565	-0.496767127974962	0.496767127974962	0.26686334082565	1.11111111111111	1.85185185185185	2.51851851851852	32.2279260432395	10.1139719519933	2.19251615293398	-2.06698503648219	2.24060965518379	-2.14269116147143	7.91014757917868	-0.123630506784837	1.95661631948767	1122.5501064732	19.440946820939	14.2865216044051	15.1030181853328	12.9342200815075	7.85966687977928	9.34283012737368	5.58998046917108	7.48653501157924	3.87011765026502	5.54091498484682	2.46349890760166	3.66509987006275	-3.23	1254982.6324287	18.5577964061956	7.56459914035939	3.96552545688467	155.358575410264	4.73686295380005	5.74951183328391	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	6.06636706846161	60.1704081462238	11.4622443212987	17.5219817344116	23.1564501469781	32.7233779046839	0	10.4640751190684	0	9.92144345418702	7.10979754127753	66.2367752146854	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	31.6260058006825	14.6317903204893	0	5.563451491697	70.5947671771754	0	16.9789450389149	0	105.59	15.744432865769	13.2123341684008	0	9.92144345418702	16.8296640425972	5.3862242144648	42.9410355584513	36.3982024107697	0	4.98397852094721	9.94411597857734	30.5872948825206	0	15.4291322624785	9.15506491418203	2.72136891788121	-0.078667334455677	14.3143690647391	2.69851574127807	0	-2.24374511529051	0.052631578947369	27	2	7	0	0	0	2	1	3	6	2	8	5	0	0	0	3	2.5948	99.152	5.86966623150499
CHEMBL3981958	COc1ccc(S(=O)(=O)c2ccc3ccc(/C=C/C(=O)NO)cc3n2)cc1	12.8179212176912	-3.77980167026636	12.8179212176912	0.074631781725035	0.397910339177363	384.413	368.285	384.077992612	138	0	0.266863348121743	-0.496767127974962	0.496767127974962	0.266863348121743	1.11111111111111	1.81481481481482	2.48148148148148	32.2279260432562	10.1182124318655	2.192828302715	-2.06741714920016	2.24070211181603	-2.14273202316959	7.91014783127033	-0.123630525649399	2.00664141221028	1122.5501064732	19.440946820939	14.2865216044051	15.1030181853328	12.9342200815075	7.85966687977928	9.34283012737368	5.58998046917108	7.48653501157924	3.87302348498342	5.54382081956523	2.45365136215147	3.65525232461256	-3.23	1253801.88059748	18.5577964061956	7.56459914035939	3.96552545688467	155.358575410264	4.73686295380005	5.74951183328391	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	12.1327341369232	54.1040410777621	11.4622443212987	17.5219817344116	23.1564501469781	32.7233779046839	0	10.4640751190684	0	9.92144345418702	7.10979754127753	66.2367752146854	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	31.6260058006825	14.6317903204893	0	5.563451491697	70.5947671771754	0	16.9789450389149	0	105.59	15.744432865769	13.2123341684008	0	9.92144345418702	16.8296640425972	11.4622443212987	36.8650154516175	36.3982024107697	0	4.98397852094721	9.94411597857734	30.681129402209	0	15.4723603279194	9.19624339559797	2.60340598126312	-0.108651663859095	14.3787175038815	2.6353530173167	0	-2.27522463099522	0.052631578947369	27	2	7	0	0	0	2	1	3	6	2	8	5	0	0	0	3	2.5948	99.152	5.99567862621736
CHEMBL3953202	COc1ccc(S(=O)(=O)c2ccc3cccc(/C=C/C(=O)NO)c3n2)cc1	12.8823304009136	-3.81815844933652	12.8823304009136	0.099843979373201	0.397910339177363	384.413	368.285	384.077992612	138	0	0.266864646060013	-0.496767127974962	0.496767127974962	0.266864646060013	1.11111111111111	1.85185185185185	2.51851851851852	32.22792604372	10.1003294820925	2.19730698594165	-2.07627996216702	2.25163188442849	-2.14336845579039	7.91015122420615	-0.123629960949038	2.08964808167612	1122.5501064732	19.440946820939	14.2865216044051	15.1030181853328	12.9510568339131	7.86564994392299	9.34881319151738	5.55680117956903	7.45335572197719	3.89543153536703	5.56622886994883	2.51461790997334	3.70915779122372	-3.23	1279918.28933915	18.5577964061956	7.56459914035939	3.81084861500045	155.358575410264	4.73686295380005	5.74951183328391	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	18.1991012053848	42.4742225176035	17.0256958129957	17.5219817344116	23.1564501469781	32.7233779046839	0	10.4640751190684	0	9.92144345418702	7.10979754127753	66.2367752146854	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	31.6260058006825	14.6317903204893	0	5.563451491697	70.5947671771754	0	16.9789450389149	0	105.59	15.744432865769	13.2123341684008	0	9.92144345418702	16.8296640425972	11.4622443212987	36.8650154516175	36.3982024107697	0	4.98397852094721	9.94411597857734	30.8125521433155	0	15.6150167842683	9.19938451753335	2.46688043890456	-0.149059181635546	14.3810601645482	2.5751649105464	0	-2.31766644414755	0.052631578947369	27	2	7	0	0	0	2	1	3	6	2	8	5	0	0	0	3	2.5948	99.152	6.10237290870956
CHEMBL2018679	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCC(O)CC2)cc1	13.3855632716049	-3.88226391250945	13.3855632716049	0.062262377173091	0.720165439138419	399.472	378.304	399.125277152	146	0	0.22712066461955	-0.496767127974666	0.496767127974666	0.22712066461955	1	1.60714285714286	2.21428571428571	32.2279266874995	10.0911322801958	2.29578089377071	-2.31007720057251	2.31211168910833	-2.36986650105437	7.9116537213063	0.144856538111931	1.8642391423351	1092.1388258123	19.7254038713152	15.4464270913081	16.2629236722358	13.4855316765237	9.077856525187	10.5610197727814	6.73826788323104	8.60324431047561	4.90966396796068	6.58538024424459	3.30497466009399	4.65625139741567	-2.71	2820968.12944556	18.6439514804065	7.36700766269407	3.4056617748922	163.086290385733	14.7433000794912	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	12.1327341369232	49.2398456566217	13.0895128118252	29.1426488397761	18.2611873329697	26.688517349485	0	9.96795704189442	0	28.8670530877873	25.0992200839532	48.5309365476929	0	5.74951183328391	9.63677268465053	5.81786277783503	5.74951183328391	0	49.795558161915	9.8372531364175	0	12.841643245852	58.4523800018799	0	11.0334014352325	0	92.62	9.8372531364175	13.5243243791696	0	16.0254098419353	48.5319321040286	0	19.2425316782008	24.2654682738464	17.0326438677737	9.96795704189442	4.73686295380005	31.8905816983698	0	11.1282741507097	9.74709939225973	1.15989230890295	0.912227130049552	13.4481693350741	0.762847954832914	1.054205250384	-2.35329722058273	0.3	28	1	7	0	1	1	2	1	3	7	1	8	4	0	1	1	4	2.4323	105.4376	5.01188715973165
CHEMBL2018684	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCCC(O)C2)cc1	13.3896397864701	-3.90535005668934	13.3896397864701	0.092160336356765	0.720165439138419	399.472	378.304	399.125277152	146	0	0.227120678459268	-0.496767127974666	0.496767127974666	0.227120678459268	1.07142857142857	1.75	2.39285714285714	32.2279266875413	10.0955090749893	2.29936142991329	-2.31485008891043	2.31221302197613	-2.39258683010347	7.91165400706345	0.153319137147884	1.88634738619192	1100.1388258123	19.7254038713152	15.4464270913081	16.2629236722358	13.4855316765237	9.077856525187	10.5610197727814	6.76211352731458	8.62708995455915	4.84169787522241	6.51741415150632	3.37442545027402	4.7257021875957	-2.71	2778463.71964416	18.6439514804065	7.36700766269407	3.4056617748922	163.086290385733	14.7433000794912	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	12.1327341369232	49.2398456566217	13.0895128118252	29.1426488397761	18.2611873329697	26.688517349485	0	9.96795704189442	0	28.8670530877873	25.0992200839532	48.5309365476929	0	5.74951183328391	9.63677268465053	5.81786277783503	5.74951183328391	0	49.795558161915	9.8372531364175	0	12.841643245852	58.4523800018799	0	11.0334014352325	0	92.62	15.9412195241658	13.5243243791696	0	15.739306232022	36.2932477032676	6.42082162292601	19.2425316782008	30.331835342308	10.9662767993121	9.96795704189442	4.73686295380005	31.8963865194583	0	10.9997697782817	9.97723468109603	1.12698034010309	0.857583343701219	13.3808509880205	0.938915429095977	0.951751546680298	-2.37947262643705	0.3	28	1	7	0	1	1	2	1	3	7	1	8	4	0	1	1	4	2.4323	105.4376	5.4672456210075
CHEMBL3221623	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCOCC2)cc1	13.3393634259259	-3.84705451625094	13.3393634259259	0.034012188208617	0.681520784206509	385.445	366.293	385.109627088	140	0	0.227120689228162	-0.496767127974666	0.496767127974666	0.227120689228162	0.962962962962963	1.59259259259259	2.22222222222222	32.2279266111595	10.2767068715333	2.28580253921404	-2.28616863669223	2.30170811607526	-2.3750525054386	7.911652699123	0.121827080733849	1.89028014397165	1062.00986706452	18.8551603833121	14.8301115170824	15.6466080980101	13.0916848264064	8.58051132370173	10.0636745712961	6.11946654347229	7.98444297071686	4.45626721843237	6.13198349471627	3.00246727769562	4.3537440150173	-2.71	1994391.25587609	17.691286697001	7.12844972053875	3.33164189072268	157.040659748647	14.3736356384506	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	12.1327341369232	36.3982024107697	13.0895128118252	36.2524463810537	17.891522891929	26.688517349485	0	9.96795704189442	0	9.92144345418702	38.312984012979	48.5309365476929	0	5.74951183328391	9.63677268465053	5.81786277783503	5.74951183328391	0	51.7988283083519	14.5741160902175	0	0	58.4523800018799	0	11.0334014352325	0	81.62	9.8372531364175	8.41779698432894	0	9.92144345418702	48.9040527872024	0	19.2425316782008	18.1991012053848	23.0990109362353	9.96795704189442	9.4737259076001	37.189066834308	0	11.1761978772991	-0.034012188208617	1.20302673088162	0.958117090257693	13.5508755534022	0	2.18389494260616	-2.31050017387943	0.263157894736842	27	0	7	0	1	1	2	1	3	7	0	8	4	0	1	1	4	2.3078	101.0158	6.05551732784983
CHEMBL1835354	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cc(OC)c(OC)c(OC)c2)cc1	13.5821127104551	-4.02923000913328	13.5821127104551	0.059065754388176	0.395110375557576	481.53	458.346	481.130756456	176	0	0.227126238746584	-0.496767127974666	0.496767127974666	0.227126238746584	0.735294117647059	1.32352941176471	1.85294117647059	32.2279271749944	10.2184158061704	2.26067433202968	-2.16218318178437	2.4088539801753	-2.10336359244071	7.91166500223989	0.324481058964401	1.88179219920732	1414.31476297073	24.2943179720676	19.0256679161432	19.842164497071	16.4040765365464	10.1389165701951	11.6220798177895	7.084061005516	8.94903743276056	5.09030583621214	6.77679709219448	3.40913415649543	4.69652770918408	-4.05	46686816.9892234	23.1197495400443	9.43858302180311	4.27002885928522	196.755761966262	24.2642404192065	5.74951183328391	17.3168864444028	20.6127249483706	0	0	0	18.3857540262234	0	0	12.1327341369232	36.3982024107697	17.8201204116068	44.3680750758604	27.3652487995291	32.3759036241686	0	9.96795704189442	0	9.92144345418702	33.7559787691165	60.6636706846161	0	22.9980473331356	24.2642404192065	11.5052490525186	22.9980473331356	0	46.8249441913335	9.8372531364175	0	0	70.5851141388031	0	11.0334014352325	0	108.87	9.8372531364175	8.41779698432894	0	15.739306232022	39.7188350430517	0	40.5719243020334	48.5309365476929	0	15.2847456459007	18.9474518152002	48.4792416800718	0	9.06962035752981	2.85333737507349	1.45964196828104	1.80986235518358	16.4344133685512	0	0	1.97721622864246	0.166666666666667	34	1	9	0	0	0	3	1	4	9	1	10	8	0	0	0	4	4.2406	127.3645	5.10513034325475
CHEMBL1835272	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)cc1	13.501675170068	-3.99171200501805	13.501675170068	0.077920288485765	0.445592195712877	451.504	430.336	451.120191772	164	0	0.227126238746363	-0.496767127974666	0.496767127974666	0.227126238746363	0.71875	1.28125	1.84375	32.2279269975084	10.2434460739857	2.25612520065666	-2.1405994831721	2.32317018699361	-2.10207542436489	7.9116628025291	0.394525115915866	1.87377447622415	1350.29360655445	22.7169677028779	17.694769894869	18.5112664757967	15.4385513791571	9.60389440368892	11.0870576512833	6.77138659625165	8.63636302349622	4.77702259893302	6.46351385491536	3.13548526330858	4.42287881599723	-3.85	18435097.3264241	21.3846410600599	8.71705547058499	4.14763912162285	185.277274622358	19.5273774654065	17.2485354998517	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	12.1327341369232	36.3982024107697	23.8864874800684	37.2582775345829	22.6283858457291	32.3759036241686	0	9.96795704189442	0	9.92144345418702	26.6461812278389	66.7300377530777	0	17.2485354998517	19.5273774654065	11.5052490525186	17.2485354998517	0	39.715146650056	9.8372531364175	0	0	76.6514812072647	0	11.0334014352325	0	99.64	9.8372531364175	8.41779698432894	0	15.739306232022	33.9693232097678	0	33.4621267607558	48.5309365476929	6.06636706846161	15.2847456459007	14.2105888614001	42.7517104958947	0	9.06622189153439	2.88353607646762	1.55913290032879	1.72732751899766	18.3325066869929	0	0	0.596231096450618	0.130434782608696	32	1	8	0	0	0	3	1	4	8	1	9	7	0	0	0	4	4.232	120.8125	5.20620961530918
CHEMBL1835360	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(C(F)(F)F)cc2)cc1	13.3416605882226	-4.48199366527327	13.3416605882226	0.029305122186615	0.440032585548101	459.449	443.321	459.086447032	164	0	0.415912064511261	-0.496767127974666	0.496767127974666	0.415912064511261	0.84375	1.4375	2	32.2279270814901	10.1730895023	2.30109429180438	-2.1340320652003	2.32342157314332	-2.10424851141664	7.91166197695933	-0.13712103274824	1.81458658951138	1371.95813245892	22.9325106525018	16.5895170021586	17.4060135830863	15.1800197895233	9.28541263928821	10.7685758868826	6.74515528674198	8.61013171398655	4.6378052652628	6.32429652124514	2.99842216617615	4.2858157188648	-3.66	14007723.2693367	21.567454083484	8.11739648938896	4.21573082812781	181.181848257727	10.0536515578064	5.74951183328391	5.81786277783503	14.8632131150867	0	6.17629851744348	0	18.3857540262234	13.1712451430245	0	12.1327341369232	60.6636706846161	5.68738627468356	28.6021339437248	26.3259050811534	32.3759036241686	0	9.96795704189442	0	16.0977419716305	12.4265861452839	78.3598563132363	0	5.74951183328391	10.0536515578064	24.676494195543	5.74951183328391	0	25.4955515675009	16.013551653861	0	5.563451491697	82.7178482757263	0	11.0334014352325	0	81.18	21.577003145558	21.5890421273534	0	21.4266925067056	16.7829132685164	12.1327341369232	43.5079999520472	24.2654682738464	0	15.2847456459007	4.73686295380005	70.3060062832675	0	8.63273888291542	2.45088581034266	0.195031623234897	0.385115975913165	16.6587637826344	-4.48199366527327	0	-2.64654869303476	0.090909090909091	32	1	6	0	0	0	3	1	4	6	1	10	5	0	0	0	4	5.2336	112.7105	6.48148606012211
CHEMBL1835359	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1	13.3378428655413	-3.93206856173539	13.3378428655413	0.099108560090703	0.491003633582475	425.897	409.769	425.060090052	146	0	0.227126238633349	-0.496767127974666	0.496767127974666	0.227126238633349	0.862068965517241	1.48275862068966	2.10344827586207	35.4956922076392	10.2725143875168	2.25331944875601	-2.12667380822464	2.29825224915878	-2.1003742482045	7.91166170796003	0.414161025691545	1.86938690921145	1275.0715395787	20.4325106525018	15.3335880561401	16.9060135830863	13.9686949241181	8.65744816627898	10.5185758868826	6.17693897334053	8.47835118105708	4.26979992091189	6.20826749223372	2.78910067517308	4.20248238553147	-3.16	4447212.02462261	19.1692525983907	7.69245863051103	3.8733542810902	172.623566161433	10.0536515578064	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	23.7336740271557	60.6636706846161	10.7100195884249	23.0386824520278	13.154659938129	43.9768435144011	0	9.96795704189442	0	9.92144345418702	12.4265861452839	77.8190381352807	0	5.74951183328391	10.0536515578064	11.5052490525186	5.74951183328391	11.6009398902325	25.4955515675009	9.8372531364175	0	0	82.7178482757263	5.02263331374133	11.0334014352325	0	81.18	9.8372531364175	8.41779698432894	0	15.739306232022	27.4929328569413	0	19.2425316782008	54.5973036161545	6.06636706846161	15.2847456459007	16.3378028440326	31.7873470661056	5.93951058693899	9.01631052987038	3.47321517771219	1.71208267077195	0.703610077202596	20.1408096043233	0	0	-2.41177460181391	0.047619047619048	29	1	6	0	0	0	3	1	4	6	1	8	5	0	0	0	4	4.8682	112.7185	4.49770947208523
CHEMBL1835358	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(F)cc2)cc1	13.2989539766524	-3.98007953567229	13.2989539766524	0.060219671201815	0.527683277454278	409.442	393.314	409.089640592	146	0	0.227126238633427	-0.496767127974666	0.496767127974666	0.227126238633427	0.862068965517241	1.48275862068966	2.10344827586207	32.2279267623722	10.2691958361637	2.25344858783373	-2.12603223249203	2.29559977154944	-2.10072855078425	7.91165924844727	0.414160730055092	1.86938690921145	1275.0715395787	20.4325106525018	15.3335880561401	16.1500846370678	13.9686949241181	8.65744816627898	10.1406114138734	6.17693897334053	8.04191540058509	4.26979992091189	5.95629117689423	2.78910067517308	4.07649422786173	-3.52	4447212.02462261	18.8253162479485	7.47891474352836	3.74429888293723	166.485835337478	10.0536515578064	11.5667326743298	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	60.6636706846161	5.68738627468356	23.0386824520278	17.5450749858038	32.3759036241686	0	9.96795704189442	0	9.92144345418702	12.4265861452839	78.6136256625852	0	5.74951183328391	10.0536515578064	15.8956641001934	5.74951183328391	0	25.4955515675009	9.8372531364175	5.8172208410459	0	82.7178482757263	0	11.0334014352325	0	81.18	15.6544739774634	12.8082120320038	0	15.739306232022	22.4702995432	0	43.5079999520472	36.3982024107697	0	15.2847456459007	4.73686295380005	44.9133220550344	0	8.86864677815571	2.72921965545477	1.4696272523906	0.204218540768467	18.5420352445641	0	0	-2.47706952636809	0.047619047619048	29	1	6	0	0	0	3	1	4	6	1	8	5	0	0	0	4	4.3539	107.6665	5.65757731917779
CHEMBL1835355	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1	13.3389539766524	-3.93069681962291	13.3389539766524	0.100219671201814	0.485490581439931	406.467	388.323	406.109961436	146	0	0.227126238633388	-0.496767127974666	0.496767127974666	0.227126238633388	0.862068965517241	1.48275862068966	2.10344827586207	32.2279267295219	10.2564811700744	2.25325005775087	-2.12736714754392	2.29691716874933	-2.10086840086618	7.91166007963112	0.41416099975784	1.86938690921145	1271.82642708086	20.4325106525018	15.5329738523205	16.3494704332482	13.9686949241181	8.75714106436918	10.2403043119636	6.29205441643787	8.15703084368244	4.33626185297202	6.02275310895436	2.82233164120315	4.10972519389179	-3.65	4447212.02462261	18.7012126386906	7.40228677086571	3.69817259535318	167.660190631564	15.7873190349686	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	12.1327341369232	60.6636706846161	11.3747725493671	23.0386824520278	13.154659938129	38.0632898988522	0	9.96795704189442	0	9.92144345418702	18.1602536224461	72.7964048215393	0	5.74951183328391	15.7873190349686	17.1926353272022	5.74951183328391	0	25.4955515675009	9.8372531364175	0	0	82.7178482757263	0	11.0334014352325	0	107.2	9.8372531364175	8.41779698432894	0	15.739306232022	28.1576858178836	0	19.2425316782008	54.5973036161545	6.06636706846161	15.2847456459007	10.4705304309622	31.7901361817519	0	9.02052949420509	2.90283076656589	8.05338860517843	0.706535113094665	20.186488871745	0	0	-2.40990903254093	0.047619047619048	29	3	7	0	0	0	3	1	4	7	2	8	5	0	0	0	4	3.797	112.1209	5.01592296609717
CHEMBL1835356	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1	13.3470841206853	-3.93921367157974	13.3470841206853	0.095839527168893	0.485490581439931	406.467	388.323	406.109961436	146	0	0.227126238665131	-0.496767127974666	0.496767127974666	0.227126238665131	0.896551724137931	1.58620689655172	2.24137931034483	32.2279267295238	10.2541057625187	2.25358860456809	-2.1286082020483	2.29856509378354	-2.1014535673462	7.91166024667367	0.414161005803524	1.88357964602391	1289.07642708086	20.4325106525018	15.5329738523205	16.3494704332482	13.9686949241181	8.75714106436918	10.2403043119636	6.29550874013182	8.16048516737638	4.31220559175579	5.99869684773813	2.87230492191639	4.15969847460503	-3.65	4336889.60958239	18.7012126386906	7.40228677086571	3.69817259535318	167.660190631564	15.7873190349686	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	18.1991012053848	54.5973036161545	11.3747725493671	23.0386824520278	13.154659938129	38.0632898988522	0	9.96795704189442	0	9.92144345418702	18.1602536224461	72.7964048215393	0	5.74951183328391	15.7873190349686	17.1926353272022	5.74951183328391	0	25.4955515675009	9.8372531364175	0	0	82.7178482757263	0	11.0334014352325	0	107.2	9.8372531364175	8.41779698432894	0	15.739306232022	28.1576858178836	0	19.2425316782008	54.5973036161545	6.06636706846161	15.2847456459007	10.4705304309622	31.8063313385712	0	9.01213779184513	2.88329325711766	8.05590470572615	0.691456428505491	20.2203458491602	0	0	-2.41946937092586	0.047619047619048	29	3	7	0	0	0	3	1	4	7	2	8	5	0	0	0	4	3.797	112.1209	5.06550154875643
CHEMBL1835357	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(O)c2)cc1	13.3223927626606	-3.97046367157974	13.3223927626606	0.044731390602117	0.516920139557076	407.451	390.315	407.093977024	146	0	0.227126238689823	-0.507886140438782	0.507886140438782	0.227126238689823	0.896551724137931	1.58620689655172	2.24137931034483	32.2279267402049	10.264089493401	2.25384639832882	-2.12735197041891	2.30161134942283	-2.10037240903903	7.91165965916914	0.414159860452878	1.88357964602391	1289.07642708086	20.4325106525018	15.4028371786308	16.2193337595586	13.9686949241181	8.69207272752435	10.1752359751187	6.22037429654564	8.08535072379021	4.2717325352443	5.95822379122664	2.83954598639628	4.12693953908493	-3.65	4336889.60958239	18.7012126386906	7.40228677086571	3.69817259535318	167.114533686747	15.1601789526471	11.4990236665678	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	18.1991012053848	48.5309365476929	11.7537533431452	23.0386824520278	18.2611873329697	32.3759036241686	0	9.96795704189442	0	9.92144345418702	12.4265861452839	72.7964048215393	0	11.4990236665678	10.0536515578064	11.5052490525186	11.4990236665678	0	30.6020789623416	9.8372531364175	0	0	82.7178482757263	0	11.0334014352325	0	101.41	9.8372531364175	13.5243243791696	0	21.4888180653059	22.4702995432	0	31.375265815124	48.5309365476929	0	15.2847456459007	4.73686295380005	31.7451143029952	0	8.91538010728983	12.4757275889088	1.49133480886998	0.666743374663164	19.4166232698315	0	0	-2.46092345255852	0.047619047619048	29	2	7	0	0	0	3	1	4	7	2	8	5	0	0	0	4	3.9204	109.3733	5.78781239559604
CHEMBL1835270	COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccccc2)cc1	13.3048387503149	-3.89783930933484	13.3048387503149	0.119437778197699	0.548696853813012	391.452	374.316	391.099062404	140	0	0.22712623863327	-0.496767127974666	0.496767127974666	0.22712623863327	0.785714285714286	1.39285714285714	2.03571428571429	32.2279266427706	10.2737864687778	2.2527554363853	-2.12502289025224	2.29400497217323	-2.10015210507212	7.91165844373545	0.414161042133103	1.88521369533916	1224.97799656433	19.5622671644987	15.0329738523205	15.8494704332482	13.5748480740008	8.55778232725141	10.0409455748458	6.03607135229416	7.90104777953873	4.1993673187977	5.88585857478005	2.77736491471656	4.06475846740521	-3.45	3117882.01093514	17.9386647277183	7.28286545510938	3.3936962508132	162.320299934551	10.0536515578064	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	48.5309365476929	5.68738627468356	23.0386824520278	13.154659938129	32.3759036241686	0	9.96795704189442	0	9.92144345418702	12.4265861452839	78.8627718900009	0	5.74951183328391	10.0536515578064	11.5052490525186	5.74951183328391	0	25.4955515675009	9.8372531364175	0	0	88.784215344188	0	11.0334014352325	0	81.18	9.8372531364175	8.41779698432894	0	15.739306232022	16.7829132685164	5.68738627468356	19.2425316782008	30.331835342308	36.3982024107697	15.2847456459007	4.73686295380005	31.7224843628974	0	9.05570722579155	2.96081971214412	1.83432632646467	0.756386792754037	22.6234722269177	0	0	-2.36986331363609	0.047619047619048	28	1	6	0	0	0	3	1	4	6	1	7	5	0	0	0	4	4.2148	107.7085	5.89962945488244
CHEMBL2048749	COc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)NO)ccc32)cc1	12.8747924384018	-3.7438270859882	12.8747924384018	0.152212253001395	0.407162503200361	372.402	356.274	372.077992612	134	0	0.267655458051717	-0.496767112000264	0.496767112000264	0.267655458051717	1.15384615384615	1.88461538461538	2.53846153846154	32.2333252218804	10.1344118222817	2.18438927418909	-2.08360740367579	2.24447396234196	-2.14290015078994	7.8971961293371	-0.123630386900516	1.99688027393009	1082.47187390122	18.7338400397525	13.7865216044051	14.6030181853328	12.4510568339131	7.58403387778478	9.02409720658542	5.41976927940548	7.23469917636577	3.83210384085714	5.53630067003843	2.51919229759727	3.87265309656108	-3.1	926189.216023184	17.7143417041661	7.02560865446053	3.32392600832929	149.693436847556	4.73686295380005	5.74951183328391	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	6.06636706846161	54.1040410777621	17.6590878929118	17.5219817344116	23.1564501469781	32.909415921674	0	9.45250250635831	0	4.89548347551778	7.10979754127753	66.3672517178369	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	30.6144331879724	14.8178283374794	0	5.563451491697	65.6992837016576	0	16.9789450389149	0	97.63	15.9304708827591	13.2123341684008	0	4.89548347551778	22.2158882570619	0	47.0439179698399	36.3982024107697	0	0	9.94411597857734	32.0076913562682	0	11.1988359305061	9.19238770194565	2.7178180392962	-0.074620387896001	12.9339540764719	4.17135224571176	0	-2.23075229563724	0.055555555555556	26	2	7	0	0	0	2	1	3	6	2	8	5	0	0	0	3	2.4055	96.479	6.09691001300806
CHEMBL2048750	COc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)NO)ccc32)cc1OC	13.0873888102838	-3.8564196785808	13.0873888102838	0.061332623371765	0.372543715825334	402.428	384.284	402.088557296	146	0	0.267794343354391	-0.492868817996477	0.492868817996477	0.267794343354391	1.07142857142857	1.82142857142857	2.5	32.233325414295	10.134411257107	2.20605698588149	-2.11412254510704	2.31159305133797	-2.14294472205168	7.89724778507155	-0.123630785851946	2.03190290171884	1164.38061609421	20.3111903089421	15.1174196256794	15.9339162066071	13.3997452388968	8.11307298014724	9.55313630894788	5.76103027176156	7.57596016872186	4.12767446538385	5.81363966127495	2.74849938699394	4.1179173912234	-3.3	2291536.54428413	19.4612675167277	7.74852514767558	3.57248712438463	161.171924191459	9.4737259076001	0	11.4990236665678	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	6.06636706846161	41.9713069408389	23.7254549613734	24.6317792756891	27.8933131007782	32.909415921674	0	9.45250250635831	0	4.89548347551778	14.2195950825551	60.3008846493752	0	11.4990236665678	14.9538225057213	0	11.4990236665678	0	37.7242307292499	14.8178283374794	0	5.563451491697	59.632916633196	0	16.9789450389149	0	106.86	15.9304708827591	13.2123341684008	0	4.89548347551778	27.9654000903459	0	60.220082579579	24.2654682738464	0	0	14.6809789323774	37.6928940848791	0	11.1500080525436	9.19486615474652	2.66657363929688	0.088404954481864	11.103899668742	4.13327405346149	0	-0.946587274818181	0.105263157894737	28	2	8	0	0	0	2	1	3	7	2	9	6	0	0	0	3	2.4141	103.031	6.03151705144607
CHEMBL3908418	COc1ccc(Sc2cccc(C(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)[C@H](O)C[C@@H]([C@H]3C)[C@]64OO5)c2)cc1	13.3113043545076	-0.953743102145087	13.3113043545076	0.002075744258147	0.405127246176669	542.65	508.378	542.197439048	204	0	0.33998232185893	-0.496767178258122	0.496767178258122	0.33998232185893	1.05263157894737	1.84210526315789	2.60526315789474	32.1665806254106	9.56980519470927	2.70630155003685	-2.60221494765707	2.60244575220375	-2.7165451606146	7.99003510645987	-0.576848041398014	1.21585214989676	1185.35551054683	26.6561252916334	21.9947743006149	22.8112708815426	18.2201310095826	13.2340079978889	14.0505045788167	11.0919577402207	12.2388909270347	8.80231878398594	9.7998227254386	6.60086973826216	7.47770210603152	-2.14	458018438.136645	26.1016718956531	9.80039233372329	4.33280545860428	226.358621226571	24.0539792100409	5.74951183328391	11.8910775403189	12.0771378819058	0	5.96930528795185	0	14.569679090584	0	0	31.675726417234	68.1478559709353	33.9655067124457	18.7772154207228	38.6236583006249	17.731190237343	0	0	23.6716241846456	79.8968252288585	7.10979754127753	54.0943880393899	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.7618849493911	48.2578120340431	23.9857307679124	23.6716241846456	50.3916651436187	58.3219034987284	0	0	0	92.68	36.0414870979249	9.90106457891253	0	23.6716241846456	18.405094737549	21.9613004072455	0	24.9380495591302	56.3120438786125	6.92373719969062	28.7225937217124	23.8781908575129	1.54843672173734	27.1967380759381	10.957900680354	-0.420416278733591	-1.05432488076107	15.095239765027	-0.201007448824523	5.86355763755317	1.63568487019656	0.551724137931034	38	1	8	1	4	5	2	0	2	9	1	9	5	1	4	5	7	5.18200000000001	137.1923	4.88605664769316
CHEMBL4175385	COc1ccc([C@@H]2C/C(=N/OCc3cn(-c4ccc(C(N)=O)cc4)nn3)c3cc(CC=C(C)C)c(OC)cc3O2)cc1	11.352486416932	-0.486329773264976	11.352486416932	0.118096718230196	0.202763758522822	567.646	534.382	567.248169156	216	0	0.248197720822305	-0.496768180113993	0.496768180113993	0.248197720822305	1.0952380952381	1.85714285714286	2.52380952380952	16.6288053797591	9.92988499513317	2.28516565948988	-2.28213397827107	2.39574778347523	-2.21608689529039	6.03886212138312	0.099999736164767	1.40346820215255	1620.25190128334	29.6392529547588	24.0343199465336	24.0343199465336	20.338070191192	13.4982562652358	13.4982562652358	10.1065818911308	10.1065818911308	6.90367620668391	6.90367620668391	4.60952285465371	4.60952285465371	-5.12	3460555536.0383	28.4101814101508	12.591277173913	6.4347173615197	243.886846631469	24.781844922299	29.0464298824485	6.60688196451292	5.90717972935151	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	34.1509565962318	73.8597684849325	23.6140916747816	31.8155099316224	23.8427146292086	11.6188647321222	0	14.9938698391011	10.8893802039127	39.3999659974945	14.2195950825551	106.457372854769	0	22.9359217745353	19.9442563385623	0	17.2485354998517	0	40.8323296537784	17.8652921711756	0	59.1145335557638	83.6653516198829	0	5.68738627468356	0	123.08	5.90717972935151	4.79453718407182	0	12.7108483522612	23.4277129427554	46.0092710420391	5.57310453006927	49.3637098631598	30.331835342308	41.4576412053832	24.781844922299	19.0853323644401	0	17.175881303621	12.9284432684779	11.9440571279439	1.71234676278218	18.5658000737305	4.86132938046146	4.25791413164473	3.3022289202317	0.25	42	2	10	0	1	1	3	1	4	9	1	10	10	0	0	0	5	5.3368	158.3119	4.79371395558757
CHEMBL4168912	COc1ccc([C@@H]2C/C(=N/OCc3cn(-c4ccccc4CO)nn3)c3cc(CC=C(C)C)c(OC)cc3O2)cc1	9.66393870197639	-0.263932573048389	9.66393870197639	0.090524118464003	0.197380467412566	554.647	520.375	554.252920188	212	0	0.16211328246075	-0.496768180113993	0.496768180113993	0.16211328246075	1.07317073170732	1.8780487804878	2.60975609756098	16.6288071472896	9.929884948164	2.28521300491276	-2.28213575321333	2.39584649674236	-2.21608805113771	6.03859520025413	0.123686741318625	1.42951783376651	1554.81406766163	28.7690094667557	23.7030417635666	23.7030417635666	19.9822281435355	13.4312212061629	13.4312212061629	9.98228331135113	9.98228331135113	6.89609349606169	6.89609349606169	4.6906744727798	4.6906744727798	-4.63	2461264354.79882	27.9187469173705	12.6947579411147	6.41280124142912	239.179667586609	24.1547048399775	29.0464298824485	6.60688196451292	0	0	0	0	4.68180293514519	0	5.09868180830104	52.3500578016166	55.6606672795477	23.6140916747816	38.4223918961353	24.1547048399775	5.7116850027707	0	14.9938698391011	5.15571272675054	46.0068479620074	14.2195950825551	106.457372854769	0	22.9359217745353	14.2105888614001	0	17.2485354998517	0	40.0316773192676	24.4721741356885	0	54.319996371692	83.6653516198829	0	5.68738627468356	0	100.22	0	5.10652739484071	0	19.3177303167741	17.8642614510584	51.5727225337361	5.57310453006927	25.0982415893133	54.5973036161545	41.4576412053832	19.0481774451368	19.1309771384091	0	5.84119270181545	22.6735011346795	7.03960355344528	2.22488186199086	19.3231359173967	4.92295595526854	4.19565473329276	3.31476367036853	0.28125	41	1	9	0	1	1	3	1	4	9	1	9	10	0	0	0	5	5.7302	155.7168	4.57593547458251
CHEMBL399121	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O	12.200590356513	-0.612957294028723	12.200590356513	0.024904809145881	0.788540412753528	302.282	288.17	302.079038168	114	0	0.173909225339385	-0.507678567044852	0.507678567044852	0.173909225339385	1.13636363636364	1.90909090909091	2.59090909090909	16.4941450097206	9.95041399451172	2.30669373960838	-2.25940231141104	2.42085643087284	-2.20017911335918	6.02289404219531	0.084414412202643	1.98360304137644	752.541517747961	15.853006672199	11.7375940542158	11.7375940542158	10.4904023006419	6.6203546055489	6.6203546055489	5.00311165192158	5.00311165192158	3.559668702463	3.559668702463	2.51837799804775	2.51837799804775	-2.89	96144.8272214267	14.064397136113	5.14206850555855	2.28226975429463	125.713748445264	24.7933080921222	28.915953379297	17.2822686129328	0	0	0	4.79453718407182	0	0	0	6.06636706846161	17.6961856286202	12.1327341369232	13.5306191642035	29.587845276194	5.78324494636494	0	0	0	12.5247880106743	7.10979754127753	41.458738325702	0	28.7475591664195	9.4737259076001	0	28.7475591664195	0	28.2126246721646	0	0	28.4462281781401	30.331835342308	0	0	0	96.22	6.1039663877483	20.1141193685939	0	40.7655653941236	11.3129633249809	6.06636706846161	19.2425316782008	12.1327341369232	0	0	9.4737259076001	10.6580622601938	0	12.200590356513	29.1021199540933	0.65918173133451	-0.40870461121904	7.10184151650151	-0.588052484882842	0	1.44162794413245	0.1875	22	3	6	0	1	1	2	0	2	6	3	6	2	0	0	0	3	2.5185	76.7469	4.39794000867204
CHEMBL4065320	COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3ccccc3)O2)cc1O	10.5742134338558	-1.14601095993953	10.5742134338558	0.039735712186109	0.530190752647774	459.498	434.298	459.16818752	174	0	0.202779585482733	-0.504246155527685	0.504246155527685	0.202779585482733	0.823529411764706	1.47058823529412	2	16.532851295291	9.81621472365895	2.45833643742103	-2.3210461207478	2.52862311016468	-2.27408678135648	5.71658818652251	0.099493290902442	1.96914509595714	1253.01807908407	24.2943179720676	19.416278116402	19.416278116402	16.5042288300509	10.5654764225483	10.5654764225483	7.69200329480739	7.69200329480739	5.92324536854833	5.92324536854833	4.25819347913022	4.25819347913022	-4.31	61508746.7209518	22.8686987169908	9.27890889550208	3.73310981561294	197.88917595668	28.7908421638409	5.75916487165618	28.5990981441193	5.74951183328391	0	0	0	0	5.26189155473849	0	36.3982024107697	24.2654682738464	23.111176098017	40.0815160079717	28.7908421638409	5.75916487165618	5.26189155473849	0	0	12.0218724339097	28.4391901651101	82.9271296897764	0	34.8167804792118	18.9474518152002	0	28.7475591664195	0	33.5457175599508	10.3379137647837	11.3311128675308	23.111176098017	66.2367752146854	0	5.75916487165618	0	90.17	5.60105081098369	10.3684189495792	0	12.1703334562099	45.4572197182551	5.563451491697	28.4391901651101	24.2654682738464	36.3982024107697	6.06922131279227	23.6843147690002	28.5311188275943	0	0	20.591835445649	1.42839821113631	2.10876036267992	20.4265672844104	0.234259731670446	0	6.09572680352623	0.222222222222222	34	1	7	0	1	1	3	0	3	7	1	7	7	0	0	0	4	5.02538	126.2138	5.02365002099673
CHEMBL4082843	COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC3=C(CCCC3=O)O2)cc1O	12.6635522349691	-1.02653817082388	12.6635522349691	0.007763762912572	0.744578770397259	426.465	400.257	426.167853172	164	0	0.202779585436263	-0.504246155542214	0.504246155542214	0.202779585436263	0.870967741935484	1.54838709677419	2.09677419354839	16.5329279602907	9.79958859077702	2.47346082606194	-2.32137436992704	2.52992228723316	-2.27719907268841	5.97075005700704	-0.115718390375441	1.92907987171956	1030.88360707464	22.1729976285079	18.1118818089775	18.1118818089775	14.9662240275901	10.0924169486939	10.0924169486939	7.58495640792932	7.58495640792932	5.98021241253375	5.98021241253375	4.41599546509002	4.41599546509002	-3.35	12995927.7772852	20.9039618755139	8.05691266632892	3.33801911310217	180.690019358852	28.7908421638409	5.75916487165618	34.3823430904843	5.74951183328391	0	0	4.79453718407182	0	0	0	6.06636706846161	30.6862898967724	35.9624723822413	28.4391901651101	33.5853793479128	5.78324494636494	0	0	0	31.2843373026877	28.4391901651101	52.7910077274275	0	28.7475591664195	18.9474518152002	0	28.7475591664195	0	39.3289625063158	15.1324509488556	0	36.810189475098	41.6641047440335	0	0	0	83.45	5.60105081098369	9.90106457891253	0	11.5327567796488	59.1562330953361	11.984273114623	7.10979754127753	33.4621267607558	18.1991012053848	0	23.6843147690002	28.3182818721816	0	12.6635522349691	10.4767805826162	1.1043408814143	2.58944537408372	8.79129582388511	2.33255173596579	0	6.14041816155092	0.375	31	1	7	1	1	2	2	0	2	7	1	7	6	0	0	0	4	4.0976	113.1228	4.76955107862173
CHEMBL597209	COc1ccc([C@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2)cc1	12.6614153617013	-1.65768858489728	12.6614153617013	0.049387282690854	0.447334018173873	412.295	383.063	412.216952428	160	0	0.47496329935595	-0.496768196999311	0.496768196999311	0.47496329935595	1	1.63333333333333	2.16666666666667	16.4653814013348	9.74661871958669	2.27496795219864	-2.22906911433473	2.21245777628185	-2.47662625385169	6.43212426663919	-0.121609131735791	2.17064739143518	812.037422093688	22.0956473593183	17.5389391242297	17.5389391242297	14.2949327532822	9.95142685070475	9.95142685070475	7.58652539442006	7.58652539442006	4.680604576158	4.680604576158	3.13368723038633	3.13368723038633	-2.83506493506493	3450361.90074648	23.4439337353232	11.3758074864279	7.20384398521579	177.155303787223	25.4184853119447	5.74951183328391	0	5.90717972935151	5.90717972935151	7.11839233422436	9.58907436814364	0	0	0	44.1793097416893	42.1676474346308	5.563451491697	25.5136525912173	24.3739824720757	18.9327517929274	0	10.6335772080127	5.91790604616139	38.672151072247	7.10979754127753	65.7242065995485	0	5.74951183328391	15.3704401618127	0	5.74951183328391	0	42.0317870822027	4.79453718407182	5.91790604616139	48.652398641847	54.5973036161545	0	0	0	107.89	19.1014257612381	19.6371195182756	0	24.1530871277904	17.7337849479069	5.563451491697	0	55.6407340889704	19.9138414678429	10.6335772080127	4.73686295380005	5.17414854926475	0	25.316338831089	24.7043996235305	1.22228907946711	-0.628778155046782	15.2354255632743	0.374207593135714	3.86463965357377	-0.096004071621718	0.363636363636364	30	4	7	0	0	0	2	0	2	5	4	8	10	0	0	0	2	2.0993	115.8375	5.95467702121334
CHEMBL4073822	COc1ccc([C@H]2SS[C@@]34C[C@@]5(O)[C@@H](ON3C(=O)[C@@H]2N(C)C4=O)[C@H](O)C=C[C@H]5Cl)c(O)c1OC	13.760162430713	-1.79691690295902	13.760162430713	0.108766198628212	0.29748601989966	531.008	507.824	530.058435376	184	0	0.27181740320027	-0.50393613203707	0.50393613203707	0.27181740320027	1.23529411764706	1.97058823529412	2.64705882352941	35.4957469411517	9.76800282000881	2.70400404816078	-2.57171993171018	2.62478878487994	-2.77062317153106	8.77045946125531	-0.316355642193538	1.613239182285	1091.09826286472	24.5766213113306	18.3750296876492	20.7639517955231	16.101243835178	10.3967835231157	13.046205448176	8.58822572274974	11.6781282069446	6.78601907319918	10.6230177028843	5.01071314939551	8.97214997650479	-1.83	41019879.7322026	23.8906325091119	8.10371733576945	3.02182279834463	207.662142538188	29.6932178229727	23.8508244156283	11.4990236665678	10.620469069488	11.814359458703	0	14.4266629518803	0	5.06321772496535	11.6009398902325	39.8062032349028	6.06636706846161	19.0319450973002	24.846620980743	39.2199710440025	45.003095301709	0	9.96312745581583	0	45.7696291729463	21.2672670652323	29.848225842288	0	17.2485354998517	9.4737259076001	0	17.2485354998517	33.188735843006	92.4632056843113	14.4266629518803	0	17.2342111446052	24.284774350591	0	0	0	129	51.1631670087233	24.9086565526658	0	17.9198452894938	11.3129633249809	15.8571157013521	49.1131149861372	12.1327341369232	0	0	25.9122543815692	10.5437566081396	6.39708684298832	33.0092870302263	32.2090386639678	-1.42367953908343	-0.762520890421773	2.20205144199936	0.15965718129145	0	6.60976710533678	0.523809523809524	34	3	10	1	4	5	1	0	1	10	3	13	3	0	4	4	6	1.1841	124.4964	6.29242982390206
CHEMBL2041926	COc1ccc2[nH]c(-c3ccc[nH]3)c(C3CC(=O)N(C)C3=O)c2c1	12.5838398368607	-0.484577664399094	12.5838398368607	0.153072378642815	0.727407690616488	323.352	306.216	323.126991404	122	0	0.236574581947865	-0.496742961721399	0.496742961721399	0.236574581947865	1.25	2.08333333333333	2.70833333333333	16.4653252021851	9.93011861734978	2.39577174805096	-2.10768336698977	2.40533770825711	-2.24867042821552	6.08823656682767	-0.13651124593659	1.9840847033927	939.983807657996	16.8445705037617	13.4205171324055	13.4205171324055	11.5965554505246	7.73625067497522	7.73625067497522	5.95668871024509	5.95668871024509	4.6431863473252	4.6431863473252	3.36010544816052	3.36010544816052	-3.02	566482.654918792	14.5645843179018	5.26325105790012	2.02986012308322	137.968727331973	14.7048199956945	5.74951183328391	0	11.814359458703	0	0	14.4889840989941	0	0	0	0	30.331835342308	36.1317136009943	24.4155595771358	14.3259373219437	22.7172843907841	0	14.8678667727449	0	12.3387276690874	14.1574695239547	42.0921304056181	0	17.1373678229808	4.73686295380005	0	5.74951183328391	0	40.8396957554026	9.58907436814364	0	17.9021791607844	36.5286789139211	0	22.290780921778	0	78.19	5.91790604616139	9.58907436814364	0	18.235181081629	5.74951183328391	27.854232413475	11.9475817135277	7.10979754127753	36.5286789139211	9.96795704189442	4.73686295380005	5.32500582640463	0	32.3517552437642	0.903148148148148	3.47122590702948	-0.09372525090283	9.54460372574956	2.01999566956412	0	3.14465739690938	0.222222222222222	24	2	6	0	1	1	1	2	3	3	2	6	3	0	1	1	4	2.6439	89.7724	4.43179827593301
CHEMBL2041925	COc1ccc2[nH]c(-c3ccc[nH]3)c(C3CC(=O)NC3=O)c2c1	12.2157842813051	-0.498466553287982	12.2157842813051	0.163397817460317	0.648785034320126	309.325	294.205	309.11134134	116	0	0.234221469762812	-0.496742961721406	0.496742961721406	0.234221469762812	1.21739130434783	2.08695652173913	2.73913043478261	16.4653209965688	9.93072562387392	2.35502355966716	-2.08649595404882	2.39000616177334	-2.21030098623889	6.09025016833299	-0.1246336665719	1.991310035151	908.711289176344	15.9743270157587	12.4733035369055	12.4733035369055	11.169035095596	7.3418234839753	7.3418234839753	5.57812260997906	5.57812260997906	4.23029330127139	4.23029330127139	3.16585450364335	3.16585450364335	-3.02	363060.522762783	13.6297487882527	5.01459626198226	2.10558082839585	131.393813730981	14.7048199956945	5.74951183328391	0	11.814359458703	0	0	14.90586297215	0	0	0	0	30.331835342308	29.0840416183171	24.4155595771358	14.3259373219437	22.7172843907841	0	15.2847456459007	0	12.3387276690874	7.10979754127753	42.0921304056181	0	17.1373678229808	10.0536515578064	0	5.74951183328391	0	28.892114041875	9.58907436814364	0	17.9021791607844	36.5286789139211	0	22.290780921778	0	86.98	5.91790604616139	9.58907436814364	0	18.235181081629	5.74951183328391	27.854232413475	0	7.10979754127753	36.5286789139211	15.2847456459007	4.73686295380005	5.29867480788612	0	30.3630586262283	3.28015030549257	3.42839616402116	-0.288535814016965	9.49468167359536	1.98787761400857	0	1.60236328945158	0.176470588235294	23	3	6	0	1	1	1	2	3	3	3	6	3	0	1	1	4	2.3017	85.1451	5.22184874961636
CHEMBL2041922	COc1ccc2[nH]c(-c3ccc[nH]3)cc2c1	5.20055154006047	0.879199735449735	5.20055154006047	0.879199735449735	0.672621911874092	212.252	200.156	212.094963004	80	0	0.119111151943342	-0.496743143544067	0.496743143544067	0.119111151943342	1.0625	2	2.75	16.4652807633969	10.2072058837619	2.03793460283855	-1.96898344496537	2.25336279374737	-1.79953996840029	5.85917989372809	0.415191665421924	2.15744703879315	607.943910532399	10.9578191578136	8.94970017479125	8.94970017479125	7.86450464295571	5.1717735124543	5.1717735124543	3.71998973562879	3.71998973562879	2.71603429530225	2.71603429530225	1.88066741555145	1.88066741555145	-2.16	11255.248756767	9.09401744719926	3.45045389996964	1.37234766798818	93.0669700432283	14.7048199956945	5.74951183328391	0	0	0	0	0	0	0	0	0	36.3982024107697	17.0997685036941	18.4976535309745	4.73686295380005	10.9029249320811	0	9.96795704189442	0	0	7.10979754127753	42.5950459823827	0	17.1373678229808	4.73686295380005	0	5.74951183328391	0	17.077754583172	0	0	0	42.5950459823827	0	22.290780921778	0	40.81	0	0	0	0	0	28.0402927550619	0	7.10979754127753	36.5286789139211	16.034324110356	4.73686295380005	5.20055154006047	0	6.54296280549257	1.15643518518519	3.2998332388511	0.879199735449735	12.156008361678	1.9180787037037	0	1.68026376291257	0.076923076923077	16	2	3	0	0	0	1	2	3	1	2	3	2	0	0	0	3	3.1716	64.6374	4.58502665202918
CHEMBL1940433	COc1ccc2[nH]c(-c3cccs3)c(Sc3cc(OC)c(OC)c(OC)c3)c2c1	5.52095733606421	0.581876094701221	5.52095733606421	0.581876094701221	0.387191644524499	427.547	406.379	427.091200152	150	0	0.202838551471015	-0.496742433620874	0.496742433620874	0.202838551471015	0.862068965517241	1.62068965517241	2.20689655172414	32.1666303143548	10.2070552812255	2.18965609925678	-2.13842602680733	2.4699517110208	-1.94871814925694	7.99362203613289	0.322765999251156	1.88054056306687	1110.38357338519	20.3801044096945	16.5682918963002	18.2012850581556	14.1768963530957	8.89564065022781	10.5917900424104	6.18104406296275	8.21251521244844	4.58382179473647	6.57074621496232	3.20742218579318	5.11336754526814	-2.77	6952653.06945717	19.5422768225251	8.30580854234131	3.63150922102132	177.113839155765	23.9314303361474	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	11.3367858779347	17.8282520178527	41.7782651812356	20.6938918831166	39.0102653536599	18.9474518152002	34.0015957594069	0	4.98397852094721	0	9.79096695103555	28.4391901651101	47.8446322496972	0	33.5691225216854	18.9474518152002	0	22.9980473331356	23.0986708273258	33.4231686860573	0	0	0	57.6355992007328	0	21.4740001206308	0	52.71	0	0	0	0	17.2485354998517	32.137331711249	4.8771471937013	51.537860992436	24.2654682738464	28.563142496798	18.9474518152002	21.9469287921908	3.35247599509143	6.84877322688335	3.18192048790489	2.14458005270009	2.66045247599856	14.1636817469948	0	0	6.53452055556944	0.181818181818182	29	1	5	0	0	0	2	2	4	6	1	7	7	0	0	0	4	6.082	118.3847	6.09691001300806
CHEMBL2041932	COc1ccc2[nH]c(-n3cccn3)c(C3=C(Br)C(=O)NC3=O)c2c1	12.3188672367095	-0.459572756571764	12.3188672367095	0.198727796674225	0.674299890594565	387.193	376.105	386.001452312	120	0	0.26549373941505	-0.496742752088743	0.496742752088743	0.26549373941505	1.25	2.08333333333333	2.70833333333333	79.9187317664517	10.0374877614741	2.33296726023158	-2.05425916392408	2.37552828691084	-2.22115038614153	9.11838546175904	-0.122780694367999	2.09647355227455	1017.55353655862	16.8445705037617	12.4612381505385	14.0472346896532	11.5965554505246	7.05430807828783	7.84730634784518	5.18298360611222	5.97598187566957	3.84241786323959	4.5990366593514	2.76674725492048	3.24418143667105	-2.87	549648.178525486	14.7052496878955	5.34347542634322	2.06887662717896	143.969831340385	9.72084147474726	11.5673746111189	0	0	11.814359458703	0	14.90586297215	4.68180293514519	5.09868180830104	0	0	40.1954121717958	28.8600635670042	17.1652746255515	14.3259373219437	44.2203328188027	0	20.0812518683998	0	0	7.10979754127753	46.7049794629743	0	11.5673746111189	10.0536515578064	0	5.74951183328391	15.9299438979493	33.688620264374	9.58907436814364	0	5.563451491697	41.1415279712773	0	22.2938922399854	0	89.01	11.814359458703	9.58907436814364	0	10.055477084274	17.1308261028159	10.9029249320811	0	30.2516546881105	18.1991012053848	31.3293928312039	4.73686295380005	7.09808134133283	3.22267691798942	27.4212943279163	7.28300595238095	1.65655281557067	0.332347122490973	7.26714246346687	3.39658308925422	0	1.57231596959772	0.0625	24	2	7	0	1	1	1	2	3	5	2	8	3	0	0	0	4	2.1246	90.9694	4.58502665202918
CHEMBL2041913	COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)N(C)C4=O)c2c1	12.7292291036785	-0.282086928907365	12.7292291036785	0.278407501889645	0.548638486325911	319.32	306.216	319.095691276	118	0	0.277809830060559	-0.496742760277405	0.496742760277405	0.277809830060559	1.125	1.95833333333333	2.75	16.4653252400369	10.0518053013048	2.37782032195416	-2.04576258152187	2.37963553509522	-2.24297692036322	6.30582009518387	0.069113670517111	2.10034716996982	1198.85881999857	16.5850574797679	13.0832736775293	13.0832736775293	11.6133922029302	7.56383607538076	7.56383607538076	5.94287381762103	5.94287381762103	4.76407105827131	4.76407105827131	3.60523892894802	3.60523892894802	-3.28	705586.405166617	13.1858047150742	4.16776344077721	1.36093746538645	135.772413403049	14.1215360810091	11.4434398281324	0	0	11.814359458703	0	14.4889840989941	0	0	0	0	30.331835342308	29.5336647008361	23.706650468207	14.3259373219437	39.1369100404814	0	14.2845828580595	0	0	14.1574695239547	47.7860584004666	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	40.2564118407172	0	0	20.8464538546891	36.5286789139211	0	27.3225505817784	0	66.81	0	9.58907436814364	0	11.814359458703	17.0068913198294	27.3225505817784	11.9475817135277	11.5104921475393	36.5286789139211	4.98397852094721	4.73686295380005	7.1058840388007	0	29.8713482615268	1.64680555555556	3.47717120181406	0.145554794448644	9.48990024250441	1.80956018518519	0	3.12044238683128	0.111111111111111	24	1	6	0	1	1	1	3	4	4	1	6	1	0	0	0	5	2.8082	89.7357	4.19382002601611
CHEMBL2041912	COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1	12.361173548123	-0.370049891870328	12.361173548123	0.366370464852608	0.530425793830517	305.293	294.205	305.080041212	112	0	0.275456641687854	-0.496742760277412	0.496742760277412	0.275456641687854	1.1304347826087	2	2.82608695652174	16.4653210082939	10.0521942628953	2.33189377588087	-2.04583523574694	2.3640210832564	-2.20138280859037	6.30772582750053	0.087792181664902	2.11553956138938	1166.43673087758	15.7148139917648	12.1360600820293	12.1360600820293	11.1858718480016	7.16940888438084	7.16940888438084	5.55679998489298	5.55679998489298	4.40755825663473	4.40755825663473	3.43707300345202	3.43707300345202	-3.28	453370.970932635	12.2825694940125	3.92069069735674	1.37380962841407	129.197499802057	14.1215360810091	11.4434398281324	0	0	11.814359458703	0	14.90586297215	0	0	0	0	30.331835342308	22.4859927181589	23.706650468207	14.3259373219437	39.1369100404814	0	14.7014617312153	0	0	7.10979754127753	47.7860584004666	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	28.3088301271895	0	0	20.8464538546891	36.5286789139211	0	27.3225505817784	0	75.6	0	9.58907436814364	0	11.814359458703	17.0068913198294	27.3225505817784	0	17.7073357191524	30.331835342308	10.3007671249535	4.73686295380005	7.04830302028219	0	27.9419456254724	4.01371937200806	3.37915910808768	-0.035366879776601	9.43021699420509	1.78956018518519	0	1.59912924120265	0.058823529411765	23	2	6	0	1	1	1	3	4	4	2	6	1	0	0	0	5	2.466	85.1084	4.18045606445813
CHEMBL3618273	COc1ccc2[nH]cc(-c3nc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cs3)c2c1	12.8071197966229	-0.338708532795833	12.8071197966229	0.311109116486101	0.437791013056811	439.493	418.325	439.120191772	160	0	0.274657454846725	-0.496742751488152	0.496742751488152	0.274657454846725	1	1.74193548387097	2.38709677419355	32.1334817360926	10.1515340653007	2.17835765346515	-2.13869923664553	2.39883995588294	-2.12319214414307	7.13040423974462	0.101817550933205	1.61011831939885	1222.15910415331	21.9574546788841	17.4381552226105	18.2546518035382	15.0707432032131	9.29941370301879	10.1790665142737	6.51990234826728	7.3780052001253	4.77874184762326	5.65431404462567	3.25376829517152	4.08367331105535	-3.72	16599244.8125985	20.5486524189031	8.56572792502993	3.86892031242758	182.286703509395	29.2482189401537	16.4510635249851	11.4990236665678	5.74951183328391	5.90717972935151	0	4.79453718407182	4.98397852094721	0	11.3367858779347	0	18.1991012053848	45.8634031774638	28.4391901651101	23.741988999272	33.8342768140509	0	9.96795704189442	0	0	33.7559787691165	47.6026696792355	0	33.5691225216854	24.2642404192065	5.68738627468356	22.9980473331356	11.3367858779347	44.3143269363561	0	0	10.4884651789203	41.908741684387	0	21.4740001206308	0	94.7	0	4.79453718407182	0	5.90717972935151	28.6298497693837	27.2235119539147	32.6661785017673	24.6225944486667	24.3959447769979	15.2847456459007	18.9474518152002	21.3079433218565	1.39370145595479	20.5622479629925	6.26690504535378	2.69170262188206	1.76471179084233	9.1103697007984	1.87879523825141	0	6.19028952873492	0.181818181818182	31	2	8	0	0	0	2	2	4	7	2	9	7	0	0	0	4	4.5781	120.0099	4.02530412809032
CHEMBL3409062	COc1ccc2[nH]cc(/C=C(\C#N)c3cc(OC)c(OC)c(OC)c3)c2c1	9.73874362244898	0.470345332577476	9.73874362244898	0.470345332577476	0.661257905143572	364.401	344.241	364.14230712	138	0	0.202799844963359	-0.496742766588867	0.496742766588867	0.202799844963359	0.962962962962963	1.66666666666667	2.22222222222222	16.5301611838095	10.0201860241236	2.15463149531444	-2.1340172209397	2.3997062391971	-1.96348250834306	5.98236992878598	0.324027766436226	2.14214792026053	1019.00160584838	19.3885405781318	15.6216586416828	15.6216586416828	13.1424215104851	8.22053148900425	8.22053148900425	5.73936233574426	5.73936233574426	4.31693623082252	4.31693623082252	2.93995388877384	2.93995388877384	-3.59	1745328.8882522	18.2085681807728	7.74878896551912	3.39859603625022	157.091074646399	23.9314303361474	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	5.26189155473849	0	0	41.9713069408389	22.6632199953911	40.0815160079717	18.9474518152002	22.5520495689842	5.26189155473849	4.98397852094721	0	0	28.4391901651101	47.6555818973151	0	29.0672686459279	18.9474518152002	0	22.9980473331356	0	33.4231686860573	0	11.3311128675308	11.126902983394	36.5286789139211	0	22.5520495689842	0	76.5	0	5.26189155473849	0	0	28.385091521618	22.215888257062	0	40.5719243020334	30.4719648838318	11.0531998337395	18.9474518152002	21.4174683104286	0	3.20481539047105	10.7059118323255	2.98671539616255	2.22509798259167	11.5251528744724	3.67896541950113	0	6.25587279404709	0.190476190476191	27	1	6	0	0	0	2	1	3	5	1	6	6	0	0	0	3	4.26648	104.4327	7.26760624017703
CHEMBL4249161	COc1ccc2[nH]cc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NO3)c2c1	5.76384897014361	-0.185233712312086	5.76384897014361	0.185233712312086	0.69566363645112	382.416	360.24	382.152871804	146	0	0.20280065931224	-0.496742948132557	0.496742948132557	0.20280065931224	0.964285714285714	1.71428571428571	2.35714285714286	16.6440849360072	9.98954563110354	2.2760969281573	-2.1347647775288	2.40691741809908	-2.03448201955912	6.02410167238403	0.086773578138809	1.64276590797397	1015.44713293117	19.6729976285079	16.2370137133332	16.2370137133332	13.6768963530957	8.86193448169714	8.86193448169714	6.40570264774186	6.40570264774186	4.9346273254341	4.9346273254341	3.47705071782468	3.47705071782468	-3.35	4336063.60416485	18.0338703242874	7.342542312877	2.98375466977317	162.34517305843	28.769018919884	5.74951183328391	17.6029900543161	5.74951183328391	0	0	0	0	0	0	5.15571272675054	30.331835342308	34.6474931100141	34.1508751678808	23.7850403989368	16.6146099348518	0	4.98397852094721	5.15571272675054	12.5247880106743	28.4391901651101	47.6555818973151	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	39.1348536888281	4.83758858373663	0	23.6516909940683	41.6843916406717	0	10.9029249320811	0	74.3	0	0	0	6.1039663877483	23.6693571227777	33.4910247515297	0	28.4391901651101	36.5286789139211	10.1396912476977	23.7850403989368	21.6214841227459	0	9.04337209729571	5.37947005203724	3.76078575970486	2.51881116263415	9.68041933003069	2.4032801345847	0	6.42571067430004	0.285714285714286	28	1	7	0	1	1	2	1	3	6	1	7	6	0	0	0	4	4.068	105.9287	4.3707943428977
CHEMBL4517765	COc1ccc2[nH]cc(CCNC(=S)N/N=C/c3ccccn3)c2c1	5.28886888565693	0.476484210968338	5.28886888565693	0.476484210968338	0.360841488823926	353.451	334.299	353.131031228	128	0	0.186467208900928	-0.496742968066514	0.496742968066514	0.186467208900928	1.36	2.28	3.08	32.0920471011599	10.1101225577965	2.04913776548506	-2.06428872039085	2.23178722886761	-2.32964720660399	7.79775114227468	0.415164329483977	1.49144556937096	875.563626698251	17.4849168953091	13.8212897570074	14.6377863379351	12.2583514930731	7.87994914720039	8.28819743766425	5.3559339595998	5.76418225006366	3.70517025746309	3.94079491767802	2.45092720062495	2.60569390091039	-2.93	768443.465100171	16.9113868358266	8.25204068917298	4.54272572159548	150.861189181263	15.0376300787536	5.74951183328391	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	6.06636706846161	54.5339818999778	29.8413684812198	19.0183261156613	4.73686295380005	34.4478358393878	0	20.7105370430111	5.10140752573972	6.42082162292601	13.6545539471901	60.0492690405413	0	5.74951183328391	15.4794429549168	0	5.74951183328391	12.2178734430467	34.9495484533446	6.42082162292601	0	11.2573794865455	53.8932970797355	0	10.9029249320811	0	74.33	0	0	0	0	11.6571932906373	28.7671863831394	5.563451491697	19.5212416924259	42.5950459823827	25.8119445687509	16.9547363968467	5.28886888565693	5.21545790937791	7.41564727878435	8.84427337450873	5.86100747485301	0.849403066398294	11.6283078586263	6.18895787261429	0.703475607835727	1.67126733801112	0.166666666666667	25	3	6	0	0	0	1	2	3	4	3	7	6	0	0	0	3	2.6122	104.1221	6.2518119729938
CHEMBL4244687	COc1ccc2c(C3CC(c4ccncc4)=NO3)c[nH]c2c1	5.64535052910053	-0.064527588813304	5.64535052910053	0.064527588813304	0.804415321142638	293.326	278.206	293.11642672	110	0	0.159835228146503	-0.496686980286179	0.496686980286179	0.159835228146503	1.22727272727273	2.09090909090909	2.90909090909091	16.6438520521748	10.0035130652104	2.2571515374919	-2.06802924533573	2.34458037291684	-2.00712880269683	6.01175350446988	0.08677770429522	1.62124173598264	839.491152462086	14.9409468209391	12.1141829758208	12.1141829758208	10.8476678905501	7.13053135158112	7.13053135158112	5.22757632083035	5.22757632083035	3.95022028773232	3.95022028773232	2.78009901143963	2.78009901143963	-2.82	288239.337370599	12.8858560950206	5.18165052005094	2.10897939615653	127.129359007666	14.5584300584839	5.74951183328391	6.1039663877483	0	0	0	4.98397852094721	0	0	0	5.15571272675054	24.2654682738464	53.1075473217019	12.8214825440482	9.57445153753668	16.6146099348518	0	9.96795704189442	5.15571272675054	12.5247880106743	7.10979754127753	60.0492690405413	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	22.7894395859426	4.83758858373663	0	23.6516909940683	54.0780787838978	0	10.9029249320811	0	59.5	0	0	0	6.1039663877483	0	39.9118463744557	0	19.5034846845037	36.5286789139211	15.123669768645	9.57445153753668	5.25211883234097	0	12.9490702092638	5.37027158394222	4.16207637079932	0.835152678610471	9.8896758907879	6.20836720465148	0	1.66660056293714	0.176470588235294	22	1	5	0	1	1	1	2	3	4	1	5	3	0	0	0	4	3.4372	84.0677	4.98088370955293
CHEMBL4246316	COc1ccc2c(C3CC(c4ccncc4)=NO3)cn(Cc3ccc(Cl)cc3)c2c1	6.04716441794645	-0.129140736541531	6.04716441794645	0.129140736541531	0.423576393141493	417.896	397.736	417.12440456	150	0	0.159842980824058	-0.496686855022494	0.496686855022494	0.159842980824058	1.1	1.9	2.66666666666667	35.495691869574	10.0035128829229	2.27014493014076	-2.06907391443759	2.3640052930018	-2.01521654059661	6.30092986530949	0.086637177660987	1.50238175843691	1216.6785945549	20.5014247532541	16.4558689022751	17.2117978482935	14.7078412358562	9.75379250264409	10.1317569756533	7.29393348498562	7.7303692654576	5.4157378247313	5.66771414007079	3.86001800740515	3.98600616507489	-3.31	16080330.0389872	18.7017826537907	7.84125495187979	3.52577563066151	179.064633041604	14.141551185328	5.74951183328391	6.1039663877483	0	0	0	4.98397852094721	0	0	0	28.8893867539063	41.9616539024667	59.1582363237395	18.3381832616645	9.57445153753668	28.2155498250843	0	9.55107816873857	5.15571272675054	19.0695444165869	7.10979754127753	94.9008221198261	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.6009398902325	22.3725607127868	11.3823449896492	0	29.2151424857653	78.3435470577443	5.02263331374133	10.9029249320811	0	48.64	0	0	0	6.1039663877483	0	51.4792360941096	5.563451491697	19.5034846845037	42.4645694792313	33.0363686040254	21.1753914277692	7.68868822524965	6.04716441794645	9.93606589495156	6.22210224864138	5.37037337176727	0.824602791989156	17.980148908122	6.29683266822697	0.727803056981899	1.6839961939015	0.166666666666667	30	0	5	0	1	1	2	2	4	5	0	6	5	0	0	0	5	5.6123	118.261	4.02181948306259
CHEMBL3597212	COc1ccc2c(Sc3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3)[nH]c2c1	5.52853449655804	0.579903591895385	5.52853449655804	0.579903591895385	0.395367864808305	421.518	398.334	421.134779216	154	0	0.202838551470958	-0.49668696977092	0.49668696977092	0.202838551470958	0.733333333333333	1.43333333333333	2.03333333333333	32.1665808483454	10.134639896245	2.184234885987	-2.13962465237969	2.46334308849436	-1.94895534656772	7.99351558939043	0.32276609479492	1.87783362734198	1145.76355987055	21.087211190881	17.3147441442156	18.1312407251433	14.6768963530957	9.41115604586184	10.2276526267896	6.5697680465538	7.65354500304063	4.87871084910563	5.97827686317425	3.42575614782563	4.55228453716101	-3.25	10169664.7274739	20.0403043570369	8.6308864265928	3.6612426035503	179.473475885354	23.9314303361474	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	0	42.0937202916992	29.8289197655434	21.243558233962	39.6498188775749	18.9474518152002	22.6648098814722	0	4.98397852094721	0	9.79096695103555	28.4391901651101	60.6636706846161	0	34.2554268196811	18.9474518152002	0	22.9980473331356	11.7618849493911	33.4231686860573	0	0	0	70.4546376356517	0	22.1603044186265	0	52.71	0	0	0	0	17.2485354998517	37.700783202946	0	40.2010751145013	42.4645694792313	23.183079726332	18.9474518152002	21.9227509120928	1.6493109882842	5.67043740026875	1.11889332430503	3.18366483476106	2.64651550484748	20.2808985807362	0	0	6.52752845470437	0.166666666666667	30	1	5	0	0	0	3	1	4	5	1	6	7	0	0	0	4	6.02050000000001	120.5077	9.52287874528034
CHEMBL411877	COc1ccc2c(c1)-c1c(N3CCNCC3)nc3ccccc3c1C2=O	13.2371258503401	0.076516203703704	13.2371258503401	0.076516203703704	0.605394837125946	345.402	326.25	345.147726848	130	0	0.194602191436873	-0.496744665698837	0.496744665698837	0.194602191436873	1.03846153846154	1.84615384615385	2.65384615384615	16.4653258457489	10.012691218115	2.33708559070267	-2.30063294952774	2.45688187089981	-2.43718958172763	6.28330137413702	0.103997790596156	1.8450582036575	1038.85079128574	17.6729976285079	14.5808027810012	14.5808027810012	12.7751882454787	8.8922634283001	8.8922634283001	6.68024580167203	6.68024580167203	5.25763889499599	5.25763889499599	3.98527379227146	3.98527379227146	-2.92	2062415.89305185	15.3439304953429	5.81405870133466	2.13606593513526	151.152563400926	14.9535612886569	11.5673746111189	5.78324494636494	0	0	0	4.79453718407182	4.98397852094721	0	0	18.1991012053848	24.2654682738464	53.8190558049031	12.6264982588938	9.53140013787187	22.504032656281	0	10.3007671249535	0	0	38.1887328957783	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	44.05604663224	0	0	15.9214401674658	42.4645694792313	0	22.029827915475	0	54.46	0	4.79453718407182	0	5.78324494636494	0	70.9031311336383	0	7.10979754127753	42.4645694792313	10.2166983348568	9.72084147474726	5.40725025195263	0	20.4829445389267	4.29725901606944	4.24653953556731	1.73334259784161	13.5864310647098	0	3.59814893550012	1.64808405943236	0.238095238095238	26	1	5	1	1	2	2	1	3	5	1	5	2	0	1	1	5	2.8644	102.2462	4.9734667354767
CHEMBL3093028	COc1ccc2c(c1)-c1cnc(n1C)OCCCCCCCCO2	6.0473082010582	0.646890589569161	6.0473082010582	0.646890589569161	0.785667264128269	330.428	304.22	330.194342692	130	0	0.295966500803975	-0.496739673772534	0.496739673772534	0.295966500803975	1	1.70833333333333	2.45833333333333	16.4951371346942	10.1084135802276	2.15309042669332	-2.13560312400772	2.34701433148219	-2.03689623410142	5.69290804509435	0.27263181313724	1.93291368238422	666.626666007936	16.7778101141225	14.5854273886424	14.5854273886424	11.7920249978843	8.75091288015374	8.75091288015374	6.16536412725226	6.16536412725226	4.4356453314524	4.4356453314524	2.99583201756618	2.99583201756618	-2.17	437288.516373021	16.679544674836	8.08465368417219	3.8328975001157	143.111502893075	14.2105888614001	11.4990236665678	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	25.683286491704	31.0407444512369	12.6111234743742	32.2143330367649	14.2105888614001	0	0	9.55107816873857	7.04767198267719	38.5249297375561	20.3235614703034	24.3959447769979	0	28.7668679927001	14.2105888614001	0	17.5094885061546	0	29.8746396390419	7.04767198267719	0	38.5249297375561	24.3959447769979	0	11.2573794865455	0	45.51	0	0	0	0	12.6173468040998	42.2049283634782	25.683286491704	7.10979754127753	36.0107164074665	4.98397852094721	14.2105888614001	19.24317540289	0	4.42499338624339	0	1.94707766439909	1.66588582346519	6.54448459939531	8.91224882582612	1.45069310594608	3.64477452516819	0.526315789473684	24	0	5	0	1	1	1	1	2	5	0	5	1	0	0	0	3	4.2075	93.8880000000001	4.39794000867204
CHEMBL4461452	COc1ccc2c(c1)/C(=N\O)C(=O)N2Cc1cn(Cc2ccc(C(=O)NO)cc2)nn1	12.6959201593925	-0.589294813722303	12.6959201593925	0.061761295312431	0.307517880342905	422.401	404.257	422.133867676	158	0	0.280901545435527	-0.496741726881296	0.496741726881296	0.280901545435527	1.19354838709677	1.96774193548387	2.64516129032258	16.4693119429862	10.1202303529406	2.35053838038735	-2.14664011502841	2.32941089534531	-2.29293242848317	6.53802892597377	-0.112002958593634	1.50441450961748	1171.05846139273	21.9574546788841	16.3882557557814	16.3882557557814	15.0327384007523	9.18449212923025	9.18449212923025	6.76829401379616	6.76829401379616	4.8658147742768	4.8658147742768	3.33661505065369	3.33661505065369	-4.25	15459550.3189847	20.0403043570369	8.24084081632653	3.80917159763314	175.662900343401	14.8440257094278	11.4434398281324	5.7116850027707	0	11.814359458703	0	14.7963273929209	10.1618995332664	0	5.09868180830104	22.5018319593286	35.895286834005	11.126902983394	32.0835401993993	24.7404433714983	23.2134307361573	0	20.4739664372223	5.15571272675054	13.0895128118252	12.009707272128	71.0456955207838	0	5.74951183328391	15.1168692827717	5.68738627468356	5.74951183328391	0	50.0442178914069	17.884049995897	0	27.1788196540113	53.8171257775949	0	0	0	142.17	11.814359458703	14.7963273929209	0	12.2564414086833	34.8024854921225	5.563451491697	12.009707272128	58.8233125841107	0	15.4677796307064	9.94411597857734	6.78525911527101	0	25.5488438877478	29.3253541483853	4.33371301780862	-0.491114412980476	11.7300190325961	1.70724332325523	0.547515724048011	1.51316616386841	0.15	31	3	11	0	1	1	2	1	3	9	3	11	6	0	0	0	4	1.1791	107.3262	5.85387196432176
CHEMBL409424	COc1ccc2c(c1)/C(=N\O)c1c-2c(N2CCNCC2)nc2ccccc12	9.88699310279667	0.577670776643991	9.88699310279667	0.577670776643991	0.42490512658835	360.417	340.257	360.15862588	136	0	0.137491952363276	-0.496743704898621	0.496743704898621	0.137491952363276	1.07407407407407	1.88888888888889	2.66666666666667	16.4655553172187	10.0111602127963	2.32952473732481	-2.30125787256183	2.45862749776901	-2.43720212719732	6.30446357142747	0.319560566936601	1.85424211315091	1071.20982395215	18.3801044096945	15.0669816815373	15.0669816815373	13.3131930479395	9.11174608081814	9.11174608081814	6.79972845419008	6.79972845419008	5.37787504172244	5.37787504172244	4.10834323451659	4.10834323451659	-3.12	3534498.12385845	16.0827689894588	6.24506998209283	2.36971068279711	156.634636038416	20.1608143134341	17.2790596138896	0	0	0	0	0	4.98397852094721	0	0	23.3548139321354	29.8289197655434	48.2556043132061	12.6264982588938	9.94411597857734	22.4324727126868	0	10.3007671249535	5.15571272675054	0	38.1887328957783	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	49.191739713423	0	0	11.126902983394	47.6202822059818	0	22.029827915475	0	69.98	0	5.20725302477729	0	0	5.7116850027707	70.9031311336383	0	7.10979754127753	42.4645694792313	15.3724110616073	9.72084147474726	5.3942344804466	0	7.32655769715294	17.96003564427	5.38175944297472	1.69348167044596	13.946482085118	0	3.65588435721192	1.64156462237992	0.238095238095238	27	2	6	1	1	2	2	1	3	6	2	6	2	0	1	1	5	2.86	106.2392	5.31336373073771
CHEMBL258702	COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2c(N2CCNCC2)nc2ccccc12	5.86594781431091	0.573395668835333	5.86594781431091	0.573395668835333	0.347753294200422	445.567	414.319	445.247775232	172	0	0.137491953111918	-0.496743704895787	0.496743704895787	0.137491953111918	1.06060606060606	1.87878787878788	2.66666666666667	16.6277135837293	10.0111078753907	2.33244954281064	-2.30138060094603	2.46067221571802	-2.43720811562076	6.30489478810276	0.135220016951889	1.6708275301867	1184.76095459613	22.7858818036303	19.5965503155608	19.5965503155608	16.169035095596	11.5936503582648	11.5936503582648	8.78106845309	8.78106845309	6.27466399580006	6.27466399580006	4.65481383436596	4.65481383436596	-3.16	55408192.4247919	21.6734786423665	9.37092382085011	4.14002700513098	194.538491757914	24.691059603244	23.8859415784025	0	0	0	0	0	4.98397852094721	0	0	23.3548139321354	50.3450853538238	54.8003607191187	12.6264982588938	9.57445153753668	22.4324727126868	0	15.200676855804	5.15571272675054	6.42082162292601	65.4357152315582	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	76.1313787552761	4.83758858373663	0	17.54772460632	47.6202822059818	0	22.029827915475	0	62.22	0	0	0	0	6.60688196451292	89.5803941652476	0	7.10979754127753	12.1327341369232	59.5437873733697	19.7141427852344	5.55442627418277	0	15.5458833088339	9.24002810815501	6.24741967491517	1.83081088968084	14.5300401007255	0.921354954018644	5.29836481282102	5.83167187666713	0.384615384615385	33	1	7	1	1	2	2	1	3	7	1	7	7	0	1	1	5	3.3541	133.5757	5.27736607746619
CHEMBL1243199	COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2c(O)nc2ccccc12	10.6474410397002	-0.001921652665249	10.6474410397002	0.001921652665249	0.41034910587746	377.444	354.26	377.173941596	144	0	0.219679437756999	-0.496743704829919	0.496743704829919	0.219679437756999	1.07142857142857	1.89285714285714	2.67857142857143	16.6277224719139	10.0264101995594	2.31435099655955	-2.09311824677032	2.45272353076977	-2.14096286230505	6.29666352037798	0.135218757142448	1.83543299937025	1060.32148811882	19.6729976285079	16.2681231908146	16.2681231908146	13.5965554505246	9.25408804504454	9.25408804504454	7.04402029382323	7.04402029382323	4.85813400444427	4.85813400444427	3.54935131059709	3.54935131059709	-3.12	3223059.81433978	18.2529675654424	7.48039598500312	3.1594759422259	163.569092352241	19.5808886632279	18.0680788005675	0	5.87998833643537	0	0	0	4.98397852094721	0	0	23.3548139321354	50.3450853538238	23.0578836037714	18.1899497505908	14.6809789323774	16.6146099348518	0	9.88388825179769	5.15571272675054	6.42082162292601	34.3567798770574	53.5914724626253	0	22.7564031531133	4.73686295380005	0	11.6295001697193	0	55.0588805264665	4.83758858373663	0	17.54772460632	47.6202822059818	0	22.029827915475	0	67.18	0	5.10652739484071	0	5.87998833643537	17.8820184589806	46.3083692692945	0	7.10979754127753	56.5599134445857	15.0396009785482	9.57445153753668	5.39427909532347	0	12.1475852630615	16.0520906943152	4.69911704830897	0.723650973245129	13.4608041470848	0.878916682413706	1.44920868848764	5.69434740775966	0.272727272727273	28	1	6	1	0	1	2	1	3	6	1	6	6	0	0	0	4	3.6501	110.1578	5.36151074304536
CHEMBL1243135	COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2cnc2ccccc12	5.70419359410431	0.582669910556815	5.70419359410431	0.582669910556815	0.385407678391312	361.445	338.261	361.179026976	138	0	0.119081436673916	-0.496743704980789	0.496743704980789	0.119081436673916	1.03703703703704	1.88888888888889	2.7037037037037	16.627698412647	10.0340510281679	2.28292894927286	-2.08953623124585	2.40938097896287	-2.14092774587579	6.28848708230548	0.135219827796919	1.7837796561867	1011.61056534099	18.8027541405048	15.8982598645043	15.8982598645043	13.1858718480016	9.10374847388656	9.10374847388656	6.90548412154023	6.90548412154023	4.7810794750104	4.7810794750104	3.46680622356964	3.46680622356964	-2.92	2234852.56604007	17.4916497101427	7.36757952875188	3.26107665633566	158.774858600045	14.4743612683872	18.0680788005675	0	0	0	0	4.98397852094721	0	0	0	23.3548139321354	50.3450853538238	34.8181786670814	12.6264982588938	9.57445153753668	16.6146099348518	0	9.88388825179769	5.15571272675054	6.42082162292601	34.3567798770574	59.7883160342384	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	49.9523531316258	4.83758858373663	0	17.54772460632	53.8171257775949	0	22.029827915475	0	46.95	0	0	0	0	6.60688196451292	57.5835057637622	0	7.10979754127753	36.5286789139211	41.2676790808258	9.57445153753668	5.42653887423503	0	12.4690709298718	5.62714965461493	6.10365408534601	0.804748740800779	14.2026219853312	2.85737811791383	1.55360324106175	5.78856770415798	0.272727272727273	27	0	5	1	0	1	2	1	3	5	0	5	6	0	0	0	4	3.9445	108.493	5.24795155218056
CHEMBL258920	COc1ccc2c(c1)/C(=N\OCCCN)c1c-2c(N2CCNCC2)nc2ccccc12	5.70261448097758	0.488395668835334	5.70261448097758	0.488395668835334	0.370705336448041	417.513	390.297	417.216475104	160	0	0.137491953111918	-0.496743704895787	0.496743704895787	0.137491953111918	1.09677419354839	1.93548387096774	2.74193548387097	16.6276890001887	10.0111084403882	2.33220807202765	-2.3013744576814	2.46054910782149	-2.43720808445555	6.30488154839076	0.143477547475545	1.75982622903673	1138.26297863918	21.2085315344407	17.7266869892504	17.7266869892504	15.3131930479395	10.7912436917119	10.7912436917119	7.7664676624012	7.7664676624012	5.87346066252362	5.87346066252362	4.35736967924567	4.35736967924567	-3.16	24648461.59423	19.7828171005783	8.52861111872543	3.49465229227362	181.38866455593	25.5248173495557	23.8859415784025	0	0	0	0	0	4.98397852094721	0	0	23.3548139321354	42.794497794382	48.2556043132061	12.6264982588938	9.57445153753668	22.4324727126868	0	10.3007671249535	10.8893802039127	6.42082162292601	51.3403712662038	53.5914724626253	0	16.8764148166779	20.687228765819	5.81786277783503	5.74951183328391	0	57.1361250590712	4.83758858373663	0	17.54772460632	47.6202822059818	0	22.029827915475	0	85	0	0	0	0	13.1516383704255	83.035637759335	0	7.10979754127753	24.2654682738464	33.5715122669922	20.2920975356461	5.5170640152296	0	13.182360964052	9.11098300863373	11.7471448172459	1.8018301734274	14.4018730769524	0.761632731796422	4.79506790826038	1.68204330440216	0.333333333333333	31	3	7	1	1	2	2	1	3	7	2	7	6	0	1	1	5	2.7512	124.0761	5.52578373592375
CHEMBL258919	COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2c(N2CCNCC2)nc2ccccc12	5.81136448097758	0.526590113279778	5.81136448097758	0.526590113279778	0.374168616471535	431.54	402.308	431.232125168	166	0	0.137491953111977	-0.496743704895787	0.496743704895787	0.137491953111977	1.0625	1.875	2.65625	16.6282726579213	10.0111124921358	2.33244046523941	-2.30138659032159	2.46053055934688	-2.43720975631474	6.30489090078494	0.126149825295151	1.72698582714017	1168.45116363971	22.0787750224437	18.8894435343742	18.8894435343742	15.669035095596	11.0936503582648	11.0936503582648	8.42751506249673	8.42751506249673	6.06349963841176	6.06349963841176	4.43288563835699	4.43288563835699	-3.16	34054950.5319509	20.7265692146323	8.76298184584065	3.67416849378517	188.173549643517	24.691059603244	23.8859415784025	0	0	0	0	0	4.98397852094721	0	0	23.3548139321354	43.9242637308978	54.8003607191187	12.6264982588938	9.57445153753668	22.4324727126868	0	15.200676855804	5.15571272675054	0	65.4357152315582	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	76.1313787552761	4.83758858373663	0	11.126902983394	47.6202822059818	0	22.029827915475	0	62.22	0	0	0	0	6.60688196451292	83.1595725423216	0	7.10979754127753	26.2280781022776	50.6041561347659	14.5584300584839	5.54098963506431	0	15.4073245414783	9.19687649581346	6.20826215671454	1.82281782774838	14.4907496903082	0	5.08469514834663	5.74828450452614	0.36	32	1	7	1	1	2	2	1	3	7	1	7	6	0	1	1	5	2.964	128.9587	5.33629907461035
CHEMBL1243198	COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2c(O)nc2ccccc12	10.6199433353844	-0.005918183631477	10.6199433353844	0.005918183631477	0.43542151417293	363.417	342.249	363.158291532	138	0	0.219679437757057	-0.496743704829919	0.496743704829919	0.219679437757057	1.07407407407407	1.88888888888889	2.66666666666667	16.62828159605	10.0264177996746	2.31435873962095	-2.09512744037005	2.45258159137034	-2.16941756030745	6.29666008731349	0.126148928413596	1.91710862397361	1044.26643367032	18.9658908473214	15.561016409628	15.561016409628	13.0965554505246	8.75408804504455	8.75408804504455	6.69046690322995	6.69046690322995	4.64696964705597	4.64696964705597	3.32742311458811	3.32742311458811	-3.12	1976860.6874037	17.301662414966	6.88716291301185	2.97755617632745	157.204150237844	19.5808886632279	18.0680788005675	0	5.87998833643537	0	0	0	4.98397852094721	0	0	23.3548139321354	43.9242637308978	23.0578836037714	18.1899497505908	14.6809789323774	16.6146099348518	0	9.88388825179769	5.15571272675054	0	34.3567798770574	53.5914724626253	0	22.7564031531133	4.73686295380005	0	11.6295001697193	0	55.0588805264665	4.83758858373663	0	11.126902983394	47.6202822059818	0	22.029827915475	0	67.18	0	5.10652739484071	0	5.87998833643537	17.8820184589806	39.8875476463685	0	7.10979754127753	61.4598231754361	10.1396912476977	9.57445153753668	5.38084245620501	0	12.0051446033724	15.9862933815757	4.65995953010834	0.715657911312673	13.4215137366675	0	1.23321570294785	5.59737267781054	0.238095238095238	27	1	6	1	0	1	2	1	3	6	1	6	5	0	0	0	4	3.26	105.5408	5.27245874297144
CHEMBL1243107	COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2cnc2ccccc12	5.64961026077097	0.53586435500126	5.64961026077097	0.53586435500126	0.409082853587795	347.418	326.25	347.163376912	132	0	0.129361267074302	-0.496743704980789	0.496743704980789	0.129361267074302	1.03846153846154	1.88461538461538	2.69230769230769	16.6282572433669	10.0340606827102	2.28294660094765	-2.09136707374807	2.40919645286309	-2.16938699974795	6.28848390146589	0.126149653454825	1.86494395043506	995.71279084604	18.0956473593183	15.1911530833177	15.1911530833177	12.6858718480016	8.60374847388656	8.60374847388656	6.55193073094696	6.55193073094696	4.56991511762211	4.56991511762211	3.24487802756066	3.24487802756066	-2.92	1370683.84965779	16.5431713651248	6.76622448979592	2.8016260075132	152.409916485648	14.4743612683872	18.0680788005675	0	0	0	0	4.98397852094721	0	0	0	23.3548139321354	43.9242637308978	34.8181786670814	12.6264982588938	9.57445153753668	16.6146099348518	0	9.88388825179769	5.15571272675054	0	34.3567798770574	59.7883160342384	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	49.9523531316258	4.83758858373663	0	11.126902983394	53.8171257775949	0	22.029827915475	0	46.95	0	0	0	0	6.60688196451292	51.1626841408362	0	7.10979754127753	50.6240228792755	27.1723351154714	9.57445153753668	5.41310223511658	0	12.332790525939	5.58885004619132	6.06449656714538	0.800752209834551	14.1633315749139	1.92194137377173	1.34707270408163	5.70099609633926	0.238095238095238	26	0	5	1	0	1	2	1	3	5	0	5	5	0	0	0	4	3.5544	103.876	5.72353819582676
CHEMBL1243325	COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(N2CCNCC2)nc2ccccc12	5.96247559208869	0.589090113279778	5.96247559208869	0.589090113279778	0.353293287328075	457.578	426.33	457.247775232	176	0	0.137491953111977	-0.496743704895787	0.496743704895787	0.137491953111977	0.970588235294117	1.79411764705882	2.61764705882353	16.6283043477992	10.011112178941	2.33326870576049	-2.30139443841099	2.46081628059719	-2.43721027050288	6.3049109267441	0.118895676225803	1.4786721083637	1229.1627014208	22.9072021471899	19.7178706591204	19.7178706591204	16.8308311381445	12.3316786992985	12.3316786992985	9.17298670489953	9.17298670489953	7.13119710697916	7.13119710697916	5.38564148727042	5.38564148727042	-3.16	166790349.91379	21.3784396922832	9.23547729957323	3.78581166921076	199.897602718781	19.7911498723935	23.8859415784025	0	0	0	0	4.89990973085048	4.98397852094721	0	0	23.3548139321354	55.7600758232206	54.8003607191187	12.6264982588938	9.57445153753668	22.4324727126868	0	15.200676855804	5.15571272675054	12.841643245852	64.429884078029	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	75.1255476017469	4.83758858373663	0	23.968546229246	47.6202822059818	0	22.029827915475	0	62.22	0	0	0	0	6.60688196451292	96.2490853541467	12.841643245852	7.10979754127753	6.06636706846161	51.514810476477	19.7141427852344	5.577031875652	0	15.9638534670981	9.31554870543805	6.31747195161607	1.84832746962166	14.6081126209112	2.56120901623947	7.6037833273295	1.70466156609385	0.407407407407407	34	1	7	1	2	3	2	1	3	7	1	7	6	0	2	2	6	3.4982	136.0787	5.47237009912866
CHEMBL1243229	COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(O)nc2ccccc12	10.6907077981943	0.006836637305162	10.6907077981943	0.006836637305162	0.415455169058071	389.455	366.271	389.173941596	148	0	0.219679437757057	-0.496743704829919	0.496743704829919	0.219679437757057	1.06896551724138	1.89655172413793	2.72413793103448	16.6283133205241	10.0264172657038	2.31524251844365	-2.12948067762728	2.45285327169944	-2.23080230072405	6.29667891104803	0.118894738570469	1.58768869975234	1103.96352489514	19.7943179720676	16.3894435343742	16.3894435343742	14.2583514930731	9.9921163860783	9.9921163860783	7.43593854563276	7.43593854563276	5.71466711562336	5.71466711562336	4.28017896350154	4.28017896350154	-3.12	9749472.57907916	17.9433627773029	7.36861359687355	3.09414551154669	168.928203313108	14.6809789323774	18.0680788005675	0	5.87998833643537	0	0	4.89990973085048	4.98397852094721	0	0	23.3548139321354	55.7600758232206	23.0578836037714	18.1899497505908	14.6809789323774	16.6146099348518	0	9.88388825179769	5.15571272675054	12.841643245852	33.3509487235282	53.5914724626253	0	22.7564031531133	4.73686295380005	0	11.6295001697193	0	54.0530493729373	4.83758858373663	0	23.968546229246	47.6202822059818	0	22.029827915475	0	67.18	0	5.10652739484071	0	5.87998833643537	17.8820184589806	52.9770604581937	12.841643245852	7.10979754127753	42.4645694792313	15.0396009785482	9.57445153753668	5.41688469679271	0	12.5464646217379	16.161739124305	4.76916932500987	0.741167553185952	13.5388766672705	2.5145423495728	3.67066905266851	1.64048660945677	0.304347826086956	29	1	6	1	1	2	2	1	3	6	1	6	5	0	1	1	5	3.7942	112.6608	5.73754891026957
CHEMBL1243136	COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2cnc2ccccc12	5.80072137188209	0.59836435500126	5.80072137188209	0.59836435500126	0.390491954970552	373.456	350.272	373.179026976	142	0	0.129385328832712	-0.496743704980789	0.496743704980789	0.129385328832712	1.03571428571429	1.89285714285714	2.75	16.6282888324311	10.0340600015417	2.28413810050798	-2.12882430390117	2.40953642263857	-2.23079475320956	6.288502196407	0.118895508165263	1.54659114109941	1054.89683374385	18.9240744840645	16.0195802080639	16.0195802080639	13.8476678905501	9.84177681492032	9.84177681492032	7.29740237334977	7.29740237334977	5.6376125861895	5.6376125861895	4.19763387647409	4.19763387647409	-2.92	6784441.31375996	17.1969604695296	7.24396976969452	2.91964820916144	164.133969560912	9.57445153753668	18.0680788005675	0	0	0	0	9.88388825179769	0	0	0	23.3548139321354	55.7600758232206	34.8181786670814	12.6264982588938	9.57445153753668	16.6146099348518	0	9.88388825179769	5.15571272675054	12.841643245852	33.3509487235282	59.7883160342384	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	48.9465219780966	4.83758858373663	0	23.968546229246	53.8171257775949	0	22.029827915475	0	46.95	0	0	0	0	6.60688196451292	51.1626841408362	25.9311560576772	7.10979754127753	36.5286789139211	27.1723351154714	9.57445153753668	5.44914447570427	0	12.8741105443044	5.69353132611069	6.17370636204691	0.81350703077119	14.2806945055169	4.51173854428117	3.85223955242489	1.68466099217282	0.304347826086956	28	0	5	1	1	2	2	1	3	5	0	5	5	0	1	1	5	4.0886	110.996	5.6345120151091
CHEMBL407157	COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2c(N2CCNCC2)nc2ccccc12	6.0032919186193	0.589090113279778	6.0032919186193	0.589090113279778	0.340133347093162	471.605	438.341	471.263425296	182	0	0.137491953111977	-0.496743704895787	0.496743704895787	0.137491953111977	0.942857142857143	1.77142857142857	2.6	16.6283032404727	10.0111097074993	2.33327200871877	-2.30145417559129	2.4608751130596	-2.43721165156561	6.30491716130261	0.102671653892813	1.44515638808224	1245.57137742355	23.6143089283765	20.424977440307	20.424977440307	17.3308311381445	12.8316786992985	12.8316786992985	9.52654009549281	9.52654009549281	7.38119710697916	7.38119710697916	5.56241818256706	5.56241818256706	-3.16	242165032.578346	22.3132357903002	9.83527231738394	4.23349671342063	206.262544833178	19.7911498723935	23.8859415784025	0	0	0	0	4.89990973085048	4.98397852094721	0	0	29.7756355550614	55.7600758232206	54.8003607191187	12.6264982588938	9.57445153753668	22.4324727126868	0	15.200676855804	5.15571272675054	19.262464868778	64.429884078029	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	75.1255476017469	4.83758858373663	0	30.389367852172	47.6202822059818	0	22.029827915475	0	62.22	0	0	0	0	6.60688196451292	96.2490853541467	19.262464868778	7.10979754127753	6.06636706846161	51.514810476477	19.7141427852344	5.58886619517863	0	16.0477541131554	9.34426986590637	6.32677512646217	1.85064228443648	14.6306160568138	3.90008044421567	7.6037833273295	1.70721258650201	0.428571428571429	35	1	7	1	2	3	2	1	3	7	1	7	6	0	2	2	6	3.8883	140.6957	5.25026368443094
CHEMBL1243230	COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2c(O)nc2ccccc12	10.7173350171292	0.007994044712569	10.7173350171292	0.007994044712569	0.399881736910826	403.482	378.282	403.18959166	154	0	0.219679437757057	-0.496743704829919	0.496743704829919	0.219679437757057	1.03333333333333	1.86666666666667	2.7	16.6283122170457	10.0264128579885	2.31522474216742	-2.2504182928895	2.45290686195066	-2.31966583694808	6.29668473483525	0.102670960529855	1.54354516057192	1120.12440523689	20.5014247532541	17.0965503155608	17.0965503155608	14.7583514930731	10.4921163860783	10.4921163860783	7.78949193622604	7.78949193622604	5.96466711562336	5.96466711562336	4.45695565879818	4.45695565879818	-3.12	14189360.3631475	18.8800536927166	7.95351908515796	3.26897681162305	175.293145427505	14.6809789323774	18.0680788005675	0	5.87998833643537	0	0	4.89990973085048	4.98397852094721	0	0	29.7756355550614	55.7600758232206	23.0578836037714	18.1899497505908	14.6809789323774	16.6146099348518	0	9.88388825179769	5.15571272675054	19.262464868778	33.3509487235282	53.5914724626253	0	22.7564031531133	4.73686295380005	0	11.6295001697193	0	54.0530493729373	4.83758858373663	0	30.389367852172	47.6202822059818	0	22.029827915475	0	67.18	0	5.10652739484071	0	5.87998833643537	17.8820184589806	52.9770604581937	19.262464868778	7.10979754127753	42.4645694792313	15.0396009785482	9.57445153753668	5.42871901631933	0	12.6274066879135	16.2131812537082	4.77847249985598	0.743482368000767	13.5613801031731	3.83365138849575	3.67066905266851	1.64303762986493	0.333333333333333	30	1	6	1	1	2	2	1	3	6	1	6	5	0	1	1	5	4.1843	117.2778	5.24108810760203
CHEMBL1243165	COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2cnc2ccccc12	5.8415376984127	0.59836435500126	5.8415376984127	0.59836435500126	0.374197403775216	387.483	362.283	387.19467704	148	0	0.129385328773668	-0.496743704980789	0.496743704980789	0.129385328773668	1	1.86206896551724	2.72413793103448	16.6282877148602	10.0340538285157	2.28408425114652	-2.25041011279017	2.40959768979506	-2.31966493516444	6.28850782826919	0.102671514565511	1.50347401852983	1070.90887611348	19.631181265251	16.7266869892504	16.7266869892504	14.3476678905501	10.3417768149203	10.3417768149203	7.65095576394304	7.65095576394304	5.8876125861895	5.8876125861895	4.37441057177073	4.37441057177073	-2.92	9839104.21569192	18.1303833748302	7.83590402516016	3.35749807091397	170.498911675309	9.57445153753668	18.0680788005675	0	0	0	0	9.88388825179769	0	0	0	29.7756355550614	55.7600758232206	34.8181786670814	12.6264982588938	9.57445153753668	16.6146099348518	0	9.88388825179769	5.15571272675054	19.262464868778	33.3509487235282	59.7883160342384	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	48.9465219780966	4.83758858373663	0	30.389367852172	53.8171257775949	0	22.029827915475	0	46.95	0	0	0	0	6.60688196451292	51.1626841408362	32.3519776806032	7.10979754127753	36.5286789139211	27.1723351154714	9.57445153753668	5.4609787952309	0	12.95505261048	5.71834623657901	6.18300953689302	0.814664438178598	14.3031979414195	5.85863220954643	3.85223955242489	1.68721201258098	0.333333333333333	29	0	5	1	1	2	2	1	3	5	0	5	5	0	1	1	5	4.4787	115.613	5.19517932127884
CHEMBL1243355	COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2c(N2CCNCC2)nc2ccccc12	5.96247559208869	0.533534557724222	5.96247559208869	0.533534557724222	0.34108356044755	473.577	442.329	473.242689852	182	0	0.137491953111977	-0.496743704895787	0.496743704895787	0.137491953111977	1	1.82857142857143	2.65714285714286	16.6284484960924	10.0111117120486	2.33329540912531	-2.30145372157712	2.46076102628687	-2.43721433569912	6.30491529842064	0.021234054843746	1.44515638808224	1249.04046518059	23.6143089283765	20.1261189495843	20.1261189495843	17.3308311381445	12.4090289684882	12.4090289684882	9.07825235940878	9.07825235940878	7.03621866139219	7.03621866139219	5.20418150125719	5.20418150125719	-3.2	242165032.578346	22.2757797731569	9.81104797979798	4.22062238552481	205.011147948288	24.5280128261935	23.8859415784025	0	0	0	0	4.89990973085048	4.98397852094721	0	0	23.3548139321354	29.8289197655434	67.8898735309438	25.8402621879196	14.3113144913367	22.4324727126868	0	15.200676855804	5.15571272675054	0	77.6436480070548	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	88.3393115307727	9.57445153753668	0	11.126902983394	47.6202822059818	0	22.029827915475	0	71.45	0	0	0	0	6.60688196451292	109.462849283173	0	7.10979754127753	12.1327341369232	45.4484434080153	24.4510057390345	11.0306336565754	0	15.8582691475715	9.28867844028654	6.21513702830893	1.8228645066587	14.5406023132036	0	8.54680640252589	1.69700850486936	0.407407407407407	35	1	8	1	2	3	2	1	3	8	1	8	6	0	2	2	6	2.7346	137.6637	5.1890957193313
CHEMBL1243264	COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2c(O)nc2ccccc12	10.7055006976026	-0.00589484417632	10.7055006976026	0.00589484417632	0.406329341255454	405.454	382.27	405.168856216	154	0	0.219679437757057	-0.496743704829919	0.496743704829919	0.219679437757057	1.1	1.93333333333333	2.76666666666667	16.6284577424758	10.0264164810392	2.31525328334806	-2.25250127480449	2.45279794472055	-2.37670464277831	6.29668298751068	0.021234156381834	1.54354516057192	1122.87646776705	20.5014247532541	16.7976918248381	16.7976918248381	14.7583514930731	10.0694666552679	10.0694666552679	7.34120420014201	7.34120420014201	5.61968867003639	5.61968867003639	4.09871897748831	4.09871897748831	-3.16	14189360.3631475	18.8425116033383	7.92984109224512	3.25675020558694	174.041748542615	19.4178418861774	18.0680788005675	0	5.87998833643537	0	0	4.89990973085048	4.98397852094721	0	0	23.3548139321354	29.8289197655434	36.1473964155965	31.4037136796166	19.4178418861774	16.6146099348518	0	9.88388825179769	5.15571272675054	0	46.564712652554	53.5914724626253	0	22.7564031531133	4.73686295380005	0	11.6295001697193	0	67.2668133019631	9.57445153753668	0	11.126902983394	47.6202822059818	0	22.029827915475	0	76.41	0	5.10652739484071	0	5.87998833643537	17.8820184589806	66.1908243872195	0	7.10979754127753	42.4645694792313	15.0396009785482	14.3113144913367	10.8047256476198	0	12.4497560418562	16.1535680085617	4.66683440170273	0.715704590222989	13.4713663595629	0	4.60521140224132	1.63283354823228	0.304347826086956	30	1	7	1	1	2	2	1	3	7	1	7	5	0	1	1	5	3.0306	114.2458	4.86582289242323
CHEMBL1243166	COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2cnc2ccccc12	5.80072137188209	0.542808799445704	5.80072137188209	0.542808799445704	0.387136503303884	389.455	366.271	389.173941596	148	0	0.129388757212049	-0.496743704980789	0.496743704980789	0.129388757212049	1.06896551724138	1.93103448275862	2.79310344827586	16.6284321893883	10.0340589739426	2.28412676127712	-2.25249429273785	2.40945430272712	-2.37670439381754	6.28850613171612	0.021234093182921	1.50347401852983	1074.15116363931	19.631181265251	16.4278284985278	16.4278284985278	14.3476678905501	9.91912708410995	9.91912708410995	7.20266802785902	7.20266802785902	5.54263414060253	5.54263414060253	4.01617389046086	4.01617389046086	-2.96	9839104.21569192	18.092966218145	7.81193688589157	3.34477466567033	169.247514790419	14.3113144913367	18.0680788005675	0	0	0	0	9.88388825179769	0	0	0	23.3548139321354	29.8289197655434	47.9076914789066	25.8402621879196	14.3113144913367	16.6146099348518	0	9.88388825179769	5.15571272675054	0	46.564712652554	59.7883160342384	0	16.8764148166779	4.73686295380005	0	5.74951183328391	0	62.1602859071224	9.57445153753668	0	11.126902983394	53.8171257775949	0	22.029827915475	0	56.18	0	0	0	0	6.60688196451292	77.4659608816872	0	7.10979754127753	36.5286789139211	27.1723351154714	14.3113144913367	10.8494635111248	0	12.7774019644228	5.67056731095918	6.07137143873976	0.800775549289709	14.2131841978093	1.92978916991498	4.84377226012442	1.67700793094833	0.304347826086956	29	0	6	1	1	2	2	1	3	6	0	6	5	0	1	1	5	3.325	112.581	5.1073489661227
CHEMBL261738	COc1ccc2c(c1)/C(=N\OCc1ccccc1)c1c-2c(N2CCNCC2)nc2ccccc12	5.92826262912572	0.409367891057556	5.92826262912572	0.409367891057556	0.396686978849423	450.542	424.334	450.205576072	170	0	0.141854503288796	-0.496743704895773	0.496743704895773	0.141854503288796	0.911764705882353	1.70588235294118	2.52941176470588	16.6278541417336	10.0110974662558	2.33267481977063	-2.30137655397529	2.4611330349086	-2.43720698140537	6.30493524834868	0.130725514688632	1.55010837759938	1378.31785830526	22.9072021471899	19.1218745036359	19.1218745036359	16.8308311381445	11.6472323943642	11.6472323943642	8.55005111893208	8.55005111893208	6.5077529082577	6.5077529082577	4.8448891535258	4.8448891535258	-3.9	148426726.146754	20.6889400248375	8.799618184673	3.56349035866425	198.375983836188	19.7911498723935	23.8859415784025	0	0	0	0	0	4.98397852094721	0	0	53.6866492744434	35.3923712572404	48.2556043132061	12.6264982588938	9.57445153753668	22.4324727126868	0	10.3007671249535	5.15571272675054	6.60688196451292	38.1887328957783	89.4867592966303	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	43.9844866886458	11.4444705482496	0	16.690354475091	77.9521175482899	0	22.029827915475	0	58.98	0	0	0	0	6.60688196451292	82.178267628106	0	7.10979754127753	42.4645694792313	40.5485336771649	19.7141427852344	5.56434868856225	0	13.4521606443567	9.23894835989769	7.20325420445956	1.80386939986688	24.5820948087468	0	4.13185726555735	1.69013329521942	0.214285714285714	34	1	6	1	1	2	3	1	4	6	1	6	5	0	1	1	6	4.6026	135.6837	5.1073489661227
CHEMBL3600930	COc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(O)cc34)C1S2	13.0013739816914	-0.063252078609222	13.0013739816914	0.046114208028891	0.701041037646707	352.415	336.287	352.088163372	126	0	0.2558763478819	-0.507941387931096	0.507941387931096	0.2558763478819	1.28	2.16	3	32.166680058402	10.0152416276584	2.38879339954203	-2.3879151502732	2.48885707285989	-2.40766415856514	7.99293981002333	0.071396094353586	1.6480021405275	1026.9262664844	17.1290275541379	13.574837509092	14.3913340900197	12.1521983431904	8.14625950643239	9.02591231768728	6.32796296553664	7.45001240263301	4.97206009937847	6.29543305913701	3.75353133660954	5.0612953519578	-2.6	1062939.7848104	14.7186409550046	5.19605124973745	2.06846441485865	148.14461532055	19.7272786004384	16.8728964795366	0	0	5.90717972935151	0	4.79453718407182	0	0	0	11.7618849493911	48.3824755253927	22.3431648135114	18.367177027823	14.6379275327126	28.5719896108237	0	9.88388825179769	0	16.6901779114125	13.6545539471901	53.2190333890121	0	11.4990236665678	4.73686295380005	0	11.4990236665678	11.7618849493911	34.55214932318	6.42082162292601	0	26.989240975283	41.2936858862874	0	10.9029249320811	0	65.56	0	9.90106457891253	0	17.0305643756042	17.8577197308935	27.9131580253733	5.563451491697	31.0044166275919	29.1653780046969	4.98397852094721	4.73686295380005	5.26213198205078	1.68177225056689	19.3613927469136	10.7901347847723	3.96491863270408	1.01044719093868	11.0386319429695	0.778659218316956	0.669404053287982	1.60917386414594	0.210526315789474	25	2	5	0	2	2	2	1	3	4	2	6	1	0	0	0	5	3.6849	96.296	6.36653154442041
CHEMBL411878	COc1ccc2c(c1)C(=O)c1c-2c(N2CCNC(C)C2)nc2ccccc12	13.3552419532628	0.057345285336357	13.3552419532628	0.057345285336357	0.595385482470538	359.429	338.261	359.163376912	136	0	0.194735336846576	-0.4967426479644	0.4967426479644	0.194735336846576	1.14814814814815	2	2.81481481481481	16.4653411923112	10.0106076487837	2.34202792384557	-2.33782048139805	2.45600393533098	-2.49303959616877	6.28363243250174	0.103968103389477	1.80606894858256	1076.58610671832	18.543241116511	15.4510462690043	15.4510462690043	13.169035095596	9.31298373195512	9.31298373195512	7.24438490527964	7.24438490527964	5.50941192001475	5.50941192001475	4.23435489642491	4.23435489642491	-2.92	2876431.1566083	16.2679895455394	6.06292998968041	2.42148581349832	157.517505515323	14.9535612886569	11.5673746111189	5.78324494636494	0	0	0	4.79453718407182	4.98397852094721	0	0	18.1991012053848	36.7526569652341	47.7526887364415	12.6264982588938	9.53140013787187	22.504032656281	0	10.3007671249535	0	12.9655780288386	31.6439764898657	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	43.5531310554754	0	0	22.8451773671564	42.4645694792313	0	22.029827915475	0	54.46	0	4.79453718407182	0	5.78324494636494	17.3548041541289	53.0454114027448	0	7.10979754127753	42.4645694792313	17.1404355345474	9.72084147474726	5.3482071383803	0	20.6553975340136	4.39296790050578	4.25298464138742	1.66737530969178	14.0547768755115	0	4.83781455405599	1.62380937978701	0.272727272727273	27	1	5	1	1	2	2	1	3	5	1	5	2	0	1	1	5	3.2529	106.8412	4.78914663468511
CHEMBL408668	COc1ccc2c(c1)C(=O)c1c-2c(N2CCNCC2)nc2ccccc12	13.2909093915344	0.059152258125472	13.2909093915344	0.059152258125472	0.605394837125946	345.402	326.25	345.147726848	130	0	0.194735336840894	-0.4967426479644	0.4967426479644	0.194735336840894	1.03846153846154	1.84615384615385	2.65384615384615	16.4653398217581	10.0137086192817	2.33704953942339	-2.30043038551401	2.4548030263641	-2.43718222421871	6.28359639463534	0.103968159188021	1.82555189332202	1038.85079128574	17.6729976285079	14.5808027810012	14.5808027810012	12.7751882454787	8.8922634283001	8.8922634283001	6.68024580167203	6.68024580167203	5.25763889499599	5.25763889499599	3.98629815879122	3.98629815879122	-2.92	2064642.81887628	15.3439304953429	5.81405870133466	2.13606593513526	151.152563400926	14.9535612886569	11.5673746111189	5.78324494636494	0	0	0	4.79453718407182	4.98397852094721	0	0	18.1991012053848	29.8289197655434	48.2556043132061	12.6264982588938	9.53140013787187	22.504032656281	0	10.3007671249535	0	0	38.1887328957783	53.5914724626253	0	16.8764148166779	14.9535612886569	5.81786277783503	5.74951183328391	0	44.05604663224	0	0	15.9214401674658	42.4645694792313	0	22.029827915475	0	54.46	0	4.79453718407182	0	5.78324494636494	11.3129633249809	59.5901678086574	0	7.10979754127753	42.4645694792313	10.2166983348568	9.72084147474726	5.33414377749876	0	20.5381020093222	4.29755265107267	4.26390348114555	1.67337466931217	13.6511362801293	0	3.61935516220058	1.62243196931869	0.238095238095238	26	1	5	1	1	2	2	1	3	5	1	5	2	0	1	1	5	2.8644	102.2462	4.69079582032959
CHEMBL2429924	COc1ccc2c(c1)CC(=O)N(c1ccc3nc(NC(=O)C4CC4)sc3c1)C2=O	12.9909490194149	-0.356455543764797	12.9909490194149	0.002128876114265	0.670025422979404	407.451	390.315	407.093977024	146	0	0.264860127708133	-0.496756932593209	0.496756932593209	0.264860127708133	1.20689655172414	2.03448275862069	2.79310344827586	32.1335492452065	9.97267024690642	2.32857828160675	-2.26683487282382	2.34596666857565	-2.41991481022972	7.2193602304875	-0.117849910610607	1.46431580325918	1181.88297151454	20.1205913857006	15.5984408712063	16.414937452134	14.0292084409022	9.2893733907396	10.1058699716673	7.16872565335963	8.19937453528599	5.1454794757232	6.07908036291696	3.44771946028123	4.34956483874957	-3.26	8501881.20502325	17.8125462413773	6.6645189010565	3.14888280745959	169.845855100218	10.0536515578064	5.74951183328391	5.13155847983933	11.814359458703	5.90717972935151	0	14.3836115522155	9.88388825179769	0	0	11.3367858779347	54.8032971483187	11.4813575378584	29.4346260729725	19.1204745060155	50.0938904545975	0	4.98397852094721	5.91790604616139	19.262464868778	17.3264958761343	47.5251053941637	0	5.74951183328391	14.9535612886569	10.8189447545229	5.74951183328391	11.3367858779347	29.8153152502792	16.0098959910697	5.91790604616139	28.7630834133178	36.3982024107697	0	10.2166206340854	0	88.6	0	14.3836115522155	0	30.0602668571419	33.2120602888171	17.5415631623211	16.2366956087852	43.5079999520472	0	10.3007671249535	4.73686295380005	5.98772689479139	1.33309706353718	43.3169360266646	3.37316474072187	2.37158205868843	0.063999189362056	10.3643768156044	1.97471550159486	0	1.5477350423686	0.238095238095238	29	1	7	1	1	2	2	1	3	6	1	8	4	1	0	1	5	3.3829	109.4882	4.97881070093006
CHEMBL4171552	COc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN(C)C)cc2)C[C@]2(C)[C@@H](OC)CC[C@@H]12	13.4588969203129	-0.32447501994625	13.4588969203129	0.022406452157725	0.523494378043675	520.67	480.35	520.29372238	204	0	0.337918613480434	-0.496757608576356	0.496757608576356	0.337918613480434	1.05263157894737	1.81578947368421	2.5	16.5448409995214	9.53979298009436	2.58792968761474	-2.53008032223166	2.61826503497788	-2.51148105238103	5.93604741064668	-0.116309816715131	1.40082489102472	1179.29234580694	27.0263687796364	23.1592989652141	23.1592989652141	18.2277323986556	13.6841324538415	13.6841324538415	11.7182575705671	11.7182575705671	9.20549380017977	9.20549380017977	7.57110486131826	7.57110486131826	-2.9	366110886.243034	26.6969937402293	10.696345063144	4.93896571048756	225.378279780928	24.4272871962569	11.8534782210322	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	12.9901042681522	105.560369566471	24.1300803315193	25.3219718266354	23.7996632295438	17.5638712919869	0	4.89990973085048	17.2508025617196	57.1536841359787	40.1764840578283	59.1549239543223	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	63.8440229774725	20.6890847145979	17.2508025617196	60.0098213967189	42.4645694792313	0	0	0	77.1	0	9.58907436814364	0	35.4173143083581	29.6314062646159	37.853619947914	11.126902983394	31.375265815124	32.171418305944	24.3732599406202	14.2105888614001	17.8571364312815	0	27.3549838518818	2.86289639587949	3.71511326240578	1.60068429160978	13.3276616170775	5.02672438763755	2.63317462941775	7.20495846614217	0.548387096774194	38	1	7	3	0	3	2	0	2	6	1	7	7	2	0	2	5	4.90190000000001	146.6202	5.18775530319963
CHEMBL4160944	COc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN3CCCC3)cc2)C[C@]2(C)[C@@H](OC)CC[C@@H]12	13.5435502720117	-0.31172019900961	13.5435502720117	0.01952663356362	0.466567495936621	546.708	504.372	546.309372444	214	0	0.337918613480434	-0.496757608576356	0.496757608576356	0.337918613480434	1.025	1.8	2.525	16.5448471131399	9.53979297317007	2.58807794819001	-2.53008041836221	2.6183932244267	-2.51148151724885	5.93664124184196	-0.11663283328305	1.21073104942197	1239.90194177196	27.8547959043826	23.9877260899603	23.9877260899603	19.3895284412041	14.9221607948752	14.9221607948752	12.4637292129699	12.4637292129699	10.3115561299634	10.3115561299634	8.42771970036213	8.42771970036213	-2.9	1786137300.40545	27.2787283980569	11.1702454534723	5.02766453847679	237.102332856192	19.5273774654065	11.8534782210322	0	5.90717972935151	0	5.96930528795185	9.6944469149223	4.79453718407182	0	0	12.9901042681522	117.396181658794	24.1300803315193	25.3219718266354	23.7996632295438	17.5638712919869	0	4.89990973085048	17.2508025617196	69.9953273818307	39.1706529042991	59.1549239543223	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	62.8381918239432	20.6890847145979	17.2508025617196	72.8514646425709	42.4645694792313	0	0	0	77.1	0	9.58907436814364	0	35.4173143083581	29.6314062646159	63.7847760055911	11.126902983394	31.375265815124	13.1761646097391	29.2731696714706	14.2105888614001	17.9250925044821	0	28.1463038702473	2.95845195143504	3.78058264228736	1.70474086001373	13.4787529113021	7.35929277320105	4.70532595616912	3.5247898641955	0.575757575757576	40	1	7	3	1	4	2	0	2	6	1	7	7	2	1	3	6	5.43610000000001	153.7402	4.97510403989252
CHEMBL4161357	COc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN3CCN(C)CC3)cc2)C[C@]2(C)[C@@H](OC)CC[C@@H]12	13.5986462749099	-0.316007400412196	13.5986462749099	0.025051476772963	0.484124997661176	575.75	530.39	575.33592154	226	0	0.337918613480434	-0.496757608576356	0.496757608576356	0.337918613480434	1	1.76190476190476	2.47619047619048	16.5448560611537	9.53979295973917	2.5881593365278	-2.53008058901769	2.61841757729123	-2.51148637679062	5.93664242235432	-0.117237650674885	1.17519019842408	1290.58262286278	29.4321461735722	25.4349396854602	25.4349396854602	20.2833752913214	15.5018299224088	15.5018299224088	13.0598983570669	13.0598983570669	10.7087697254634	10.7087697254634	8.49296677469911	8.49296677469911	-2.94	3721752161.38333	29.1461248711935	11.9785010480019	5.56455915174628	249.227108640792	24.4272871962569	11.8534782210322	0	5.90717972935151	0	5.96930528795185	9.6944469149223	4.79453718407182	0	0	12.9901042681522	98.5126975837937	50.3091059551696	25.3219718266354	23.7996632295438	17.5638712919869	0	9.79981946170096	17.2508025617196	57.1536841359787	59.3078376988015	59.1549239543223	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	87.8752863492961	20.6890847145979	17.2508025617196	60.0098213967189	42.4645694792313	0	0	0	80.34	0	9.58907436814364	0	35.4173143083581	29.6314062646159	64.0326455715643	11.126902983394	31.375265815124	13.1761646097391	41.2207513849983	14.2105888614001	17.9575574201791	0	30.6516005532637	2.9764685330677	3.75602690866312	1.66779246428099	13.4787529113021	5.02995700387386	6.43908845744597	5.62608908125675	0.588235294117647	42	1	8	3	1	4	2	0	2	7	1	8	7	2	1	3	6	4.5877	162.0032	4.74208154968594
CHEMBL4087065	COc1ccc2c(c1)COCc1cc(OC)c(OC)c(OC)c1-2	5.81194090136055	0.475241165910809	5.81194090136055	0.475241165910809	0.864704000817947	316.353	296.193	316.13107374	122	0	0.203441533159046	-0.496755670467434	0.496755670467434	0.203441533159046	0.782608695652174	1.52173913043478	2.17391304347826	16.5312267850867	9.94335849255027	2.25147539694789	-2.18916287793953	2.48625667033486	-2.00491116853332	5.81904387200085	0.109125404990553	2.30232996558171	723.837263762179	16.396976746569	13.7648560914509	13.7648560914509	11.2274066103126	7.29933093406156	7.29933093406156	5.19532426656656	5.19532426656656	4.00856074994576	4.00856074994576	2.94732029925987	2.94732029925987	-2.4	228222.172971923	15.4939619390712	6.38038315329896	2.57044827177429	135.240045005946	23.6843147690002	5.74951183328391	11.4990236665678	5.74951183328391	0	0	0	0	0	0	6.06636706846161	34.8894556804758	5.563451491697	41.652954094136	23.6843147690002	0	0	0	0	13.2137639290258	28.4391901651101	35.3923712572404	0	34.1249503165296	18.9474518152002	0	22.9980473331356	0	28.4391901651101	17.9506268828259	0	11.126902983394	24.2654682738464	0	11.126902983394	0	46.15	0	0	0	0	30.4622994288775	28.0033178000719	0	28.4391901651101	24.2654682738464	0	23.6843147690002	27.7209126355113	0	0	0	4.07726190476191	2.66212044385656	7.88571263227513	0	0.98416832010582	6.50315739682262	0.333333333333333	23	0	5	0	1	1	2	0	2	5	0	5	4	0	0	0	3	3.4182	86.579	6.31875876262441
CHEMBL3578237	COc1ccc2c(c1)Cc1c(Nc3ccc(OC)c(OC)c3)n[nH]c1-2	5.35779428263864	0.673799627033754	5.35779428263864	0.673799627033754	0.580381707255149	337.379	318.227	337.142641468	128	0	0.162284204147921	-0.496756991199894	0.496756991199894	0.162284204147921	0.96	1.8	2.56	16.5080342995496	10.1021724410432	2.24691849701357	-2.1031841333263	2.40867120394002	-1.96574147958178	5.80000650701569	0.354945736539596	1.63938078467829	933.658907378488	17.3885405781318	14.3431668632158	14.3431668632158	12.228207948112	7.96750542719906	7.96750542719906	5.82038372931386	5.82038372931386	4.46238753777874	4.46238753777874	3.19180628062094	3.19180628062094	-3.15	972218.737692532	15.3819279864296	6.04995434201878	2.55480262153977	145.287288678176	19.5273774654065	5.74951183328391	17.3168864444028	0	0	0	5.09868180830104	0	5.09868180830104	0	0	35.895286834005	29.3014779494652	27.0233206186811	14.2105888614001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	26.6461812278389	47.5251053941637	0	28.5059149863972	19.5273774654065	11.5052490525186	17.2485354998517	0	31.5267562404347	6.42082162292601	0	11.126902983394	36.3982024107697	0	11.2573794865455	0	68.4	0	0	0	0	11.4990236665678	34.932961995274	11.126902983394	21.3293926238326	24.2654682738464	27.6468863575316	14.2105888614001	15.9568024941454	0	0	10.9398396951373	5.50109009987527	3.05199943319796	11.8097059524504	0.813481749181154	0	4.92708057601251	0.210526315789474	25	2	6	1	0	1	2	1	3	5	2	6	5	0	0	0	4	3.7503	96.2104	7.04143611677803
CHEMBL3578233	COc1ccc2c(c1)Cc1c(Nc3cccc(O)c3)n[nH]c1-2	9.55269028155884	0.227040367774495	9.55269028155884	0.227040367774495	0.54095125486893	293.326	278.206	293.11642672	110	0	0.155876351921336	-0.507886140448798	0.507886140448798	0.155876351921336	1.22727272727273	2.13636363636364	2.95454545454545	16.4653170023631	10.1022005743009	2.24482571362838	-2.05325014960654	2.40322880404992	-1.94248062188752	5.79820975313668	0.414240088019995	1.68453947896017	854.860430386454	15.1040835277556	12.0512341469777	12.0512341469777	10.7415147406675	7.04970068689079	7.04970068689079	5.30094954477143	5.30094954477143	3.92500139441023	3.92500139441023	2.86149480581843	2.86149480581843	-2.95	220549.744703737	12.7653346599411	4.80377928733112	1.98406182628425	127.124547742566	15.1601789526471	11.4990236665678	5.81786277783503	0	0	0	5.09868180830104	0	5.09868180830104	0	6.06636706846161	35.895286834005	29.3014779494652	12.803725536126	9.84339034864076	11.5052490525186	0	10.1973636166021	0	6.42082162292601	12.4265861452839	53.5914724626253	0	22.7564031531133	10.0536515578064	11.5052490525186	11.4990236665678	0	22.4136885527203	6.42082162292601	0	11.126902983394	42.4645694792313	0	11.2573794865455	0	70.17	0	5.10652739484071	0	5.74951183328391	0	40.496413486971	5.563451491697	25.3088987466624	12.1327341369232	27.6468863575316	4.73686295380005	5.2846833242148	0	0	20.2618021485279	5.36477455488368	1.87529958374024	13.068717823983	0.805075113378685	0	1.6729807846051	0.117647058823529	22	3	5	1	0	1	2	1	3	4	3	5	3	0	0	0	4	3.4387	84.7712	8.06550154875643
CHEMBL3578241	COc1ccc2c(c1)Cc1c(Nc3cccc(OCC(C)C)c3)n[nH]c1-2	5.81399798634234	0.49696337850954	5.81399798634234	0.49696337850954	0.526416651164372	349.434	326.25	349.179026976	134	0	0.155876352613107	-0.496756991199894	0.496756991199894	0.155876352613107	1.15384615384615	2.03846153846154	2.84615384615385	16.4778832362682	10.1021927054944	2.24565734864619	-2.10531029010911	2.40400195373416	-2.04248510677264	5.79842874352598	0.270959975925515	1.55037695917479	930.75566718719	18.0956473593183	15.2967258923178	15.2967258923178	12.6353615907848	8.88184199781066	8.88184199781066	6.98330399950122	6.98330399950122	4.49621635289964	4.49621635289964	3.20435708080193	3.20435708080193	-2.95	1413445.62521519	16.5147750339853	6.74844125838987	3.12348472474833	152.903627677463	14.7905145116064	11.4990236665678	5.81786277783503	0	0	0	5.09868180830104	0	5.09868180830104	0	19.9138414678429	41.8131928801664	29.3014779494652	19.4106075006389	9.4737259076001	11.5052490525186	0	10.1973636166021	5.91790604616139	20.2682960223073	19.0334681097968	53.5914724626253	0	22.7564031531133	14.7905145116064	11.5052490525186	11.4990236665678	0	23.9140431223925	6.42082162292601	5.91790604616139	24.9743773827752	42.4645694792313	0	11.2573794865455	0	59.17	0	0	0	0	12.5247880106743	35.1190223368609	16.690354475091	7.10979754127753	30.331835342308	41.4943607569129	9.4737259076001	11.1522644962969	0	0	11.0626975168958	5.67467408877131	3.10016142355782	14.1579714369479	0.837539817235434	4.98807021957705	1.69328766738451	0.285714285714286	26	2	5	1	0	1	2	1	3	4	2	5	6	0	0	0	4	4.7679	103.4394	7.29670862188134
CHEMBL200726	COc1ccc2c(c1)Cc1c-2n[nH]c1Nc1ccccc1	5.29689803275662	0.868584892290249	5.29689803275662	0.868584892290249	0.599589024532509	277.327	262.207	277.1215121	104	0	0.129602760029927	-0.496756991104708	0.496756991104708	0.129602760029927	1.14285714285714	2	2.80952380952381	16.4652979856734	10.1022216750004	2.24676511979052	-2.05323387543745	2.40136468128961	-1.94039793855059	5.79688058730463	0.414241474176388	1.69637045626731	793.049836340988	14.2338400397525	11.6813708206674	11.6813708206674	10.3476678905501	6.91541028661785	6.91541028661785	5.11664660051995	5.11664660051995	3.84501711675172	3.84501711675172	2.79405869463094	2.79405869463094	-2.75	158657.596456528	12.0260553633218	4.6644	1.95925795915876	122.330313990369	10.0536515578064	11.5673746111189	0	0	0	0	5.09868180830104	0	5.09868180830104	0	18.1991012053848	35.895286834005	23.2351108810036	12.803725536126	4.73686295380005	11.5052490525186	0	10.1973636166021	0	6.42082162292601	12.4265861452839	59.6578395310869	0	17.0068913198294	10.0536515578064	11.5052490525186	5.74951183328391	0	17.3071611578796	6.42082162292601	0	11.126902983394	48.5309365476929	0	11.2573794865455	0	49.94	0	0	0	0	0	29.369510503577	16.690354475091	7.10979754127753	36.3982024107697	27.6468863575316	4.73686295380005	5.29689803275662	0	0	10.961638951877	5.74148179642227	1.85353522903397	16.2518328159368	0.868584892290249	0	1.69269494834971	0.117647058823529	21	2	4	1	0	1	2	1	3	3	2	4	3	0	0	0	4	3.7331	83.1064	7.44855000202713
CHEMBL4457997	COc1ccc2c(c1)N(C(=O)C=C(C)C)C1C2[C@H](O)[C@@]2(O)C(=O)N3CCC[C@H]3C(=O)N2[C@H]1CC(C)(C)O	13.8939065082211	-2.52601757369615	13.8939065082211	0.029105568153187	0.509807145667269	513.591000000001	478.311	513.24750046	200	0	0.279063835911785	-0.496687242773954	0.496687242773954	0.279063835911785	1.27027027027027	1.97297297297297	2.59459459459459	16.4656592491204	9.71213075497353	2.7056009532245	-2.59243920385907	2.54697516074014	-2.82111219799343	6.05724234701348	-0.244649209234613	1.75657360020375	1186.93010175311	27.0242150685233	21.840854282308	21.840854282308	17.306603428674	12.7404752968546	12.7404752968546	11.4907496362308	11.4907496362308	8.077240315292	8.077240315292	6.71819435691358	6.71819435691358	-2.95	149829151.904459	25.689208386503	8.53998975549659	3.68011947203277	215.642573672361	29.8562646000231	17.8953190501802	0	11.6321653233218	11.814359458703	0	19.2835212830659	0	0	0	11.6394715985309	58.5872322276991	24.6050496273695	30.4819162852407	34.4400566905376	23.4089254627381	0	9.79981946170096	0	88.4308449938481	18.5544636780406	35.411677333985	0	5.74951183328391	9.63677268465053	5.68738627468356	5.74951183328391	0	92.0510200616138	14.3836115522155	0	58.4387712053989	29.848225842288	0	0	0	130.85	53.2877907850105	29.7031937367376	0	12.3280013522775	36.3867492514291	10.4730142609197	22.9856371098124	45.8940500041473	0	0	4.73686295380005	5.40450727437312	0	45.2808205350679	34.6991888036206	-2.04524762772801	-1.95493013183873	2.56884261677709	0.80434186857928	7.07041696349619	1.50539303098584	0.592592592592593	37	3	10	0	4	4	1	0	1	7	3	10	4	0	3	3	5	0.8861	133.6804	4.51427857351842
CHEMBL3950197	COc1ccc2c(c1)N(S(=O)(=O)c1ccc(-c3cnc(C4CC4)o3)cc1)CCCO2	13.4456358535277	-3.76938604917275	13.4456358535277	0.21189961787184	0.608020100580974	426.494	404.318	426.124942804	156	0	0.26394585237338	-0.496682391466486	0.496682391466486	0.26394585237338	1.13333333333333	1.93333333333333	2.66666666666667	32.2334276858982	10.1729055598847	2.30303096224345	-2.2362503829815	2.40786739591084	-2.31177079995055	7.92441423673531	0.321802048344762	1.47077501049358	1166.49350438029	20.7169677028779	16.5756032624225	17.3920998433502	14.5580113215952	9.95833984852654	11.3984031773272	7.47424430528399	9.33655458131356	5.37489732332402	7.20232832149808	3.5600101605965	5.06559658525129	-3	14891248.3099323	18.9927159209157	7.35626980534178	3.40828402366864	174.850201291998	13.8908768446534	11.4990236665678	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	0	49.2398456566217	30.5133026351586	30.4963928276049	22.3086738289824	15.7106774280911	0	4.98397852094721	0	30.0758543904572	24.5666519029993	54.5521369728703	0	22.8227225771392	13.7789418988963	5.68738627468356	11.4990236665678	0	33.6632114169792	10.0232911534076	0	31.0710948369653	57.9740474634155	0	11.3236989105714	0	81.87	10.0232911534076	8.41779698432894	0	4.89548347551778	48.4370233996387	24.2958186595749	4.30521599129623	55.7712105921219	0	4.98397852094721	13.8908768446534	45.1233092510795	0	4.54396537542331	0	1.28690316095574	2.94998350221154	11.921555148685	4.5218518483256	0.787909037398368	-2.21881065741245	0.318181818181818	30	0	7	1	1	2	2	1	3	6	0	8	5	1	0	1	5	4.2054	111.5518	7.85387196432176
CHEMBL3126926	COc1ccc2c(c1)NC(=O)CN2c1nc(C)nc2ccccc12	12.193166414714	-0.086944916855631	12.193166414714	0.086944916855631	0.785893393431818	320.352	304.224	320.127325752	120	0	0.24394997850705	-0.496684986885082	0.496684986885082	0.24394997850705	1.16666666666667	2	2.83333333333333	16.4653678994088	10.1243272676089	2.25821304555734	-2.30670721451168	2.38293981052355	-2.3530469450864	6.05277135983488	-0.114574823489037	1.93519184971771	954.901667415247	16.6814337969452	13.4066960329415	13.4066960329415	11.6521983431904	7.64330266493992	7.64330266493992	5.62897715110969	5.62897715110969	4.02090754917547	4.02090754917547	2.96388451284136	2.96388451284136	-3.15	423296.568102636	14.4427639993144	5.48788371274235	2.32276824949313	138.648158306608	14.9535612886569	23.9365355150314	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	12.1327341369232	31.1892054735371	11.4525912829264	24.0012708082609	9.53140013787187	34.0027399886347	0	9.96795704189442	0	6.92373719969062	23.8712522820469	48.2889739772312	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	29.529690718436	4.79453718407182	6.92373719969062	5.82440449799993	42.4645694792313	0	10.9029249320811	0	67.35	0	4.79453718407182	0	12.4519361352641	17.2613026059674	22.4081739845996	0	7.10979754127753	54.2882164097724	15.2847456459007	4.73686295380005	5.25036968279302	0	23.1940838337682	3.80927298542874	2.46355814856807	2.01373682497691	13.4355468473993	0	2.06415396405476	1.60261104634436	0.166666666666667	24	1	6	0	1	1	2	1	3	5	1	6	2	0	0	0	4	3.03702	92.9047	9.19654288435159
CHEMBL3917474	COc1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1	13.4100416389901	-3.74924019221886	13.4100416389901	0.219305319349963	0.608020100580975	426.494	404.318	426.124942804	156	0	0.263943742557194	-0.496622015053487	0.496622015053487	0.263943742557194	1.13333333333333	1.93333333333333	2.66666666666667	32.2334276852289	10.1729069099282	2.30183105597146	-2.23453045769969	2.40754718807939	-2.31133855386499	7.92440932632021	0.319688866545966	1.45597420799782	1166.49350438029	20.7169677028779	16.5756032624225	17.3920998433502	14.5580113215952	9.95833984852654	11.3984031773272	7.474244305284	9.33655458131356	5.37576738349212	7.20319838166618	3.56197102047662	5.07571087940696	-3	14872376.4332731	18.9927159209157	7.35626980534178	3.40828402366864	174.850201291998	13.8908768446534	11.4990236665678	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	0	49.2398456566217	30.5133026351586	30.4963928276049	22.3086738289824	15.7106774280911	0	4.98397852094721	0	30.0758543904572	24.5666519029993	54.5521369728703	0	22.8227225771392	13.7789418988963	5.68738627468356	11.4990236665678	0	33.6632114169792	10.0232911534076	0	31.0710948369653	57.9740474634155	0	11.3236989105714	0	81.87	10.0232911534076	8.41779698432894	0	4.89548347551778	48.4370233996387	24.2958186595749	4.30521599129623	55.7712105921219	0	4.98397852094721	13.8908768446534	45.0376901056108	0	4.550778611776	0	1.31886346262564	2.9707365106564	11.9087028233716	4.52511319180954	0.787909037398368	-2.18312707658166	0.318181818181818	30	0	7	1	1	2	2	1	3	6	0	8	5	1	0	1	5	4.2054	111.5518	6.5670307091256
CHEMBL1689501	COc1ccc2c(c1)[n+]([O-])nc(NCOC(C)c1ccccc1)[n+]2[O-]	12.3690761563272	-0.168616107651101	12.3690761563272	0.034684823003276	0.41558093324328	342.355	324.211	342.132805056	130	0	0.462344995412126	-0.739362401006993	0.739362401006993	0.462344995412126	1.12	1.88	2.6	16.5115387307748	10.1316130405293	2.2054591082806	-2.13533087910812	2.16817588749038	-2.44036449149072	5.69543018514484	-0.671794337154234	1.74450144781414	873.400887639194	17.8111903089421	13.8778931522485	13.8778931522485	12.0965554505246	7.71462166196941	7.71462166196941	5.38625898545889	5.38625898545889	3.81798478445805	3.81798478445805	2.40843361330536	2.40843361330536	-3.13	547908.319797681	16.7181740835755	7.18270103154971	3.53190301222367	143.950767945287	19.8882319571547	5.74951183328391	12.2475174651157	5.09868180830104	0	11.4650399986028	0	10.0471962459126	0	0	30.331835342308	24.6199228283108	4.84511092926006	19.2801309974875	19.0492444787664	16.981740716219	0	5.09868180830104	0	13.0277035874389	19.1574028927834	64.5088940889445	0	5.74951183328391	19.6291701289727	5.94833928098649	5.74951183328391	0	18.9392960970781	4.73686295380005	10.4145060495546	18.5911550791359	48.5309365476929	0	11.0334014352325	0	97.26	0	10.4145060495546	0	29.8165238514668	15.3250304044502	5.563451491697	19.2425316782008	6.06636706846161	37.2555725419987	10.4154704123074	9.4737259076001	11.2497957122469	0	0.384137849584278	30.8754458778588	1.31910592166135	0.340330487982385	14.2505391842033	-0.168616107651101	1.93363127491329	1.48229646586748	0.235294117647059	25	1	8	0	0	0	2	1	3	6	1	8	6	0	0	0	3	1.6574	90.6467	5.3829996588791
CHEMBL269538	COc1ccc2c(c1)[nH]c1c(C)nccc12	5.21289989606954	0.865433673469388	5.21289989606954	0.865433673469388	0.672864251026778	212.252	200.156	212.094963004	80	0	0.120476140761742	-0.496686974965755	0.496686974965755	0.120476140761742	1.1875	2.0625	2.875	16.4652954279559	10.1476767553856	2.06355038837663	-1.97560571631715	2.28308962506504	-1.80414948250109	6.07535823812266	0.415133626633694	2.45257626670266	670.054989302041	11.1209558646301	9.24221323191195	9.24221323191195	7.79202499788427	5.20422046283367	5.20422046283367	3.85543688337449	3.85543688337449	2.91710373629365	2.91710373629365	2.07190493104428	2.07190493104428	-2.03	8750.79222045056	9.21438864511535	3.23438868360169	1.1779209361936	93.0669700432283	9.72084147474726	5.74951183328391	0	0	0	0	4.98397852094721	0	0	0	0	25.1228384050755	23.0356590690043	23.8371269713585	4.73686295380005	21.8058498641621	0	9.96795704189442	0	6.92373719969062	7.10979754127753	36.156239840308	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.077754583172	0	6.92373719969062	5.69392799484846	30.4623118454595	0	21.8058498641621	0	37.91	0	0	0	0	0	22.4768412633649	10.7724484289296	7.10979754127753	31.3196819766885	16.034324110356	4.73686295380005	5.21289989606954	0	7.66113370811287	2.42264172335601	3.21191657218443	0.865433673469388	8.09745181405896	1.84243929516251	2.00887448034769	1.6772088372386	0.153846153846154	16	1	3	0	0	0	1	2	3	2	1	3	1	0	0	0	3	3.03312	64.8887	5.45345733652187
CHEMBL4242154	COc1ccc2c(c1)c(C1CC(c3ccncc3)=NO1)cn2Cc1ccc(Cl)cc1	6.04361051555513	-0.144222936088016	6.04361051555513	0.144222936088016	0.423576393141493	417.896	397.736	417.12440456	150	0	0.159845249546036	-0.496742946206351	0.496742946206351	0.159845249546036	1.1	1.9	2.66666666666667	35.495691869574	10.002864725349	2.27104806211834	-2.07205704532372	2.36609666027352	-2.01549180526503	6.30092988157551	0.08663325944463	1.50555011447406	1216.6785945549	20.5014247532541	16.4558689022751	17.2117978482935	14.7078412358562	9.75379250264409	10.1317569756533	7.29393348498561	7.7303692654576	5.41455915185987	5.66653546719936	3.86365253090087	3.98964068857061	-3.31	16064151.2676064	18.7017826537907	7.84125495187979	3.52577563066151	179.064633041604	14.141551185328	5.74951183328391	6.1039663877483	0	0	0	4.98397852094721	0	0	0	28.8893867539063	48.0280209709283	58.6085699728942	12.8214825440482	9.57445153753668	28.2155498250843	0	9.55107816873857	5.15571272675054	19.0695444165869	7.10979754127753	94.9008221198261	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.6009398902325	22.3725607127868	11.3823449896492	0	29.2151424857653	78.3435470577443	5.02263331374133	10.9029249320811	0	48.64	0	0	0	6.1039663877483	6.42082162292601	45.0584144711836	5.563451491697	19.5034846845037	42.4645694792313	33.0363686040254	21.1753914277692	7.70800342482927	6.04361051555513	9.94418289733211	6.19812221584416	5.38055008738771	0.820616165607147	17.9888288767424	6.27019798952384	0.740859793565421	1.68280581139059	0.166666666666667	30	0	5	0	1	1	2	2	4	5	0	6	5	0	0	0	5	5.6123	118.261	4.25798225285986
CHEMBL2071235	COc1ccc2c(c1)c(CCNC(C)=O)cn2C1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O	13.7643308646921	-0.528868336833254	13.7643308646921	0.120111121805504	0.39439905522799	478.589	444.317	478.246772188	186	0	0.225185067477849	-0.503819618081516	0.503819618081516	0.225185067477849	1.2	1.91428571428571	2.54285714285714	16.4653679090896	9.8346301485117	2.36116785401129	-2.23886811113833	2.36055430105106	-2.27563062928552	6.35852028912207	-0.118568842172538	2.08392927727816	1271.7433599004	25.8610783617068	21.3199490927393	21.3199490927393	16.5606570656623	11.8587770611896	11.8587770611896	9.29439184749231	9.29439184749231	6.374093256904	6.374093256904	4.48819271702318	4.48819271702318	-3.61	42205915.559507	26.0027857574737	10.7609798927355	5.39349862546057	205.698609062134	19.7272786004384	11.4465511463397	5.75916487165618	17.4736696220814	0	0	14.3836115522155	0	0	0	18.5728618365938	69.7141352110931	30.6246659217503	18.1996027889631	24.2270019008562	34.0736338672183	0	9.88388825179769	5.91790604616139	53.8811508672311	13.6545539471901	58.5138948373928	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	40.8018506119035	20.8044331751415	5.91790604616139	53.0237807360021	52.9504433456958	0	16.5999642451369	0	97.63	11.5424098180211	19.4901389470562	0	34.4515790950722	25.1359114850485	22.8871980467041	12.4968417297599	24.6670014572211	39.1007893076082	11.3928087108402	4.73686295380005	7.13241362355172	0	38.152506200368	14.336515821304	3.44509125530772	-1.06509184296092	5.53981442873037	5.84900826544079	9.35814982404965	1.58492575754193	0.392857142857143	35	2	7	1	0	1	1	1	2	6	2	7	9	0	0	0	3	4.9059	137.2655	5.00436480540245
CHEMBL4294458	COc1ccc2c(c1)nc(/C=C1\SC(=S)N(CC(=O)O)C1=O)n2Cc1ccc(C)cc1	12.7074250432241	-1.11457899057515	12.7074250432241	0.223624934669307	0.450090367573195	453.545	434.393	453.081698088	158	0	0.323207466916259	-0.496683563064967	0.496683563064967	0.323207466916259	1.25806451612903	2	2.67741935483871	32.1811993101795	10.1380768543236	2.33440434014295	-2.10144878353926	2.3304693509592	-2.32783268685381	8.26385746716231	-0.139804964649154	1.77941776024851	1231.53191399695	22.1205913857006	16.8631115502093	18.4961047120647	14.8505756459481	9.42455440527366	10.6492992766653	7.05798477591767	8.73375036511382	4.87337457843131	6.25115283952673	3.29642679834571	4.52084543726595	-3.17	11360725.8225913	21.0769372340908	8.52255417413414	4.32688765131023	187.870533714272	14.4104899964321	22.4392068227554	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	53.8086781579812	24.6199228283108	18.6871435812081	23.0483354904001	19.4324647167844	57.2861990373665	0	14.450987899589	0	13.4684936056032	13.6545539471901	64.3210134745152	0	5.74951183328391	4.73686295380005	0	5.74951183328391	23.9797583924378	49.4090883444822	16.1338307740562	6.92373719969062	16.9513074813939	47.3697059931213	0	17.1094215420664	0	84.66	18.4212414232159	9.58907436814364	0	4.32053408555897	23.0238092510865	33.2586476071711	5.563451491697	13.1858176481114	41.82267218979	12.1327341369232	27.0452423126347	7.5568465231473	6.27721296312493	29.9076192156457	9.04724370586155	3.89579959801235	-0.271622052915376	13.8532158718652	1.66846891534392	2.13548491187498	1.59639701470603	0.181818181818182	31	1	7	0	1	1	2	1	3	7	1	9	6	0	1	1	4	3.68742	124.0808	5.43889861635094
CHEMBL4289575	COc1ccc2c(c1)nc(/C=C1\SC(=S)N(CC(=O)O)C1=O)n2Cc1ccccc1F	14.3161494045502	-1.15607735743565	14.3161494045502	0.163966821551598	0.447858857753449	457.508	441.38	457.056626212	158	0	0.323207466916259	-0.496683563064967	0.496683563064967	0.323207466916259	1.32258064516129	2.09677419354839	2.80645161290323	32.1811993689218	10.1730302241845	2.33478561673828	-2.1024185165606	2.33121011404138	-2.32783880856712	8.26385712183878	-0.139805066993107	1.80365810060544	1254.65074372862	22.1205913857006	16.2410760232185	17.8740691850739	14.8674123983537	9.11951970592198	10.3442645773136	6.66379576755095	8.3395613567471	4.69838025268941	6.07615851378483	3.21733211872357	4.44175075764381	-3.24	11572545.1925482	21.0096596833406	8.48019414152281	4.16506247357075	185.671127002802	14.4104899964321	28.2564276638013	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	42.1788595978226	18.1991012053848	17.7058386669925	29.5930918963127	23.8228797644592	57.2861990373665	0	14.450987899589	0	6.54475640591258	13.6545539471901	64.5747828238641	0	5.74951183328391	4.73686295380005	4.39041504767482	5.74951183328391	23.9797583924378	49.4090883444822	16.1338307740562	5.8172208410459	11.3878559896969	47.3697059931213	0	17.1094215420664	0	84.66	18.4212414232159	13.9794894158185	0	21.5876478464075	22.6540685405971	22.1784953978579	6.06636706846161	48.0847526382108	6.06636706846161	4.98397852094721	22.0612637916874	21.5308556273881	6.15967759975381	29.5748194821203	9.01824574309985	1.81015331348078	-0.974802634583547	11.7676677311241	1.550070861678	-0.317849813759807	1.54782875636505	0.142857142857143	31	1	7	0	1	1	2	1	3	7	1	10	6	0	1	1	4	3.5181	119.3018	4.60712725459792
CHEMBL4066643	COc1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O	12.4214129818594	-0.644395313681028	12.4214129818594	0.1124704218107	0.510311990690908	306.273	296.193	306.05282342	112	0	0.344471459069012	-0.496623609064725	0.496623609064725	0.344471459069012	0.91304347826087	1.65217391304348	2.43478260869565	16.4663338402492	9.89659685041958	2.24308041621253	-2.12205182517232	2.30592039618762	-2.15543451334317	6.27633308675826	0.099497908575638	2.20439914097479	1101.78115853268	16.1374637225752	12.0826933366467	12.0826933366467	11.0965554505246	6.94239423861396	6.94239423861396	5.22412790489058	5.22412790489058	3.98901292586901	3.98901292586901	2.91237224944382	2.91237224944382	-3.21	243740.099923185	13.4527386167578	4.64253599335042	1.83073331109624	129.326936922884	9.1540138908534	11.3325319749261	11.5664898927299	0	0	5.62558631907799	9.58907436814364	4.79453718407182	0	0	6.06636706846161	30.3511414190526	27.9657184807852	12.4960217557423	18.743088258997	33.3081826777665	0	0	0	0	7.10979754127753	64.0309020425196	0	5.74951183328391	10.362449272878	0	5.74951183328391	0	18.6762874340074	0	0	20.7159773515376	51.695563677101	0	21.7416927850366	0	73.58	5.62558631907799	14.3836115522155	0	28.0796170905887	22.1049804038557	0	19.2618377549453	30.331835342308	0	0	9.1540138908534	10.4698449510913	0	36.5605668639254	1.39812216553288	0.06260169963047	-0.103484223808899	8.36323278848576	2.39463850566755	0	1.52114391614211	0.055555555555556	23	0	5	1	0	1	2	1	3	5	0	5	1	0	0	0	4	2.89	84.343	4.50863830616573
CHEMBL4469311	COc1ccc2c(c1C/C=C(\C)CO)C=C(CO)OC2	9.22065347589653	-0.109526958931721	9.22065347589653	0.053749921264803	0.808024102115337	276.332	256.172	276.13615912	108	0	0.122488676932631	-0.496442795506045	0.496442795506045	0.122488676932631	1.4	2.2	2.85	16.4909452720352	9.94959092551342	2.16726431226456	-2.20775050268101	2.31741812410563	-2.08304963486424	5.64589297374094	0.149548718979855	2.45247897031971	543.653008487093	14.5351694270032	11.8487519734323	11.8487519734323	9.68940180785176	6.58679810670057	6.58679810670057	4.78932945321049	4.78932945321049	3.40258536538591	3.40258536538591	2.2058895283055	2.2058895283055	-1.78	38102.7946534212	14.6254049664274	6.58975809337292	3.02901519160329	118.511345008971	19.6867806972815	24.7224406339659	0	0	0	0	0	0	0	0	17.7154917053648	36.6138489813061	5.563451491697	13.7166795057905	19.6867806972815	6.07602010683388	0	0	0	19.9514407871295	20.3235614703034	46.2313781205735	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	30.5366162599848	17.764566541239	0	23.6140916747816	29.5410236454825	0	6.07602010683388	0	58.92	0	5.10652739484071	0	13.2137639290258	18.7868684590951	28.0129708384442	0	7.10979754127753	31.2085115502816	0	14.5802533024408	10.8656272045855	0	0	18.3139658394222	4.08779457461997	1.37133553266986	3.90511912635425	4.52064436885866	2.29281879881582	1.64269455467372	0.375	20	2	4	0	1	1	1	0	1	4	2	4	5	0	0	0	2	2.0397	77.3926	5.55284196865778
CHEMBL3400851	COc1ccc2c(c1O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C	12.6933525972117	-0.630067082388511	12.6933525972117	0.113697954888154	0.672992229096737	478.295	458.135	477.04231408	158	0	0.342678652044587	-0.503651295524271	0.503651295524271	0.342678652044587	1.2	1.96666666666667	2.7	79.9187312980054	9.85110902286156	2.4636030502886	-2.38544035375435	2.57377154832789	-2.36185282892698	9.10371854195961	0.008705253479309	1.714796566861	1070.29601095336	21.1539715805202	16.6526028271105	18.2385993662252	14.4727642104369	9.4634438630622	10.2564421326196	7.38624457360552	8.17924284316287	5.96677100506866	6.80550746072773	4.59102019259374	5.29737325654224	-2.65	10976672.8756557	19.3216174589003	6.95283995898043	2.51220605889415	180.906346170162	28.7908421638409	11.6674178794453	22.9980473331356	12.5424541393837	0	5.96930528795185	4.89990973085048	4.79453718407182	0	0	6.06636706846161	41.0282560637111	17.6716593893066	24.7341554275354	33.5853793479128	21.8992491859012	0	4.89990973085048	0	18.5666288398223	34.6049657772447	38.8592596195436	0	28.7475591664195	18.9474518152002	0	28.7475591664195	15.9299438979493	50.5807081908877	11.1576845767261	0	39.1941503677561	16.6054536527556	0	0	0	86.69	12.0732716757002	9.90106457891253	0	29.8972582935126	22.8119869915487	28.565200528065	7.10979754127753	19.2425316782008	7.04767198267719	20.8298536287998	23.6843147690002	28.8778608620329	3.66808840385838	14.8122232982699	10.5209066639996	2.65486771174519	1.16971594108386	3.06222648704544	0.13114599253894	0.854358070786365	4.99860656863938	0.380952380952381	30	1	8	0	3	3	2	0	2	8	1	9	3	0	0	0	5	3.3413	108.7073	5.2518119729938
CHEMBL4064611	COc1ccc2c(c1O)COCc1cc(OC)c(OC)c(OC)c1-2	10.4743098859914	0.069155512513648	10.4743098859914	0.069155512513648	0.927800184545915	332.352	312.192	332.12598836	128	0	0.203441552920649	-0.503990188350505	0.503990188350505	0.203441552920649	0.875	1.58333333333333	2.20833333333333	16.531472185164	9.93709090745357	2.27185823016334	-2.1933014914604	2.50432978286037	-2.00608280834942	5.834214201892	0.107384056766922	2.35042088355396	768.834794376766	17.2672202345721	14.1347194177612	14.1347194177612	11.6549269652411	7.44558746262192	7.44558746262192	5.31479032283538	5.31479032283538	4.15063242055978	4.15063242055978	3.03893152459131	3.03893152459131	-2.6	341773.464876519	16.2645627876397	6.48808815575987	2.39207505390129	140.034278758142	28.7908421638409	0	22.9980473331356	5.74951183328391	0	0	0	0	0	0	0	29.3260041887788	11.126902983394	41.652954094136	28.7908421638409	0	0	0	0	13.2137639290258	28.4391901651101	29.3260041887788	0	39.8744621498135	18.9474518152002	0	28.7475591664195	0	33.5457175599508	17.9506268828259	0	11.126902983394	18.1991012053848	0	11.126902983394	0	66.38	0	5.10652739484071	0	12.3563937977968	35.1683807893455	16.690354475091	7.10979754127753	27.3957596922942	12.1327341369232	0	23.6843147690002	27.4228562138686	0	0	10.4743098859914	3.18578042328042	2.08600904404972	5.47452144746788	0	0.628288690476191	6.22823429486579	0.333333333333333	24	1	6	0	1	1	2	0	2	6	1	6	4	0	0	0	3	3.1238	88.2438	6.55284196865778
CHEMBL3400852	COc1ccc2c(c1OC(C)=O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C	13.0435415616864	-0.668578042328042	13.0435415616864	0.062516849332326	0.443396464400442	520.332	498.156	519.052878764	174	0	0.342713484184932	-0.492813176918989	0.492813176918989	0.342713484184932	1.15151515151515	1.90909090909091	2.60606060606061	79.9187313458047	9.8509327515432	2.46792589201066	-2.38553355975324	2.57502135167182	-2.36189644633938	9.10371976193383	-0.131526147496657	1.703207715908	1180.02697004168	23.4384286308964	18.5218858125382	20.1078823516529	15.8666110605543	10.352209501008	11.1452077705654	7.96040561750064	8.75340388705799	6.19321945357822	7.03195590923729	4.81925105839201	5.52560412234051	-2.98	41008066.5811238	21.844237290303	8.10502247004433	3.22762908073872	198.11706397631	28.4211777228003	11.6674178794453	22.9980473331356	12.5424541393837	0	11.9386105759037	9.6944469149223	4.79453718407182	0	0	6.06636706846161	41.0282560637111	24.5953965889972	24.7341554275354	38.0102520909439	27.868554473853	0	4.89990973085048	0	25.4903660395129	34.6049657772447	38.8592596195436	0	28.7475591664195	23.6843147690002	0	28.7475591664195	15.9299438979493	51.4434860839988	15.9522217607979	0	46.1178875674467	16.6054536527556	0	0	0	92.76	18.042576963652	9.58907436814364	0	29.8972582935126	22.8119869915487	28.565200528065	14.0335347409682	19.2425316782008	7.04767198267719	20.8298536287998	28.4211777228003	34.5854678859118	3.6777360163469	26.8874021835792	0	2.66827880920887	0.883682397590453	3.06382276444528	0.072245786604102	2.08599548635613	4.99203533662398	0.391304347826087	33	0	9	0	3	3	2	0	2	9	0	10	4	0	0	0	5	3.561	118.3515	4.31069114087638
CHEMBL4216249	COc1ccc2c(c1OC)C(C(C)[N+](=O)[O-])N(C)c1c-2ccc2cc3c(cc12)OCO3	11.9072261015032	-0.886877020870077	11.9072261015032	0.185014463138735	0.454882558219779	422.437	400.261	422.147786424	160	0	0.234174100668554	-0.492856598528929	0.492856598528929	0.234174100668554	1.09677419354839	1.80645161290323	2.48387096774194	16.6970428822043	9.82941004160196	2.41625557324774	-2.39087977419061	2.53965721114489	-2.39088292240678	6.05373207561693	-0.521730886443429	1.85764528447354	1224.64763593773	21.8610783617068	17.6698258684866	17.6698258684866	14.9559274580313	9.93813645600239	9.93813645600239	7.73234192339327	7.73234192339327	6.21391228538015	6.21391228538015	4.78727644814562	4.78727644814562	-3.68	16753184.9869579	19.2934084284663	6.93692743945395	2.67261439201157	178.580084661745	23.8473615460507	6.04184082914796	22.9980473331356	12.8347831352478	0	0	10.1143182687656	0	0	0	12.1327341369232	35.2151439800082	35.4078474290443	19.9069813572386	23.8707628640179	16.4598347036132	0	0	0	19.0074188579865	32.9601191021826	52.0759721712322	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	39.0253612492977	0	10.1143182687656	18.5290295205356	36.3982024107697	0	21.8993514123236	0	83.3	12.0836816582959	10.1143182687656	0	11.7162533549175	22.9980473331356	33.1501891787041	0	21.1433322822457	48.3457841242973	0	18.9474518152002	22.3071128754849	0	13.6217764185436	13.8345554035945	3.5240707409507	2.4342593612029	10.3021279499454	0	1.80469516566666	5.00473541794464	0.304347826086956	31	0	8	0	2	2	3	0	3	7	0	8	4	0	0	0	5	4.4088	116.2114	4.97469413473523
CHEMBL4217847	COc1ccc2c(c1OC)C(C[N+](=O)[O-])N(C)c1c-2ccc2cc3c(cc12)OCO3	11.5762075829847	-0.52446948223734	11.5762075829847	0.18795684997001	0.476194347208507	408.41	388.25	408.13213636	154	0	0.230801246509699	-0.492856600493236	0.492856600493236	0.230801246509699	1.1	1.83333333333333	2.53333333333333	16.6970248917476	9.85112261842759	2.36972035497575	-2.37162790334424	2.52976414819689	-2.33515733611431	6.05324164648658	-0.48284936646627	1.8343069589254	1192.19669405299	20.9908348737037	16.7995823804836	16.7995823804836	14.5284071031027	9.49373002021297	9.49373002021297	7.29265353261745	7.29265353261745	5.83415742880707	5.83415742880707	4.51607931452338	4.51607931452338	-3.68	10773009.0228845	18.3550213379188	6.68807863441585	2.52873795911974	172.215142547348	23.8473615460507	6.04184082914796	22.9980473331356	13.3376987120124	0	0	10.1143182687656	0	0	0	12.1327341369232	35.2151439800082	28.4841102293536	19.9069813572386	23.8707628640179	16.4598347036132	0	0	0	6.04184082914796	39.5048755080951	52.0759721712322	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	39.5282768260623	0	10.1143182687656	11.605292320845	36.3982024107697	0	21.8993514123236	0	83.3	6.04184082914796	10.1143182687656	0	18.2610097608301	22.9980473331356	33.1501891787041	0	14.2195950825551	48.3457841242973	0	18.9474518152002	22.1853573692701	0	13.2305727148399	13.5083025691273	3.53481148169144	2.44308665292206	11.1940541015789	0	-0.082472650533895	4.98628776110412	0.272727272727273	30	0	8	0	2	2	3	0	3	7	0	8	4	0	0	0	5	4.0203	111.6164	5.25963731050576
CHEMBL4204039	COc1ccc2c(c1OC)C(c1c(C)[nH]c3ccccc13)N(C)c1c-2ccc2cc3c(cc12)OCO3	6.02783472263	-0.106738000755858	6.02783472263	0.106738000755858	0.317381636204967	478.548	452.34	478.189257312	180	0	0.230801246509711	-0.492856411950962	0.492856411950962	0.230801246509711	0.861111111111111	1.63888888888889	2.44444444444444	16.6968247036391	9.81826099374195	2.3729620498951	-2.39633272438301	2.55656235883835	-2.30106377105101	6.06216754237164	0.17373882033124	1.60168329422112	1686.57608255614	24.5513128060188	20.6381664996278	20.6381664996278	17.6008867481742	12.0201309958466	12.0201309958466	9.37334245546676	9.37334245546676	7.58899927212164	7.58899927212164	6.06370625933826	6.06370625933826	-4.32	395644041.031791	21.0026500060854	7.5879685040502	2.7233639989655	208.510085983662	28.8313400669979	0	22.9980473331356	6.79294230609983	0	0	0	0	0	0	30.331835342308	48.2052482481605	45.7211035991625	25.9488221863866	18.9474518152002	27.3627596356942	0	4.98397852094721	0	12.9655780288386	32.9601191021826	77.4845016628586	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	33.0441878922793	0	6.92373719969062	22.8626718073904	60.6636706846161	0	32.8022763444046	0	55.95	0	0	0	12.8347831352478	0	67.3588652243045	10.9496757061618	14.2195950825551	6.06636706846161	78.45260105032	18.9474518152002	23.2013870215208	0	5.96948095133115	3.43920291110271	8.00642611892477	3.0478621823436	21.03990970145	0	2.39567574178359	5.56672203821003	0.2	36	1	6	0	2	2	4	1	5	5	1	6	3	0	0	0	7	6.58162	141.8927	4.56224943717961
CHEMBL4159460	COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1	12.0853144687601	-0.375528486991482	12.0853144687601	0.034364819924728	0.200736442225486	453.539	422.291	453.226371092	176	0	0.242828618149209	-0.496743144756178	0.496743144756178	0.242828618149209	0.909090909090909	1.60606060606061	2.3030303030303	16.4788448689199	10.1049079767635	2.05226803924998	-2.0995287265758	2.21951259664153	-2.1724714855926	5.90229042324863	-0.12888903203632	1.35179196594457	1045.88193239483	23.4680445584345	18.8804270250544	18.8804270250544	16.0840499957686	11.1735765831236	11.1735765831236	7.80408710105377	7.80408710105377	5.39953619529297	5.39953619529297	3.60058517625224	3.60058517625224	-3.52	31465603.9874297	24.1289265688144	12.4995951343213	7.53527089676274	193.00178830126	19.3576141593978	18.1059056310807	0	11.814359458703	0	0	14.7963273929209	5.4800965981212	0	0	12.841643245852	61.3725797935449	35.6287980242297	13.6545539471901	24.270053300521	28.4046706654676	0	10.0471962459126	0	45.0696861434686	19.0334681097968	54.727780119306	0	11.4990236665678	20.2706111097276	5.68738627468356	11.4990236665678	0	35.3053916370621	16.1338307740562	0	38.5249297375561	54.727780119306	0	10.9029249320811	0	101.82	0	9.58907436814364	0	11.814359458703	25.8693468332909	53.896556148023	0	12.5898941393987	48.6614130508444	15.9502553202593	14.6809789323774	13.2705427407241	0	23.0051693016925	12.4515876498417	3.48189595099586	1.17939292668033	15.424788486812	5.94021960466078	1.25046400332101	1.66260600193834	0.36	33	3	8	0	0	0	2	1	3	6	3	8	13	0	0	0	3	4.5134	126.6879	5.88605664769316
CHEMBL198075	COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCCN1C3	5.63884440350214	0.660411968799865	5.63884440350214	0.660411968799865	0.605786428949792	377.484	350.268	377.199093724	146	0	0.160876614875897	-0.496744720081754	0.496744720081754	0.160876614875897	0.785714285714286	1.53571428571429	2.28571428571429	16.5080324306453	9.82227385428604	2.30782902410843	-2.40844569241753	2.43540239876212	-2.43148026897147	6.11944367355615	0.128471786425803	1.85101260641402	1059.06923025709	19.2503478976976	16.8787007691486	16.8787007691486	13.728207948112	10.1441095010743	10.1441095010743	7.9456016752283	7.9456016752283	6.60516023163405	6.60516023163405	5.16473570839913	5.16473570839913	-2.46	4433694.50564098	17.6258077064298	6.85467786557957	2.62175538877191	165.532960378599	14.2105888614001	5.74951183328391	11.4990236665678	0	0	0	4.89990973085048	0	0	0	12.4871886913876	82.7444893897902	12.5865972350605	21.3293926238326	14.2105888614001	21.5448968578592	0	4.89990973085048	0	38.2698837267646	27.8741490297452	41.458738325702	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	38.8158995897436	12.9655780288386	0	30.389367852172	30.331835342308	0	21.5448968578592	0	30.93	0	0	0	0	6.04184082914796	30.2141135286903	58.4790211159438	21.3293926238326	0	35.2317450731585	14.2105888614001	16.7903889117503	0	2.68263321995465	5.06689058956916	2.95119708994709	2.45359767363736	11.4291997616948	5.07411367245603	2.24884818452685	5.13646422979711	0.416666666666667	28	0	4	0	2	2	3	0	3	4	0	4	3	0	1	1	5	4.9294	112.863	8.59345981956604
CHEMBL228286	COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCN1C3	5.61884440350214	0.670828635466532	5.61884440350214	0.670828635466532	0.639471300528335	363.457	338.257	363.18344366	140	0	0.160876614875897	-0.496744720081754	0.496744720081754	0.160876614875897	0.814814814814815	1.55555555555556	2.2962962962963	16.5080304788808	9.84871116650622	2.32079096030545	-2.3326723652654	2.43735660600131	-2.35010967898212	6.11946479434294	0.22931169524564	1.88117942885002	1043.13827471209	18.543241116511	16.171593987962	16.171593987962	13.228207948112	9.64410950107433	9.64410950107433	7.59204828463502	7.59204828463502	6.35516023163405	6.35516023163405	4.99988183514427	4.99988183514427	-2.46	3269168.12514662	16.6947353104533	6.30866450925859	2.46679047810316	159.168018264202	14.2105888614001	5.74951183328391	11.4990236665678	0	0	0	4.89990973085048	0	0	0	6.06636706846161	82.7444893897902	12.5865972350605	21.3293926238326	14.2105888614001	21.5448968578592	0	4.89990973085048	0	31.8490621038386	27.8741490297452	41.458738325702	0	17.2485354998517	14.2105888614001	0	17.2485354998517	0	38.8158995897436	12.9655780288386	0	23.968546229246	30.331835342308	0	21.5448968578592	0	30.93	0	0	0	0	6.04184082914796	30.2141135286903	52.0581994930178	21.3293926238326	0	35.2317450731585	14.2105888614001	16.7373310605106	0	2.65138321995465	5.05487953514739	2.94193783068783	2.4482067271353	11.4054729098429	3.71988631158003	2.24884818452685	5.12538755394771	0.391304347826087	27	0	4	0	2	2	3	0	3	4	0	4	3	0	1	1	5	4.5393	108.246	7.90868484030278
CHEMBL4215219	COc1ccc2cc(-c3nc4ccc(Cl)cc4[nH]3)c3cc(OC)c(OC)cc3c2c1	6.15857129457258	0.659862659570001	6.15857129457258	0.659862659570001	0.352070660478673	418.88	399.728	418.108420148	150	0	0.160878933454369	-0.496744722902887	0.496744722902887	0.160878933454369	0.766666666666667	1.53333333333333	2.26666666666667	35.4956918778069	9.95706622558923	2.16234854849983	-2.14158085764587	2.41172931339349	-1.9319381141776	6.30804708056393	0.355633799742063	1.88989646131583	1425.22679314285	20.8276981668872	16.7460753626074	17.5020043086259	14.6052180458237	9.431431690086	9.80939616309523	7.01085004494309	7.44728582541507	5.36340066333756	5.5984977661253	3.88471159896465	4.05681462291752	-3.44	12046489.6664284	18.5798870644993	7.11199808693804	2.90026256418077	177.70102758132	19.1945673823474	11.5739163312838	11.4990236665678	0	0	0	0	4.98397852094721	0	0	17.6673069586941	70.0758334055521	10.5860848054383	32.3627940590651	14.2105888614001	44.1792381833242	0	9.96795704189442	0	0	21.3293926238326	59.6199369298958	0	28.6363914895486	14.2105888614001	0	17.2485354998517	11.6009398902325	31.297349665727	0	0	0	54.5973036161545	5.02263331374133	43.9661542827886	0	56.37	0	0	0	0	16.5216569803091	49.7156661160725	0	21.3293926238326	48.5309365476929	11.0503455894088	30.7955072725799	16.5830060639376	6.15857129457258	8.207727308516	4.82674245254314	2.71736240818131	2.89095173154968	17.7854830899642	0	0	4.94126676184663	0.125	30	1	5	0	0	0	4	1	5	4	1	6	4	0	0	0	5	6.21550000000001	121.2077	5.14026143380285
CHEMBL4215082	COc1ccc2cc(-c3nc4ccc(F)cc4[nH]3)c3cc(OC)c(OC)cc3c2c1	13.6730733284462	-0.305953563105924	13.6730733284462	0.305953563105924	0.39183828626986	402.425	383.273	402.137970688	150	0	0.160878933454369	-0.496744722902887	0.496744722902887	0.160878933454369	0.766666666666667	1.53333333333333	2.26666666666667	19.1421472239184	9.95706592491633	2.16301070427891	-2.14157144723917	2.41098762805789	-1.93195368725295	6.14403076210791	0.355633799468683	1.88989646131583	1425.22679314285	20.8276981668872	16.7460753626074	16.7460753626074	14.6052180458237	9.431431690086	9.431431690086	7.01085004494309	7.01085004494309	5.36340066333756	5.36340066333756	3.88471159896465	3.88471159896465	-3.8	12046489.6664284	18.2426735669488	6.91428571428571	2.80041623309053	171.563296757364	19.1945673823474	17.3911371723297	11.4990236665678	0	0	0	0	9.37439356862203	0	0	6.06636706846161	70.0758334055521	5.563451491697	32.3627940590651	18.601003909075	32.5782982930917	0	9.96795704189442	0	0	21.3293926238326	60.4145244572004	0	28.6363914895486	14.2105888614001	4.39041504767482	17.2485354998517	0	31.297349665727	0	5.8172208410459	0	54.5973036161545	0	43.9661542827886	0	56.37	0	4.39041504767482	0	5.8172208410459	28.3568295998003	32.8578601828401	12.1327341369232	27.3957596922942	30.331835342308	11.0503455894088	19.1945673823474	30.1739224650928	0	7.94414706160242	3.96479906777526	2.23938621770512	2.37893883776321	16.4273982077526	0	0	4.87140814230853	0.125	30	1	5	0	0	0	4	1	5	4	1	6	4	0	0	0	5	5.7012	116.1557	5.19928292171762
CHEMBL4203391	COc1ccc2cc(-c3nc4ncc(Br)cc4[nH]3)c3cc(OC)c(OC)cc3c2c1	5.56797823498852	0.657848770681112	5.56797823498852	0.657848770681112	0.344813955776668	464.319	446.175	463.053153536	150	0	0.177625778288155	-0.496744722902887	0.496744722902887	0.177625778288155	0.833333333333333	1.6	2.33333333333333	79.9187312817893	9.95709794995561	2.16501765941454	-2.14126586225453	2.41082281429127	-1.93215801397681	9.10300913617844	0.35563379447732	1.88989646131583	1428.46908066868	20.8276981668872	16.6159386889177	18.2019352280324	14.6052180458237	9.291228909655	10.0842271792124	6.87408198806092	7.78975751685261	5.22354393086651	5.65721408583556	3.77741863973027	4.10871315831376	-3.32	12046489.6664284	18.692403767536	7.17833356462972	2.93391804657186	180.484956941026	19.1945673823474	11.5739163312838	17.1462008873355	0	0	0	0	9.96795704189442	0	0	6.06636706846161	73.8730431665782	16.2330145791425	26.8460933414489	14.2105888614001	48.6387186941925	0	14.9519355628416	0	0	21.3293926238326	53.1341325666768	0	28.6363914895486	14.2105888614001	0	17.2485354998517	15.9299438979493	36.2813281866742	0	0	0	53.1341325666768	0	44.0966307859401	0	69.26	0	0	0	0	17.1462008873355	48.6716849142887	0	27.5262361954457	36.3982024107697	31.9642680083054	19.1945673823474	17.4765861724501	3.46599558271681	12.5289914266263	4.1447408430965	2.48354296373687	2.86260181827552	14.1053452248859	1.74168759678139	0	4.94050837143061	0.130434782608696	30	1	6	0	0	0	3	2	5	5	1	7	4	0	0	0	5	5.7196	121.6927	4.94692155651658
CHEMBL518165	COc1ccc2cc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)o3)ccc2c1	12.3976267480515	-0.65963523022378	12.3976267480515	0.151973675157748	0.300459057226059	363.369	346.233	363.110672644	136	0	0.266978933388066	-0.496745104228333	0.496745104228333	0.266978933388066	0.962962962962963	1.62962962962963	2.33333333333333	16.468806250622	10.0366547761818	2.04969426259082	-2.0354438388651	2.2208572941478	-2.14227257678163	6.08217945933945	-0.123637028404954	1.7289813919617	1045.66151538259	19.2254038713152	14.5084099876309	14.5084099876309	13.0840499957686	8.11059436536755	8.11059436536755	5.67496514317762	5.67496514317762	3.88763753372334	3.88763753372334	2.50073719707451	2.50073719707451	-3.64	1765902.6722858	18.160087571774	8.15924141602342	4.50485954418347	154.874603722657	9.1540138908534	17.2700066710328	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	18.1991012053848	59.3323440917393	11.6394715985309	7.10979754127753	23.9503412837743	34.6149133183138	0	5.4800965981212	0	0	7.10979754127753	77.7669230908066	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	24.0074752417713	4.79453718407182	0	21.8784835135177	65.100127698414	0	22.9244886425974	0	88.77	5.90717972935151	9.58907436814364	0	5.78324494636494	17.0839463294459	22.5979803690474	17.632136811789	31.3849188534962	30.331835342308	0	14.3612669156307	10.6576689658644	0	23.3352384187952	10.3644251896831	2.05123768196483	0.844779042090157	14.4486165776045	5.51917675110319	0	1.6121907062279	0.047619047619048	27	2	6	0	0	0	2	1	3	5	2	6	6	0	0	0	3	3.8561	101.5357	4.44045244441957
CHEMBL3127824	COc1ccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)sc(=O)c2c1OC	12.814870588433	-4.52370088175269	12.814870588433	0.021405194666377	0.686761476357314	409.385	395.273	409.059563588	146	0	0.415985517697866	-0.4928418937903	0.4928418937903	0.415985517697866	1.07142857142857	1.82142857142857	2.46428571428571	32.1335252886147	10.1289875353556	2.30156709950168	-2.1137924267569	2.34470289773805	-2.13858045492484	7.11683780188841	-0.13710063435586	1.9831153408723	1108.50954108361	20.4743270157587	14.7165867556744	15.5330833366021	13.2397319685079	7.91758923859166	8.73408581951939	5.69609403614965	6.71083539890762	3.94276651970274	4.85544580984475	2.67246932162311	3.51443726914184	-3.07	1490329.60295934	19.6849795932269	7.51047351198011	3.79158221529313	160.877384196714	14.7905145116064	0	11.4990236665678	4.74248609390485	5.90717972935151	6.17629851744348	9.58907436814364	0	13.1712451430245	0	23.469520014858	35.7180595567728	5.68738627468356	30.0464179824182	27.4395082346964	33.7038003108994	0	0	0	6.17629851744348	19.5363836865614	62.4421914426062	0	11.4990236665678	19.5330006055113	18.858631417708	11.4990236665678	11.3367858779347	20.1267748119066	6.17629851744348	0	15.2351358694701	47.2591066633031	0	10.7724484289296	0	64.63	22.3894158323968	22.7603195111681	0	21.7002695161336	22.4725219256834	12.1327341369232	32.4186962879399	12.1327341369232	0	5.31678860400633	9.4737259076001	48.4264896814211	0.66726029069035	25.0733818183814	3.11085148212177	-0.902117951700869	-0.051237868010678	8.94497648369386	-4.52370088175269	0	2.83743027848908	0.157894736842105	28	1	5	0	0	0	2	1	3	5	1	9	4	0	0	0	3	4.5498	100.5962	5.33000013118591
CHEMBL3221388	COc1ccc2cc1Oc1ccc(cc1)CCc1ccc(c(O)c1)Oc1cccc(c1)CC2	10.5050228391638	0.154460403170755	10.5050228391638	0.154460403170755	0.352285163559554	438.523	412.315	438.183109312	166	0	0.169037150730147	-0.50423209436766	0.50423209436766	0.169037150730147	0.606060606060606	1.24242424242424	2	16.5164679868537	10.0293210230404	2.10330191457845	-2.136771312544	2.34432722723417	-1.96564986330906	5.47185371689552	0.37817198325327	1.50142333789751	1261.11530742906	22.6227450968137	18.5832893602925	18.5832893602925	16.1573309786394	11.1854915302636	11.1854915302636	8.28276815277848	8.28276815277848	5.93350348139898	5.93350348139898	4.081075200688	4.081075200688	-3.92	46524742.411883	20.9535497398122	9.29012409326593	4.95574396854076	193.55643459686	19.3171162562409	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	36.3982024107697	96.4680290061849	0	7.10979754127753	19.3171162562409	0	0	0	0	25.683286491704	7.10979754127753	107.182944925251	0	34.4970709997034	14.2105888614001	0	34.4970709997034	0	12.2163249361182	25.683286491704	0	22.253805966788	84.9291389584626	0	0	0	47.92	0	5.10652739484071	0	5.74951183328391	22.9980473331356	48.1231528000789	5.563451491697	13.1761646097391	54.5973036161545	24.2654682738464	14.2105888614001	17.6848896140972	0	0	10.5050228391638	4.58541804008615	3.52737776573275	27.8262346661896	3.38040732862883	0	1.65731641276829	0.172413793103448	33	1	4	0	3	3	4	0	4	4	1	4	1	0	0	0	7	6.86920000000001	128.9488	5.09799710864927
CHEMBL4167952	COc1ccc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2c1	12.089647560044	-0.37587893672333	12.089647560044	0.035478105105665	0.200736442225486	453.539	422.291	453.226371092	176	0	0.242828618149209	-0.496686859492958	0.496686859492958	0.242828618149209	0.909090909090909	1.60606060606061	2.3030303030303	16.4788937962757	10.1049079618482	2.05341746553909	-2.10120396169778	2.2201542269671	-2.17247157522433	5.90228675434914	-0.128889031406039	1.36097526261334	1045.88193239483	23.4680445584345	18.8804270250544	18.8804270250544	16.0840499957686	11.1735765831236	11.1735765831236	7.80408710105377	7.80408710105377	5.40244203001137	5.40244203001137	3.58608048510197	3.58608048510197	-3.52	31525652.1118432	24.1289265688144	12.4995951343213	7.53527089676274	193.00178830126	19.3576141593978	18.1059056310807	0	11.814359458703	0	0	14.7963273929209	5.4800965981212	0	0	12.841643245852	60.6924369395481	30.7922401606103	19.1712546648064	24.270053300521	28.4046706654676	0	10.0471962459126	0	45.0696861434686	19.0334681097968	54.727780119306	0	11.4990236665678	20.2706111097276	5.68738627468356	11.4990236665678	0	35.3053916370621	16.1338307740562	0	38.5249297375561	54.727780119306	0	10.9029249320811	0	101.82	0	9.58907436814364	0	11.814359458703	32.4141032392035	47.3517997421105	0	12.5898941393987	48.6614130508444	15.9502553202593	14.6809789323774	13.3085134040711	0	23.0109559337965	12.4815527777767	3.4510290453418	1.15998522382098	15.4289841448368	5.9358131429542	1.22865781788387	1.66117517618466	0.36	33	3	8	0	0	0	2	1	3	6	3	8	13	0	0	0	3	4.5134	126.6879	5.74472749489669
CHEMBL4213759	COc1ccc2nc(-c3cc4cc(OC)c(OC)cc4c4cc(OC)c(OC)cc34)[nH]c2c1	5.60105415411242	0.642460204888506	5.60105415411242	0.642460204888506	0.344779403865808	444.487	420.295	444.168521868	168	0	0.160878933455034	-0.496684971222029	0.496684971222029	0.160878933455034	0.606060606060606	1.21212121212121	1.84848484848485	16.5126887521106	9.95385052717455	2.17832486181275	-2.15490449928421	2.43198593436123	-1.9454670687806	6.14836475418527	0.355297821744852	1.88066496526279	1506.20240950617	23.1121552172633	19.1072572013363	19.1072572013363	16.0919112532683	10.3838609916396	10.3838609916396	7.57371955269063	7.57371955269063	5.90377037251622	5.90377037251622	4.24447190613798	4.24447190613798	-4.13	51718742.6306881	20.7549319196707	8.09083911050223	3.32747008630016	190.354736042245	28.6682932899474	11.5739163312838	22.9980473331356	0	0	0	0	4.98397852094721	0	0	0	64.0094663370905	11.6298185601586	46.5823891416202	23.6843147690002	32.5782982930917	0	9.96795704189442	0	0	35.5489877063877	48.5309365476929	0	40.1354151561165	23.6843147690002	0	28.7475591664195	0	45.5169447482821	0	0	0	48.5309365476929	0	43.9661542827886	0	74.83	0	0	0	0	22.9980473331356	49.7156661160725	0	35.5489877063877	42.4645694792313	11.0503455894088	28.6682932899474	27.6708778424509	0	8.292130574452	3.94728772231523	2.67875922308011	4.11359695040605	15.7903444738649	0	0	8.17366988009745	0.192307692307692	33	1	7	0	0	0	4	1	5	6	1	7	6	0	0	0	5	5.5793	129.3017	4.88272870434424
CHEMBL4283203	COc1ccc2nc(/C=C3\SC(=S)N(CC(=O)O)C3=O)n(Cc3ccc(C)cc3)c2c1	12.7074250432241	-1.11457899057515	12.7074250432241	0.223624934669307	0.450090367573195	453.545	434.393	453.081698088	158	0	0.323207466916259	-0.49668484536841	0.49668484536841	0.323207466916259	1.25806451612903	2	2.67741935483871	32.1811993101796	10.1379094697111	2.33443214012212	-2.10261831614054	2.33078940880296	-2.3278329274641	8.26385746818366	-0.139804962213804	1.78682070352431	1231.53191399695	22.1205913857006	16.8631115502093	18.4961047120647	14.8505756459481	9.42455440527366	10.6492992766653	7.05798477591767	8.73375036511382	4.87337457843131	6.25115283952673	3.289365717135	4.51378435605524	-3.17	11395976.3051112	21.0769372340908	8.52255417413414	4.32688765131023	187.870533714272	14.4104899964321	22.4392068227554	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	53.8086781579812	24.6199228283108	18.6871435812081	23.0483354904001	19.4324647167844	57.2861990373665	0	14.450987899589	0	13.4684936056032	13.6545539471901	64.3210134745152	0	5.74951183328391	4.73686295380005	0	5.74951183328391	23.9797583924378	49.4090883444822	16.1338307740562	6.92373719969062	16.9513074813939	47.3697059931213	0	17.1094215420664	0	84.66	18.4212414232159	9.58907436814364	0	4.32053408555897	23.0238092510865	33.2586476071711	5.563451491697	13.1858176481114	41.82267218979	12.1327341369232	27.0452423126347	7.60378061944423	6.27721296312493	29.8988607122444	9.04724370586155	3.8855539652347	-0.253038517777008	13.8098663190812	1.66846891534392	2.12102666013994	1.60769132396887	0.181818181818182	31	1	7	0	1	1	2	1	3	7	1	9	6	0	1	1	4	3.68742	124.0808	4.7912899800936
CHEMBL4089320	COc1ccc2nc(CNCc3ccc(/C=C/C(=O)NO)cc3)ccc2c1	10.971879060525	-0.553636893984774	10.971879060525	0.553636893984774	0.341357782120259	363.417	342.249	363.158291532	138	0	0.266863337968795	-0.496743132003699	0.496743132003699	0.266863337968795	1.11111111111111	1.92592592592593	2.66666666666667	16.4686590621889	10.1165349529084	2.00976324405908	-2.07071329599731	2.19116444202764	-2.14402575481687	5.90306400666405	-0.123629212345669	1.55251541651453	952.547989748528	19.0622671644987	14.9759902953866	14.9759902953866	13.1733663932456	8.53229881835518	8.53229881835518	6.01574290726449	6.01574290726449	4.10634836931022	4.10634836931022	2.66198368767173	2.66198368767173	-3.22	1589230.80629346	18.5675013316112	8.93326701544019	5.13207851208366	157.012923440879	10.0536515578064	5.74951183328391	0	0	5.90717972935151	0	14.9857687297963	5.4800965981212	0	0	30.331835342308	41.4683913640743	24.5517571331238	18.3204262537423	14.7386531626492	22.8861247682664	0	15.7808637230747	0	13.0895128118252	7.10979754127753	77.4941547012308	0	5.74951183328391	15.5337481559276	0	5.74951183328391	0	23.2082088163535	17.884049995897	0	16.8208309782425	60.6733237229884	0	16.9789450389149	0	83.48	5.90717972935151	4.79453718407182	0	0	13.0895128118252	33.4732677436074	6.07602010683388	18.6659142462326	54.5973036161545	10.3007671249535	9.94411597857734	5.23221810164291	0	15.6312571813045	12.8943114004613	5.48820040213413	0.270859973190738	17.7090490734132	2.90773100471911	1.37871501337501	1.65432451642573	0.142857142857143	27	3	6	0	0	0	2	1	3	5	3	6	7	0	0	0	3	3.0518	104.2439	5.43179827593301
CHEMBL2088734	COc1ccc2nc(NC(=O)COc3cc(/C=C\c4cc(OC)c(OC)c(OC)c4)ccc3OC)sc2c1	12.5711573863693	-0.336627560741953	12.5711573863693	0.212647290191309	0.250148691815269	536.606	508.382	536.161722236	198	0	0.263588946422589	-0.496712492381164	0.496712492381164	0.263588946422589	0.789473684210526	1.47368421052632	2.13157894736842	32.133549870879	10.1018031510722	2.1338983581992	-2.12766900327523	2.38576604012137	-2.1977357095749	7.21912791091591	-0.117651175119868	1.45672176466283	1440.1120793828	27.0703388540065	21.6938093922937	22.5103059732214	18.46892135098	11.5092527644221	12.3257493453499	7.89182783494929	8.92247671687565	5.54369527294458	6.47729616013833	3.68383323922056	4.59432973100172	-4.44	398073741.356695	26.6181807909064	12.1992341715813	6.09150419576466	224.074798972797	28.4211777228003	5.74951183328391	34.7364877774879	5.74951183328391	5.90717972935151	0	10.1113257880782	4.98397852094721	0	0	29.5551931600641	53.5914724626253	0	45.765608340473	33.2157149068721	44.7441849348787	0	4.98397852094721	0	0	47.4726582749069	59.6578395310869	0	34.4970709997034	33.7379663268066	5.13155847983933	34.4970709997034	11.3367858779347	53.0470279211993	4.79453718407182	0	11.126902983394	48.5309365476929	0	22.3686608477531	0	97.37	0	4.79453718407182	0	12.5140616938644	33.8791176462588	27.0930354507633	11.3367858779347	47.6817218433109	48.5502426244374	10.3007671249535	28.4211777228003	33.5886552221294	1.36065728117462	17.0066330600442	3.26494698623294	2.47312499258766	2.97854956050147	14.7061423275336	3.81285417763957	-0.212647290191309	7.8544170156812	0.214285714285714	38	1	9	0	0	0	3	1	4	9	1	10	11	0	0	0	4	5.52720000000001	148.3167	5.35163998901907
CHEMBL4460474	COc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1	13.2712049459702	-0.288747926639792	13.2712049459702	0.288747926639792	0.345668334766502	460.946	443.81	460.076074464	158	0	0.260805575884676	-0.496712492381156	0.496712492381156	0.260805575884676	1.0625	1.84375	2.59375	35.4956922925426	10.084064007827	2.19942081860639	-2.02596170724667	2.30609707363371	-2.11618227851505	7.21928704342234	0.102264922645742	1.52646929591749	1411.51205941174	22.0787750224437	16.9499036303658	18.522329157312	15.6016880859736	9.77511300251956	10.9695740564565	6.9851903949108	8.45227505730915	4.9133263383068	6.09890354084004	3.32389113410552	4.3392380362157	-3.68	37495131.5140954	20.2354065777865	8.45206820489479	3.95476730882379	192.609674946577	4.73686295380005	11.4434398281324	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	53.2695611104753	42.4645694792313	16.7829283770514	28.5772559417434	9.53140013787187	44.1930846114435	0	14.7644632643934	0	0	12.4265861452839	89.5793331985907	0	22.6942775945129	10.0536515578064	5.13155847983933	5.74951183328391	22.9377257681672	27.7814405350225	0	0	10.3579886757688	78.9932483931524	5.02263331374133	27.1613863953144	0	69.04	0	4.79453718407182	0	5.90717972935151	21.4115712801261	27.2169702337498	11.3367858779347	30.121178184959	60.6636706846161	15.3994489332546	16.3378028440326	7.89577321573641	7.43833037318599	17.7901503029621	8.7323582883879	3.44438028635145	0.454945281558218	22.509411824234	1.7271391303435	0	1.61862240835165	0.041666666666667	32	1	6	0	0	0	3	2	5	6	1	8	5	0	0	0	5	6.0633	128.1352	4.53313237964589
CHEMBL4442265	COc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2c1	13.453904595545	-0.354493232761665	13.453904595545	0.34951181552868	0.385961152516304	444.491	427.355	444.105625004	158	0	0.260805575939213	-0.496712492381156	0.496712492381156	0.260805575939213	1.0625	1.84375	2.59375	32.1335494419634	10.0819918342164	2.20001921602194	-2.02394010702608	2.30397894215745	-2.1163555055421	7.21928015802313	0.102264485603204	1.52646929591749	1411.51205941174	22.0787750224437	16.9499036303658	17.7664002112936	15.6016880859736	9.77511300251956	10.5916095834473	6.9851903949108	8.01583927683717	4.9133263383068	5.84692722550055	3.32389113410552	4.21324987854596	-4.04	37495131.5140954	19.8958913911476	8.23897315196666	3.83267344512121	186.471944122621	4.73686295380005	17.2606606691783	5.13155847983933	0	5.90717972935151	0	10.1113257880782	14.0561965037672	5.09868180830104	0	29.5358870833196	54.5973036161545	11.7602950633101	28.5772559417434	13.9218151855467	32.5921447212109	0	14.7644632643934	0	0	12.4265861452839	90.3739207258953	0	22.6942775945129	10.0536515578064	9.52197352751415	5.74951183328391	11.3367858779347	27.7814405350225	0	5.8172208410459	10.3579886757688	78.9932483931524	0	27.1613863953144	0	69.04	0	9.18495223174664	0	11.7244005703974	21.9523894580818	21.6535187420528	23.469520014858	30.121178184959	48.5309365476929	15.3994489332546	4.73686295380005	21.2446237989357	1.35676425905277	17.709999751431	7.94836435673647	3.02641781329639	0.019846890066394	20.9241764528972	1.66637524145461	0	1.60343143612943	0.041666666666667	32	1	6	0	0	0	3	2	5	6	1	8	5	0	0	0	5	5.549	123.0832	4.89279003035213
CHEMBL4443827	COc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)sc2c1	13.2303313177123	-0.257356203283783	13.2303313177123	0.257356203283783	0.407975933124574	426.501	408.357	426.115046816	152	0	0.260805575829903	-0.496712492381156	0.496712492381156	0.260805575829903	1	1.74193548387097	2.48387096774194	32.1335493412385	10.0850816711505	2.19707708923797	-2.01994006559112	2.30273458288996	-2.11607871002565	7.21927885869738	0.102264960938963	1.52153501284954	1360.65180202601	21.2085315344407	16.6492894265462	17.465786007474	15.2078412358562	9.67544716349198	10.4919437444197	6.84432277386444	7.8749716557908	4.84289373619261	5.77649462338637	3.31215537364901	4.20151411808944	-3.97	26518883.7538925	19.0208898575069	8.04251673755237	3.78344212916449	182.306408719695	4.73686295380005	11.4434398281324	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	59.8677224256276	30.331835342308	11.7602950633101	28.5772559417434	9.53140013787187	32.5921447212109	0	14.7644632643934	0	0	12.4265861452839	90.623066953311	0	22.6942775945129	10.0536515578064	5.13155847983933	5.74951183328391	11.3367858779347	27.7814405350225	0	0	10.3579886757688	85.059615461614	0	27.1613863953144	0	69.04	0	4.79453718407182	0	5.90717972935151	16.3889379663848	27.2169702337498	11.3367858779347	17.9884440480358	78.8627718900009	10.3007671249535	9.83554476210109	7.93719246257503	1.40439511304726	17.7551260778263	8.1630569220342	3.65571047493302	0.496836273655254	25.0423060342482	1.75332252036617	0	1.62538745464795	0.041666666666667	31	1	6	0	0	0	3	2	5	6	1	7	5	0	0	0	5	5.4099	123.1252	4.75696195131371
CHEMBL2297075	COc1ccc2nc(NCCBr)sc2c1	5.16366433610481	0.873325486058621	5.16366433610481	0.873325486058621	0.877316132241414	287.182	276.094	285.977546072	80	0	0.183321013651596	-0.496712492387329	0.496712492387329	0.183321013651596	1.53333333333333	2.4	3.13333333333333	79.9187297105541	10.3046156410514	2.03305075108362	-1.95832111548702	2.28363317134286	-2.00294733397249	9.08904565464488	0.415244664856471	2.29284696760468	457.619156215416	10.6733621074374	8.28793901937888	10.6904321394213	7.33002980034506	4.5766828258779	6.51464831455203	2.96843212178265	4.79207927326637	1.96632106277802	3.33869657943189	1.26170518021261	2.37981560902442	-0.81	4292.19444353454	10.6993264556348	4.80816728204396	2.4078751891084	100.598860264536	10.0536515578064	5.74951183328391	5.13155847983933	0	0	0	0	4.98397852094721	0	0	27.2667297758841	18.1991012053848	11.874846052974	17.3264181753629	4.73686295380005	42.6149088898088	0	4.98397852094721	0	0	24.3014321982579	18.1991012053848	0	5.74951183328391	10.0536515578064	5.13155847983933	5.74951183328391	27.2667297758841	23.9686221151987	0	0	0	18.1991012053848	0	10.2166206340854	0	34.15	0	0	0	0	0	32.9725370001826	0	18.4465834192123	18.1991012053848	26.2307110229029	4.73686295380005	6.30849993701184	5.01155672348268	4.45665816326531	5.12001598324515	1.01191893424036	0.873325486058621	5.90933909674981	0	0.885869866465105	1.67281580948112	0.3	15	1	3	0	0	0	1	1	2	4	1	5	4	0	0	0	2	3.1117	68.4557	4
CHEMBL2297081	COc1ccc2nc(NCCCBr)sc2c1	5.18236268321225	0.87792425149072	5.18236268321225	0.87792425149072	0.677728834378046	301.209	288.105	299.993196136	86	0	0.183293681233717	-0.496712492387329	0.496712492387329	0.183293681233717	1.5	2.375	3.125	79.9187297259654	10.3044523037261	2.0351738775511	-1.9722718985325	2.28446237463486	-2.00180259513134	9.088875226777	0.41524463888609	2.15823055621274	471.952543960853	11.380468888624	8.99504580056543	11.3975389206079	7.83002980034506	5.0766828258779	7.01464831455203	3.32198551237592	5.14563266385964	2.18223726077857	3.71884809652696	1.36966327921288	2.56989136757196	-0.81	7004.90951851862	11.6688717671291	5.4980675726327	2.65114689364654	106.963802378933	10.0536515578064	5.74951183328391	5.13155847983933	0	0	0	0	4.98397852094721	0	0	27.2667297758841	24.6199228283108	11.874846052974	17.3264181753629	4.73686295380005	42.6149088898088	0	4.98397852094721	0	6.42082162292601	24.3014321982579	18.1991012053848	0	5.74951183328391	10.0536515578064	5.13155847983933	5.74951183328391	27.2667297758841	23.9686221151987	0	0	6.42082162292601	18.1991012053848	0	10.2166206340854	0	34.15	0	0	0	0	0	39.3933586231086	0	18.4465834192123	18.1991012053848	26.2307110229029	4.73686295380005	6.33578140486758	5.0626463713355	4.49648242630386	5.29780195121871	1.02050205498866	0.87792425149072	5.93781517699672	1.09647455278408	0.946633755353993	1.67793805466019	0.363636363636364	16	1	3	0	0	0	1	1	2	4	1	5	5	0	0	0	2	3.5018	73.0727	6.22184874961636
CHEMBL4473911	COc1ccc2nc(Nc3ccnc(Nc4ccc(S(C)(=O)=O)cc4)n3)sc2c1	11.5559621498782	-3.23213261694326	11.5559621498782	0.256344597004476	0.475814487529011	427.511	410.375	427.077281404	148	0	0.228633543263893	-0.496712492381198	0.496712492381198	0.228633543263893	1	1.79310344827586	2.51724137931034	32.2277641094915	10.3015816440452	2.08561143684299	-2.07148012359501	2.30321060660109	-2.0083583467858	7.90305857704964	0.415243191888605	1.51250546193057	1270.75414107858	20.4325106525018	15.5790346615258	17.2120278233813	13.9023293488558	8.52396891837249	11.2318770373585	6.16470402965882	9.21108848632803	4.02479503253415	6.0868661469546	2.59804420670407	4.12974487241359	-3.24	4566670.35929781	19.0927891272262	7.64483506174957	4.43789104574122	171.095115483914	15.3704401618127	11.5673746111189	14.9688116162568	5.94833928098649	0	0	0	18.3857540262234	4.98397852094721	0	11.3367858779347	48.5309365476929	18.139999029808	22.2219016508807	13.154659938129	53.975806461782	0	14.9519355628416	0	4.89548347551778	23.9991439328016	54.727780119306	0	5.74951183328391	15.3704401618127	22.5851468133444	5.74951183328391	11.3367858779347	36.7352992719595	9.8372531364175	0	0	59.6232635948237	0	10.2166206340854	0	106.1	9.8372531364175	8.41779698432894	0	4.89548347551778	22.5851468133444	15.9661324673693	29.7252891983694	31.5057423182754	18.1991012053848	25.5855127708543	4.73686295380005	29.3610458084758	1.49543694803709	13.427964450504	6.94608654985053	1.5539841836901	1.74470106568878	13.8594678407393	2.79632557496409	0	-1.60167908861638	0.105263157894737	29	2	8	0	0	0	2	2	4	9	2	10	6	0	0	0	4	3.9856	114.3212	5.56863623584101
CHEMBL4466801	COc1ccc2nc(Nc3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)sc2c1	11.333739927656	-3.73213261694326	11.333739927656	0.034122374782254	0.426359278373119	428.499	412.371	428.072530372	148	0	0.237547704380267	-0.496712492381198	0.496712492381198	0.237547704380267	1.03448275862069	1.82758620689655	2.55172413793103	32.2331335498028	10.3016652861776	2.08792560604162	-2.07085206777855	2.30306156553798	-2.11406889378677	7.88762014011574	0.415243131009465	1.51250546193057	1272.50597927815	20.4325106525018	15.1563849307155	16.7893780925709	13.9023293488558	8.35142288830414	10.7142389471534	5.93754777102119	8.52961971041514	3.92517553562659	5.78800765623191	2.54052886334795	3.95719884234524	-3.28	4566670.35929781	19.0545644431685	7.62105942010689	4.42173908559814	170.205441577159	15.3704401618127	11.5673746111189	5.13155847983933	15.9716304343941	0	0	0	23.5247277638313	4.98397852094721	0	11.3367858779347	48.5309365476929	11.8842298462966	22.2219016508807	13.154659938129	54.1618444787721	0	14.9519355628416	5.13897373760794	4.89548347551778	17.7433747492902	54.727780119306	0	5.74951183328391	20.5094138994206	22.5851468133444	5.74951183328391	11.3367858779347	30.4795300884481	10.0232911534076	0	0	59.6232635948237	0	10.2166206340854	0	132.12	10.0232911534076	8.41779698432894	0	4.89548347551778	22.5851468133444	15.9661324673693	23.469520014858	31.5057423182754	18.1991012053848	25.5855127708543	9.87583669140799	28.8994768671738	1.48360262851046	13.1445251927058	11.9784727434965	1.48822454650189	1.68563856568878	13.4073486373417	1.60389608003695	0	-2.10785192812255	0.055555555555556	29	4	9	0	0	0	2	2	4	9	3	11	6	0	0	0	4	3.2295	112.5846	5.5185573714977
CHEMBL4455927	COc1ccc2nc(Nc3nc(Nc4ccc(S(C)(=O)=O)cc4)ncc3F)sc2c1	14.2272655686599	-3.28733922851351	14.2272655686599	0.035854408121273	0.456444585751724	445.501	429.373	445.067859592	154	0	0.228839531655228	-0.496712492381198	0.496712492381198	0.228839531655228	1.06666666666667	1.83333333333333	2.53333333333333	32.2277642311805	10.3013260376271	2.11936525193991	-2.08062258500449	2.30964133354043	-2.03228381046188	7.90305930351795	0.415243060250185	1.55822432299609	1324.01493286136	21.3027541405048	15.8796488653454	17.5126420272009	14.3130129513788	8.62961782154377	11.3375259405298	6.28936962673746	9.33575408340667	4.10365432127192	6.16572543569237	2.61624487538842	4.14005101230704	-3.31	6762615.60331213	19.9828020895385	7.84125495187979	4.31159835340336	175.26065088684	15.3704401618127	5.74951183328391	26.6038952351378	5.94833928098649	0	0	0	22.7761690738982	4.98397852094721	0	11.3367858779347	42.4645694792313	11.943155458195	28.4187452224937	17.5450749858038	53.975806461782	0	14.9519355628416	0	4.89548347551778	23.9991439328016	54.4786338918903	0	5.74951183328391	15.3704401618127	26.9755618610192	5.74951183328391	11.3367858779347	36.7352992719595	9.8372531364175	5.8172208410459	0	53.5568965263621	0	10.2166206340854	0	106.1	15.6544739774634	12.8082120320038	0	16.6616855343393	16.5684565878068	22.6692333892098	23.469520014858	25.3088987466624	12.1327341369232	25.5855127708543	4.73686295380005	43.4190549150365	1.33747398507413	12.6922648620266	6.26742914244312	1.31399930084808	0.184415452565861	11.5644210898177	2.17408039590073	0	-1.7031391437128	0.105263157894737	30	2	8	0	0	0	2	2	4	9	2	11	6	0	0	0	4	4.1247	114.2792	5.89619627904404
CHEMBL3912666	COc1ccc2nc(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)ccc2c1	12.916554547745	-3.83893721917779	12.916554547745	0.05038732468296	0.397910339177363	384.413	368.285	384.077992612	138	0	0.266863343253235	-0.496743131948795	0.496743131948795	0.266863343253235	1.14814814814815	1.96296296296296	2.7037037037037	32.2279260529005	10.1849777028982	2.19539484897694	-2.07053410786115	2.24683382860158	-2.14316562963339	7.9101753057039	-0.123630405645616	1.99737902411956	1139.8001064732	19.440946820939	14.2865216044051	15.1030181853328	12.9342200815075	7.85966687977928	9.34283012737367	5.59343479286503	7.48998933527319	3.85188601697483	5.50445171826643	2.47690500858271	3.73307150828436	-3.23	1246969.9730307	18.5577964061956	7.56459914035939	3.96552545688467	155.358575410264	4.73686295380005	5.74951183328391	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	12.1327341369232	54.1040410777621	11.4622443212987	17.5219817344116	23.1564501469781	32.7233779046839	0	10.4640751190684	0	9.92144345418702	7.10979754127753	66.2367752146854	0	5.74951183328391	10.2169595519213	0	5.74951183328391	0	31.6260058006825	14.6317903204893	0	5.563451491697	70.5947671771754	0	16.9789450389149	0	105.59	15.744432865769	13.2123341684008	0	9.92144345418702	16.8296640425972	11.4622443212987	29.7552179103399	43.5079999520472	0	4.98397852094721	9.94411597857734	30.9867258131984	0	15.3810484968215	9.19126909683312	2.49383381238562	-0.054448220263516	14.3850418664067	2.48419097765515	0	-2.28432850970362	0.052631578947369	27	2	7	0	0	0	2	1	3	6	2	8	5	0	0	0	3	2.5948	99.152	6.55284196865778
CHEMBL4641572	COc1ccc2nc3c(cc2c1)C(=O)CC(C(F)(F)F)C3	12.8247472443982	-4.37113570013507	12.8247472443982	0.228001700680272	0.807339180574943	295.26	283.164	295.082013284	110	0	0.392133920351753	-0.496743128982878	0.496743128982878	0.392133920351753	1.23809523809524	2	2.66666666666667	19.4132853764393	9.8468929806834	2.4376165209921	-2.24737944757358	2.36995037271396	-2.31945366961183	6.00950318730252	-0.173740490583276	2.09705760678254	724.665889918038	15.1983061338198	11.1985685037766	11.1985685037766	9.88035996100121	6.45831952355282	6.45831952355282	5.11121686355182	5.11121686355182	3.73571059197655	3.73571059197655	2.58922770745115	2.58922770745115	-2.11	53852.1426905458	13.8540183678852	4.71782570979063	2.45553451245007	118.288210703358	4.73686295380005	5.74951183328391	5.78324494636494	0	0	6.17629851744348	9.77851570501903	0	13.1712451430245	0	0	24.2654682738464	23.7913189520138	24.2383322999036	22.7026452808963	16.686169878446	0	4.98397852094721	5.91790604616139	19.0179417632955	7.10979754127753	35.5228477603919	0	5.74951183328391	4.73686295380005	13.1712451430245	5.74951183328391	0	24.0533195260332	6.42082162292601	5.91790604616139	22.4727382935433	24.2654682738464	0	10.9029249320811	0	39.19	24.2982711328958	17.9657823270963	0	17.6782011094715	16.652436765365	0	7.10979754127753	24.2654682738464	0	4.98397852094721	4.73686295380005	43.5677110365751	0	16.1984260046611	0.686952475434618	1.07654572940287	-1.53039840010078	6.68511290627362	-5.12093957075739	0	1.51992315184415	0.333333333333333	21	0	3	1	0	1	1	1	2	3	0	6	1	0	0	0	3	3.5508	70.4915	6.0783135245164
CHEMBL4642891	COc1ccc2nc3c(cc2c1)C(=O)CC(c1ccccc1)C3	12.5961503999748	0.178076814058957	12.5961503999748	0.178076814058957	0.713454487437539	303.361	286.225	303.125928784	114	0	0.164851021453546	-0.496743128982878	0.496743128982878	0.164851021453546	1.04347826086957	1.8695652173913	2.65217391304348	16.4652972510526	9.81161207779178	2.27171421186798	-2.23348658781141	2.33349710271063	-2.19683168763934	6.01322457464471	0.0963159064669	1.78061415813041	886.787191504846	15.8111903089421	12.951426430697	12.951426430697	11.2415147406675	7.80205641656194	7.80205641656194	5.98028791643507	5.98028791643507	4.54377755429315	4.54377755429315	3.31867938867829	3.31867938867829	-2.68	303281.287442943	13.9470017564558	5.50507832493847	2.4822701581071	134.483756586247	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	30.331835342308	42.1676474346308	17.3704973290878	18.3204262537423	9.53140013787187	16.686169878446	0	4.98397852094721	0	18.7595492920134	7.10979754127753	71.418134594397	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.8770210085897	6.42082162292601	0	33.9540958314017	54.5973036161545	0	10.9029249320811	0	39.19	0	4.79453718407182	0	11.7011509925263	6.42082162292601	34.3306378748364	5.563451491697	7.10979754127753	42.4645694792313	12.1327341369232	9.72084147474726	5.25537534605574	0	17.3370739638448	0.953343621399177	3.79156816134269	1.18184427808977	17.9769892445872	1.36232575900731	0	1.64147962567335	0.2	23	0	3	1	0	1	2	1	3	3	0	3	2	0	0	0	4	4.1561	90.1295	6.14569395819892
CHEMBL2281500	COc1ccc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1	12.3574288815108	-0.13917404912174	12.3574288815108	0.13917404912174	0.655177149285134	368.385	348.225	368.12598836	140	0	0.202798264218886	-0.496738581489114	0.496738581489114	0.202798264218886	0.814814814814815	1.51851851851852	2.11111111111111	16.5302643055928	10.12675446333	2.11910642704076	-2.12342217302408	2.38193014548978	-2.00180452945565	5.79755925921041	0.324054961633141	1.99552544155531	1023.20656758696	19.3885405781318	15.5682918963002	15.5682918963002	13.0875799556187	8.1926304602834	8.1926304602834	5.66711580379562	5.66711580379562	4.08045815151137	4.08045815151137	2.73909229862863	2.73909229862863	-3.41	1353428.3435694	18.383145769225	7.8649632309032	3.74196365824563	156.090731353572	23.3646027522535	17.0927793938006	16.9278140584683	5.74951183328391	0	0	4.79453718407182	0	0	0	6.07602010683388	41.9713069408389	6.06636706846161	33.8254143795749	23.3646027522535	23.1212845697748	0	0	0	0	28.4391901651101	57.9452288973135	0	22.9980473331356	24.3762422071007	0	22.9980473331356	0	28.4391901651101	0	0	11.3236989105714	45.6098905318948	0	23.1212845697748	0	67.13	0	4.79453718407182	0	5.42879039190054	39.7275391081171	5.563451491697	6.06636706846161	58.7903315841627	12.1327341369232	0	23.3646027522535	26.9455460142991	0	12.3574288815108	0.471561065197429	1.16158415564981	2.65035765412833	10.1787489493298	3.51772982804233	0	6.21704345184247	0.190476190476191	27	0	6	0	0	0	2	1	3	6	0	6	6	0	0	0	3	3.9978	104.062	4.53760200210104
CHEMBL4130247	COc1ccc2sc(NC(=O)CCn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)nc2c1	13.0818602722191	-0.489624739195481	13.0818602722191	0.174933434921259	0.304484513324494	490.585	464.377	490.167476312	180	0	0.294541533586096	-0.496684521076721	0.496684521076721	0.294541533586096	1.08571428571429	1.88571428571429	2.68571428571428	32.1335496314961	10.0648408058989	2.26916524079302	-2.25300323108944	2.28935310990681	-2.39554833781444	7.21894538585239	-0.12684975858271	1.29766497086128	1417.52179204028	24.3632320728199	19.451431860642	20.2679284415698	17.0292084409022	11.6919152067433	12.5084117876711	8.58615251524772	9.61680139717408	6.29158544165259	7.24341796213654	4.45996271955119	5.32234668889988	-3.72	149333854.384698	23.042061589564	9.87192807649904	4.76627722542799	206.047309036282	19.5206609364482	5.74951183328391	5.13155847983933	5.90717972935151	11.6904246757164	0	14.3836115522155	4.98397852094721	0	0	29.5358870833196	37.4615660741629	49.2212264128195	22.8898696670599	19.1204745060155	55.1854943290084	0	14.450987899589	0	32.2280428976166	25.516098957109	54.2248645425413	0	5.74951183328391	10.0536515578064	5.13155847983933	5.74951183328391	11.3367858779347	52.2479026577597	16.1338307740562	0	36.0412751674729	48.6614130508444	0	21.1195455661664	0	93.53	11.6904246757164	14.3836115522155	0	12.3280013522775	36.078791022558	40.3820104349445	11.3367858779347	18.2065508437411	47.0316691270226	10.3007671249535	4.73686295380005	8.05736261139312	1.40152167165251	44.6952928518243	4.11639726751036	1.97357287807998	-0.398729757454071	13.0828549564547	4.84568968629781	1.62511541627435	1.60092241796701	0.307692307692308	35	1	8	0	1	1	2	2	4	7	1	9	7	0	1	1	5	4.4836	136.1182	4.81474123470342
CHEMBL4128628	COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)nc2c1	13.07607039978	-0.530205084810479	13.07607039978	0.008983686067019	0.334166804879368	476.558	452.366	476.151826248	174	0	0.294541535742538	-0.496684521076721	0.496684521076721	0.294541535742538	1.08823529411765	1.88235294117647	2.67647058823529	32.1335495661074	10.0648450122285	2.27165891199596	-2.25299149939971	2.28970930835013	-2.39562926592909	7.21894684280572	-0.126832361387508	1.36811498030629	1400.70388559955	23.6561252916334	18.7443250794555	19.5608216603832	16.5292084409022	11.1919152067433	12.0084117876711	8.27065960050616	9.30130848243253	6.0257678247758	6.97760034525975	4.31552361994557	5.17790758929426	-3.72	90043267.313	22.0910515502098	9.2627372442247	4.26093227545141	199.682366921885	19.5206609364482	12.2942682391965	5.13155847983933	5.90717972935151	11.6904246757164	0	14.3836115522155	4.98397852094721	0	0	29.5358870833196	37.4615660741629	36.2556483839809	22.8898696670599	19.1204745060155	55.1854943290084	0	14.450987899589	0	25.8072212746906	25.516098957109	54.2248645425413	0	5.74951183328391	10.0536515578064	5.13155847983933	5.74951183328391	11.3367858779347	52.2479026577597	16.1338307740562	0	29.6204535445468	48.6614130508444	0	21.1195455661664	0	93.53	11.6904246757164	14.3836115522155	0	12.4519361352641	34.9202588311102	34.9957862204797	11.3367858779347	28.840017559994	36.3982024107697	10.3007671249535	4.73686295380005	7.87178905017866	1.37663017808182	44.8280287677491	3.99358117609852	1.79417408621188	-0.575693069063439	12.8858650794807	4.51907827702504	1.21256784797722	1.59397860626047	0.28	34	1	8	0	1	1	2	2	4	7	1	9	6	0	1	1	5	4.0935	131.5012	5.3767507096021
CHEMBL4128255	COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)NC4CC4)c4ccccc43)nc2c1	12.7380239183215	-0.606705238061694	12.7380239183215	0.016583601033006	0.333429425540153	448.504	428.344	448.12052612	162	0	0.29219041484097	-0.496684521076721	0.496684521076721	0.29219041484097	1.1875	2	2.78125	32.1335494343611	10.0967845297757	2.28344794687164	-2.0455173634806	2.28953716236794	-2.32100030563077	7.21894395373725	-0.117119709256514	1.36787062116554	1369.10225237214	22.2419117292603	17.2531414095855	18.0696379905132	15.5123716884966	10.1910245924822	11.00752117341	7.66553411182872	8.69618299375509	5.30704672069101	6.25887924117496	3.56064105337309	4.42302502272178	-3.72	31703569.1707413	20.1976612939137	8.0827764030452	3.94111591695502	186.742511206497	19.9375398096041	12.2942682391965	5.13155847983933	5.90717972935151	11.6904246757164	0	14.3836115522155	4.98397852094721	0	0	29.5358870833196	31.0407444512369	29.2079764013037	22.8898696670599	19.1204745060155	55.1854943290084	0	14.8678667727449	0	25.4282404809126	12.4265861452839	54.2248645425413	0	5.74951183328391	15.3704401618127	5.13155847983933	5.74951183328391	11.3367858779347	40.300320944232	16.1338307740562	0	23.1996319216208	48.6614130508444	0	21.1195455661664	0	102.32	11.6904246757164	14.3836115522155	0	18.493776964412	27.3474467369013	23.0582638799374	11.3367858779347	30.0064748976052	30.331835342308	15.6175557289599	4.73686295380005	7.82515511767047	1.36963985899734	42.1790657441406	6.67105508985285	1.73936326064708	-0.779862553060516	12.8797534643671	3.37625991457974	-0.016583601033006	1.58948703717174	0.217391304347826	32	2	8	1	0	1	2	2	4	7	2	9	7	1	0	1	5	3.3596	122.2349	5.0268721464003
CHEMBL4127243	COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)Nc4ccccc4)c4cc(Br)ccc43)nc2c1	13.0563316431662	-0.755017785302812	13.0563316431662	0.064520789606017	0.201738866413884	563.433	544.281	562.031038188	180	0	0.296347122500764	-0.496684521076721	0.496684521076721	0.296347122500764	1.02777777777778	1.83333333333333	2.61111111111111	79.918731383201	10.0940788482543	2.22744209140465	-2.04900324331955	2.29472164616247	-2.22513642079272	9.10303040335754	-0.116309248853494	1.38944890927073	1627.60249164845	25.233475560823	18.9489431277905	21.3514362478329	17.4062185386139	10.8462023185102	12.4556971689953	7.88227019880777	9.82859460952582	5.48068559219113	6.92576975139212	3.81396923019298	5.03743845999915	-4.02	196665659.621003	23.7093129003482	9.92020764119483	4.85964680380715	217.578157828542	19.9375398096041	12.2942682391965	5.13155847983933	5.90717972935151	11.6904246757164	0	14.3836115522155	4.98397852094721	0	0	45.4658309812689	42.4645694792313	33.3262413626717	22.8898696670599	19.1204745060155	76.8028245016413	0	9.55107816873857	0	6.54475640591258	17.7433747492902	82.9630523322202	0	5.74951183328391	15.3704401618127	10.8189447545229	5.74951183328391	27.2667297758841	34.2584801150841	16.1338307740562	0	10.3579886757688	77.3996008405232	0	21.1195455661664	0	102.32	11.6904246757164	14.3836115522155	0	18.0153876269611	27.4713815198879	14.6893401499178	17.5336294495478	54.1414666683002	24.2654682738464	31.5474996269092	4.73686295380005	8.54245646041083	4.77635663940471	43.0652753674671	6.46550082061034	2.10619204234299	-1.07543114520902	19.6491732408006	1.53453168824922	-0.064520789606017	1.58379900886265	0.076923076923077	36	2	8	0	0	0	3	2	5	7	2	10	7	0	0	0	5	5.4822	143.8419	4.86646109162978
CHEMBL4126148	COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)Nc4ccccc4)c4ccccc43)nc2c1	12.9603376900294	-0.742168201024656	12.9603376900294	0.048269844783644	0.257094521379124	484.537	464.377	484.12052612	174	0	0.296347116759458	-0.496684521076721	0.496684521076721	0.296347116759458	0.971428571428571	1.74285714285714	2.54285714285714	32.1335496228328	10.0945179828657	2.22253772190925	-2.04612909802844	2.28892077212599	-2.22505575899131	7.21895337665877	-0.116309207076515	1.36333405224355	1572.64968043906	24.3632320728199	18.6483289239709	19.4648255048986	17.0123716884965	10.7465364794826	11.5630330604104	7.73794825406745	8.76859713599382	5.4261356294759	6.37796814995985	3.79137362520684	4.65375759455553	-4.5	140362994.197916	22.3000420079815	9.3956965003431	4.61867915739351	203.7106102229	19.9375398096041	12.2942682391965	5.13155847983933	5.90717972935151	11.6904246757164	0	14.3836115522155	4.98397852094721	0	0	47.7349882887044	30.331835342308	28.8535218468393	22.8898696670599	19.1204745060155	60.872880603692	0	9.55107816873857	0	6.54475640591258	17.7433747492902	84.5566998848494	0	5.74951183328391	15.3704401618127	10.8189447545229	5.74951183328391	11.3367858779347	34.2584801150841	16.1338307740562	0	10.3579886757688	78.9932483931524	0	21.1195455661664	0	102.32	11.6904246757164	14.3836115522155	0	18.0153876269611	27.4713815198879	10.2166206340854	11.3367858779347	66.4046773083748	24.2654682738464	15.6175557289599	4.73686295380005	7.80004001584885	1.35896646340636	42.8329955250702	6.49787183923384	2.16412652181787	-1.03214311513012	21.4658003580729	1.54203168824922	-0.048269844783644	1.58524721488116	0.076923076923077	35	2	8	0	0	0	3	2	5	7	2	9	7	0	0	0	5	4.7197	136.1419	6.44249279809434
CHEMBL1271075	COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1	12.6627619312528	-0.21909226949631	12.6627619312528	0.21909226949631	0.465703269088304	423.925	405.781	423.080825496	146	0	0.26334283751774	-0.496744483437657	0.496744483437657	0.26334283751774	1.17241379310345	1.96551724137931	2.72413793103448	35.4956921334311	10.1089994795449	2.17469382071955	-2.04535267301252	2.34244549722854	-2.22099424875742	7.20784223814764	0.095556363517275	1.59008679716982	1188.61444944707	20.3801044096945	15.6078826821732	17.1803082091194	14.0460451933078	8.91014063179232	10.1046016857293	6.43516577514158	7.87067232237634	4.53186647424269	5.89782500484187	2.97390787486991	4.10997119265493	-3.09	5554691.48323822	19.2361734643027	8.10769789952803	4.0368883183598	176.650180094961	15.7873190349686	15.4570554466058	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	11.3367858779347	35.8664081640789	41.9616539024667	22.5170654258157	18.4911118108096	9.53140013787187	44.7489124062877	0	10.3007671249535	0	6.54475640591258	12.8434650184397	76.1269026837557	0	17.0068913198294	15.7873190349686	5.68738627468356	5.74951183328391	22.9377257681672	18.0009557915762	6.54475640591258	0	15.2351358694701	60.6636706846161	5.02263331374133	21.4740001206308	0	77.24	0	4.79453718407182	0	5.90717972935151	22.1319231880388	32.7869634456117	11.3367858779347	19.2425316782008	48.5309365476929	5.31678860400633	27.055448842142	5.28296662371227	7.18184896582902	18.5478126639051	4.33716814453801	9.37590607772551	0.542349117901448	18.8184460098628	0	0.395015863237087	1.62959764439981	0.090909090909091	29	3	5	0	0	0	2	2	4	5	2	7	5	0	0	0	4	5.1375	118.6426	5.13076828026902
CHEMBL1915463	COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1	12.875067146496	-4.49257471486013	12.875067146496	0.040473270510258	0.210499089234651	553.57	531.394	553.150778604	200	0	0.415985524399859	-0.496744472198044	0.496744472198044	0.415985524399859	1.07692307692308	1.92307692307692	2.74358974358974	32.133460159171	10.0835204637437	2.30076758653939	-2.11203473914998	2.34678750414543	-2.32464785887521	7.14711033268046	-0.137100174336866	1.25007307424982	1616.71457010938	27.4072021471899	20.4899094650677	21.3064060459954	18.8130129513788	11.7100980523531	12.589750863608	8.24828354039665	9.12129969943819	5.64492720967939	6.40152804890927	3.87678895318831	4.59077882797744	-4.65	785010781.633817	25.9769214620705	10.9914899588939	5.92937588669161	224.266124007289	20.687228765819	11.4434398281324	4.96087292277203	5.94833928098649	0	12.2074130297815	4.40069460626179	19.7464727469135	13.1712451430245	11.3367858779347	18.1991012053848	36.3982024107697	42.1141004918978	24.0611050226715	22.7026452808963	33.9644988687149	0	24.6694187731098	0	6.17629851744348	30.8328875611153	77.9345050215436	0	28.3947473095263	20.687228765819	29.6015078827663	5.74951183328391	11.3367858779347	45.5830550345442	6.17629851744348	0	5.563451491697	72.3710535298466	0	27.6061083990144	0	105.47	17.7708645214785	17.9657823270963	0	18.7768990865087	17.3917791091189	34.0449145410892	23.469520014858	19.3730081813522	40.2430692221872	25.9183228539134	9.72084147474726	45.9617912973078	1.50747916351489	26.6496538957597	9.98450727535814	2.26655230735713	1.0544443417846	13.2040034510986	-0.943260506135466	0.455727021342049	1.6091017526125	0.153846153846154	39	3	9	0	0	0	2	3	5	8	3	13	8	0	0	0	5	5.7808	143.0381	5.60730304674033
CHEMBL4281891	COc1cccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)c1	11.0735943626942	-0.015355780767754	11.0735943626942	0.015355780767754	0.55807082603597	379.416	358.248	379.153206152	144	0	0.161296316945279	-0.49668631027039	0.49668631027039	0.161296316945279	1.10714285714286	1.96428571428571	2.71428571428571	16.514476291197	10.1497448899338	2.08447207014967	-2.09849044659184	2.28920989588746	-1.98231984478752	5.91098859609766	-0.112126263835613	1.7018735797797	994.820704912272	19.9325106525018	15.9552434214381	15.9552434214381	13.5840499957686	8.63939398616694	8.63939398616694	5.99888421890515	5.99888421890515	3.93242661310974	3.93242661310974	2.51607888996178	2.51607888996178	-3.61	2856242.92529046	19.1599099452768	8.85470909442537	4.76021882712623	162.708076095094	14.2105888614001	18.0503217926453	17.2822686129328	0	0	0	4.79453718407182	4.68180293514519	0	5.09868180830104	23.422139339412	42.8286770720679	6.06636706846161	26.1038249288517	19.005126045472	11.8592650531988	0	14.9938698391011	0	13.5306191642035	14.2195950825551	65.9948126442237	0	22.9359217745353	14.2105888614001	0	17.2485354998517	0	34.9967098680211	11.4014191485847	0	18.1811166862361	54.7374331576782	0	11.7634063815174	0	75.47	0	4.79453718407182	0	12.3901269108779	17.1929516614163	17.0003495996645	12.9997573065245	37.2406287646088	36.3982024107697	10.3120669039559	14.2105888614001	18.1057971092293	0	11.0735943626942	8.27316001250043	2.36674671168178	1.88625877627944	12.9961851598071	5.03349349052726	1.74291980240854	3.18851124153868	0.190476190476191	28	0	7	0	0	0	2	1	3	7	0	7	8	0	0	0	3	3.4657	104.952	4.50086300546262
CHEMBL2237334	COc1cccc(/C=C(\C(=O)O)c2ccccc2)c1OC	11.5180381550768	-0.994376889644746	11.5180381550768	0.196438019652306	0.675613413191218	284.311	268.183	284.104858992	108	0	0.335817878050664	-0.492845922498948	0.492845922498948	0.335817878050664	1	1.71428571428571	2.28571428571429	16.5081971122669	10.0209253885126	2.13333537362409	-2.10777319276926	2.32921433826395	-2.00065258884912	6.20399317962073	-0.12980136686165	2.56533989851927	659.745255109902	15.2422762081898	11.8681108895982	11.8681108895982	10.1682337577966	6.38452662194238	6.38452662194238	4.31193910021676	4.31193910021676	3.04844229014181	3.04844229014181	2.06741220228641	2.06741220228641	-2.75	61746.2112397082	14.6547900151796	6.61054421768708	3.22857250641316	122.806451176613	14.5802533024408	0	11.4990236665678	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4645694792313	17.7058386669925	5.563451491697	19.7926996126243	19.3747904865126	17.618429924855	0	0	0	0	14.2195950825551	59.6578395310869	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	25.2954277653476	4.79453718407182	0	11.126902983394	48.5309365476929	0	11.6491246369032	0	55.76	5.96930528795185	9.90106457891253	0	5.57310453006927	22.6259266499618	0	7.10979754127753	55.6503871273427	6.06636706846161	0	9.4737259076001	10.5442998866213	0	11.5180381550768	9.43774037855883	1.48160100151172	0.073893088099438	14.2938109935332	1.58236111111111	0	3.06825538548753	0.117647058823529	21	1	4	0	0	0	2	0	2	3	1	4	5	0	0	0	2	3.329	81.4948000000001	5.4089353929735
CHEMBL492977	COc1cccc(/C=C/C(=O)/C=C(O)/C=C/c2cccc(OC)c2)c1	11.8846908945065	-0.309618396741413	11.8846908945065	0.122118396741412	0.461222730503482	336.387	316.227	336.13615912	128	0	0.181838065921912	-0.507819387793225	0.507819387793225	0.181838065921912	0.88	1.4	1.92	16.467605617781	10.1422807933839	1.96667462057417	-1.99705896221005	2.14817290697065	-1.88821924677331	6.02092428698327	-0.110015216801259	2.01042516423464	816.15069167374	18.070703332936	14.1775119663567	14.1775119663567	12.1008867481742	7.69392769870088	7.69392769870088	5.19146684274954	5.19146684274954	3.36432473417872	3.36432473417872	2.0923207876605	2.0923207876605	-3.27	414435.78908064	18.0742156232937	9.12985024996241	6.02927774036376	146.887013569831	14.5802533024408	17.258188538224	5.78324494636494	0	0	0	4.79453718407182	0	0	0	36.4175084875142	47.5444114709082	6.07602010683388	14.2195950825551	19.3747904865126	17.9352851600327	0	0	0	0	14.2195950825551	83.6450647232447	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	25.1093674237607	4.79453718407182	0	11.126902983394	72.5181617398507	0	12.1520402136678	0	55.76	0	9.90106457891253	0	11.5424098180211	5.74951183328391	22.9524349235118	12.1520402136678	26.3716352962228	48.5309365476929	0	9.4737259076001	10.2613807537662	0	11.8846908945065	9.85510934930803	1.70017049046894	1.01004951589811	14.7245727821597	7.38650443008037	0	3.17752178381221	0.095238095238095	25	1	4	0	0	0	2	0	2	4	1	4	7	0	0	0	2	4.4414	99.7748	4.39794000867204
CHEMBL463787	COc1cccc(/C=C/C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)c1	12.1227606135047	-0.402682644484662	12.1227606135047	0.017258075693547	0.819231034375152	326.436	300.228	326.188194692	128	0	0.178166862322127	-0.49674585411021	0.49674585411021	0.178166862322127	1.29166666666667	2	2.70833333333333	16.4653150811814	9.71423595679936	2.30331859973101	-2.34944238439637	2.4033042975055	-2.26708622737886	6.01852500568944	-0.109906230256559	2.11839230884965	692.790337674472	17.7422762081898	14.8740761615074	14.8740761615074	11.3305356852488	8.26790669641868	8.26790669641868	6.88069387988918	6.88069387988918	4.6446859116093	4.6446859116093	3.06360161579166	3.06360161579166	-2.13	181757.239738096	18.2121555916992	7.62638586575486	4.45091392963928	143.900195667111	9.84339034864076	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	38.1322487499722	66.1748058173659	0	13.2137639290258	14.6379275327126	11.8592650531988	0	0	5.41499046939678	39.7168212326722	7.10979754127753	59.2031891461836	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	24.1035362702315	4.79453718407182	5.41499046939678	39.1763063366209	53.6397376544866	0	6.07602010683388	0	46.53	6.1039663877483	9.90106457891253	0	11.1982354157617	0	35.3008156309715	0	25.3378578617792	37.265225580371	13.8474743993812	4.73686295380005	5.17065664628227	0	12.1227606135047	10.0444470129237	2.92382549989693	0.68782166126322	7.54938669662592	8.05054617021525	6.24904787802786	1.61817448792682	0.380952380952381	24	1	3	1	0	1	1	0	1	3	1	3	5	0	0	0	2	4.3311	97.8968	5.18708664335714
CHEMBL3263413	COc1cccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)c1	13.4722846218898	-0.430038991491912	13.4722846218898	0.249072489392656	0.296384018204563	507.539	478.307	507.189316888	194	0	0.247985163766292	-0.496745854079233	0.496745854079233	0.247985163766292	0.675675675675676	1.24324324324324	1.78378378378378	16.5316749574368	10.0051162156645	2.21590942563066	-2.16198497671618	2.40454273469361	-2.11407891396299	6.11447505410197	-0.111413524314694	1.97121717588909	1290.52456704957	26.9490185104468	21.5394890156072	21.5394890156072	17.8788036157035	11.123934788966	11.123934788966	7.60165264459544	7.60165264459544	5.44681708889489	5.44681708889489	3.65868886663996	3.65868886663996	-4.66	148761987.013747	26.9362676160727	12.3457322212045	6.13011012871724	215.059587404144	33.7379663268066	5.74951183328391	28.7812922795006	11.6566915626354	0	0	9.58907436814364	0	0	0	12.1327341369232	48.0376740093005	17.2029230902279	48.3461715223488	38.0102520909439	23.4538310572339	0	0	0	0	47.9755738516715	71.2973111296178	0	34.4970709997034	33.7379663268066	5.68738627468356	34.4970709997034	0	54.3492099233816	4.79453718407182	0	21.4848916591628	54.6069566545268	0	6.07602010683388	0	101.55	5.90717972935151	9.58907436814364	0	34.0965578710103	22.9980473331356	5.563451491697	53.7577419501448	31.3849188534962	18.1991012053848	5.31678860400633	28.4211777228003	32.1718634544768	0	26.2115947609705	2.76151851153429	1.58261452992926	1.46157174297045	13.422196401263	3.01474222836919	0	8.87389837048646	0.214285714285714	37	1	9	0	0	0	3	0	3	8	1	9	11	0	0	0	3	4.62110000000001	139.7342	4.87614835903291
CHEMBL3263401	COc1cccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)c1	13.2596882500077	-0.385643677810885	13.2596882500077	0.296918723019497	0.33666703241847	477.513	450.297	477.178752204	182	0	0.247983363215833	-0.496745854079233	0.496745854079233	0.247983363215833	0.714285714285714	1.4	2	16.5305269120411	10.0108636233598	2.19181365666694	-2.14366565171256	2.38694357762641	-2.10511914932957	6.10926882365749	-0.111413519327531	1.87334361382922	1225.02233572232	25.3716682412572	20.2085909943329	20.2085909943329	16.9301152107198	10.5948956866036	10.5948956866036	7.2574001201675	7.2574001201675	5.16740418615336	5.16740418615336	3.41725212439843	3.41725212439843	-4.46	60463073.2669586	25.1683600081447	11.6019870392454	5.91593480052501	203.58110006024	29.0011033730066	11.4990236665678	17.2822686129328	11.6566915626354	0	0	9.58907436814364	0	0	0	12.1327341369232	54.1040410777621	17.2029230902279	41.2363739810712	33.2733891371439	23.4538310572339	0	0	0	0	40.865776310394	77.3636781980794	0	28.7475591664195	29.0011033730066	5.68738627468356	28.7475591664195	0	47.2394123821041	4.79453718407182	0	21.4848916591628	60.6733237229884	0	6.07602010683388	0	92.32	0	9.58907436814364	0	11.6904246757164	45.5618484244971	5.563451491697	34.515210271944	49.5840200588811	18.1991012053848	5.31678860400633	23.6843147690002	26.5697918067691	0	25.8401855584006	2.76679628931207	1.82952784772552	1.5245652937986	15.2435642077724	3.05272999291946	0	7.50617233663565	0.185185185185185	35	1	8	0	0	0	3	0	3	7	1	8	10	0	0	0	3	4.6125	133.1822	5.32790214206428
CHEMBL1094988	COc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1	12.1519214537667	-0.280469576719576	12.1519214537667	0.280469576719576	0.780934883449067	343.379	322.211	343.141972772	132	0	0.247884408206032	-0.496745854079233	0.496745854079233	0.247884408206032	0.92	1.6	2.16	16.5302403015191	10.1675087158104	2.13370137382622	-2.13704472371971	2.39403975843854	-2.08151056770185	6.01866740814192	-0.111394190906054	2.15261593351744	745.154923410741	18.2338400397525	14.6600436058363	14.6600436058363	12.1044167080243	7.54036523396324	7.54036523396324	5.01321322310547	5.01321322310547	3.45321754272075	3.45321754272075	2.25428279063713	2.25428279063713	-3.15	401880.018617325	18.1924483717901	8.63210560326146	4.6652198725144	146.519054295832	24.2642404192065	5.74951183328391	11.4990236665678	11.6566915626354	0	0	4.79453718407182	0	0	0	12.1327341369232	23.7722057354541	23.8961405184407	28.4391901651101	23.741988999272	17.6705861108689	0	0	0	0	33.7559787691165	48.0376740093005	0	22.9980473331356	24.2642404192065	5.68738627468356	22.9980473331356	0	34.3463698944616	4.79453718407182	0	5.563451491697	42.4742225176035	0	6.07602010683388	0	66.02	0	4.79453718407182	0	5.90717972935151	22.9359217745353	11.3129633249809	27.4054127306665	25.3185517850346	24.2654682738464	5.31678860400633	18.9474518152002	20.9480479308781	0	12.1519214537667	2.76896974993701	1.39739283380427	1.84912080192196	10.7452036270395	3.14662580309902	0	6.15938446622013	0.210526315789474	25	1	6	0	0	0	2	0	2	5	1	6	7	0	0	0	2	3.3729	96.7557	5.67778070526608
CHEMBL1586994	COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1	11.6842678413958	-0.043685279667422	11.6842678413958	0.043685279667422	0.644207577172657	227.263	214.159	227.094628656	86	0	0.201495019162772	-0.496745854110131	0.496745854110131	0.201495019162772	1.29411764705882	2.17647058823529	2.88235294117647	16.4652884469506	10.1461222097191	2.00314581945661	-1.99160112678325	2.13465505672753	-1.92892970579736	6.05023887182502	0.103906012102375	2.12031401702113	526.915055172966	12.0875756698105	9.51264900363436	9.51264900363436	8.29202499788427	5.2925643243529	5.2925643243529	3.55799429105462	3.55799429105462	2.38436349480439	2.38436349480439	1.49048545075456	1.49048545075456	-2.29	12860.0496071407	11.2030226037574	5.16378745505114	2.84411459928917	99.7428905015281	9.72084147474726	5.74951183328391	0	5.78324494636494	0	0	4.79453718407182	0	0	0	18.2087542437571	35.9049398723773	6.19684357161308	12.803725536126	9.53140013787187	11.8592650531988	0	4.98397852094721	0	0	7.10979754127753	59.9284455757621	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	17.8770210085897	0	0	16.0519166706173	48.6710660892166	0	6.07602010683388	0	42.09	0	4.79453718407182	0	5.78324494636494	5.69392799484846	11.3129633249809	0	37.5914154634816	24.2654682738464	4.98397852094721	4.73686295380005	5.10890416351726	0	14.5545216836735	0	1.52166874002688	0.733604156168641	11.0894085149492	5.04059387335181	0	1.61796553497942	0.071428571428572	17	1	3	0	0	0	1	1	2	2	1	3	4	0	0	0	2	2.9194	67.1512	4.61978875828839
CHEMBL3422545	COc1cccc(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1OC	11.4092091273382	-0.974547193877551	11.4092091273382	0.110427322054983	0.522375996625344	444.656	400.304	444.323959888	180	0	0.167402548832598	-0.492845927439721	0.492845927439721	0.167402548832598	1.09375	1.8125	2.46875	16.5082006394994	9.44775930462388	2.57246212001592	-2.61163224115495	2.62622874115836	-2.57298555322337	5.62438618977604	-0.171333767758468	1.78526944670076	822.721320186456	23.7862462825598	21.2021231245609	21.2021231245609	14.8610857536324	12.2120696869509	12.2120696869509	11.6609025433959	11.6609025433959	8.75633268124594	8.75633268124594	7.09779596110877	7.09779596110877	-1.52	6427161.15027054	25.1094893105875	9.02257233744413	4.86621642403785	194.574422260385	19.6867806972815	0	11.4990236665678	0	0	0	0	0	0	0	51.4768075725889	81.1045642365153	5.563451491697	25.4216967045224	19.6867806972815	6.07602010683388	0	0	22.6657930311163	90.7665389809026	14.2195950825551	29.8385728039157	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	35.6347514942039	0	22.6657930311163	85.1278888506322	24.2751213122187	0	6.07602010683388	0	58.92	11.2021016219674	10.2130547896814	0	11.3328965155582	29.252741805052	24.825916360475	19.262464868778	14.2195950825551	44.1986158184339	20.7712115990719	9.4737259076001	10.9035667978119	0	0	22.6180936464236	-0.364558542510885	2.1375420182068	5.73474938635958	10.7844252947665	11.1036042195417	3.24924384606749	0.714285714285714	32	2	4	2	0	2	1	0	1	4	2	4	7	2	0	2	3	6.24180000000001	131.0146	5.53760200210104
CHEMBL513589	COc1cccc(/C=C/c2ccc(C(=O)NO)o2)c1O	11.1031478037088	-0.727891137809067	11.1031478037088	0.012023914504073	0.587807889395104	275.26	262.156	275.079372516	104	0	0.309821111004483	-0.503841331597876	0.503841331597876	0.309821111004483	1.3	2.1	2.8	16.4766765968479	10.1421108492961	2.08621595708921	-2.04322424568839	2.30169934980058	-2.17020883603772	5.90445356211412	0.067549661810164	2.21266245977536	644.763862018554	14.5351694270032	10.6606239467189	10.6606239467189	9.65139700539098	5.73734260779376	5.73734260779376	3.8743829179806	3.8743829179806	2.6294041292256	2.6294041292256	1.6299610420272	1.6299610420272	-2.73	46097.5106960585	13.6958928215669	5.94093968441191	2.80919173209982	114.420427532069	14.2605412856941	5.76024741887444	17.2592710854423	0	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	12.1327341369232	30.3511414190526	5.563451491697	7.10979754127753	24.2623314945432	18.0592199430193	0	5.4800965981212	0	0	7.10979754127753	47.4157816717539	0	11.4990236665678	10.2169595519213	0	11.4990236665678	0	23.330757690247	0	0	21.8784835135177	34.7489862793614	0	12.1520402136678	0	91.93	5.90717972935151	9.90106457891253	0	11.5097592521583	17.0732107438553	0	18.6562612078603	36.4175084875142	0	0	14.3612669156307	10.1825286157979	0	11.1031478037088	18.3692142800471	2.02917370207955	0.055356196733362	8.08516243743697	3.20829837490552	0	1.46711858929079	0.071428571428572	20	3	6	0	0	0	1	1	2	5	3	6	4	0	0	0	2	2.2832	71.5475	4.45432185020797
CHEMBL2414394	COc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)c1	12.4465023429617	-0.636947336932681	12.4465023429617	0.112626953674032	0.35355995390565	472.629	436.341	472.272593012	184	0	0.259168410785683	-0.496745852794507	0.496745852794507	0.259168410785683	1.2	1.97142857142857	2.68571428571428	16.4653318991768	9.47456845732823	2.58602873264164	-2.56849565373121	2.67255598693798	-2.49272570087468	5.98152033045549	-0.113899845677215	1.60959215016818	1188.22717943107	24.9574546788841	21.0115242013194	21.0115242013194	16.7067110035962	12.8820902528626	12.8820902528626	11.4885057072733	11.4885057072733	9.84245495975326	9.84245495975326	8.0984448400859	8.0984448400859	-2.84	79771213.1093868	23.8810872033832	8.67512383933525	3.74077024208822	207.899651614574	15.5770578258029	17.3918376761454	0	0	5.90717972935151	0	4.79453718407182	0	5.26189155473849	0	43.7053532800415	102.371845126519	0	13.2137639290258	14.6379275327126	11.9831998361854	5.26189155473849	0	34.3173665544399	64.8971921476116	7.10979754127753	58.1973579926544	0	11.8187331460762	10.4705304309622	0	5.74951183328391	0	24.227471053218	4.79453718407182	39.9148119448085	64.3566772515603	52.6339065009574	0	6.07602010683388	0	96.34	5.90717972935151	15.162956133651	0	22.5070518566111	17.7537181384842	67.4049237456015	5.57310453006927	7.10979754127753	24.2654682738464	32.0687359258413	10.4705304309622	5.41505912899962	0	12.4465023429617	20.2904623437339	10.0999690458263	1.52786481242225	10.0534427169991	10.8526300006628	4.66182642797452	1.6522431804199	0.533333333333333	35	3	5	4	0	4	1	0	1	4	2	5	3	3	0	3	5	5.31768	135.8972	4.85542579239038
CHEMBL2414380	COc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)c1	12.5107283489459	-0.64849779044742	12.5107283489459	0.023702695343989	0.233623239904504	514.666	476.362	514.283157696	200	0	0.302410545841559	-0.496745852794507	0.496745852794507	0.302410545841559	1.13157894736842	1.89473684210526	2.57894736842105	16.5421893665672	9.47441482203062	2.58810611662381	-2.56962738255634	2.67364026022484	-2.49531243658677	5.98159400573593	-0.148161152161921	1.55074205137321	1300.52040713247	27.2419117292603	22.8808071867471	22.8808071867471	18.1005578537136	13.7678419139748	13.7678419139748	12.0661234229315	12.0661234229315	10.1558832047901	10.1558832047901	8.41955197789508	8.41955197789508	-3.33	299410175.442178	26.284016447714	9.76322719006477	4.2632740247698	225.110369420722	15.2073933847623	23.4958040638937	0	0	5.90717972935151	5.96930528795185	9.58907436814364	0	5.26189155473849	0	43.7053532800415	95.9510235035926	13.3445588226166	7.10979754127753	19.0628002757437	17.9525051241372	5.26189155473849	0	34.3173665544399	71.8209293473022	7.10979754127753	58.1973579926544	0	11.8187331460762	10.4705304309622	0	5.74951183328391	0	25.0902489463292	14.3259373219437	39.9148119448085	71.2804144512509	52.6339065009574	0	6.07602010683388	0	102.41	5.90717972935151	14.8509659228821	0	28.476357144563	17.7537181384842	67.4049237456015	12.4968417297599	7.10979754127753	24.2654682738464	32.0687359258413	15.2073933847623	11.0186766309133	0	24.0928444985928	10.0413918874246	9.99669267040287	1.20586782270756	10.0336868361351	10.9862580272958	6.14351818400273	1.64773010919195	0.53125	38	2	6	4	0	4	1	0	1	5	1	6	4	3	0	3	5	5.88848000000001	145.4444	4.88773023158273
CHEMBL3633341	COc1cccc(C(=O)C2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3NC2c2ccco2)c1	13.6351807141626	-0.562272470461504	13.6351807141626	0.086679675543312	0.347542848350304	508.556	484.364	508.141655488	186	0	0.210591926483909	-0.496743621221408	0.496743621221408	0.210591926483909	0.972222222222222	1.75	2.38888888888889	32.1666859840946	10.0116803130679	2.39613675206981	-2.31088566406448	2.43515376289116	-2.3843352914298	8.00175259630311	0.097678360662257	1.56547729432435	1362.20969701412	25.233475560823	20.0502317808328	20.8667283617605	17.5707432032131	10.9820689698243	11.8617217810792	7.81245448444252	8.92117290387957	5.82197204604458	7.03718999637461	4.0747576784346	5.20861524944231	-4.12	262473274.052106	23.6139167222837	9.8595157476981	4.10887647465225	211.0314713342	28.7903941493639	22.8015381112885	23.1066731109327	10.9059483151046	0	0	4.79453718407182	4.67610244089541	0	10.1973636166021	23.8946190863143	36.3982024107697	11.126902983394	34.7023531607492	28.1591399363254	17.5451298957561	0	14.8734660574975	0	16.4482153409508	33.8649815622205	66.1177984539034	0	34.3859033228325	24.3732432123106	0	22.9980473331356	11.7618849493911	54.3458391989547	0	0	22.1600769237912	64.367686962206	0	11.3878559896969	0	109.87	11.2917788591301	4.79453718407182	0	5.78324494636494	50.8660387152247	0	11.7618849493911	81.8430250808759	6.06636706846161	15.6231550137125	23.3646027522535	29.1971169508929	1.31210380448476	13.6351807141626	8.72342966031684	4.60922083058533	3.09487494860875	13.7962879232873	1.5799115983757	0	6.21854023595249	0.24	36	1	10	0	1	1	2	2	4	11	1	11	8	0	0	0	5	4.2145	132.8932	4.07252697900472
CHEMBL1689727	COc1cccc(C(=O)N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1OC	13.2647009639749	-0.038465046257254	13.2647009639749	0.038465046257254	0.539744595233075	459.55	430.318	459.227039788	176	0	0.25731007219717	-0.492842130608356	0.492842130608356	0.25731007219717	1.02941176470588	1.85294117647059	2.58823529411765	16.5084346590397	10.1279056026415	2.24383252244652	-2.23148648888466	2.31323246245449	-2.35074506789161	5.97454255538267	0.075661553885703	1.39714390998074	1165.92435409716	23.9156383156272	19.6067127399038	19.6067127399038	16.6220547982293	11.3328187318995	11.3328187318995	8.28459014047635	8.28459014047635	6.12916573110784	6.12916573110784	4.29066826410198	4.29066826410198	-3.83	63079394.0826731	23.332282461723	10.8590135236293	5.21127954125662	199.493763105948	18.9407352862419	0	11.4990236665678	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	18.1991012053848	36.2497413884695	45.4653820070885	43.4369674483543	14.2682630916719	5.90717972935151	5.26189155473849	19.3508976304395	0	19.5103344347512	40.3986207062054	77.3730155955483	0	17.5682449793601	9.4737259076001	0	11.4990236665678	0	65.6566980659964	13.0895128118252	11.3311128675308	33.5996412769373	54.9887331256089	0	0	0	83.62	0	4.79453718407182	0	5.90717972935151	42.2601958676995	37.3124703272092	0	26.3523292194783	47.7559087195361	20.5202092123813	14.7356174623386	12.9571877869797	0	21.8752386871074	8.99488612362789	3.42810946481763	0.992212293472119	15.1703853615831	4.6355249328976	4.48632698570854	3.12679503047267	0.346153846153846	34	0	8	0	1	1	2	1	3	7	0	8	7	0	1	1	4	3.16838	127.8295	4.09691001300806
CHEMBL2391410	COc1cccc(C(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1	12.7746519904258	-0.272816541740152	12.7746519904258	0.121647526422058	0.442718348594888	392.44	376.312	392.094311372	140	0	0.255314373901893	-0.506109816969316	0.506109816969316	0.255314373901893	1.14285714285714	1.96428571428571	2.71428571428571	32.1665994407699	10.0716039066447	2.15788199702999	-2.13348255627949	2.41186643196791	-2.12000630378484	7.9888966008249	0.102181048672695	1.74414014548187	1145.62201184862	19.5098609216914	14.8398883497877	15.6563849307154	13.6521983431904	8.38803078756102	9.20452736848875	5.8952210403687	6.92586992229507	4.16085709066805	5.08201610300299	2.82200877492685	3.61191468380901	-3.52	4156553.69383013	17.8720405789363	7.61265973357805	3.49454520755303	164.316323534185	15.1601789526471	17.8263437413324	5.15643648182071	0	5.90717972935151	0	9.89321899237286	4.98397852094721	5.09868180830104	0	30.331835342308	36.0273532232376	16.3358999206266	17.6926672914789	14.6379275327126	34.1288993823558	0	15.1813421375493	0	10.0519199573385	12.4265861452839	66.488075182616	0	11.4990236665678	10.0536515578064	5.68738627468356	11.4990236665678	11.7618849493911	33.304846803019	0	0	10.3579886757688	70.9765436482575	0	10.7724484289296	0	100.13	0	9.90106457891253	0	11.6566915626354	32.4384937714677	5.3862242144648	18.0892050241557	43.5079999520472	18.1991012053848	20.4981307415556	4.73686295380005	5.18631123497396	1.22838874599427	17.4007964068657	22.0852054632007	1.05942497060553	0.450477380180213	15.974915687494	1.39474699803035	0	1.55306644598859	0.05	28	3	7	0	0	0	3	1	4	6	3	8	5	0	0	0	4	4.0756	107.0657	4.37540854087315
CHEMBL2261269	COc1cccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(Cl)c(Cl)c2)c1	13.0194473576468	-0.419794308669971	13.0194473576468	0.276658320735701	0.636647689142992	422.337	405.201	421.041853144	140	0	0.255293269591071	-0.496756357886286	0.496756357886286	0.255293269591071	1.18518518518519	1.96296296296296	2.66666666666667	35.4982629232494	9.94449801483248	2.29792021150541	-2.30177894072245	2.30542613590621	-2.45331543060993	7.79802249423914	-0.112820032131073	1.94972153908334	946.302048429793	19.5516772849483	14.5994759709271	16.9278304438917	12.8842491507593	8.07401167971183	9.23818891619415	5.92977572013067	7.15242426407575	4.1183672525064	5.07730973405815	2.83826943600534	3.40730485674966	-2.28	1064367.87897468	19.4807165907706	8.16696400519091	4.34986558230254	172.237624521967	20.687228765819	5.74951183328391	5.11243688472476	0	5.90717972935151	0	4.79453718407182	0	0	0	35.3346139173882	55.0368974767424	11.3844255877394	28.7700095279774	9.53140013787187	52.1267561122716	0	10.6335772080127	0	12.9655780288386	12.4265861452839	69.343431441536	0	5.74951183328391	20.687228765819	5.68738627468356	5.74951183328391	35.4197532235117	18.1294141553538	4.79453718407182	0	18.5290295205356	53.7347133223564	10.0452666274827	0	0	62.39	6.04184082914796	4.79453718407182	0	5.90717972935151	37.8647454633	5.563451491697	0	25.3088987466624	31.1892054735371	15.950365812019	40.1566161773118	5.29506466812865	17.2447920800255	13.0194473576468	10.253525949663	2.593645037233	0.418383633195142	11.9919547522051	0	1.80958864358501	1.59582010054003	0.157894736842105	27	3	5	0	1	1	2	0	2	3	3	8	4	0	0	0	3	4.4335	112.3961	4.8399999311187
CHEMBL2261265	COc1cccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(F)c(Cl)c2)c1	13.3505308795464	-0.550308003892545	13.3505308795464	0.065815549156097	0.672857554285553	405.882	388.746	405.071403684	140	0	0.255293282152839	-0.496756357886286	0.496756357886286	0.255293282152839	1.2962962962963	2.07407407407407	2.77777777777778	35.4956923622025	9.94447649234847	2.29811372328998	-2.30171034705854	2.29866508573255	-2.45333121191305	7.79802063792451	-0.112821384304017	1.94972153908334	948.302048429793	19.5516772849483	14.5994759709271	16.1719014978732	12.8842491507593	8.07401167971183	8.86022444318492	5.92977572013067	6.74522413733514	4.1183672525064	4.62792691698469	2.83826943600534	3.28975630535579	-2.64	1064367.87897468	19.1307567220302	7.93705226051207	4.2024629403797	166.099893698011	20.687228765819	11.5667326743298	5.11243688472476	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	23.7336740271557	55.0368974767424	11.3844255877394	23.7473762142361	13.9218151855467	40.525816222039	0	10.6335772080127	0	12.9655780288386	12.4265861452839	70.1380189688406	0	5.74951183328391	20.687228765819	10.0778013223584	5.74951183328391	23.8188133332792	18.1294141553538	4.79453718407182	5.8172208410459	18.5290295205356	53.7347133223564	5.02263331374133	0	0	62.39	11.8590616701939	9.18495223174664	0	10.9298130430928	27.8194788358173	5.563451491697	18.1991012053848	14.0335347409682	24.2654682738464	15.950365812019	28.5556762870793	18.6225843708178	11.0380262630686	12.9586834687579	9.18157091917133	2.29042572996277	-0.238295622901988	10.9114373968399	0	1.77069975469612	1.57597883069876	0.157894736842105	27	3	5	0	1	1	2	0	2	3	3	8	4	0	0	0	3	3.9192	107.3441	4.62999996578596
CHEMBL2336683	COc1cccc(CN(C)Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1	13.1782650325726	-0.142837798983216	13.1782650325726	0.126488013516332	0.473509407015069	411.461	390.293	411.158291532	154	0	0.196191990099427	-0.496757086814482	0.496757086814482	0.196191990099427	0.903225806451613	1.67741935483871	2.45161290322581	16.4653247155466	9.83322240878521	2.31351920522484	-2.17123575761765	2.31390968885701	-2.2078231786049	6.31100492205871	0.097998375212283	1.45850041156304	1339.10727159843	21.5348049480737	17.3068883166609	17.3068883166609	15.0460451933078	10.0640113071383	10.0640113071383	7.79339744306148	7.79339744306148	5.6023768639459	5.6023768639459	4.18189592968076	4.18189592968076	-3.77	18514594.4995192	19.208800854577	7.48508782574083	3.30791526573749	179.036309097969	9.72084147474726	11.5739163312838	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	36.3982024107697	36.8765917482206	23.2351108810036	30.2514068741196	14.3259373219437	22.5998913279624	0	14.8678667727449	0	13.0895128118252	14.1574695239547	94.3053326411011	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	40.5918261894295	13.0895128118252	0	43.2307363246285	60.6636706846161	0	11.0334014352325	0	75.29	0	9.58907436814364	0	11.5664898927299	39.8319638079331	23.6821242288934	0	43.5079999520472	25.246773188062	20.9342338412065	4.73686295380005	5.29468265710094	0	36.19714471397	0	4.17532871840987	1.29792374250149	18.417923389962	0	1.2882253908476	3.66210472054139	0.16	31	1	6	1	0	1	3	1	4	5	1	6	5	0	0	0	5	3.9789	117.5657	4.7281583934635
CHEMBL3577566	COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)c1	13.5398178147391	-0.248136680845378	13.5398178147391	0.118030376114515	0.297226797573688	517.585	490.369	517.200156344	194	0	0.28224362135924	-0.496687379119632	0.496687379119632	0.28224362135924	0.897435897435897	1.64102564102564	2.35897435897436	16.482685985416	10.1402710032037	2.32205928952205	-2.18742225553951	2.29954065706468	-2.32147378261969	6.32804151518567	-0.117775734852933	1.31860566491606	1542.86760160124	27.1916591975661	21.6268319794552	21.6268319794552	18.9955349360909	12.4371428721799	12.4371428721799	8.94496842617291	8.94496842617291	6.09261253740774	6.09261253740774	4.0876394335886	4.0876394335886	-5.17	921888214.486521	25.4783371740613	11.4787712243452	6.04792224897801	226.581941465921	14.7905145116064	23.0316827653809	6.60688196451292	0	11.814359458703	0	14.4889840989941	4.99240473263567	0	0	66.2271221763131	54.9614112089912	17.3172048348422	12.7971838159611	19.0628002757437	35.1007719006613	0	0	4.99240473263567	6.92373719969062	23.9333778406473	125.515633951994	0	11.4990236665678	19.6904242424569	11.3747725493671	11.4990236665678	0	31.3666587502507	9.58907436814364	6.92373719969062	16.690354475091	113.817684209539	0	6.07602010683388	0	80.23	0	9.58907436814364	0	18.4212414232159	28.7190690400645	22.3777407497746	0	36.2848285843467	91.8528761581532	5.31678860400633	14.4661306402358	10.9975809973721	0	32.0645191989054	2.80808796060437	4.41059325248869	1.24127996770312	31.61601352011	1.73544138066688	1.87024408940214	1.58957296608064	0.09375	39	1	7	0	1	1	4	0	4	5	1	7	8	0	0	0	5	5.85562	153.1817	6.06550154875643
CHEMBL2336674	COc1cccc(N2CCN(Cc3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)CC2)c1	13.2584556542501	-0.126941154959317	13.2584556542501	0.113968178243365	0.448374753016627	452.514	428.322	452.184840628	170	0	0.196191990099427	-0.496687832638048	0.496687832638048	0.196191990099427	0.882352941176471	1.64705882352941	2.41176470588235	16.4653696044826	9.83322197508676	2.31613786235994	-2.35352994083135	2.31620023310508	-2.45622873137181	6.31105845981227	0.097998232584401	1.2234179046423	1433.09681811737	23.233475560823	18.8754222557205	18.8754222557205	16.6185248383792	11.4355344168456	11.4355344168456	8.73425397756937	8.73425397756937	6.76018549843766	6.76018549843766	4.97100614093639	4.97100614093639	-3.97	119950236.626043	20.6238209319217	8.11054385832718	3.36350420778333	196.520195843437	14.6207512055977	11.5739163312838	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	30.331835342308	24.2654682738464	54.6231334418865	30.2514068741196	14.3259373219437	28.287277602646	0	14.8678667727449	0	6.54475640591258	38.1887328957783	88.741881149404	0	5.74951183328391	9.63677268465053	5.68738627468356	5.74951183328391	0	59.7231798304026	6.54475640591258	0	37.6672848329315	60.6636706846161	0	11.0334014352325	0	78.53	0	9.58907436814364	0	11.5664898927299	39.8319638079331	43.4403282296177	0	37.4416328835856	18.1991012053848	26.9165321195714	9.72084147474726	5.35324997434467	0	39.0615037617535	0	4.32305643506185	1.42439381418902	18.7075207558562	0	4.27933320666986	1.68427538545813	0.222222222222222	34	1	7	1	1	2	3	1	4	6	1	7	4	0	1	1	6	3.6691	129.8847	4.8153085691824
CHEMBL3578235	COc1cccc(Nc2n[nH]c3c2Cc2cc(OC)ccc2-3)c1	5.31092017497088	0.815003330737458	5.31092017497088	0.815003330737458	0.602768417414769	307.353	290.217	307.132076784	116	0	0.155876352606642	-0.496756991199894	0.496756991199894	0.155876352606642	1.04347826086957	1.8695652173913	2.69565217391304	16.4675898165556	10.1021980711317	2.24511956137601	-2.06680106027162	2.40354773485163	-1.95066386315621	5.79836280191237	0.414206940040953	1.65758187875106	870.45330002862	15.8111903089421	13.0122688419416	13.0122688419416	11.2795195431282	7.4384663248366	7.4384663248366	5.48257706065172	5.48257706065172	4.14858527996182	4.14858527996182	2.97865312701405	2.97865312701405	-2.95	388014.7380519	13.6950139045083	5.35322084004477	2.30179012865235	133.808801334273	14.7905145116064	11.4990236665678	5.81786277783503	0	0	0	5.09868180830104	0	5.09868180830104	0	6.06636706846161	35.895286834005	29.3014779494652	19.9135230774035	9.4737259076001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	19.5363836865614	53.5914724626253	0	22.7564031531133	14.7905145116064	11.5052490525186	11.4990236665678	0	24.4169586991571	6.42082162292601	0	11.126902983394	42.4645694792313	0	11.2573794865455	0	59.17	0	0	0	0	0	35.1190223368609	16.690354475091	14.2195950825551	30.331835342308	27.6468863575316	9.4737259076001	10.5716774205725	0	0	10.9348815035273	5.64351229843789	2.54425061226919	13.9511845365633	0.837964773872512	0	3.34986218809059	0.166666666666667	23	2	5	1	0	1	2	1	3	4	2	5	4	0	0	0	4	3.7417	89.6584	8.32790214206428
CHEMBL3818017	COc1cccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)c1	5.22293341706887	0.502446512555639	5.22293341706887	0.502446512555639	0.514400746727516	332.367	316.239	332.138559132	124	0	0.228634608798692	-0.496687731101681	0.496687731101681	0.228634608798692	1	1.92	2.84	16.465327115682	10.2125323045771	2.03220605558753	-2.09080619937784	2.22156068386451	-2.00079010824037	5.82227414903766	0.414792472338484	1.53705252272481	1013.06248559174	17.0622671644987	13.52339176886	13.52339176886	12.2971576333333	7.7432820854715	7.7432820854715	5.41947570799805	5.41947570799805	3.69406822321474	3.69406822321474	2.48682052948778	2.48682052948778	-3.61	1046989.68360496	14.9493267863798	6.48199202382469	3.34703550065548	143.642025706738	15.3704401618127	11.5673746111189	0	5.94833928098649	0	0	5.09868180830104	4.98397852094721	10.0826603292482	0	6.06636706846161	36.3982024107697	29.0242074039066	18.8233418305069	4.73686295380005	34.0438995402697	0	20.1653206584965	0	0	17.7433747492902	60.924623690919	0	5.74951183328391	15.3704401618127	23.1409746081887	5.74951183328391	0	27.275118199774	0	0	0	60.924623690919	0	10.9029249320811	0	87.75	0	0	0	0	11.7662020588215	28.0272093147321	0	19.5034846845037	48.5309365476929	30.7988978665092	4.73686295380005	5.22293341706887	0	8.74437465881414	14.4446923216944	2.78228257129141	1.97090504543156	15.3750080371366	3.49055996519252	0	1.63591065003722	0.055555555555556	25	3	7	0	0	0	2	2	4	6	3	7	5	0	0	0	4	3.8487	97.6851	5.87289520163519
CHEMBL4638461	COc1cccc(Nc2nnc(Cl)c(Nc3cc(OC)c(OC)c(OC)c3)n2)c1	6.16907637048119	0.106429594986143	6.16907637048119	0.106429594986143	0.561732224856297	417.853	397.693	417.1203818	152	0	0.248766789861928	-0.496687731074639	0.496687731074639	0.248766789861928	0.793103448275862	1.51724137931034	2.13793103448276	35.4956972375776	10.2211751793007	2.15098955036649	-2.15005214622288	2.40455455746846	-2.04320703651672	6.31282345433758	0.324482856539812	1.88559983514437	977.078671354212	20.8027541405048	16.3167000365023	17.0726289825208	14.0707432032131	8.45896691371288	8.83693138672211	5.67079785789759	6.0288109453479	3.89897386548068	4.15357330380768	2.56538510488577	2.69268482404927	-3.46	3567647.7441678	20.2787946706158	9.15512028694468	4.69346467339133	172.489929012581	29.5810290232129	5.74951183328391	22.4699962612956	11.6978511142704	0	0	0	0	4.98397852094721	10.1973636166021	17.6673069586941	12.1327341369232	29.573873754752	28.4391901651101	18.9474518152002	34.7419144984212	0	15.1813421375493	0	0	39.0727673731228	41.5513122276625	0	22.9980473331356	29.5810290232129	23.1409746081887	22.9980473331356	11.6009398902325	43.6205323026594	0	0	0	36.3982024107697	5.15310981689279	0	0	99.65	0	0	0	11.1014490978793	34.5032963856542	5.68738627468356	21.3293926238326	19.2425316782008	24.2654682738464	25.8149193455619	30.5483917054327	21.2652147757319	6.16907637048119	4.39045201877047	14.179112911566	1.36244328549704	2.72583169492626	10.8096553077081	0	0	6.20932474643016	0.210526315789474	29	2	9	0	0	0	2	1	3	9	2	10	8	0	0	0	3	4.0466	110.4944	4.94846160948467
CHEMBL3422541	COc1cccc(OC)c1/C=C/[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	11.4171968243731	-0.990642124905519	11.4171968243731	0.106314242607307	0.522375996625344	444.656	400.304	444.323959888	180	0	0.12930091571038	-0.49599165308943	0.49599165308943	0.12930091571038	1.0625	1.6875	2.28125	16.4766364405046	9.44775907557857	2.57248262132855	-2.61163147870654	2.62624042772595	-2.57298532981667	5.64534206717583	-0.171333526435016	1.80238500384379	800.471320186456	23.7862462825598	21.2021231245609	21.2021231245609	14.8610857536324	12.2120696869509	12.2120696869509	11.6543625016084	11.6543625016084	8.77598305173556	8.77598305173556	7.09226562277541	7.09226562277541	-1.52	6439303.05061159	25.1094893105875	9.02257233744413	4.86621642403785	194.574422260385	19.6867806972815	11.4990236665678	0	0	0	0	0	0	0	0	39.3344203972934	93.2469514118108	0	30.9851481962194	19.6867806972815	6.07602010683388	0	0	22.6657930311163	90.7665389809026	14.2195950825551	29.8385728039157	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	35.6347514942039	0	22.6657930311163	85.1278888506322	24.2751213122187	0	6.07602010683388	0	58.92	11.2021016219674	10.2130547896814	0	11.3328965155582	29.252741805052	31.246737983401	12.841643245852	14.2195950825551	44.1986158184339	20.7712115990719	9.4737259076001	10.9628916669791	0	0	22.6536130737432	-0.441686430129239	2.22140022372075	5.67158930197367	10.7303479359266	11.0943224821247	3.27418841232798	0.714285714285714	32	2	4	2	0	2	1	0	1	4	2	4	7	2	0	2	3	6.24180000000001	131.0146	5.39794000867204
CHEMBL230252	COc1cccc(OC)c1/C=N/NC(=O)Cc1csc2nc(-c3ccc(Br)cc3)cn12	12.4458360793047	-0.232679180053819	12.4458360793047	0.177120391366423	0.299463205906995	499.39	480.238	498.036123568	158	0	0.245543961740105	-0.495930113744895	0.495930113744895	0.245543961740105	1.19354838709677	1.90322580645161	2.58064516129032	79.9187313040695	10.1608734973809	2.12710688764002	-2.08515883927965	2.26527464869751	-2.20089885124488	9.10300091438715	-0.119978102015721	1.46800540634346	1225.36996856832	21.7943179720676	16.8332078944474	19.2357010144898	15.0840499957686	9.330625752873	11.0032768336852	6.55881619506495	8.31104461631778	4.61387116857888	6.03126568567238	3.09622952565026	4.23347999064689	-3.17	16037300.1433492	21.0769372340908	9.31808233791094	4.62100146386683	191.01995460458	9.4737259076001	11.4990236665678	4.96087292277203	5.90717972935151	0	0	9.19523179033362	10.4097699180576	5.10140752573972	11.3367858779347	34.1290451033342	24.2654682738464	27.3070053444569	38.1123967715618	14.2682630916719	44.3493830075429	0	14.8104645243194	5.10140752573972	6.42082162292601	14.2195950825551	69.7715748236881	0	22.7564031531133	14.8995173047105	0	11.4990236665678	27.2667297758841	35.7260485186509	11.2153588069978	0	11.2573794865455	63.6156028628824	0	16.2182524093175	0	77.22	0	4.79453718407182	0	12.3280013522775	17.0624751582648	26.3848999199984	17.5513864574701	26.3523292194783	46.3094362906488	31.4411213417467	9.4737259076001	13.6110527961738	4.93822328150518	17.939588153143	6.00072022320323	5.94622940534314	0.981725628700035	13.3888627275869	3.63771510611972	0	3.13921601155835	0.136363636363636	31	1	7	0	0	0	2	2	4	7	1	9	7	0	0	0	4	4.5353	125.1917	4.86999996220074
CHEMBL25554	COc1cccc(OC)c1OCCNCC1COc2ccccc2O1	5.90147377606027	-0.017872679936172	5.90147377606027	0.017872679936172	0.742132726920006	345.395	322.211	345.157622836	134	0	0.2030759768646	-0.492715196385417	0.492715196385417	0.2030759768646	1	1.72	2.44	16.5728377788304	10.2409693052821	2.19551685521032	-2.26191017474456	2.36161413950258	-2.39212494539162	5.50580998632294	0.089651410287986	1.42853034126962	669.014711545143	17.4849168953091	14.4884707305825	14.4884707305825	12.3131930479395	8.24514040383272	8.24514040383272	5.54184214184786	5.54184214184786	3.84738024167052	3.84738024167052	2.61142332080369	2.61142332080369	-2.6	678900.364903324	17.2304219295888	8.48367626886145	4.27600076450976	147.154849303951	29.0011033730066	19.3177303167741	22.9980473331356	5.74951183328391	0	0	0	0	0	0	18.1991012053848	24.2654682738464	13.0895128118252	14.2195950825551	23.6843147690002	0	0	5.31678860400633	0	6.1039663877483	40.522871823406	42.4645694792313	0	28.7475591664195	29.0011033730066	0	28.7475591664195	0	46.6268382111544	0	0	0	42.4645694792313	0	0	0	58.18	0	0	0	6.1039663877483	43.5518122407027	11.4990236665678	0	14.2195950825551	42.4645694792313	5.31678860400633	23.6843147690002	28.0290343632089	0	0	3.31949074074074	0	3.50122970650235	13.2456607332342	-0.017872679936172	2.37059763160187	3.21852617131484	0.368421052631579	25	1	6	0	1	1	2	0	2	6	1	6	8	0	0	0	3	2.5122	94.2637000000001	4.19003647828599
CHEMBL493284	COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1	6.50791938574226	-0.594695063736491	6.50791938574226	0.035789819014026	0.471854163617915	449.547	418.299	449.220223092	174	0	0.203075976840198	-0.492715196385417	0.492715196385417	0.203075976840198	0.848484848484848	1.45454545454545	1.96969696969697	16.592414391755	9.85726813956269	2.40010612958816	-2.40819101971259	2.37514700893602	-2.48170196985109	5.50596971123738	-0.175151664444565	1.29738981849863	924.158256736327	22.9346643636149	19.1596791269068	19.1596791269068	16.2643167649823	11.1772617196452	11.1772617196452	7.84732610329032	7.84732610329032	5.79798493817558	5.79798493817558	4.0405519621369	4.0405519621369	-3.06	46135170.164404	23.1100912295137	11.186267336818	5.30200621409832	194.941827738808	29.0011033730066	12.2079327754966	11.4990236665678	5.74951183328391	0	0	0	0	0	0	66.7300377530777	23.2596371203172	13.0895128118252	33.5373253993292	23.6843147690002	0	0	5.31678860400633	0	11.705017198732	47.129753787919	89.989674873395	0	17.2485354998517	19.5273774654065	0	17.2485354998517	0	53.2337201756673	15.0747767185838	0	11.126902983394	78.8627718900009	0	0	0	58.18	5.60105081098369	0	0	6.1039663877483	50.1586942052156	11.126902983394	0	14.2195950825551	54.5973036161545	29.5822568778528	23.6843147690002	29.4249395899032	0	0	3.39557689279415	1.6030176464663	1.90750995397869	26.126737657564	-0.035789819014026	2.7621000712868	3.23257467368752	0.333333333333333	33	1	6	0	1	1	3	0	3	6	1	6	10	0	1	1	4	4.0314	127.2667	4.70114692359029
CHEMBL493697	COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1	6.71573303531953	-0.630567804301345	6.71573303531953	0.09725949021584	0.471854163617915	449.547	418.299	449.220223092	174	0	0.203075976840198	-0.492715196385417	0.492715196385417	0.203075976840198	0.848484848484848	1.45454545454545	2.03030303030303	16.5937024496946	9.85551104439871	2.40909395979827	-2.41728765945194	2.37950970623955	-2.49250416963047	5.50598906891935	-0.18257969757329	1.37121580491189	934.158256736327	22.9346643636149	19.1596791269068	19.1596791269068	16.2643167649823	11.1772617196452	11.1772617196452	7.85829714475593	7.85829714475593	5.73698070421151	5.73698070421151	4.1191790013764	4.1191790013764	-3.06	45395894.1686694	23.1100912295137	11.186267336818	5.30200621409832	194.941827738808	29.0011033730066	12.2079327754966	11.4990236665678	5.74951183328391	0	0	0	0	0	0	66.7300377530777	23.2596371203172	13.0895128118252	33.5373253993292	23.6843147690002	0	0	5.31678860400633	0	11.705017198732	47.129753787919	89.989674873395	0	17.2485354998517	19.5273774654065	0	17.2485354998517	0	53.2337201756673	15.0747767185838	0	11.126902983394	78.8627718900009	0	0	0	58.18	5.60105081098369	0	0	6.1039663877483	50.1586942052156	11.126902983394	0	14.2195950825551	54.5973036161545	29.5822568778528	23.6843147690002	29.4848706112429	0	0	3.4293857867221	1.54998958903001	1.89950112079587	26.1429515263479	-0.09725949021584	2.77305238145297	3.23417514129073	0.333333333333333	33	1	6	0	1	1	3	0	3	6	1	6	10	0	1	1	4	4.0314	127.2667	4.60032627851896
CHEMBL493042	COc1cccc(OC)c1OCCNC[C@@H]1COC[C@@H](c2ccccc2)O1	6.14202933161582	-0.013110116878606	6.14202933161582	0.013110116878606	0.682390394648471	373.449	346.233	373.188922964	146	0	0.203075976840198	-0.492715196385417	0.492715196385417	0.203075976840198	0.962962962962963	1.7037037037037	2.40740740740741	16.583445068517	10.0995243342165	2.23451283041211	-2.30310677225308	2.36071276286129	-2.39470099251	5.50539651768906	-0.137868345596908	1.41740060652647	671.976251615007	18.8991304576822	15.8502780501483	15.8502780501483	13.3131930479395	9.14152626675119	9.14152626675119	6.23911751134322	6.23911751134322	4.3809004237592	4.3809004237592	3.01467414685099	3.01467414685099	-2.28	1891815.32333736	19.4807165907705	10.1571509269681	5.35330371105187	159.884733532744	29.0011033730066	12.7108483522612	11.4990236665678	5.74951183328391	0	0	0	0	0	0	36.3982024107697	17.6961856286202	13.0895128118252	33.5373253993292	23.6843147690002	0	0	5.31678860400633	0	12.2079327754966	47.129753787919	54.0943880393899	0	17.2485354998517	19.5273774654065	0	17.2485354998517	0	53.2337201756673	9.4737259076001	0	11.6674178794453	48.5309365476929	0	0	0	58.18	0	0	0	12.2079327754966	50.1586942052156	5.563451491697	0	14.2195950825551	36.3982024107697	17.4495227409296	23.6843147690002	28.3579439431872	0	0	3.36069830246914	1.14703795592494	1.92946747179008	15.7404537938939	0.00518027952687	3.06347862583349	3.22907296070778	0.428571428571429	27	1	6	0	1	1	2	0	2	6	1	6	9	0	1	1	3	2.8289	102.7857	3.95078197732982
CHEMBL492834	COc1cccc(OC)c1OCCNC[C@@H]1CO[C@H](c2ccccc2)CO1	5.93421568203855	0.017401540195794	5.93421568203855	0.017401540195794	0.682390394648471	373.449	346.233	373.188922964	146	0	0.203075976840198	-0.492715196385417	0.492715196385417	0.203075976840198	0.925925925925926	1.66666666666667	2.2962962962963	16.5828065540888	10.1023670562882	2.22603839474325	-2.29596802604352	2.36061999166571	-2.3924664951451	5.50539318741073	-0.133081961939694	1.35876216694433	663.976251615007	18.8991304576822	15.8502780501483	15.8502780501483	13.3131930479395	9.14152626675119	9.14152626675119	6.23224393595666	6.23224393595666	4.41781846068138	4.41781846068138	2.96892729756226	2.96892729756226	-2.28	1909593.32180228	19.4807165907705	10.1571509269681	5.35330371105187	159.884733532744	29.0011033730066	12.7108483522612	11.4990236665678	5.74951183328391	0	0	0	0	0	0	36.3982024107697	17.6961856286202	13.0895128118252	33.5373253993292	23.6843147690002	0	0	5.31678860400633	0	12.2079327754966	47.129753787919	54.0943880393899	0	17.2485354998517	19.5273774654065	0	17.2485354998517	0	53.2337201756673	9.4737259076001	0	11.6674178794453	48.5309365476929	0	0	0	58.18	0	0	0	12.2079327754966	50.1586942052156	5.563451491697	0	14.2195950825551	36.3982024107697	17.4495227409296	23.6843147690002	28.3277317926124	0	0	3.34328459624591	1.15561561436065	1.93322952365681	15.7321940544431	0.064401309239214	3.04868932292588	3.22818711984942	0.428571428571429	27	1	6	0	1	1	2	0	2	6	1	6	9	0	1	1	3	2.8289	102.7857	3.70114692359029
CHEMBL2323950	COc1cccc2c1-c1[nH]nc(Nc3ccccc3)c1C2	5.47325624636907	0.868584892290249	5.47325624636907	0.868584892290249	0.599589024532509	277.327	262.207	277.1215121	104	0	0.155877108696065	-0.49604302257919	0.49604302257919	0.155877108696065	1.0952380952381	1.95238095238095	2.76190476190476	16.4658849234973	10.094531276384	2.26784293930224	-2.05807996402121	2.43582492841571	-1.93961984962619	5.83017268430743	0.415930056840093	1.75317453951831	793.049836340988	14.2338400397525	11.6813708206674	11.6813708206674	10.3645046429557	6.92139335076155	6.92139335076155	5.08796583140655	5.08796583140655	3.85332400537801	3.85332400537801	2.87386343582653	2.87386343582653	-2.75	160945.230384453	12.0260553633218	4.6644	1.8754492330168	122.330313990369	10.0536515578064	5.74951183328391	5.81786277783503	0	0	0	5.09868180830104	0	5.09868180830104	0	30.331835342308	23.7625526970818	23.2351108810036	12.803725536126	4.73686295380005	11.5052490525186	0	10.1973636166021	0	6.42082162292601	12.4265861452839	59.6578395310869	0	17.0068913198294	10.0536515578064	11.5052490525186	5.74951183328391	0	17.3071611578796	6.42082162292601	0	11.126902983394	48.5309365476929	0	11.2573794865455	0	49.94	0	0	0	0	0	34.932961995274	11.126902983394	7.10979754127753	42.4645694792313	21.58051928907	4.73686295380005	5.47325624636907	0	0	10.9340169123205	5.68673949672462	1.77371682623667	16.2288587122687	0.868584892290249	0	1.70149358045687	0.117647058823529	21	2	4	1	0	1	2	1	3	3	2	4	3	0	0	0	4	3.7331	83.1064	5.49485002168009
CHEMBL417	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	13.6430570574891	-2.24073714256389	13.6430570574891	0.017252414459305	0.235262581685656	543.525	514.293	543.174060748	208	0	0.201631281450129	-0.506847954704432	0.506847954704432	0.201631281450129	1.15384615384615	1.84615384615385	2.48717948717949	16.6933323237703	9.71557470248895	2.49737367942067	-2.41800275309542	2.52109466243067	-2.52547664906698	6.31053285766057	-0.246857507746317	1.68626320997017	1376.51874096545	28.3860223880891	21.2101372677358	21.2101372677358	18.4277771172378	12.411801735393	12.411801735393	10.1599330605187	10.1599330605187	7.80528042264082	7.80528042264082	5.75025857269819	5.75025857269819	-3.39	374870204.070754	27.1872629387475	9.66246275911854	4.11177282511851	222.081397027567	45.4768933127659	29.4564682753483	17.8565166220651	5.78324494636494	0	0	14.3836115522155	0	0	0	12.1327341369232	12.9901042681522	41.994660173017	42.1120511796134	54.1268373878191	17.3497348390948	0	0	5.73366747716219	62.4310196011804	13.7166795057905	51.5798101555668	0	17.2485354998517	10.4705304309622	0	17.2485354998517	0	86.7399024640523	20.6890847145979	0	68.8391301516166	18.1991012053848	0	0	0	206.07	95.6690042321333	39.916248526419	0	34.4241394229979	0	0	25.3088987466624	6.92373719969062	0	0	19.9442563385623	16.9922199149076	0	39.7390820742444	53.6921316500762	2.37374168488957	-3.77470474788025	3.63515611968848	-5.12279984754557	0.559654649281741	1.3221851690046	0.444444444444444	39	7	12	2	1	3	2	0	2	12	6	12	5	0	1	1	5	0.001299999999999	131.7544	5.24412514432751
CHEMBL359744	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl	13.6430570574891	-2.24073714256389	13.6430570574891	0	0.227431563302685	579.986	549.746	579.15073846	216	0	0.201631281450129	-0.506847954704432	0.506847954704432	0.201631281450129	1.15	1.825	2.45	35.4530019409036	9.71557470182526	2.49738361433424	-2.41800283184681	2.52110802383307	-2.52547668532753	6.31055770345828	-0.24685753715414	3.6979929453624E-06	1383.26517822532	28.3860223880891	21.6183855581997	22.4348821391274	18.4277771172378	12.411801735393	12.411801735393	10.1599330605187	10.1599330605187	7.80528042264082	7.80528042264082	5.75025857269819	5.75025857269819	-3.1	374870204.070754	29.8723557012833	10.7088685127632	4.45340711369408	234.234490280117	45.4768933127659	29.4564682753483	17.8565166220651	5.78324494636494	0	0	14.3836115522155	0	0	12.40703316118	12.1327341369232	12.9901042681522	41.994660173017	42.1120511796134	54.1268373878191	29.7567680002748	0	0	5.73366747716219	62.4310196011804	13.7166795057905	51.5798101555668	0	17.2485354998517	10.4705304309622	0	17.2485354998517	12.40703316118	86.7399024640523	20.6890847145979	0	68.8391301516166	18.1991012053848	0	0	0	206.07	95.6690042321333	39.916248526419	0	46.8311725841779	0	0	25.3088987466624	6.92373719969062	0	0	19.9442563385623	16.9922199149076	0	39.7390820742444	53.6921316500762	2.37374168488957	-3.77470474788025	3.63515611968848	-5.12279984754557	0.559654649281741	1.3221851690046	0.444444444444444	40	7	12	2	1	3	2	0	2	12	6	13	5	0	1	1	5	0.423099999999999	139.0024	6.04845500650403
CHEMBL178	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	13.6297925946792	-1.99941769811945	13.6297925946792	0.014742956792019	0.305129156096515	527.526	498.294	527.179146128	202	0	0.201631281450129	-0.506847954768565	0.506847954768565	0.201631281450129	1.13157894736842	1.81578947368421	2.44736842105263	16.6932936976937	9.71701237007689	2.48992039612099	-2.41699686507357	2.52089558459214	-2.52261587649631	6.31049104847545	-0.246703989175505	1.68313414604775	1358.35750839427	27.6789156069026	21.0558168910493	21.0558168910493	17.889772314777	12.2420205787829	12.2420205787829	10.1348290601482	10.1348290601482	7.79797360666388	7.79797360666388	5.65888147137945	5.65888147137945	-3.35	218090116.064864	26.2648170214333	9.13922331018485	3.81012976433834	217.287163275371	40.3703659179252	22.8495863108354	17.8565166220651	5.78324494636494	0	0	14.3836115522155	0	0	0	12.1327341369232	19.9138414678429	41.994660173017	42.1120511796134	49.0203099929784	17.3497348390948	0	0	5.73366747716219	69.354756800871	7.10979754127753	51.5798101555668	0	17.2485354998517	10.4705304309622	0	17.2485354998517	0	75.0264931046986	20.6890847145979	0	75.7628673513072	18.1991012053848	0	0	0	185.84	82.6413006446944	34.8097211315783	0	40.8449610459239	0	0	32.232635946353	6.92373719969062	0	0	19.9442563385623	17.0637238088989	0	39.5915892163727	44.1227358252254	2.97266977067597	-3.17736623203569	3.74754976129249	-4.53115325705293	2.78728302090164	1.33963475238825	0.444444444444444	38	6	11	2	1	3	2	0	2	11	5	11	4	0	1	1	5	1.0289	130.3426	7.58502665202918
CHEMBL1563	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl	13.6297925946792	-1.99941769811945	13.6297925946792	0	0.289139817592603	563.987	533.747	563.15582384	210	0	0.201631281450129	-0.506847954768565	0.506847954768565	0.201631281450129	1.12820512820513	1.7948717948718	2.41025641025641	35.4530018844696	9.71701236951715	2.48993037363459	-2.41699693433273	2.52090883993382	-2.52261590728673	6.31051578494033	-0.246704017493879	3.52799357261223E-06	1365.06694941904	27.6789156069026	21.4640651815131	22.2805617624409	17.889772314777	12.2420205787829	12.2420205787829	10.1348290601482	10.1348290601482	7.79797360666388	7.79797360666388	5.65888147137945	5.65888147137945	-3.06	218090116.064864	28.9355658541488	10.1599857647853	4.38899164416452	229.440256527921	40.3703659179252	22.8495863108354	17.8565166220651	5.78324494636494	0	0	14.3836115522155	0	0	12.40703316118	12.1327341369232	19.9138414678429	41.994660173017	42.1120511796134	49.0203099929784	29.7567680002748	0	0	5.73366747716219	69.354756800871	7.10979754127753	51.5798101555668	0	17.2485354998517	10.4705304309622	0	17.2485354998517	12.40703316118	75.0264931046986	20.6890847145979	0	75.7628673513072	18.1991012053848	0	0	0	185.84	82.6413006446944	34.8097211315783	0	53.2519942071039	0	0	32.232635946353	6.92373719969062	0	0	19.9442563385623	17.0637238088989	0	39.5915892163727	44.1227358252254	2.97266977067597	-3.17736623203569	3.74754976129249	-4.53115325705293	2.78728302090164	1.33963475238825	0.444444444444444	39	6	11	2	1	3	2	0	2	11	5	12	4	0	1	1	5	1.4507	137.5906	6.35654732351381
CHEMBL2323957	COc1cccc2c1Cc1c(Nc3ccc4c(c3)OCCO4)n[nH]c1-2	5.64713594427925	0.572778051445703	5.64713594427925	0.572778051445703	0.599605111245077	335.363	318.227	335.126991404	126	0	0.162929256298564	-0.496441399480543	0.496441399480543	0.162929256298564	1.08	1.96	2.84	16.5627131902674	10.0923992896524	2.26772362816888	-2.18606992753813	2.43172769945404	-2.14811054637167	5.81259238499206	0.17146907359853	1.47507817178527	964.543325749644	16.8027541405049	13.7573804255889	13.7573804255889	12.3308311381445	8.23434217960467	8.23434217960467	6.07236821215738	6.07236821215738	4.64789269518726	4.64789269518726	3.47151335843826	3.47151335843826	-3.15	1441559.91891341	14.2148560172697	5.44308398304537	2.21371670243656	144.281457524647	19.5273774654065	18.9632757623097	17.3168864444028	0	0	0	5.09868180830104	0	5.09868180830104	0	12.1327341369232	18.1991012053848	34.8649294411622	12.803725536126	14.2105888614001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	25.6403500743097	47.5251053941637	0	28.5059149863972	19.5273774654065	11.5052490525186	17.2485354998517	0	30.5209250869054	6.42082162292601	0	11.126902983394	36.3982024107697	0	11.2573794865455	0	68.4	0	0	0	0	13.2137639290258	51.9954371535388	5.563451491697	7.10979754127753	30.331835342308	21.58051928907	14.2105888614001	16.7070515911165	0	0	10.9908441987906	5.45902970125914	3.27027320050814	11.9169697734422	0.789747181279919	1.16279893585841	1.70328541774509	0.210526315789474	25	2	6	1	1	2	2	1	3	5	2	6	3	0	0	0	5	3.5043	94.0964	5.16115090926274
CHEMBL371910	COc1cccc2c1Cc1c-2n[nH]c1Nc1ccccc1	5.45741440963438	0.833677484882842	5.45741440963438	0.833677484882842	0.599589024532509	277.327	262.207	277.1215121	104	0	0.129605197784262	-0.496441386702019	0.496441386702019	0.129605197784262	1.04761904761905	1.9047619047619	2.71428571428571	16.4658398196468	10.0924637980483	2.26681096923312	-2.07210846901474	2.42507594771553	-1.95169165277877	5.80981310499003	0.410948452903976	1.73323689902573	793.049836340988	14.2338400397525	11.6813708206674	11.6813708206674	10.3645046429557	6.92139335076155	6.92139335076155	5.07995594876867	5.07995594876867	3.87188696725836	3.87188696725836	2.86714293946851	2.86714293946851	-2.75	162137.294158478	12.0260553633218	4.6644	1.8754492330168	122.330313990369	10.0536515578064	11.5673746111189	0	0	0	0	5.09868180830104	0	5.09868180830104	0	30.331835342308	18.1991012053848	28.7985623727006	12.803725536126	4.73686295380005	11.5052490525186	0	10.1973636166021	0	6.42082162292601	12.4265861452839	59.6578395310869	0	17.0068913198294	10.0536515578064	11.5052490525186	5.74951183328391	0	17.3071611578796	6.42082162292601	0	11.126902983394	48.5309365476929	0	11.2573794865455	0	49.94	0	0	0	0	0	34.932961995274	11.126902983394	7.10979754127753	42.4645694792313	21.58051928907	4.73686295380005	5.45741440963438	0	0	10.9654374527589	5.62210986709499	1.88019830771815	16.1982221381946	0.833677484882842	0	1.7096070063828	0.117647058823529	21	2	4	1	0	1	2	1	3	3	2	4	3	0	0	0	4	3.7331	83.1064	4.66354026615147
CHEMBL4243075	COc1cccc2c1OCc1c-2nc2cnc3ccccc3c2c1C	6.03314177059713	0.494176351095994	6.03314177059713	0.494176351095994	0.476742148988925	328.371	312.243	328.121177752	122	0	0.170553096658363	-0.49284378174556	0.49284378174556	0.170553096658363	1.04	1.92	2.8	16.5149425731226	9.94314251306862	2.24744922552786	-2.23889846347496	2.44334747355939	-2.10436149788518	6.06750828830539	0.279845755536652	1.88650574761611	1151.61670574936	16.9658908473214	14.0368327066312	14.0368327066312	12.2751882454787	8.24778672875364	8.24778672875364	6.22518469927308	6.22518469927308	4.91600175301256	4.91600175301256	3.6817976255396	3.6817976255396	-3.14	1072410.25779079	14.2239993803268	5.17843111703808	1.93900018073204	144.607207999599	9.4737259076001	6.60688196451292	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	0	24.2654682738464	30.6862898967724	21.8993514123236	30.0339705429716	9.4737259076001	21.8058498641621	0	9.96795704189442	0	13.5306191642035	7.10979754127753	59.7883160342384	0	22.7564031531133	9.4737259076001	0	11.4990236665678	0	17.077754583172	6.60688196451292	6.92373719969062	11.126902983394	48.6614130508444	0	33.0632293507076	0	44.24	0	0	0	0	6.60688196451292	50.1257045089724	5.563451491697	7.10979754127753	42.5950459823827	17.9740827890994	14.4577044285473	11.4710276938803	0	9.51604221781305	2.2810511936256	6.1545674474769	1.49706928463151	14.0923311572486	1.86136408730159	2.63684712773998	1.65636645694907	0.142857142857143	25	0	4	0	1	1	2	2	4	4	0	4	1	0	0	0	5	4.65942	98.101	5.79398412323666
CHEMBL4238013	COc1cccc2c1OCc1c-2nc2cnc3ccccc3c2c1C.Cl	6.03314177059713	0	6.03314177059713	0	0.441605971965367	364.832	347.696	364.097855464	130	0	0.170553096658363	-0.49284378174556	0.49284378174556	0.170553096658363	1.03846153846154	1.88461538461538	2.73076923076923	35.4530011977853	9.94314251305357	2.24745670483983	-2.23889846773209	2.44335736134747	-2.10436150254506	6.067565017372	0.279845750585351	1.68199870843769E-06	1157.73173367666	16.9658908473214	14.4450809970951	15.2615775780228	12.2751882454787	8.24778672875364	8.24778672875364	6.22518469927308	6.22518469927308	4.91600175301256	4.91600175301256	3.6817976255396	3.6817976255396	-2.85	1072410.25779079	16.6094430572261	6.14643615396187	2.22319832574889	156.760301252148	9.4737259076001	6.60688196451292	11.4990236665678	0	0	0	4.98397852094721	4.98397852094721	0	12.40703316118	24.2654682738464	30.6862898967724	21.8993514123236	30.0339705429716	9.4737259076001	34.2128830253421	0	9.96795704189442	0	13.5306191642035	7.10979754127753	59.7883160342384	0	22.7564031531133	9.4737259076001	0	11.4990236665678	12.40703316118	17.077754583172	6.60688196451292	6.92373719969062	11.126902983394	48.6614130508444	0	33.0632293507076	0	44.24	0	0	0	12.40703316118	6.60688196451292	50.1257045089724	5.563451491697	7.10979754127753	42.5950459823827	17.9740827890994	14.4577044285473	11.4710276938803	0	9.51604221781305	2.2810511936256	6.1545674474769	1.49706928463151	14.0923311572486	1.86136408730159	2.63684712773998	1.65636645694907	0.142857142857143	26	0	4	0	1	1	2	2	4	4	0	5	1	0	0	0	5	5.08122	105.349	5.68634365338197
CHEMBL4088898	COc1cccc2c1Oc1cc(O)c(O)cc1CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2	10.3095331306356	-0.258091310228305	10.3095331306356	0.059803484496812	0.283843285242689	470.521	444.313	470.172938552	178	0	0.171969586772053	-0.50425013080424	0.50425013080424	0.171969586772053	0.628571428571429	1.34285714285714	2.14285714285714	16.5176671679997	10.0162281093172	2.17380710436605	-2.17746642290276	2.41155932708739	-2.00605008300218	5.54646225098009	0.369501453621896	1.61429105645429	1360.70355548711	24.3632320728199	19.3230160129132	19.3230160129132	16.9955349360909	11.4720215232406	11.4720215232406	8.54731776109774	8.54731776109774	6.19147479543165	6.19147479543165	4.24091829447938	4.24091829447938	-4.32	102022883.199319	22.4711330350717	9.50493121176312	4.82098183603005	203.144902101252	29.5301710459223	11.4990236665678	34.4970709997034	0	0	0	0	0	0	0	30.331835342308	84.3352948692617	6.06636706846161	7.10979754127753	29.5301710459223	0	0	0	0	25.683286491704	7.10979754127753	95.0502107883273	0	45.9960946662712	14.2105888614001	0	45.9960946662712	0	22.4293797257996	25.683286491704	0	22.253805966788	72.7964048215393	0	0	0	88.38	0	15.3195821845221	0	17.2485354998517	48.0100240351976	28.674627589714	12.1327341369232	19.2425316782008	48.5309365476929	0	14.2105888614001	17.9122873901481	0	0	30.6964044272616	3.74987101808125	2.21474445999425	21.7552231920437	2.57642581569665	0	1.59504369677443	0.172413793103448	35	3	6	0	2	2	4	0	4	6	3	6	1	0	0	0	6	6.28040000000001	132.2784	5.25884840114821
CHEMBL4067118	COc1cccc2ccc(CNCc3ccc(/C=C/C(=O)NO)cc3)nc12	10.9785271678831	-0.555316007986947	10.9785271678831	0.555316007986947	0.341357782120259	363.417	342.249	363.158291532	138	0	0.266863337968795	-0.49447183966081	0.49447183966081	0.266863337968795	1.11111111111111	1.92592592592593	2.66666666666667	16.4689556923014	10.116329551009	2.03858148729087	-2.08187542674474	2.2298216723809	-2.1441153347673	5.90332282437254	-0.123629184589026	1.58661746231449	952.547989748528	19.0622671644987	14.9759902953866	14.9759902953866	13.1902031456512	8.53828188249889	8.53828188249889	5.98910365944991	5.98910365944991	4.11312875327774	4.11312875327774	2.71414593004167	2.71414593004167	-3.22	1616316.59282964	18.5675013316112	8.93326701544019	4.90542486008217	157.012923440879	10.0536515578064	11.2662125509002	0	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	42.4645694792313	29.3356572271511	24.5517571331238	12.803725536126	14.7386531626492	22.8861247682664	0	15.7808637230747	0	13.0895128118252	7.10979754127753	77.4941547012308	0	5.74951183328391	15.5337481559276	0	5.74951183328391	0	23.2082088163535	17.884049995897	0	16.8208309782425	60.6733237229884	0	16.9789450389149	0	83.48	5.90717972935151	4.79453718407182	0	0	13.0895128118252	33.4732677436074	6.07602010683388	18.6659142462326	54.5973036161545	10.3007671249535	9.94411597857734	5.38192017561157	0	15.6638397179898	12.8974566091705	5.37050209047768	0.215862837368676	17.7366878698201	2.90483328516531	1.34630571458764	1.64925836647537	0.142857142857143	27	3	6	0	0	0	2	1	3	5	3	6	7	0	0	0	3	3.0518	104.2439	5.33724216831843
CHEMBL4165222	COc1cccc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c12	12.0949118258834	-0.376282176577455	12.0949118258834	0.036849260405391	0.200736442225486	453.539	422.291	453.226371092	176	0	0.242828618149209	-0.494549647501639	0.494549647501639	0.242828618149209	0.939393939393939	1.66666666666667	2.36363636363636	16.479324362701	10.104907881491	2.07357451371613	-2.11016670400675	2.26075970779526	-2.17247179859411	5.90277074825279	-0.128889016041327	1.37198960512691	1045.88193239483	23.4680445584345	18.8804270250544	18.8804270250544	16.1008867481742	11.1795596472673	11.1795596472673	7.77744785323919	7.77744785323919	5.39274857403327	5.39274857403327	3.67741397142339	3.67741397142339	-3.52	32066314.8816649	24.1289265688144	12.4995951343213	7.25083953004164	193.00178830126	19.3576141593978	18.1059056310807	0	11.814359458703	0	0	14.7963273929209	5.4800965981212	0	0	24.9743773827752	49.2398456566217	30.1120973066134	19.1712546648064	24.270053300521	28.4046706654676	0	10.0471962459126	0	45.0696861434686	19.0334681097968	54.727780119306	0	11.4990236665678	20.2706111097276	5.68738627468356	11.4990236665678	0	35.3053916370621	16.1338307740562	0	38.5249297375561	54.727780119306	0	10.9029249320811	0	101.82	0	9.58907436814364	0	11.814359458703	32.4141032392035	47.3517997421105	0	12.5898941393987	42.5950459823827	22.0166223887209	14.6809789323774	13.4572296843406	0	23.0178815607196	12.4533762245492	3.39848491747541	1.16560452457654	15.3876580263739	5.91973631816767	1.19497182959967	1.67172358086409	0.36	33	3	8	0	0	0	2	1	3	6	3	8	13	0	0	0	3	4.5134	126.6879	5.85387196432176
CHEMBL3322105	COc1ccccc1-c1cc(COc2ccc3oc(=O)ccc3c2)on1	11.2178923500772	-0.378057571694872	11.2178923500772	0.226624700806248	0.506379286888216	349.342	334.222	349.09502258	130	0	0.335690368999634	-0.496051609895796	0.496051609895796	0.335690368999634	1.03846153846154	1.92307692307692	2.80769230769231	16.510886622839	10.1195223084451	2.11278682231982	-2.04472409313929	2.2906410083096	-1.95888189991923	5.77423012726946	0.24954236734509	1.51140176093866	1112.34781995256	17.9325106525018	13.9690645209021	13.9690645209021	12.7246779882618	7.98482068324337	7.98482068324337	5.62148710297499	5.62148710297499	3.91375120137529	3.91375120137529	2.65838741766406	2.65838741766406	-3.54	1621186.33539779	15.9570420152925	6.75783599517231	3.16725534110488	148.115903226013	18.4139717816268	29.3828537675714	5.76024741887444	0	0	5.62558631907799	0	4.79453718407182	0	0	17.2893973940487	36.3982024107697	23.082409843085	7.10979754127753	18.4139717816268	10.969244356107	0	5.15666325712545	0	6.60688196451292	7.10979754127753	76.8440416066404	0	22.7564031531133	15.0993122266781	0	11.4990236665678	0	12.266460798403	6.60688196451292	0	5.76024741887444	74.3984537427146	0	22.2266238426525	0	74.7	0	4.79453718407182	0	12.2324682835909	22.786707388649	16.6991875394457	6.06636706846161	31.375265815124	30.331835342308	5.15666325712545	18.4139717816268	21.5500862778467	0	11.2178923500772	4.8687031653545	1.67290975323963	1.9550715889483	17.7262174084699	0	0.226624700806248	1.61582808859079	0.1	26	0	6	0	0	0	2	2	4	6	0	6	5	0	0	0	4	4.0356	95.307	4.64975198166584
CHEMBL3092929	COc1ccccc1-c1cnc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C	13.768781032513	-7.49076150069634	13.768781032513	0.126352907228855	0.457716258429441	486.281	473.177	486.080138076	180	0	0.459647271181062	-0.496054093194521	0.496054093194521	0.459647271181062	0.84375	1.40625	1.9375	19.4334312609432	9.98379261724863	2.86816198959989	-2.36460308785705	2.56832238804663	-2.67008097887909	5.6713670119084	-0.422987321072245	2.31160293909315	954.214607062257	24.7507123766271	15.9623911021638	15.9623911021638	14.420833517086	8.27978798994806	8.27978798994806	6.3993761258272	6.3993761258272	4.31510141141469	4.31510141141469	2.48386219151125	2.48386219151125	-2.74	4270327.49636475	25.5200070156463	7.99220576927673	3.918774925955	172.094794020492	9.4737259076001	5.74951183328391	6.60688196451292	0	6.01046483958684	29.8664151898218	4.56709964779136	4.98397852094721	48.294565524423	0	12.1327341369232	12.1327341369232	12.6111234743742	19.0005691077391	57.7682914320231	0	0	9.55107816873857	7.04767198267719	29.8664151898218	13.7166795057905	30.4623118454595	0	23.0173561594162	9.4737259076001	48.294565524423	11.7599766728707	0	53.1341728643508	7.04767198267719	0	0	30.4623118454595	0	11.2573794865455	0	36.28	42.4837619939215	48.294565524423	0	11.4434398281324	5.563451491697	17.8116152020816	19.2425316782008	12.1327341369232	0	9.72084147474726	4.73686295380005	153.611774388143	0	3.49414458144369	0	0.453475821266677	-27.9649787534576	5.27189670631874	-6.21224011314317	-2.68080845301083	2.4434024891058	0.470588235294118	32	0	4	0	0	0	1	1	2	4	0	15	8	0	0	0	2	5.578	86.534	4.14266750356873
CHEMBL3092918	COc1ccccc1-c1cnc(OCCCc2ccccc2)n1C	5.84521518329554	0.62867388930881	5.84521518329554	0.62867388930881	0.614300282209817	322.408	300.232	322.168127944	124	0	0.295966670331358	-0.496054093194521	0.496054093194521	0.295966670331358	1	1.75	2.54166666666667	16.4942958737253	10.1202472967967	2.12588634220198	-2.10071425731629	2.30604885674602	-2.0435068608922	5.67124303995935	0.278121755963489	1.62728084608193	781.342762871891	16.7778101141225	14.1057468073835	14.1057468073835	11.7920249978843	8.11166699092027	8.11166699092027	5.6229277065102	5.6229277065102	4.01226265077993	4.01226265077993	2.71759628322703	2.71759628322703	-2.75	490410.316829506	16.1199271592092	7.683984	3.59172472952628	142.236172451178	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	42.4645694792313	30.5378288744722	12.6111234743742	25.607451072252	9.4737259076001	0	0	9.55107816873857	7.04767198267719	12.841643245852	13.7166795057905	66.3575986794646	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	23.267757674529	13.4684936056032	0	11.984273114623	60.7941471877676	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	29.8485345656814	5.563451491697	7.10979754127753	48.1434505443897	29.2494467947936	9.4737259076001	13.2335153180746	0	4.39725560594608	0	3.31508906165517	0.829747778585226	18.9897843352887	3.78757467068299	0.643960537918871	3.63640602518173	0.25	24	0	4	0	0	0	2	1	3	4	0	4	7	0	0	0	3	4.1073	95.454	4.56863623584101
CHEMBL4466508	COc1ccccc1-c1nn(-c2ccccc2)cc1-c1nnn(CC(=O)O)n1	10.9139276484786	-1.04733074969096	10.9139276484786	0.281793745275888	0.549860553445995	376.376	360.248	376.128388372	140	0	0.326790841813799	-0.496052200964657	0.496052200964657	0.326790841813799	1.03571428571429	1.78571428571429	2.53571428571429	16.4659340489997	10.0702168201808	2.20524339084876	-2.0626929647655	2.34930642714161	-2.11113257644876	5.803813897541	-0.137699398105813	1.87273374175506	1119.67161040728	19.5098609216914	14.9276012225102	14.9276012225102	13.6521983431904	8.43921962234229	8.43921962234229	5.90897097225397	5.90897097225397	4.06749525856506	4.06749525856506	2.82877432095264	2.82877432095264	-4.01	4283908.52289929	17.4061379600612	7.31278760161111	3.3237125089638	159.35748317525	9.84339034864076	11.4434398281324	6.54475640591258	5.82440449799993	0	5.96930528795185	4.79453718407182	4.68180293514519	9.89518803080005	10.1973636166021	30.331835342308	29.4788533695013	11.7602950633101	18.3606353076581	14.6379275327126	5.96930528795185	0	29.9877396782022	0	6.54475640591258	7.10979754127753	60.7941471877676	0	34.0821335842098	4.73686295380005	0	5.74951183328391	0	48.1733699022723	11.3392935899844	0	0	60.7941471877676	0	28.3326217509259	0	107.95	5.96930528795185	4.79453718407182	0	12.3691609039125	17.0068913198294	16.0473439888796	0	17.9884440480358	54.5973036161545	15.4107487122569	14.9420721569418	7.19206697723473	0	11.9452067017666	25.6678470780419	2.85487163538255	-0.112768963556752	17.1084043437813	1.79089994331066	-0.371216430825468	1.59135538153125	0.105263157894737	28	1	9	0	0	0	2	2	4	8	1	9	6	0	0	0	4	2.286	99.9988	5.14086170270547
CHEMBL2152341	COc1ccccc1/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C	12.1393284674981	-0.00224111866969	12.1393284674981	0.00224111866969	0.684264815885893	310.437	284.229	310.193280072	122	0	0.178169114549785	-0.49613716254099	0.49613716254099	0.178169114549785	1.17391304347826	1.8695652173913	2.56521739130435	16.4657770181129	9.72444296756169	2.25961677968992	-2.3236905209607	2.40133276753336	-2.1870587167908	6.02024454794029	-0.109902073124905	2.11383751135392	660.174072181924	16.8720327201867	14.5566190780044	14.5566190780044	10.9366888351315	8.17232083634982	8.17232083634982	6.74242791068766	6.74242791068766	4.52281679155821	4.52281679155821	3.20739833444059	3.20739833444059	-2.09	121643.699294599	17.2667975792426	7.45171622124156	4.44380366569506	139.105961914915	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	43.6957002416692	61.468724456898	5.563451491697	7.10979754127753	9.53140013787187	11.8592650531988	0	0	5.41499046939678	40.0336764678499	7.10979754127753	59.2031891461836	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	12.8930424876425	4.79453718407182	5.41499046939678	45.5971279595469	53.6397376544866	0	6.07602010683388	0	26.3	0	4.79453718407182	0	11.1982354157617	0	17.7337849479069	23.9878523059906	25.3378578617792	30.3414883806803	20.7712115990719	4.73686295380005	5.2861047040615	0	12.1393284674981	0	3.77575128127978	0.768588714743116	7.66814893165751	10.6264599139873	6.68521370294368	1.63373761716232	0.380952380952381	23	0	2	1	0	1	1	0	1	2	0	2	5	0	0	0	2	5.36030000000001	96.507	4.84771165561694
CHEMBL2430954	COc1ccccc1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1	12.1960938050153	-0.111983468336802	12.1960938050153	0.111983468336802	0.340130648452173	422.484	400.308	422.163042564	158	0	0.229681140537254	-0.49613716254099	0.49613716254099	0.229681140537254	0.875	1.65625	2.46875	16.4884682366012	10.1262317635857	2.07265976000934	-2.08182369482279	2.27811378049216	-1.92398566669541	6.04170653277004	-0.109842327968479	1.4292643379987	1308.29953703207	22.3382880464376	17.8567763694255	17.8567763694255	15.6353615907848	10.1524578615236	10.1524578615236	7.13198305476508	7.13198305476508	4.93074943289504	4.93074943289504	3.26136576885173	3.26136576885173	-4.25	23141875.8734788	21.0000495736665	9.70523408912144	4.89774204816705	186.230553320718	9.4737259076001	17.8263437413324	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	48.5405895860652	60.5441687774327	5.563451491697	18.0127224733586	14.2682630916719	28.8382100921138	0	9.96795704189442	0	6.92373719969062	7.10979754127753	101.899752516601	0	17.3790120030032	9.4737259076001	0	17.3790120030032	0	22.8609995295369	4.79453718407182	6.92373719969062	16.690354475091	85.20939804151	0	23.0549651457488	0	61.31	0	4.79453718407182	0	5.78324494636494	11.6295001697193	33.3427912404559	18.4793602884323	19.2618377549453	73.6537749527683	9.96795704189442	9.4737259076001	11.2612203710113	0	20.807875445349	0.864724822652763	3.68229249191474	1.78379701067852	20.9156785052007	8.07022081309224	2.00701668576169	1.607173854339	0.074074074074074	32	0	5	0	0	0	3	1	4	5	0	5	7	0	0	0	4	6.03482000000001	126.86	5.28650945690606
CHEMBL2430963	COc1ccccc1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1	12.1686112143459	-0.112325896563846	12.1686112143459	0.112325896563846	0.365738353750711	408.457	388.297	408.1473925	152	0	0.229670607430019	-0.49613716254099	0.49613716254099	0.229670607430019	0.838709677419355	1.58064516129032	2.41935483870968	16.48846332161	10.1282217992378	2.05111677900288	-2.06889186387562	2.26259446544482	-1.9093281135778	6.04164549184094	-0.109842112007856	1.41468460571681	1255.89651487409	21.4680445584345	16.9341266386151	16.9341266386151	15.2246779882618	9.73579119485696	9.73579119485696	6.67805405589873	6.67805405589873	4.60702678177553	4.60702678177553	3.02999591938854	3.02999591938854	-4.25	15966145.7349127	20.0403043570369	9.49888027400354	5.02744726879394	179.865611206322	9.4737259076001	17.8263437413324	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	48.5405895860652	54.1233471545067	5.563451491697	18.0127224733586	14.2682630916719	28.8382100921138	0	9.96795704189442	0	0	7.10979754127753	102.402668093366	0	17.3790120030032	9.4737259076001	0	17.3790120030032	0	22.8609995295369	4.79453718407182	0	11.126902983394	91.2757651099717	0	23.0549651457488	0	61.31	0	4.79453718407182	0	5.78324494636494	11.6295001697193	27.779339748759	18.4793602884323	19.2618377549453	72.7964048215393	9.96795704189442	9.4737259076001	11.2004373388442	0	20.6397447065315	0.848521118949059	2.56590515389563	1.7733493634848	22.6596043452445	8.03962625862905	0	1.60614504775463	0.038461538461539	31	0	5	0	0	0	3	1	4	5	0	5	7	0	0	0	4	5.7264	122.123	5.43651891460559
CHEMBL3753692	COc1ccccc1/C=C/C(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)[C@H](O)C[C@@H]([C@H]1C)[C@]42OO3	12.6926256482531	-0.943073782613306	12.6926256482531	0.004738743001591	0.415119282210342	460.523	428.267	460.209717984	180	0	0.332587434019472	-0.496137145405933	0.496137145405933	0.332587434019472	1.18181818181818	1.96969696969697	2.75757575757576	17.2560164353911	9.56982096788968	2.70582786498005	-2.6020480390144	2.60163665547473	-2.71642940865618	5.87250401696543	-0.576937841664284	1.3825362936363	928.736923336658	23.3801044096945	19.4318254717718	19.4318254717718	15.7706412667995	11.6710591690458	11.6710591690458	9.893396960792	9.893396960792	7.98445930520513	7.98445930520513	6.07662326701077	6.07662326701077	-1.97	31505274.8861265	22.8040594925812	8.3569995395768	3.68379873088639	193.218698191751	24.0539792100409	5.74951183328391	11.8910775403189	12.0771378819058	0	5.96930528795185	0	14.569679090584	0	0	32.0465756047661	37.8256736669995	35.8140113599411	13.2137639290258	38.6236583006249	12.0453253947857	0	0	23.6716241846456	70.1058582778229	7.10979754127753	35.9049398723773	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	48.2578120340431	28.7802679519842	23.6716241846456	45.5971279595469	30.3414883806803	0	6.07602010683388	0	92.68	36.0414870979249	9.90106457891253	0	23.6716241846456	18.5911550791359	11.984273114623	6.07602010683388	13.1858176481114	45.0366798729183	0	28.7225937217124	23.5599252097902	0	24.5289371906354	10.8448953251257	-0.075779808256585	-1.19028042804943	7.40489403282992	2.85399611317825	5.82556096124469	1.58118473683516	0.64	33	1	8	1	4	5	1	0	1	8	1	8	4	1	4	5	6	3.4304	116.3378	4.1253442674019
CHEMBL4557139	COc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)N[C@H]2CCOC2=O)cc1	12.3427877721835	-0.610070839595136	12.3427877721835	0.16671761766639	0.419339602562204	395.411	374.243	395.136887392	150	0	0.328270785395513	-0.496137162529012	0.496137162529012	0.328270785395513	1.17241379310345	1.93103448275862	2.62068965517241	16.5412339284906	10.0874677778399	2.27352317182681	-2.09850865745178	2.1928197325468	-2.40015421803803	6.06548893545579	-0.141140676237798	1.52363549915052	919.154661875487	20.6396174336883	15.9216630474287	15.9216630474287	14.0628819457134	9.10889645805035	9.10889645805035	6.32885906354892	6.32885906354892	4.33253911929674	4.33253911929674	2.7930170207832	2.7930170207832	-3.61	4532034.21473703	20.1327099616228	9.54467870413997	5.4443566846042	167.817548456074	19.5273774654065	17.5408644957158	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	18.1991012053848	42.4838755559758	17.54772460632	13.7166795057905	28.5942004136156	23.7357500705022	0	5.31678860400633	0	12.462662452074	20.3235614703034	65.7338596379208	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	44.0251322631196	14.3259373219437	0	22.3422617903918	54.6069566545268	0	6.07602010683388	0	90.93	17.9183258464513	14.3836115522155	0	12.3901269108779	30.0901787457037	5.563451491697	6.07602010683388	37.4512859219578	24.2654682738464	5.31678860400633	14.2105888614001	15.4399046368379	0	35.5334643660029	2.55814624760571	1.29362109967723	0.124935115834282	13.2594141650809	3.63446855527085	0.079767264426943	1.57627854926329	0.227272727272727	29	1	7	0	1	1	2	0	2	6	1	7	8	0	1	1	3	2.4018	105.8022	5.14026143380285
CHEMBL2152351	COc1ccccc1/C=C/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C	12.08305531935	0.005879760854959	12.08305531935	0.005879760854959	0.476161138175587	336.475	308.251	336.208930136	132	0	0.17814539006364	-0.496137181484063	0.496137181484063	0.17814539006364	1.12	1.88	2.6	16.4657750659446	9.72445975941212	2.25943380877556	-2.3236754349692	2.40116403770069	-2.18704742168269	5.99313138101538	-0.109957768803306	1.99995345786855	730.21461480414	18.2862462825598	15.7113196163836	15.7113196163836	11.9366888351315	8.83898750301649	8.83898750301649	7.12732809014741	7.12732809014741	4.74304465906587	4.74304465906587	3.34510438675761	3.34510438675761	-2.35	324999.138913669	18.9811148755861	8.66027417338752	5.31736688775843	151.146243111524	4.73686295380005	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	61.9237605621709	55.3927043500641	5.563451491697	7.10979754127753	9.53140013787187	11.8592650531988	0	0	5.41499046939678	40.0336764678499	7.10979754127753	71.3552293598514	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	12.8930424876425	4.79453718407182	5.41499046939678	45.5971279595469	65.7917778681544	0	6.07602010683388	0	26.3	0	4.79453718407182	0	11.1982354157617	0	17.7337849479069	23.9878523059906	25.3378578617792	42.4935285943481	20.7712115990719	4.73686295380005	5.30019502683079	0	12.08305531935	0	3.86097482422947	0.825615550278491	7.78779879726357	14.3840190895142	6.68863979489542	1.65303493097144	0.347826086956522	25	0	2	1	0	1	1	0	1	2	0	2	6	0	0	0	2	5.9165	105.647	4.59687947882418
CHEMBL478687	COc1ccccc1/C=C1\CC/C(=C\c2ccccc2OC)C1=O	12.6952796674225	0.103529856387	12.6952796674225	0.103529856387	0.776259362244697	320.388	300.228	320.1412445	122	0	0.184556087669722	-0.49613698481667	0.49613698481667	0.184556087669722	0.75	1.16666666666667	1.58333333333333	16.4681017713189	10.0564979432069	2.23254367545111	-2.05092015800564	2.3226113843755	-1.96560875727009	6.15352185417698	-0.111035463110102	1.89957230250121	747.838499444516	16.9409468209391	13.9124611256609	13.9124611256609	11.7238766504624	7.94537687456857	7.94537687456857	5.65217655427395	5.65217655427395	4.18429462876687	4.18429462876687	2.92481194175121	2.92481194175121	-2.81	437646.224445925	16.0620915637567	7.175370240247	3.25156447290064	141.77655169629	9.4737259076001	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	36.3982024107697	37.126417596443	22.2731120435325	14.2195950825551	14.2682630916719	17.9352851600327	0	0	0	12.841643245852	14.2195950825551	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	20.00284002892	4.79453718407182	0	23.968546229246	59.6771456078314	0	12.1520402136678	0	35.53	0	4.79453718407182	0	5.78324494636494	0	46.6137789559524	0	14.2195950825551	60.6829767613606	0	9.4737259076001	10.7132050791187	0	12.6952796674225	0	3.50470301083396	1.65900801112201	15.4497926999848	5.36527069160998	0	3.27940750657471	0.190476190476191	24	0	3	1	0	1	2	0	2	3	0	3	4	1	0	1	3	4.5337	96.183	5.27572413039921
CHEMBL2403607	COc1ccccc1/C=C1\OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1	13.4802253653749	-3.38246725331547	13.4802253653749	0.158039097947107	0.525109974988346	450.487	431.335	450.093722928	162	0	0.344439741435109	-0.496134757220743	0.496134757220743	0.344439741435109	0.875	1.46875	2.09375	32.2277467961029	9.94090843436326	2.32039128486518	-2.09079838045973	2.41144051936569	-1.98480569893324	7.90305121034259	-0.130584963860681	1.93755894182388	1352.20102847359	22.8801044096945	17.3330077152575	18.1495042961853	15.2742068111186	9.65686782539642	11.5482793634547	7.19349406478444	9.20922963952729	5.03274041511003	6.16121064233673	3.4898630219941	4.12033353468019	-3.71	17064205.6075921	21.5193372824108	8.43424242673567	4.19776433564997	184.894695458274	9.4737259076001	17.325897545986	9.8372531364175	0	0	5.96930528795185	0	17.6027492160756	0	0	42.4645694792313	47.5347584325359	17.3923252052777	17.5783855468646	27.0764751236757	33.0287875913418	0	0	0	4.89548347551778	13.3655667247889	101.063145009332	0	5.74951183328391	4.73686295380005	4.39041504767482	5.74951183328391	0	27.7526689970697	19.3686532742894	5.8172208410459	16.690354475091	83.4510531687133	0	17.2222291669724	0	69.67	21.6237792654152	17.6027492160756	0	16.2277528772432	28.0129708384442	6.2557691835114	36.3982024107697	31.3849188534962	18.1991012053848	0	9.4737259076001	48.1984898227026	0	13.0409059777237	0	2.5138614234274	-0.131028814718163	18.9863241474976	2.81299786523322	0	-1.83821708853306	0.08	32	0	5	0	1	1	3	0	3	5	0	7	5	0	0	0	4	4.7465	119.8288	4.66939133870751
CHEMBL2403544	COc1ccccc1/C=C1\OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1	12.9852694056017	-3.36386147754429	12.9852694056017	0.182077369268628	0.479495187539169	466.942	447.79	466.064172388	162	0	0.344494608239094	-0.496134757220743	0.496134757220743	0.344494608239094	0.90625	1.5625	2.21875	35.4956926075985	9.94044659363583	2.32971680527379	-2.09449801799848	2.4268913726872	-1.98931405530928	7.90305351918655	-0.130584118917657	1.9655721642035	1369.45102847359	22.8801044096945	17.3330077152575	18.9054332422037	15.2910435635242	9.66285088954013	11.9322269006076	7.16644731800924	9.58938301949269	5.04303860569285	6.50109705395958	3.51969918371706	4.38039419023566	-3.35	17285027.2283097	21.8659056025995	8.64895728846554	4.19502828903807	191.032426282229	9.4737259076001	11.5086767049401	9.8372531364175	0	0	5.96930528795185	0	13.2123341684008	0	0	60.1318764379254	35.9049398723773	27.978410010716	17.5783855468646	22.6860600760009	44.6297274815743	0	0	0	4.89548347551778	13.3655667247889	100.268557482028	0	5.74951183328391	4.73686295380005	0	5.74951183328391	11.6009398902325	27.7526689970697	19.3686532742894	0	16.690354475091	83.4510531687133	5.02263331374133	17.2222291669724	0	69.67	15.8065584243694	13.2123341684008	0	4.89548347551778	38.8044220622139	11.8192206752084	12.1327341369232	49.5840200588811	24.2654682738464	0	21.0746657978326	34.8662531413524	6.40229985903146	13.1673467748704	0.405784989921895	2.71340376196775	0.399981189843129	20.6727985195468	2.86711324283948	0	-1.80053703492886	0.08	32	0	5	0	1	1	3	0	3	5	0	7	5	0	0	0	4	5.2608	124.8808	4.46687525113995
CHEMBL1668229	COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCc3ccc(Cl)cc3)sc2c1	12.6347725700705	-0.246970159887508	12.6347725700705	0.070401014070331	0.308754400857124	498.029	477.869	497.06346118	168	0	0.258924628159659	-0.495924239623363	0.495924239623363	0.258924628159659	1.09090909090909	1.87878787878788	2.66666666666667	35.4956926863719	10.153297266496	2.13093379498043	-2.0854472456156	2.31268776730555	-2.23953101602806	8.01287703807459	-0.118229044639606	1.34741866940405	1291.8639738691	23.2085315344407	17.6314860442875	20.0204081521614	16.0123716884966	10.0052756461828	12.1853352597732	7.00855562276951	9.69810726162728	4.70796005959755	7.1210637736069	3.0548443115183	5.11844423315834	-3.07	38429056.7516899	23.1004331183512	10.6978724176725	6.0415483892871	203.874667935759	15.3704401618127	5.74951183328391	4.33965568067355	5.90717972935151	5.90717972935151	0	9.58907436814364	4.98397852094721	0	11.3367858779347	47.6282931134701	48.0280209709283	17.2547759943375	28.6427232738067	14.3259373219437	62.4179770850303	0	10.3007671249535	0	10.8844120865861	18.1794397520307	82.8795740502131	0	5.74951183328391	15.3704401618127	5.68738627468356	5.74951183328391	34.6996107175584	29.6609891276745	11.3392935899844	0	15.9214401674658	71.0696934337513	5.02263331374133	10.2166206340854	0	80.32	0	9.58907436814364	0	17.5672130654498	28.5677393193184	20.1197278064559	30.2084683686034	30.331835342308	36.3982024107697	15.6175557289599	16.3378028440326	6.98077128579111	8.74313400675933	29.4027156759738	6.46109175115861	2.93460352589774	0.466928293192263	19.9707765114398	0	0.450064178790817	1.53435921544088	0.125	33	2	6	0	0	0	3	1	4	6	2	9	8	0	0	0	4	5.6191	134.5899	5.33724216831843
CHEMBL3786450	COc1ccccc1C1CC(C)=NN1C(=O)CN(C(C)C)C(C)C	12.9299083522298	-0.088125472411187	12.9299083522298	0.032551965230536	0.801694615778867	331.46	302.228	331.225977168	132	0	0.25693511800719	-0.496393228629311	0.496393228629311	0.25693511800719	1.29166666666667	1.91666666666667	2.5	16.4659610505781	10.0082017030152	2.33496444170841	-2.31874152858722	2.35592362092643	-2.44349111245298	5.88880511853925	-0.134837470133345	2.24378396423713	602.384392940162	17.853006672199	15.6138028141281	15.6138028141281	11.3454430104991	8.59531616387936	8.59531616387936	6.89528381440307	6.89528381440307	4.46029477886456	4.46029477886456	3.26377862373159	3.26377862373159	-1.88	216172.995032533	18.4585376132949	7.79415809003711	3.95590859180576	144.830012629176	4.73686295380005	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	18.1991012053848	40.6850530669147	29.7796397756896	19.6963947763381	9.53140013787187	11.6188647321222	0	9.90882225480501	5.10140752573972	59.165030108823	13.6545539471901	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	47.2659225924132	4.79453718407182	0	52.6447999422241	29.3668757995862	0	0	0	45.14	0	4.79453718407182	0	11.9490205584995	18.6284380642085	23.4454699506776	0	12.1187100652321	31.1892054735371	37.6962660553527	4.73686295380005	5.47929655349794	0	15.1152180177627	6.1553656462585	1.98101284958428	0.833269820273788	8.39570391891325	0.745506424792139	10.8016493974133	1.65964403817082	0.578947368421053	24	0	5	0	1	1	1	0	1	4	0	5	6	0	0	0	2	3.4633	97.285	5.2839966563652
CHEMBL3785794	COc1ccccc1C1CC(C)=NN1C(=O)CN1CCC(OC)CC1	12.8986371724616	-0.083181321911481	12.8986371724616	0.045021258503402	0.822534644813077	345.443	318.227	345.205241724	136	0	0.256916457242283	-0.496393228629311	0.496393228629311	0.256916457242283	1.24	1.96	2.64	16.4752329960748	10.0077337139947	2.33451587253525	-2.319261362371	2.35593872263899	-2.42927697364138	5.88860203741996	-0.13445777413398	1.69514268674642	638.556417675306	17.8111903089421	15.2731279601485	15.2731279601485	12.1177235005798	8.86241997144731	8.86241997144731	6.74666313312826	6.74666313312826	5.04268415941286	5.04268415941286	3.64053621605674	3.64053621605674	-1.92	651810.234904384	17.8887040131865	7.972988042318	4.01655369951831	148.937726705154	9.4737259076001	5.74951183328391	0	0	5.90717972935151	0	9.6944469149223	5.00891252395453	5.10140752573972	0	18.1991012053848	25.8317475140042	37.8952684704964	25.8003611640864	14.2682630916719	11.6188647321222	0	9.90882225480501	5.10140752573972	38.3320092853649	33.8538643002928	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	61.4855176749683	9.53140013787187	0	37.7914943893136	29.3668757995862	0	0	0	54.37	0	4.79453718407182	0	11.9490205584995	12.6487227936609	49.3766260083548	0	19.2285076065096	31.1892054735371	10.0013172565902	9.4737259076001	10.8829132291175	0	15.0933912824389	6.16017943751575	1.98554488487569	0.846973915267567	7.78184222623488	3.01551290190089	4.15164068925703	3.41533476672515	0.578947368421053	25	0	6	0	2	2	1	0	1	5	0	6	5	0	1	1	3	2.4553	96.778	4.56527145822024
CHEMBL3787256	COc1ccccc1C1CC(C)=NN1C(=O)C[N+]1(C)CCCC1	12.8978250188964	-0.048284202569917	12.8978250188964	0.048284202569917	0.801317846761345	316.425	290.217	316.20195349209	124	0	0.297936059942815	-0.496393228520402	0.496393228520402	0.297936059942815	1.34782608695652	2.04347826086957	2.73913043478261	16.4659625750325	10.0086052632914	2.37364526636192	-2.30975136324752	2.35876529333055	-2.48094563499333	5.88605133741172	-0.889678435887058	1.82338786819717	620.447642337094	16.4493829893763	14.287529400495	14.287529400495	11.0217871483899	8.34918643516017	8.34918643516017	6.96739221485203	6.96739221485203	4.9787566299982	4.9787566299982	3.72967313534193	3.72967313534193	-1.88	229148.043385841	15.9946303324912	6.31808853381418	3.24493633997284	137.669210847846	9.21989381149467	5.74951183328391	6.54475640591258	0	5.90717972935151	0	4.79453718407182	5.00891252395453	5.10140752573972	0	18.1991012053848	12.9901042681522	30.5376013632457	33.2888231649278	14.0144309955665	11.6188647321222	0	5.00891252395453	5.10140752573972	32.2280428976166	33.7917387416924	29.8289197655434	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	54.9025468554638	4.79453718407182	0	37.7914943893136	29.3668757995862	0	0	0	41.9	0	4.79453718407182	0	11.9490205584995	6.54475640591258	41.0180136201974	12.841643245852	12.1187100652321	31.1892054735371	12.1490795084169	4.73686295380005	6.31737103174603	0	12.8978250188964	6.21917044595616	2.03366307634165	0.934188922482574	7.8685314538656	3.19429789893715	4.68796406525573	3.84698808651866	0.555555555555556	23	0	5	0	2	2	1	0	1	3	0	5	4	0	1	1	3	2.5849	90.3264	4.95039438740503
CHEMBL4585241	COc1ccccc1N1CCN(CC(O)COc2ccc(O)c3ccccc23)CC1	10.5048605584464	-0.587614166036786	10.5048605584464	0.209813427296743	0.626342776889421	408.498	380.274	408.204907376	158	0	0.141655016050062	-0.507306679892986	0.507306679892986	0.141655016050062	0.866666666666667	1.56666666666667	2.33333333333333	16.4900947078694	10.0948429605681	2.21281394115989	-2.36870014013435	2.3206188867904	-2.48939312729577	5.92457573428931	0.06677846676255	1.29679765770841	985.85680140326	20.9240744840645	17.1988446111327	17.1988446111327	14.6521983431904	10.2736037526838	10.2736037526838	7.55274120973599	7.55274120973599	5.55937322880796	5.55937322880796	3.98047545687683	3.98047545687683	-2.96	8946287.47108469	20.3183665277189	9.23813308153804	4.44778942067671	176.419092922752	24.586690428132	29.9593838521129	0	0	0	0	4.89990973085048	0	0	0	36.3982024107697	24.2654682738464	43.4962304584925	12.7971838159611	19.6867806972815	16.4598347036132	0	4.89990973085048	0	6.1039663877483	51.3403712662038	60.6636706846161	0	17.2485354998517	14.3736356384506	5.68738627468356	17.2485354998517	0	67.6573924436335	0	0	0	60.6636706846161	0	10.7724484289296	0	65.4	6.1039663877483	10.2130547896814	0	12.3563937977968	12.2942682391965	48.3883721605474	0	19.2425316782008	42.4645694792313	15.8661865301626	9.4737259076001	11.3579748711505	0	4.57903455783871	22.0974267827906	1.11364828423669	1.78737684106808	18.9977710263059	-0.587614166036786	4.2905458036699	1.69716933230978	0.333333333333333	30	2	6	0	1	1	3	0	3	6	2	6	7	0	1	1	4	3.1159	118.7616	4.55284196865778
CHEMBL142635	COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	10.4996522251131	-0.521500220458554	10.4996522251131	0.292390902731361	0.667651121587156	392.499	364.275	392.209992756	152	0	0.141655016050062	-0.49458625454931	0.49458625454931	0.141655016050062	0.862068965517241	1.55172413793103	2.37931034482759	16.4899590810326	10.1105478879909	2.21150304359055	-2.3686882961407	2.28310300786662	-2.48939277569271	5.87665253467701	0.066787280685252	1.28143564924752	932.816906804144	20.0538309960614	16.8289812848224	16.8289812848224	14.2415147406675	10.1333302882671	10.1333302882671	7.40161755508656	7.40161755508656	5.44795093682807	5.44795093682807	3.92064735816198	3.92064735816198	-2.76	6085695.45156105	19.5518472343603	9.15880130746337	4.63363943491616	171.624859170556	19.4801630332913	24.209872018829	0	0	0	0	4.89990973085048	0	0	0	48.5309365476929	23.5853254198496	38.1100062440277	12.7971838159611	14.5802533024408	16.4598347036132	0	4.89990973085048	0	6.1039663877483	51.3403712662038	66.7300377530777	0	11.4990236665678	14.3736356384506	5.68738627468356	11.4990236665678	0	62.5508650487928	0	0	0	66.7300377530777	0	10.7724484289296	0	45.17	6.1039663877483	5.10652739484071	0	0	13.1516383704255	54.1378839938313	0	7.10979754127753	48.5309365476929	27.9989206670858	9.4737259076001	11.4223701257801	0	4.6362731557397	12.7214804846875	1.13378474118633	1.72927248834342	22.2871034538858	-0.521500220458554	4.54817435807605	1.70970807942628	0.333333333333333	29	1	5	0	1	1	3	0	3	5	1	5	7	0	1	1	4	3.4103	117.0968	4.50584540598156
CHEMBL4441888	COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1	6.63397876782843	-0.610560969956037	6.63397876782843	0.089017227261275	0.569981913952041	444.575	412.319	444.241292884	172	0	0.145462813741149	-0.49458625454931	0.49458625454931	0.145462813741149	0.787878787878788	1.39393939393939	2.03030303030303	16.5924158475909	9.79930300681538	2.46805348835987	-2.4684892678645	2.40816699586882	-2.56557167794521	5.58263182595956	-0.194357866777184	1.36875001434179	980.08207680126	22.5120146328045	19.2291735685417	19.2291735685417	16.308828308725	11.7799356376413	11.7799356376413	8.63510085715152	8.63510085715152	6.81298186172709	6.81298186172709	5.15808881778906	5.15808881778906	-2.86	64659510.0650334	21.9581278439617	9.95693247209142	4.36292463425424	196.04365339746	19.1104985922506	17.4545290320159	0	0	0	0	4.89990973085048	0	0	0	72.7964048215393	23.2596371203172	32.7237820295629	26.0109477449869	14.2105888614001	5.68738627468356	0	4.89990973085048	0	11.705017198732	57.9472532307167	96.0560419418566	0	5.74951183328391	9.63677268465053	5.68738627468356	5.74951183328391	0	64.051219618465	15.0747767185838	0	11.126902983394	84.9291389584626	0	0	0	34.17	5.60105081098369	0	0	6.1039663877483	13.2137639290258	49.6001968462408	5.68738627468356	7.10979754127753	12.1327341369232	82.5962242832403	14.2105888614001	18.6675851666289	0	4.91775447215923	0	2.84956256567774	0.932533335489616	29.355195739878	-0.089017227261275	5.87804471188209	1.7383412355457	0.357142857142857	33	0	5	0	2	2	3	0	3	5	0	5	6	0	2	2	5	4.1764	131.003	4.60205999132796
CHEMBL463625	COc1ccccc1NC(=O)n1nc(N)c2ccccc21	12.3877891156463	-0.395925925925926	12.3877891156463	0.320163585495927	0.75675551079988	282.303	268.191	282.111675688	106	0	0.346754546304768	-0.494578476428787	0.494578476428787	0.346754546304768	1.19047619047619	1.9047619047619	2.71428571428571	16.4664558305048	10.2316975617227	2.14490760317256	-2.09350914243163	2.24378846315667	-2.20606146968181	6.00592492042211	0.25145801137619	1.97867835491383	810.29376177624	14.8196264773794	11.4070761946343	11.4070761946343	10.2027086004072	6.38069264715173	6.38069264715173	4.44462899549428	4.44462899549428	3.15687145164025	3.15687145164025	2.16127888476777	2.16127888476777	-3.02	96772.8811575905	12.9859609158708	5.16290903843159	2.26891070671906	120.672099753222	15.7873190349686	5.74951183328391	5.81786277783503	0	0	6.03111451233807	0	4.79453718407182	4.68180293514519	5.09868180830104	24.2654682738464	24.2654682738464	5.3862242144648	18.3138845335774	9.53140013787187	28.4392884969377	0	9.78048474344623	0	0	18.1602536224461	48.5309365476929	0	5.74951183328391	15.7873190349686	16.2997862365904	5.74951183328391	0	22.9213967970618	0	0	0	48.5309365476929	0	10.9029249320811	0	82.17	6.03111451233807	4.79453718407182	0	0	22.7714616034188	5.3862242144648	4.68180293514519	25.3088987466624	30.331835342308	10.4154704123074	10.4705304309622	6.45282352292769	0	12.3877891156463	7.59033176387839	7.05500377928949	0.899129897329303	14.0670193216175	0	0	1.54790259931133	0.066666666666667	21	3	6	0	0	0	2	1	3	5	2	6	2	0	0	0	3	2.7073	81.5561	4.08039897621589
CHEMBL3286427	COc1ccccc1Nc1cc(C)nc(SCc2nc3ccccc3[nH]2)n1	5.38865614150683	0.672848639455782	5.38865614150683	0.672848639455782	0.374454779718215	377.473	358.321	377.131031228	136	0	0.189675081077077	-0.49458009662263	0.49458009662263	0.189675081077077	1.03703703703704	1.85185185185185	2.7037037037037	32.1665550398425	10.2613610939692	2.08439844716174	-2.11033823328257	2.27628375444759	-1.99884342075924	7.97908656439118	0.416546733163462	1.51321008941678	1045.86089659232	18.6396174336883	15.0613965713208	15.8778931522485	13.2078412358562	8.53241670018457	9.51801525983805	5.99174547096147	6.93424411182121	3.97981716955135	4.83836482460196	2.76269114564522	3.5366669422786	-3.06	2412221.33088725	17.3586437567274	7.67135369805389	4.03319938431524	160.976704208884	15.0376300787536	17.3917791091189	5.15643648182071	0	0	0	0	14.9519355628416	0	0	36.0273532232376	31.1892054735371	11.7602950633101	29.5834388579404	4.73686295380005	34.3005354371422	0	19.9359140837888	0	17.8330272882581	12.4265861452839	66.1156361090029	0	5.74951183328391	10.0536515578064	11.5052490525186	5.74951183328391	11.7618849493911	27.0457116250664	5.75285360674679	6.92373719969062	11.5183324928484	59.7537400979752	0	11.0334014352325	0	75.72	0	0	0	0	10.9092900885675	39.8064948138834	0	18.8716824906686	61.5210408158451	25.2527026877952	4.73686295380005	5.38865614150683	1.55037834887041	17.0720127289004	4.01317756539663	3.77260739985113	3.08478744373173	17.6732494452212	0	1.95866459855547	1.65313299463288	0.15	27	2	6	0	0	0	2	2	4	6	2	7	6	0	0	0	4	4.70582	108.7004	4.14984407757791
CHEMBL4457874	COc1ccccc1Nc1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12	12.7550789567439	-4.34107601247581	12.7550789567439	0.448983607331822	0.266704200520687	441.478	423.334	441.112267856	158	0	0.415909844904249	-0.494580094305135	0.494580094305135	0.415909844904249	0.903225806451613	1.61290322580645	2.35483870967742	32.16655530283	10.1422084708383	2.29420328441615	-2.13050981788644	2.32596008602216	-2.03924575806726	7.97926095702369	-0.137136711332769	1.59968358855561	1196.7793118845	21.8467242148749	16.4801272024174	17.2966237833451	14.936002853667	9.39616675005474	10.3817653097082	6.68057803119597	7.62307667205571	4.59195494874242	5.51039892495537	3.02843069431813	3.8353816075076	-3.26	11150656.727641	20.9904397069213	8.85088154696614	4.90916053702268	181.044502015702	10.0536515578064	11.5673746111189	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	48.1600873601608	41.9616539024667	11.1390778212116	23.8773360252744	17.9081080968245	34.1700589339908	0	9.96795704189442	0	17.085588606011	12.4265861452839	83.9233078049333	0	5.74951183328391	10.0536515578064	24.676494195543	5.74951183328391	11.7618849493911	17.077754583172	11.9291521241903	0	11.126902983394	77.9528413033601	0	10.9029249320811	0	47.04	11.7397500091405	13.1712451430245	0	0	22.4766646996864	34.2864968353848	23.8946190863143	7.10979754127753	48.5309365476929	15.2847456459007	4.73686295380005	43.6727577153301	1.36166826761569	9.2412215765936	4.69269890994481	1.63690372810662	1.76303006535774	20.288333293376	-4.34107601247581	0	1.60112912281789	0.130434782608696	31	1	4	0	0	0	3	1	4	5	1	8	6	0	0	0	4	6.6931	116.8197	4.84955059053912
CHEMBL2312227	COc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1	6.6992211147672	-0.610097762979031	6.6992211147672	0.069052185689091	0.531056505084947	419.521	390.289	419.209658408	162	0	0.160712639814645	-0.492870021218039	0.492870021218039	0.160712639814645	0.870967741935484	1.48387096774194	2.12903225806452	16.5933683648083	9.85551107928136	2.40886949730948	-2.4172792339567	2.37222215169551	-2.4924917376813	5.39141083396431	-0.182578993581335	1.36558400832326	892.906593048344	21.3573140944253	17.8287811056326	17.8287811056326	15.3156283599985	10.6482226172827	10.6482226172827	7.51749894402194	7.51749894402194	5.43461018894682	5.43461018894682	3.90567678256729	3.90567678256729	-2.86	18314069.0746406	21.3750216500038	10.4431603696765	5.07446586173441	183.463340394904	24.2642404192065	12.2079327754966	11.4990236665678	0	0	0	0	0	0	0	72.7964048215393	23.2596371203172	13.0895128118252	26.4275278580517	18.9474518152002	0	0	5.31678860400633	0	11.705017198732	40.0199562466414	96.0560419418566	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	46.1239226343897	15.0747767185838	0	11.126902983394	84.9291389584626	0	0	0	48.95	5.60105081098369	0	0	6.1039663877483	32.9101587053639	22.6259266499618	0	7.10979754127753	60.6636706846161	29.5822568778528	18.9474518152002	23.9100098299502	0	0	3.43272219072814	1.59435772461755	1.4844829068844	28.2887946173475	-0.069052185689091	2.96326401218256	1.6454209039787	0.307692307692308	31	1	5	0	1	1	3	0	3	5	1	5	9	0	1	1	4	4.0228	120.7147	4.58502665202918
CHEMBL4559278	COc1ccccc1OCCNCC1OCCOC1(c1ccccc1)c1ccccc1	6.49416938574226	-0.655478770409551	6.49416938574226	0.169156116150164	0.531056505084947	419.521	390.289	419.209658408	162	0	0.16071263981473	-0.492870021218039	0.492870021218039	0.16071263981473	0.838709677419355	1.45161290322581	2.09677419354839	16.5925384410806	9.80175537292854	2.45713320118005	-2.44327255783197	2.39950935271453	-2.53432550111266	5.39664692879703	-0.187019182757423	1.45427164013823	892.906593048344	21.3573140944253	17.8287811056326	17.8287811056326	15.3425018135362	10.6750960708204	10.6750960708204	7.37904074012622	7.37904074012622	5.52602279128973	5.52602279128973	4.08696232261254	4.08696232261254	-2.86	18874946.5282795	21.3750216500038	10.4431603696765	4.74256773658272	183.463340394904	24.2642404192065	18.3118991632449	11.4990236665678	0	0	0	0	0	0	0	72.7964048215393	23.2596371203172	13.0895128118252	20.3235614703034	18.9474518152002	0	0	5.31678860400633	0	11.705017198732	40.0199562466414	96.0560419418566	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	46.1239226343897	15.0747767185838	0	11.126902983394	84.9291389584626	0	0	0	48.95	5.60105081098369	0	0	6.1039663877483	32.9101587053639	22.6259266499618	0	7.10979754127753	60.6636706846161	29.5822568778528	18.9474518152002	23.9699783125543	0	0	3.48630243764172	1.53520996996263	1.47745707632944	28.3345810646002	-0.169156116150164	2.9691914900378	1.64643576502416	0.307692307692308	31	1	5	0	1	1	3	0	3	5	1	5	9	0	1	1	4	4.0228	120.7147	4.88605664769316
CHEMBL493283	COc1ccccc1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1	6.49416938574226	-0.577387014850645	6.49416938574226	0.007582514487276	0.531056505084947	419.521	390.289	419.209658408	162	0	0.160712639814645	-0.492870021218039	0.492870021218039	0.160712639814645	0.870967741935484	1.48387096774194	2.06451612903226	16.5920741351575	9.85726815760703	2.39988002500059	-2.40818380971776	2.36594564748817	-2.48168975080847	5.39115807541736	-0.175151287656967	1.29037754394963	882.906593048344	21.3573140944253	17.8287811056326	17.8287811056326	15.3156283599985	10.6482226172827	10.6482226172827	7.50652790255633	7.50652790255633	5.49561442291089	5.49561442291089	3.8270497433278	3.8270497433278	-2.86	18614212.1572338	21.3750216500038	10.4431603696765	5.07446586173441	183.463340394904	24.2642404192065	12.2079327754966	11.4990236665678	0	0	0	0	0	0	0	72.7964048215393	23.2596371203172	13.0895128118252	26.4275278580517	18.9474518152002	0	0	5.31678860400633	0	11.705017198732	40.0199562466414	96.0560419418566	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	46.1239226343897	15.0747767185838	0	11.126902983394	84.9291389584626	0	0	0	48.95	5.60105081098369	0	0	6.1039663877483	32.9101587053639	22.6259266499618	0	7.10979754127753	60.6636706846161	29.5822568778528	18.9474518152002	23.8646263989459	0	0	3.3989132968002	1.64079367873222	1.49003068861266	28.2637109125279	-0.007582514487276	2.95488686869121	1.64462067017709	0.307692307692308	31	1	5	0	1	1	3	0	3	5	1	5	9	0	1	1	4	4.0228	120.7147	5.10790539730952
CHEMBL452437	COc1ccccc1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1	6.1255174110635	0.006092515505845	6.1255174110635	0.006092515505845	0.747112291342579	343.423	318.223	343.17835828	134	0	0.160712639814645	-0.492870021218039	0.492870021218039	0.160712639814645	1	1.76	2.56	16.5830415404436	10.0995260497524	2.23328783101174	-2.30299135195537	2.25320701151429	-2.39462057288625	5.38734752508783	-0.137867275894829	1.37325113508689	634.603096800859	17.3217801884925	14.5193800288741	14.5193800288741	12.3645046429557	8.61248716438873	8.61248716438873	5.89831931060923	5.89831931060923	4.07852990849451	4.07852990849451	2.80117192804188	2.80117192804188	-2.08	759731.566512992	17.7337114206875	9.41538633551297	5.19455044246266	148.40624618884	24.2642404192065	12.7108483522612	11.4990236665678	0	0	0	0	0	0	0	42.4645694792313	17.6961856286202	13.0895128118252	26.4275278580517	18.9474518152002	0	0	5.31678860400633	0	12.2079327754966	40.0199562466414	60.1607551078515	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	46.1239226343897	9.4737259076001	0	11.6674178794453	54.5973036161545	0	0	0	48.95	0	0	0	12.2079327754966	19.8206458935388	30.15198797009	0	7.10979754127753	42.4645694792313	17.4495227409296	18.9474518152002	22.8362276170157	0	0	3.36403470647518	1.15898700305755	1.50500750813466	17.8532595452952	0.05259021643807	3.25369025656308	1.64286981368723	0.4	25	1	5	0	1	1	2	0	2	5	1	5	8	0	1	1	3	2.8203	96.2337000000001	4.10237290870956
CHEMBL494908	COc1ccccc1OCCNC[C@@H]1CO[C@@H](c2ccccc2)CO1	5.92046568203855	0.033637788730994	5.92046568203855	0.033637788730994	0.747112291342579	343.423	318.223	343.17835828	134	0	0.160712639814645	-0.492870021218039	0.492870021218039	0.160712639814645	0.96	1.72	2.44	16.5823982895705	10.1023684956163	2.22468956499936	-2.2958424875926	2.25190990223892	-2.39238420940917	5.38734023329995	-0.133081089565537	1.31330268110521	626.603096800859	17.3217801884925	14.5193800288741	14.5193800288741	12.3645046429557	8.61248716438873	8.61248716438873	5.89144573522268	5.89144573522268	4.11544794541669	4.11544794541669	2.75542507875316	2.75542507875316	-2.08	766935.308262437	17.7337114206875	9.41538633551297	5.19455044246266	148.40624618884	24.2642404192065	12.7108483522612	11.4990236665678	0	0	0	0	0	0	0	42.4645694792313	17.6961856286202	13.0895128118252	26.4275278580517	18.9474518152002	0	0	5.31678860400633	0	12.2079327754966	40.0199562466414	60.1607551078515	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	46.1239226343897	9.4737259076001	0	11.6674178794453	54.5973036161545	0	0	0	48.95	0	0	0	12.2079327754966	19.8206458935388	24.588536478393	5.563451491697	7.10979754127753	42.4645694792313	17.4495227409296	18.9474518152002	22.8133442623739	0	0	3.34662100025195	1.16584960605069	1.50761134832369	17.840492573777	0.108844862301163	3.24147612033029	1.64242689325804	0.4	25	1	5	0	1	1	2	0	2	5	1	5	8	0	1	1	3	2.8203	96.2337000000001	4.52143350440616
CHEMBL3627830	COc1nc2ccccc2c2c(=O)c3ccc(Cl)cc3sc12	12.9616496598639	-0.016373456790123	12.9616496598639	0.016373456790123	0.377917933658225	327.792	317.712	327.01207724	108	0	0.23173184089082	-0.479953909633948	0.479953909633948	0.23173184089082	1.13636363636364	1.95454545454545	2.77272727272727	35.495691795666	10.0969485012837	2.1478496170012	-2.08384225193209	2.34978114324804	-2.03424240504295	7.24598744323981	0.405389548550364	2.34510657217408	1104.39620841983	15.2672202345721	11.5913748242282	13.1638003511743	10.6858718480016	6.67632484429837	7.87078589823533	4.91402089226845	6.40265551406368	3.6374048894586	5.01304824478626	2.64323687363075	4.07753889199664	-2.17	163370.246029727	13.4899870032918	4.93453299727671	1.87999700522892	134.290171196822	4.73686295380005	4.6999199164691	5.42879039190054	5.87998833643537	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	29.8000410956173	24.2654682738464	20.49500165914	18.0127224733586	4.73686295380005	54.0129389621161	0	4.98397852094721	0	0	7.10979754127753	57.710530368945	0	5.87998833643537	10.1656533457006	0	5.87998833643537	22.9377257681672	12.0937760622247	0	0	0	47.2591066633031	5.02263331374133	31.0752131939488	0	39.19	0	4.79453718407182	0	5.42879039190054	21.6750700791063	20.3027647650193	11.3367858779347	25.3088987466624	24.2654682738464	4.98397852094721	16.3378028440326	6.98173926051902	7.52234801916124	17.4701714852608	2.7724016334929	0.73775944122505	0.470069916855631	12.9245660684903	0	0	1.56538861943955	0.058823529411765	22	0	3	0	0	0	2	2	4	4	0	5	1	0	0	0	4	4.6249	92.4640000000001	5.41005039867429
CHEMBL4072061	COc1ncc(-c2ccc3ncc(NC(=O)C4CCCCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	14.2626784340179	-4.44614967304446	14.2626784340179	0.048525377332612	0.265016078240636	582.629	554.405	582.174847436	214	0	0.264493881690356	-0.493798662963433	0.493798662963433	0.264493881690356	0.902439024390244	1.68292682926829	2.39024390243902	32.2332736659079	9.88435786020804	2.24086816850565	-2.21281163188211	2.37114772909471	-2.24583702440946	7.92350545014079	-0.120288669607905	1.49681131594571	1726.37257399441	29.1476891231961	22.4088824776305	23.2253790585583	19.6950403282045	12.9979664857512	14.4811297333456	9.72230801964085	11.3731321458868	7.06207739662022	8.4608348665936	4.99512702366049	6.10367434888394	-4.32	1448306123.6444	28.2174087899997	11.6544525785332	5.92063209993051	235.525383525835	14.7905145116064	27.9046977069767	5.74951183328391	11.7871680657869	10.0232911534076	0	14.5006105694711	22.1826056006258	0	0	25.3288319372396	48.7369300798571	29.1307923923979	25.9331393717844	31.4668901713505	38.2081683642073	0	9.96795704189442	5.91790604616139	36.9995915901478	24.2584785510135	66.4926983045492	0	22.7564031531133	19.5126093760585	20.1556026447168	11.6295001697193	0	38.5125288381299	14.8178283374794	17.5523477282532	32.1041081146301	59.7537400979752	0	22.029827915475	0	119.51	26.5532163110171	21.9931642637504	0	23.3924603866318	39.5330930919041	44.2368422515533	26.4828057226298	24.3959447769979	0	20.0068405103528	9.4737259076001	66.6529651260474	0	20.8657630790259	3.59288116997853	2.16555978127428	-1.85637165869664	8.99651639035787	7.9573116098251	0	-1.62462549781237	0.275862068965517	41	2	9	1	0	1	2	2	4	7	2	12	8	1	0	1	5	5.91180000000001	150.4492	5.17848647159523
CHEMBL4061892	COc1ncc(-c2ccc3ncc(NC(=O)CN(C)CCO)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	14.2412627291875	-4.46652230718919	14.2412627291875	0.041483050535631	0.240987090887653	587.605	560.389	587.165011024	216	0	0.264493881690356	-0.493798658486738	0.493798658486738	0.264493881690356	1	1.78048780487805	2.46341463414634	32.2332736875012	10.0350459413938	2.2246739997611	-2.16693969981943	2.36350515810587	-2.31740298820305	7.92350477990584	-0.1166543458544	1.70127898662615	1703.67672375331	29.733475560823	22.3117458370677	23.1282424179955	19.5544123357112	12.1422450543724	13.6254083019668	8.90768952700364	10.5585136532496	5.9975790597815	7.39633652975488	4.0802097283871	5.18875705361056	-4.4	867287496.95908	29.5794918885828	12.4110053698937	6.67429057285578	234.35539787297	19.8970419064471	27.9046977069767	5.74951183328391	11.7871680657869	10.0232911534076	0	19.4005203003216	22.1826056006258	0	0	6.06636706846161	42.9429588166822	29.7576427521491	39.0847777422099	36.5734175661912	38.2081683642073	0	14.8678667727449	0	4.89548347551778	51.0025453100287	66.4926983045492	0	22.7564031531133	19.5126093760585	20.1556026447168	11.6295001697193	0	75.2630327228364	14.8178283374794	11.6344416820918	0	59.7537400979752	0	22.029827915475	0	142.98	26.5532163110171	21.9931642637504	0	30.6261927108959	46.0778494978167	12.1327341369232	32.6796492942428	30.1466829189125	0	20.0068405103528	14.5802533024408	66.4224266266715	0	21.9928140418604	12.3777977456681	1.87842605877096	-2.21853671789893	8.76809537175169	2.93054297993362	0.288192829793473	-0.023092269884099	0.222222222222222	41	3	11	0	0	0	2	2	4	9	3	14	11	0	0	0	4	3.2556	148.457	5.69897000433602
CHEMBL4093445	COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1	13.3235171828942	-4.05225691547287	13.3235171828942	0.059944165912859	0.304727052875411	581.626	553.402	581.174432836	214	0	0.261570139668444	-0.49379865848673	0.49379865848673	0.261570139668444	0.975609756097561	1.73170731707317	2.4390243902439	32.2332729749486	10.03502494431	2.19942508746444	-2.25492181044329	2.36264562298617	-2.4073190423808	7.92341767718821	-0.11784461075397	1.45142958870225	1677.95763599627	28.9845524163796	22.3863798905851	23.2028764715129	19.767519973276	12.6667328248908	14.1498960724852	9.21399631848498	10.8963985598945	6.51374931226762	7.89515922119515	4.47220924121614	5.52019887844147	-4.33	1584416836.68234	28.2077719485802	12.0420026089529	6.37088414950153	235.868284908222	19.5273774654065	17.191993390413	5.74951183328391	11.7871680657869	10.0232911534076	0	19.4005203003216	17.792190552951	0	0	6.06636706846161	48.0280209709283	30.2360320896	50.5871431822406	31.8133380774757	38.2081683642073	0	14.8678667727449	0	4.89548347551778	57.106511697777	66.7418445319649	0	22.7564031531133	19.5126093760585	15.7651875970419	11.6295001697193	0	76.2604717157439	19.5546912912795	5.8172208410459	0	65.8201071664368	0	22.029827915475	0	131.98	15.8405119944535	17.6027492160756	0	28.9147942219008	59.7700027642935	12.1327341369232	26.3523292194783	24.5264212801494	17.0326438677737	20.0068405103528	14.2105888614001	57.9962425424314	0	23.3775649938878	3.5285685763662	2.42613692514396	-0.248328815464893	11.4762409280247	3.09611526229276	2.76530409367089	-1.16784450635284	0.25	41	2	11	0	1	1	2	2	4	9	2	13	9	0	1	1	5	3.5246	151.1752	5.73754891026957
CHEMBL4083504	COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	14.2670614792303	-4.45792821176916	14.2670614792303	0.060048275508154	0.295877394563267	599.616	572.4	599.165011024	220	0	0.264493881690356	-0.49379865848673	0.49379865848673	0.264493881690356	0.976190476190476	1.76190476190476	2.47619047619048	32.233273776331	10.0350248119223	2.22728235236264	-2.25492247111228	2.3639263376067	-2.40731906603055	7.92350611079095	-0.117845312420889	1.46170054793787	1748.83292660092	29.8547959043826	22.6869940944047	23.5034906753325	20.1782035757989	12.7723817280621	14.2555449756565	9.33482002616571	10.9856441524116	6.57325274735322	7.9720102173266	4.54765837983962	5.65620570506307	-4.4	2234517779.9179	29.1047152366864	12.2241777702817	6.24657704506681	240.033820311148	19.5273774654065	27.9046977069767	5.74951183328391	11.7871680657869	10.0232911534076	0	19.4005203003216	22.1826056006258	0	0	6.06636706846161	35.895286834005	36.3023991580616	45.6916597067228	36.2037531251505	38.2081683642073	0	14.8678667727449	0	4.89548347551778	57.106511697777	66.4926983045492	0	22.7564031531133	19.5126093760585	20.1556026447168	11.6295001697193	0	76.2604717157439	19.5546912912795	11.6344416820918	0	59.7537400979752	0	22.029827915475	0	131.98	26.5532163110171	21.9931642637504	0	24.019310746383	65.8363698327551	12.1327341369232	32.6796492942428	18.1991012053848	4.89990973085048	20.0068405103528	14.2105888614001	71.9484885329975	0	22.6367174297442	3.45347147400137	2.0220205623306	-2.03780541749581	8.89656099227347	2.99860966324184	2.66962483127354	-1.67102140170007	0.25	42	2	11	0	1	1	2	2	4	9	2	14	9	0	1	1	5	3.6637	151.1332	7.09691001300806
CHEMBL4080073	COc1ncc(-c2ccc3ncc(NC(C)=O)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	14.156962571433	-4.4366782342491	14.156962571433	0.057568814562862	0.37627498704764	514.51	494.35	514.11224718	186	0	0.264493881690356	-0.49379866537972	0.49379866537972	0.264493881690356	0.916666666666667	1.69444444444444	2.36111111111111	32.2332732649212	10.0351923915889	2.22271002607325	-2.1438774545252	2.36265012716932	-2.15472761573775	7.92350031304003	-0.113756021111118	1.78610295229148	1595.48985311916	26.0348049480737	19.2959983025082	20.1124948834359	17.1225606831331	10.3927947702287	11.875958017823	7.5793096013495	9.23013372759543	5.13894608555038	6.53770355552376	3.58520530169144	4.6937526269149	-4.32	82373952.214101	24.7934924150812	9.73848984917171	4.88685112749012	204.706504107381	14.7905145116064	27.9046977069767	5.74951183328391	11.7871680657869	10.0232911534076	0	14.5006105694711	22.1826056006258	0	0	6.06636706846161	35.895286834005	30.1366235459271	25.9331393717844	31.4668901713505	38.2081683642073	0	9.96795704189442	0	11.8192206752084	24.2584785510135	66.4926983045492	0	22.7564031531133	19.5126093760585	20.1556026447168	11.6295001697193	0	38.5125288381299	14.8178283374794	11.6344416820918	6.92373719969062	59.7537400979752	0	22.029827915475	0	119.51	26.5532163110171	21.9931642637504	0	17.4745543404704	39.5330930919041	12.1327341369232	39.6033864939335	18.1991012053848	0	20.0068405103528	9.4737259076001	65.9649628392767	0	19.3077655579923	3.25344213201766	2.02793765838652	-2.10297234603003	8.82530009895608	2.95088647551178	1.36455658955681	-1.67521233900112	0.125	36	2	9	0	0	0	2	2	4	7	2	12	7	0	0	0	4	4.3514	129.5482	5.90657831483776
CHEMBL4074980	COc1ncc(-c2ccc3ncc(NCC4CCCCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	14.2595129247587	-4.40899621041022	14.2595129247587	0.002952544932128	0.241380912622934	568.646	538.406	568.19558288	210	0	0.264493881690356	-0.493813230565267	0.493813230565267	0.264493881690356	0.9	1.7	2.425	32.2332735706407	9.89100259866523	2.22528371563539	-2.22713008163988	2.36919649141564	-2.1714149489914	7.92350317400846	0.372098378202596	1.47732512350147	1643.15922643251	28.277445635193	22.2077409683532	23.024237549281	19.2843567256816	13.0169688869816	14.500132134576	9.78306006878405	11.43388419503	7.13417876446034	8.53293623443372	5.07799793038888	6.18654525561234	-3.99	975626609.680166	27.5721250898223	11.6293152961847	5.78907451607294	231.363861425791	14.7905145116064	22.2173114322931	5.74951183328391	5.87998833643537	10.0232911534076	0	9.7060733853993	22.1826056006258	0	0	25.3288319372396	54.6548361260185	29.7576427521491	31.620525646468	26.6723529872787	32.3009886348558	0	9.96795704189442	5.91790604616139	36.9995915901478	30.8032349569261	66.4926983045492	0	22.7564031531133	19.5126093760585	20.1556026447168	11.6295001697193	0	39.150105514691	10.0232911534076	17.5523477282532	32.1041081146301	59.7537400979752	0	22.029827915475	0	102.44	26.5532163110171	17.1986270796786	0	11.5673746111189	23.2972364396039	40.8312532412974	45.2802727243692	19.5034846845037	18.1991012053848	20.0068405103528	9.4737259076001	66.8076460508277	0	8.14681862073714	4.28936265146001	2.83181108376701	-0.818303002729009	9.36471991559512	9.56460070447531	0.850982501046479	-1.45430519184646	0.310344827586207	40	2	8	1	0	1	2	2	4	7	2	11	9	1	0	1	5	6.3852	150.3092	5.04575749056068
CHEMBL4090377	COc1ncc(-c2ccc3ncc(NCc4ccccc4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	14.2502791725086	-4.42246820725877	14.2502791725086	0.021119990484688	0.227021147253159	562.598	538.406	562.148632688	204	0	0.264493881690356	-0.493813073873351	0.493813073873351	0.264493881690356	0.825	1.625	2.35	32.2332735611742	10.0345983984354	2.2227453932434	-2.1510806594147	2.36518619356833	-2.15470389375543	7.9235041674281	0.400003705494205	1.50582728655612	1801.93153563286	28.277445635193	21.481608139179	22.2981047201067	19.2843567256816	12.0564610087062	13.5396242563006	8.73727533374836	10.3880994599943	6.15403384081572	7.5527913107891	4.22558893419575	5.33413625941921	-4.77	975626609.680166	26.8219176755137	11.1474106872293	5.49884705591712	229.237134099004	14.7905145116064	22.2173114322931	5.74951183328391	5.87998833643537	10.0232911534076	0	9.7060733853993	22.1826056006258	0	0	36.3982024107697	41.458738325702	29.7576427521491	31.620525646468	26.6723529872787	32.3009886348558	0	9.96795704189442	0	11.4402398814304	24.2584785510135	102.387985138554	0	22.7564031531133	19.5126093760585	20.1556026447168	11.6295001697193	0	32.6053491087784	16.5680475593202	11.6344416820918	5.563451491697	90.0855754402833	0	22.029827915475	0	102.44	26.5532163110171	17.1986270796786	0	11.5673746111189	40.6916252833519	23.082409843085	19.3730081813522	13.3066411128906	48.5309365476929	20.0068405103528	9.4737259076001	66.6869231685012	0	8.06540443463106	4.08447146350334	3.71308000934793	-1.54355060661422	19.1256047860001	3.23002742201384	0.574038056602035	-1.51933206731856	0.103448275862069	40	2	8	0	0	0	3	2	5	7	2	11	9	0	0	0	5	6.0051	149.0132	5.36451625318509
CHEMBL521851	CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1	11.8446932167671	-3.13476112038238	11.8446932167671	0.5291825569253	0.432644649972926	513.649	486.433	513.161679724	184	0	0.210789562121718	-0.37777586534916	0.37777586534916	0.210789562121718	1.08571428571429	1.88571428571429	2.65714285714286	32.2332744260009	10.1071815941343	2.24975892049108	-2.3236240501625	2.35982297047051	-2.47247865561622	7.87896219766542	0.12225332568113	1.35627967819339	1469.07672983966	23.9929885848168	19.4752354019461	21.1082285638016	16.9536409438721	11.6867841378846	14.3515923380769	8.97231639676844	12.0915042057736	6.62076517233904	9.02892417160803	4.75494456337987	6.7365713192349	-2.64	178545433.227119	22.8006320355451	9.09992094821842	4.51705349972035	207.120328561141	9.63677268465053	0	11.642267275835	10.0232911534076	0	0	9.99859153915152	18.3857540262234	9.40389779959727	11.3367858779347	12.1327341369232	12.1327341369232	61.6401177412511	41.3996980358519	13.154659938129	48.2974853753438	0	29.3704463806432	0	6.54475640591258	63.6379812788632	35.3394590391608	0	11.3878559896969	4.89990973085048	5.81786277783503	0	11.3367858779347	96.5263149129848	21.3049105131202	0	4.8771471937013	30.4623118454595	0	32.5074015558633	0	107.55	10.0232911534076	8.41779698432894	0	0	32.1276812388509	65.2246418652613	11.1329163772127	15.642001869231	24.3959447769979	26.0635501467646	14.7048199956945	31.9134068074247	1.72720501858151	15.8453608269269	8.22842869402476	2.84947314256991	1.64264091908572	8.19117498047094	3.10112146977996	6.21928259485126	-3.13476112038238	0.434782608695652	35	1	10	0	2	2	1	3	4	9	1	12	5	0	2	2	6	2.1484	137.2285	6.39794000867204
CHEMBL3113283	CS(=O)(=O)Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12	11.7246891083237	-3.47950651402536	11.7246891083237	0.051785714285715	0.36353557888911	387.446	374.342	387.045981276	132	0	0.229339710347214	-0.506110783166904	0.506110783166904	0.229339710347214	1.15384615384615	1.92307692307692	2.69230769230769	32.2331276973344	10.0858621542005	2.16471262907269	-2.13094286038753	2.42598356818914	-2.09582542316624	7.99220667205485	0.468950234484403	1.89372298342895	1237.33997977784	18.3111903089421	13.4632994281827	15.0962925900381	12.4216348548854	7.46635359270846	10.1742617116944	5.572708486732	8.35181256784211	3.6713679214534	5.29606800081507	2.62079851961753	4.13298473252156	-2.85	1083230.58717052	16.6094430572261	6.14643615396187	3.03986246525347	152.312854720866	10.0905059157879	22.6194926043339	5.64717722076773	10.0232911534076	0	0	4.72209486445209	23.3697325471706	0	0	36.0273532232376	6.06636706846161	10.7724484289296	23.1659590084773	13.5243243791696	49.4088887447959	0	19.9359140837888	0	9.92144345418702	10.9778640479635	42.9864754918371	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	11.7618849493911	39.7160076464699	10.0232911534076	0	0	52.9079189460242	0	21.9363263673136	0	120.86	10.0232911534076	13.5243243791696	0	5.74951183328391	37.5451560961842	6.2557691835114	24.4165250989202	30.331835342308	0	24.6580089482409	0	25.9539432834148	1.19615551776266	15.807034047377	12.4075966080877	1.54005090230537	0.051785714285715	8.62059196440284	3.98568180972266	0	-3.47950651402536	0.0625	26	3	8	0	0	0	2	2	4	7	3	10	4	0	0	0	4	2.7344	99.886	4.4847886956722
CHEMBL3781356	CS(=O)(=O)c1ccc(-c2ccc3oc(=O)c4[nH]c(=O)n(-c5ccc(CC#N)cc5)c4c3c2)cc1	12.8496369669346	-3.32010417803115	12.8496369669346	0.04460712329264	0.399546855813015	471.494	454.358	471.088891644	168	0	0.362045869466789	-0.421076887504162	0.421076887504162	0.362045869466789	0.970588235294117	1.64705882352941	2.29411764705882	32.2277469270618	10.0304008050061	2.17643025342697	-2.08408347261618	2.29286457497144	-2.14170359071999	7.9030555433026	0.567823923907938	1.74862877245205	1836.78211068048	24.0348049480737	17.9018766760555	18.7183732569833	16.257370058713	10.2445046039477	12.135916142006	7.88750839704514	9.90324397178799	5.63041914982163	6.75888937704833	3.96780270457285	4.59827321725894	-4.42	57212367.3973663	21.4269933569607	7.86338581242863	3.59902321537112	192.788365914193	4.41715093705335	5.58302014164224	15.3539538540338	0	0	11.3153297172815	9.55107816873857	18.0068713524726	5.26189155473849	0	30.331835342308	53.0885568858607	11.6419933979762	28.5896134035359	12.8349479213823	31.8398989277571	5.26189155473849	9.55107816873857	0	11.3163050984438	6.2557691835114	93.1978933301999	0	22.8835105708698	11.3153297172815	0	0	0	24.2246443365789	16.2580747593435	11.3311128675308	5.563451491697	85.6317465337925	0	38.8169350494171	0	125.93	21.152582853699	18.0068713524726	0	16.83300581606	22.1733313484069	22.9461236586024	16.6998337847146	54.5973036161545	0	11.0531998337395	9.67904249179183	30.3788953220723	0	28.2257155017025	9.43749547229724	2.43302088225294	0	20.7002687810112	1.39470821869494	0	-3.32010417803115	0.08	34	1	8	0	0	0	3	2	5	7	1	9	4	0	0	0	5	3.56178	127.8005	4.5285615926107
CHEMBL3745881	CS(=O)(=O)c1ccc(-c2nc(SCCCNC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1	13.4888977128203	-3.35051541592992	13.4888977128203	0.186852607971831	0.112180636371775	568.652	543.452	568.12504012	202	0	0.243499514674898	-0.504259631901655	0.504259631901655	0.243499514674898	1.05128205128205	1.76923076923077	2.43589743589744	32.2277753381786	10.1602628343499	2.15586495090667	-2.06315535981779	2.2689881694721	-2.21939594962155	7.9867354268396	-0.11593351680255	1.38596593992228	1602.38903517329	27.9929885848168	20.7821477458531	22.4151409077086	18.5963753539639	11.7418642897629	14.6188743874747	8.47727510787081	11.5550824793424	5.47771279173576	7.53011793954665	3.4768955414793	4.86901815754893	-4.16	458382597.746287	27.8635597530941	12.135055279173	7.45426441794233	228.50845454231	15.5298433936877	5.8172208410459	27.1606813009852	11.0636162111722	0	0	4.79453718407182	22.4739934880961	0	5.09868180830104	17.8282520178527	78.723963906073	30.1928507947016	10.5828697502013	27.815804005757	33.582337921994	0	20.0812518683998	0	16.4727415802645	18.5533791961708	84.1867301926545	0	28.5742659309483	5.31678860400633	4.39041504767482	11.4990236665678	11.7618849493911	57.8558739639261	14.6317903204893	5.8172208410459	11.984273114623	82.8579778172501	0	23.1512623712144	0	134.41	9.8372531364175	27.815804005757	0	28.118907712483	46.5135618734836	6.2557691835114	60.3121275738285	35.0136382774532	0	15.3994489332546	0	38.7116393291389	1.38635426419271	16.8658795541902	26.6777990819756	1.81166086110445	-0.09980854700993	16.3654831054723	4.63598916838278	0.412185265149662	-3.35051541592992	0.148148148148148	39	3	9	0	0	0	3	1	4	9	3	12	10	0	0	0	4	4.1999	147.0191	4.63657606708282
CHEMBL3746849	CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1	13.482980553057	-3.35643257569324	13.482980553057	0.162185265149663	0.092262458852341	569.636	545.444	569.109055708	202	0	0.330261433919187	-0.504259631901577	0.504259631901577	0.330261433919187	1.05128205128205	1.76923076923077	2.43589743589744	32.2277753504579	10.1631563352521	2.15661761350757	-2.06314264238321	2.27010579025546	-2.02776648109871	7.98673246013375	-0.137158904958434	1.38596593992228	1601.73401314124	27.9929885848168	20.690396036317	22.3233891981724	18.5963753539639	11.6311101789964	14.5081202767081	8.35374494872123	11.4315523201929	5.37507182693068	7.42747697474157	3.40636615227763	4.77200233124761	-4.16	458382597.746287	27.8635597530941	12.135055279173	7.45426441794233	228.072137588209	14.9499177434815	5.8172208410459	27.1606813009852	5.15643648182071	0	5.96930528795185	0	27.268530672168	0	5.09868180830104	17.8282520178527	78.723963906073	23.6480943887891	17.1897517147143	32.552666959557	33.6444634805944	0	14.7644632643934	0	16.4727415802645	18.6155047547711	84.1867301926545	0	28.5742659309483	0	4.39041504767482	11.4990236665678	11.7618849493911	57.9801250811267	19.3686532742894	5.8172208410459	11.984273114623	82.8579778172501	0	23.1512623712144	0	131.61	21.6237792654152	27.815804005757	0	23.0013891065985	39.968805467571	6.2557691835114	60.3121275738285	35.0136382774532	0	10.0826603292482	4.73686295380005	43.8713883057859	1.34635426419271	16.7274158353693	23.8270707827463	1.74696950307976	-0.47091115471968	16.2164615354117	4.34616490534423	0.162185265149663	-3.35643257569324	0.148148148148148	39	2	9	0	0	0	3	1	4	10	2	12	10	0	0	0	4	4.6269	144.9684	4.995248844409
CHEMBL3747283	CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccccc3)nn2-c2ccc(Br)cc2)cc1	11.9362628737169	-3.29749577043866	11.9362628737169	0.244181452438396	0.098089264043738	598.544	574.352	597.039160348	190	0	0.330261415723286	-0.462498207767078	0.462498207767078	0.330261415723286	1.02702702702703	1.72972972972973	2.40540540540541	79.9187314050804	10.1807069515481	2.15494366289449	-2.06529214382423	2.26666397780282	-2.02747980459282	9.10300551066514	-0.137156435447229	1.40718027972543	1485.16551684379	26.2525016088107	19.9506693836963	23.1696590846665	17.7918449013236	11.3565463143068	15.0265546815759	8.0162768285215	12.0097597287848	5.17517401173692	7.75624467258606	3.32638528808465	4.95635422357374	-3.21	221250521.57742	26.8417884652141	12.3546557993107	7.63933561661964	228.185682286532	4.73686295380005	0	15.6616576344174	5.15643648182071	0	5.96930528795185	0	22.8781156244932	0	5.09868180830104	58.0236641896485	66.5912297691498	28.1208139046215	17.1897517147143	17.9491971222008	49.5744073785437	0	14.7644632643934	0	16.4727415802645	18.6155047547711	94.9749630043642	0	17.0752422643805	0	0	0	27.6918288473405	47.7670702914453	19.3686532742894	0	11.984273114623	99.4634314700057	0	23.1512623712144	0	91.15	9.8372531364175	13.2123341684008	0	17.4716707279825	23.1545162094934	21.28700877391	24.0936742397364	35.0232913158255	54.5973036161545	21.0286257062504	9.72084147474726	31.6464857437222	4.90710581875366	16.882038363102	5.2393063531988	2.50173864235312	0.875575654422086	23.8266606588048	4.96204227504751	0.289875594367769	-3.29749577043866	0.148148148148148	37	0	7	0	0	0	3	1	4	8	0	10	10	0	0	0	4	5.83910000000001	149.3808	4.65915945018767
CHEMBL3746738	CS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1	11.9975097605335	-3.31898897299345	11.9975097605335	0.117990710721591	0.106473505791719	537.619	514.435	537.102827456	190	0	0.330290553148487	-0.504259631901577	0.504259631901577	0.330290553148487	1.02702702702703	1.75675675675676	2.43243243243243	32.2277751481496	10.1632668304623	2.15422607275711	-2.06011058517195	2.26644600405938	-2.03929868447664	7.9870145423212	-0.136538828300505	1.42166621201299	1532.54264279901	26.4156383156272	19.6826750513108	21.3156682131663	17.7025285038466	11.0314443399688	13.9084544376806	7.85932393708159	10.9371313085532	5.09929742355502	7.02969410343776	3.27333957855895	4.54345372670043	-4.09	199593651.690337	25.9866729317492	11.3141714760454	6.77542296776255	217.541660070886	14.9499177434815	6.60688196451292	27.1606813009852	5.15643648182071	0	5.96930528795185	0	22.8781156244932	0	5.09868180830104	36.0273532232376	60.1704081462238	23.6480943887891	10.5828697502013	28.1622519118822	33.6444634805944	0	14.7644632643934	0	10.0519199573385	18.6155047547711	84.4358764200702	0	28.5742659309483	0	0	11.4990236665678	11.7618849493911	57.9801250811267	19.3686532742894	0	5.563451491697	88.9243448857117	0	23.1512623712144	0	131.61	15.8065584243694	23.4253889580822	0	23.0013891065985	27.8605975699614	11.943155458195	48.1793934369053	22.88090414053	30.331835342308	10.0826603292482	4.73686295380005	30.5154112211739	1.31108375138904	16.838299661716	23.9196110710604	2.03026148210072	-0.11776304626249	20.0927539727261	3.86134014836815	0.117990710721591	-3.31898897299345	0.115384615384615	37	2	9	0	0	0	3	1	4	10	2	11	9	0	0	0	4	4.0977	140.3934	4.83683862502298
CHEMBL2403611	CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)O/C2=C\c2ccc(O)cc2)cc1	13.4228940540788	-3.38469165689039	13.4228940540788	0.10157147476141	0.611725577361387	436.46	419.324	436.078072864	156	0	0.344439723951883	-0.507966250639253	0.507966250639253	0.344439723951883	0.838709677419355	1.38709677419355	1.96774193548387	32.2277467167746	9.94164075542922	2.31789759630423	-2.07873507982103	2.40567347999225	-1.98469454592409	7.90305031766357	-0.130584164825507	1.91031841282663	1318.22685477181	22.1729976285079	16.3719730202936	17.1884696012214	14.7193652562522	9.2621191233069	11.1535306613652	7.04307605846731	9.05881163321015	4.79806780535623	5.92653803258292	3.2848819316226	3.91535244430868	-3.71	9770270.55183192	20.5582508612411	7.84718485296632	4.26731839647927	178.210441866566	9.84339034864076	17.325897545986	9.8372531364175	0	0	5.96930528795185	0	17.6027492160756	0	0	36.3982024107697	59.1645769926945	11.8288737135807	10.468588005587	27.4461395647163	33.0287875913418	0	0	0	4.89548347551778	6.2557691835114	101.063145009332	0	5.74951183328391	0	4.39041504767482	5.74951183328391	0	25.7493988506329	19.3686532742894	5.8172208410459	16.690354475091	83.4510531687133	0	17.2222291669724	0	80.67	21.6237792654152	22.7092766109163	0	21.9772647105271	22.2634590051603	6.2557691835114	48.5309365476929	30.3414883806803	0	0	4.73686295380005	42.5740541238254	0	12.9214377441876	9.49929950885485	2.44294392216763	-0.666414709654021	17.9355452813714	2.76115911947089	0	-3.38469165689039	0.041666666666667	31	1	5	0	1	1	3	0	3	5	1	7	4	0	0	0	4	4.4435	114.9416	4.58863470140638
CHEMBL2403522	CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)O/C2=C\c2cccc3ccccc23)cc1	13.5590720503342	-3.38124914272236	13.5590720503342	0.171302795528987	0.349042388850808	470.521	451.369	470.098808308	168	0	0.344439726681673	-0.422186270475499	0.422186270475499	0.344439726681673	0.764705882352941	1.38235294117647	2.08823529411765	32.2277469303035	9.9362004842801	2.31953115994466	-2.08764639897744	2.41035024604978	-1.98473301883737	7.90305514832836	-0.130583627776972	1.73708047771605	1591.56250102813	23.8716682412572	18.1568102323626	18.9733068132903	16.3086816537292	10.5385123255569	12.4299238636152	8.01991950836088	10.0356550831037	5.7171766810758	6.84564690830249	4.08052123118246	4.71099174386854	-4.03	61764996.480805	21.7967949979934	8.39127577709924	4.03928734412366	196.097872646106	4.73686295380005	11.5763857127021	9.8372531364175	0	0	5.96930528795185	0	17.6027492160756	0	0	66.7300377530777	57.8042912847009	11.8288737135807	10.468588005587	22.3396121698756	43.8012360202714	0	0	0	4.89548347551778	6.2557691835114	119.262246214717	0	0	0	4.39041504767482	0	0	20.6428714557922	19.3686532742894	5.8172208410459	16.690354475091	101.650154374098	0	27.994677595902	0	60.44	21.6237792654152	17.6027492160756	0	4.89548347551778	28.0322769151887	22.591669104138	36.3982024107697	18.2087542437571	42.4645694792313	0	4.73686295380005	43.1262116126163	0	13.1945439037007	2.04029806152642	2.79969341826237	-0.630223472547866	25.6604129391165	2.94031268004803	0	-3.38124914272236	0.035714285714286	34	0	4	0	1	1	4	0	4	4	0	6	4	0	0	0	5	5.89110000000001	130.7828	4.64689090779153
CHEMBL2403532	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2ccc(Br)cc2)cc1	12.8150857688755	-3.31902589378145	12.8150857688755	0.219251963130932	0.471049650669951	481.367	464.231	480.003092124	150	0	0.344439696316045	-0.422186655146499	0.422186655146499	0.344439696316045	0.8	1.4	2	79.9187312876366	9.94252028605666	2.31608075688236	-2.07786947922631	2.40432393899723	-1.9811201043915	9.10300108817813	-0.130581579028486	1.90588049168207	1271.29730199996	21.3027541405048	16.0021096939833	18.4046028140257	14.3255184061348	9.12782872303396	11.8122385306496	6.86222743790977	9.79363854144431	4.7045521624118	6.36168790267672	3.26160465075096	4.15640791995616	-2.96	6898527.32077123	20.3183665277189	8.04846139527841	4.15155268395503	183.118220317086	4.73686295380005	5.75916487165618	9.8372531364175	0	0	5.96930528795185	0	13.2123341684008	0	0	70.5272475141039	47.0318428557713	16.3015932294131	10.468588005587	17.9491971222008	48.9587314892911	0	0	0	4.89548347551778	6.2557691835114	105.785010752581	0	0	0	0	0	15.9299438979493	20.6428714557922	19.3686532742894	0	16.690354475091	93.9901397530073	0	17.2222291669724	0	60.44	15.8065584243694	13.2123341684008	0	4.89548347551778	22.4688254234917	21.8553916827378	0	30.3414883806803	54.5973036161545	15.9299438979493	4.73686295380005	30.2550510589755	3.41466901663413	13.0343377320064	0	3.40293083900227	-0.013858903901066	23.4224904033233	2.97007241440754	0	-3.31902589378145	0.041666666666667	30	0	4	0	1	1	3	0	3	4	0	6	4	0	0	0	4	5.3613	121.0188	4.5979106494279
CHEMBL2403531	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2ccc(O)cc2)cc1	12.7825857688754	-3.33825666301222	12.7825857688754	0.136732005114248	0.639031562863951	418.47	400.326	418.087494676	150	0	0.344439696316214	-0.507966250639253	0.507966250639253	0.344439696316214	0.8	1.4	2	32.2277465980809	9.94236818148986	2.31613702755603	-2.07778980032651	2.40440678920468	-1.98111871233662	7.90304962422953	-0.130582627847699	1.90588049168207	1267.68766152553	21.3027541405048	16.071358816474	16.8878553974018	14.3255184061348	9.16245328427932	11.0538648223376	6.90220843742094	8.91794401216379	4.72763520324204	5.85610543046873	3.27314617116608	3.90361668385216	-3.64	6898527.32077123	19.6667139855519	7.6475221261244	3.90294466855297	174.04490646364	9.84339034864076	11.5086767049401	9.8372531364175	0	0	5.96930528795185	0	13.2123341684008	0	0	54.5973036161545	47.0318428557713	11.8288737135807	10.468588005587	23.0557245170415	33.0287875913418	0	0	0	4.89548347551778	6.2557691835114	101.312291236748	0	5.74951183328391	0	0	5.74951183328391	0	25.7493988506329	19.3686532742894	0	16.690354475091	89.5174202371749	0	17.2222291669724	0	80.67	15.8065584243694	18.3188615632415	0	10.6449953088017	28.0322769151887	11.8192206752084	12.1327341369232	42.4742225176035	30.331835342308	0	4.73686295380005	29.2218745385552	0	12.9792682875619	9.50753120389973	3.10940267542202	0.016423113810814	22.0572105064525	2.8632130039767	0	-3.33825666301222	0.041666666666667	30	1	5	0	1	1	3	0	3	5	1	6	4	0	0	0	4	4.3044	114.9836	4.58703572800334
CHEMBL2403536	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2ccc3c(c2)OCO3)cc1	12.911003978752	-3.34210043401071	12.911003978752	0.167001223811185	0.555423231959483	446.48	428.336	446.082409296	160	0	0.344439696381501	-0.453595077481522	0.453595077481522	0.344439696381501	0.8125	1.5	2.21875	32.2277467843651	9.9420641197717	2.31860775856348	-2.07969968397596	2.41390092836741	-1.98112738706898	7.90305182621998	-0.130582629080392	1.66795290084962	1384.10448488592	22.2943179720676	17.0703983138987	17.8868948948265	15.3979980512063	9.8411117128495	11.7325232509078	7.42337491998602	9.43911049472886	5.23117271680012	6.35964294402681	3.70550858980194	4.33597910248802	-3.84	28888132.0307944	20.084457315413	7.69097671474755	3.67145017046577	184.836874131325	14.2105888614001	5.75916487165618	21.3362768029853	6.79294230609983	0	5.96930528795185	0	13.2123341684008	0	0	48.5309365476929	47.0318428557713	11.8288737135807	10.468588005587	27.4229230298009	33.0287875913418	0	0	0	4.89548347551778	13.0487114896112	95.2459241682865	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	27.435813761892	19.3686532742894	0	16.690354475091	83.4510531687133	0	17.2222291669724	0	78.9	15.8065584243694	13.2123341684008	0	11.6884257816176	39.5313005817565	11.8192206752084	12.1327341369232	24.2751213122187	42.4645694792313	0	14.2105888614001	40.2304132133215	0	13.1143868341388	0	3.18343265778534	1.18784138697918	21.1262335830458	2.91612486826219	0.167001223811185	-3.34210043401071	0.08	32	0	6	0	2	2	3	0	3	6	0	7	4	0	0	0	5	4.3275	119.4418	4.36246620129581
CHEMBL122	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1	12.0086790333417	-3.23380872832374	12.0086790333417	0.195716883975812	0.816995170312513	314.362	300.25	314.061279928	112	0	0.339009447184775	-0.457146391124599	0.457146391124599	0.339009447184775	0.909090909090909	1.54545454545455	2.13636363636364	32.2277459633151	9.96722685673635	2.26619741374417	-2.05395941268015	2.32578957405596	-1.98115773592605	7.90304007100763	-0.133391967407423	2.09116638600873	847.291768058949	15.7422762081898	11.9445006562125	12.7609972371402	10.4653450608287	6.72823339224996	8.61964493030821	5.09225432950403	7.10798990424688	3.54689608210148	4.67536630932817	2.43314000563755	3.06361051832363	-2.4	126558.91405523	14.5336419753086	5.42129549474952	2.67245035156164	128.518239423168	4.73686295380005	6.60688196451292	9.8372531364175	0	0	5.96930528795185	0	13.2123341684008	0	0	42.4645694792313	23.2596371203172	11.8288737135807	10.468588005587	17.9491971222008	26.9527674845079	0	0	0	4.89548347551778	12.8626511480243	65.7242065995485	0	0	0	0	0	0	27.2497534203051	19.3686532742894	0	11.126902983394	59.4927870916723	0	11.1462090601385	0	60.44	9.8372531364175	13.2123341684008	0	17.4716707279825	5.57310453006927	16.7000075134633	6.2557691835114	24.2654682738464	30.331835342308	0	4.73686295380005	28.1781916849167	0	12.2617836146804	0	2.8965271085286	-0.353342978395061	15.8060450741872	1.16555400709667	0.195716883975812	-3.23380872832374	0.117647058823529	22	0	4	0	1	1	2	0	2	4	0	5	3	0	0	0	3	2.5577	83.7668	3.69897000433602
CHEMBL2403542	CS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2ccccc2)cc1	12.8620507894516	-3.33832180047052	12.8620507894516	0.199050297201151	0.52373545368146	436.916	419.78	436.053607704	150	0	0.344494590755599	-0.42218601117055	0.42218601117055	0.344494590755599	0.833333333333333	1.46666666666667	2.1	35.4956924941052	9.94133516832295	2.3270875546015	-2.08396474839581	2.42120618466127	-1.98916708110671	7.90305169296488	-0.130582186355648	1.95081851022356	1288.54730199996	21.3027541405048	16.0021096939833	17.5745352209295	14.3423551585404	9.13381178717767	11.4031877982452	6.83518069113457	9.25811639261803	4.71485035299461	6.17290880126135	3.29343516718848	4.15413017370707	-3.15	6936658.82998995	20.1361628073365	7.93575842427813	3.94616145627226	179.553938938326	4.73686295380005	5.75916487165618	9.8372531364175	0	0	5.96930528795185	0	13.2123341684008	0	0	72.2646105748486	35.4020242956127	22.414958519019	10.468588005587	17.9491971222008	44.6297274815743	0	0	0	4.89548347551778	6.2557691835114	106.334924550489	0	0	0	0	0	11.6009398902325	20.6428714557922	19.3686532742894	0	16.690354475091	89.5174202371749	5.02263331374133	17.2222291669724	0	60.44	15.8065584243694	13.2123341684008	0	4.89548347551778	33.05491022893	11.8192206752084	12.1327341369232	42.4742225176035	30.331835342308	0	16.3378028440326	29.290760383585	6.37462632231752	13.0611010866527	0.426543734777862	2.99168919805577	-0.124355513038548	22.9142463143655	2.93148805153247	0	-3.33832180047052	0.041666666666667	30	0	4	0	1	1	3	0	3	4	0	6	4	0	0	0	4	5.2522	118.3288	5.26121944151563
CHEMBL4526687	CS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1	14.1285635654629	-3.27498100591483	14.1285635654629	0.009896069538927	0.506068039632146	415.475	401.363	415.057294908	142	0	0.228839531655228	-0.324121733616918	0.324121733616918	0.228839531655228	1	1.75	2.46428571428571	32.2277640506741	10.3014871195123	2.11297671401092	-2.08062477135077	2.28348597972777	-2.03227629992619	7.9030574772828	0.601628360366497	1.56260268438417	1223.71239983034	19.7254038713152	14.5487508440712	16.1817440059266	13.3811612988006	8.10656178332502	10.814469902311	5.92343916660569	8.9698236232749	3.80193496967266	5.8822377173833	2.45654104204076	3.95187651155987	-3.11	2766534.63005016	18.2624974194966	7.13324292596173	3.92093986631143	163.782163542937	10.6335772080127	0	26.6038952351378	5.94833928098649	0	0	0	22.7761690738982	4.98397852094721	0	23.469520014858	36.3982024107697	11.943155458195	21.3089476812162	12.8082120320038	53.975806461782	0	14.9519355628416	0	4.89548347551778	16.8893463915241	60.5450009603519	0	0	10.6335772080127	26.9755618610192	0	11.3367858779347	29.625501730682	9.8372531364175	5.8172208410459	0	59.6232635948237	0	10.2166206340854	0	96.87	15.6544739774634	12.8082120320038	0	16.6616855343393	10.8189447545229	22.6692333892098	23.469520014858	12.1327341369232	24.2654682738464	25.5855127708543	0	38.1501400653273	1.38793694803709	12.6649807653263	6.31661976738456	1.38770760723995	-0.459574634286935	13.7216504225713	2.18885339764863	0	-3.27498100591483	0.055555555555556	28	2	7	0	0	0	2	2	4	8	2	10	5	0	0	0	4	4.1161	107.7272	5.54821356447571
CHEMBL4552048	CS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccc(F)cc4s3)n2)cc1	13.3191416763989	-3.24596218369643	13.3191416763989	0.237646680337809	0.506068039632146	415.475	401.363	415.057294908	142	0	0.228633543263892	-0.324124601673481	0.324124601673481	0.228633543263892	1	1.78571428571429	2.53571428571429	32.2277640508034	10.3017062599638	2.0841154467052	-2.07147475784678	2.28226697000094	-2.00835787268565	7.90305746801553	0.601640083207089	1.51930833560222	1256.71239983034	19.7254038713152	14.5487508440712	16.1817440059266	13.364324546395	8.10057871918131	10.8084868381673	5.94309551426736	8.98947997093657	3.77967437668965	5.84174549111009	2.46458357107985	3.99271525467564	-3.11	2615548.78816037	18.2624974194966	7.13324292596173	4.07352113950821	163.782163542937	10.6335772080127	11.6350836188809	14.9688116162568	5.94833928098649	0	0	0	22.7761690738982	4.98397852094721	0	11.3367858779347	48.5309365476929	18.139999029808	15.1121041096031	12.8082120320038	53.975806461782	0	14.9519355628416	0	4.89548347551778	16.8893463915241	60.5450009603519	0	0	10.6335772080127	26.9755618610192	0	11.3367858779347	29.625501730682	9.8372531364175	5.8172208410459	0	59.6232635948237	0	10.2166206340854	0	96.87	9.8372531364175	12.8082120320038	0	10.7127043165637	28.1018475309607	10.9556890999805	35.6022541517812	30.4623118454595	0	25.5855127708543	0	37.1059773198453	1.32006657766672	13.1541682879274	6.68757773137824	1.35396582953713	0.548295649999901	12.423489479967	2.73575464070803	0	-3.24596218369643	0.055555555555556	28	2	7	0	0	0	2	2	4	8	2	10	5	0	0	0	4	4.1161	107.7272	5.71219827006977
CHEMBL4527631	CS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccccc4s3)n2)cc1	11.5271172411358	-3.21977439434458	11.5271172411358	0.264094148213848	0.525648602503427	397.485	382.365	397.06671672	136	0	0.228633543263892	-0.324124601673481	0.324124601673481	0.228633543263892	0.925925925925926	1.7037037037037	2.44444444444444	32.2277639290158	10.3017204218776	2.07772551316118	-2.07148218587983	2.27357910662528	-2.00834933916719	7.90305675183668	0.601668951590954	1.51686320242519	1170.89922077786	18.8551603833121	14.2481366402516	15.881129802107	12.9704776962777	8.00091288015374	10.7088209991397	5.79877356952705	8.84515802619626	3.72307568093489	5.80337842864553	2.43834037335641	3.94157037166642	-3.04	1866456.91180803	17.3776403772156	6.93402808213619	4.04119289667122	159.616628140011	10.6335772080127	5.81786277783503	14.9688116162568	5.94833928098649	0	0	0	18.3857540262234	4.98397852094721	0	23.469520014858	42.4645694792313	18.139999029808	15.1121041096031	8.41779698432894	53.975806461782	0	14.9519355628416	0	4.89548347551778	16.8893463915241	60.7941471877676	0	0	10.6335772080127	22.5851468133444	0	11.3367858779347	29.625501730682	9.8372531364175	0	0	65.6896306632853	0	10.2166206340854	0	96.87	9.8372531364175	8.41779698432894	0	4.89548347551778	17.4535883335051	15.3481791139247	6.2557691835114	47.8654647918559	24.2654682738464	25.5855127708543	0	24.149948188301	1.54589991100005	13.4006803538037	6.99527717479197	1.62769249008198	1.00697126690182	16.0988730994188	2.81109857671199	0	-3.21977439434458	0.055555555555556	27	2	7	0	0	0	2	2	4	8	2	9	5	0	0	0	4	3.977	107.7692	5.76700388960785
CHEMBL1649609	CS/C(=N\C(=O)c1c2ccccc2nc2ccccc12)NC(=O)c1c2ccccc2nc2ccccc12	13.6303434607186	-0.440838477366255	13.6303434607186	0.212915721844293	0.169450974972402	500.583	480.423	500.13069688	178	0	0.280276533054222	-0.300868955148989	0.300868955148989	0.280276533054222	0.621621621621622	1	1.40540540540541	32.1664511716367	10.0179513530634	2.19693168358108	-2.12163266679456	2.27889712240798	-2.29212992752882	8.12858472664772	0.09807598838607	1.44291894789634	1790.25677472138	25.3547959043826	19.8039899649255	20.6204865458532	18.1353615907848	11.671662589418	12.8964074608096	8.42255984964129	9.21750647117214	6.23318828596236	6.81323578256284	4.5872726142289	4.9562308288208	-4.62	436594206.569941	22.8193951495508	9.44327366091149	4.08997968745215	216.005558766902	5.31678860400633	0	5.16765176957805	0	11.814359458703	0	9.58907436814364	9.96795704189442	4.99240473263567	0	84.5582897709305	30.5212374573578	21.5448968578592	33.193705853859	9.58907436814364	72.3555959059964	0	15.2847456459007	4.99240473263567	0	6.2557691835114	108.18877607878	0	0	5.31678860400633	0	0	11.7618849493911	33.2057374536869	0	0	20.7159773515376	102.054277828021	0	43.6116997283242	0	84.31	5.90717972935151	9.58907436814364	0	11.0748314989296	32.9327528475561	21.8058498641621	11.7618849493911	6.2557691835114	97.0618730953858	15.2931718575892	4.98397852094721	0	1.20345936213992	40.9565980853909	5.98390441924398	3.8240997739552	-0.78792695473251	30.0441513432291	1.77571397077349	0	0	0.033333333333333	37	1	6	0	0	0	4	2	6	5	1	7	2	0	0	0	6	6.37860000000001	151.2447	4.29174911140862
CHEMBL1652022	CS/C(=N\C(=O)c1cc(-c2ccccc2)nc2ccccc12)NC(=O)c1cc(-c2ccccc2)nc2ccccc12	13.6266488713928	-0.462970274274386	13.6266488713928	0.198434219366759	0.181890867061435	552.659	528.467	552.161997008	198	0	0.279665005829818	-0.300888011667545	0.300888011667545	0.279665005829818	0.634146341463415	1.09756097560976	1.63414634146341	32.1664514375532	10.0340249636706	2.18126266483158	-2.11547223615284	2.26774864247573	-2.29032139090718	8.12858111913113	0.097918645792583	1.36615406356904	1939.82759860594	28.1832230291288	22.113391041684	22.9298876226117	20.1016880859736	12.993029794464	14.2177746658555	9.25681876621882	10.0517653877497	6.66340751091298	7.24345500751346	4.67073714190027	5.03969535649217	-5.14	3278342235.02509	26.1016718956531	11.5361468236279	5.48242429104482	240.75641811556	5.31678860400633	0	5.16765176957805	0	11.814359458703	0	9.58907436814364	9.96795704189442	4.99240473263567	0	108.823758044777	30.5212374573578	21.8993514123236	33.5481604083234	9.58907436814364	50.5497460418343	0	15.2847456459007	4.99240473263567	0	6.2557691835114	132.454244352626	0	22.5147589730909	5.31678860400633	0	0	11.7618849493911	33.2057374536869	0	0	20.7159773515376	126.319746101868	0	44.320608837253	0	84.31	5.90717972935151	9.58907436814364	0	11.0748314989296	44.320608837253	11.126902983394	11.7618849493911	18.3885033204346	109.194607232309	10.309193336642	9.96795704189442	0	1.19383185076908	41.0784487876487	4.46394683305835	5.41781355762777	-0.832190548548773	37.9078105381733	1.77033898127152	0	0	0.029411764705882	41	1	6	0	0	0	4	2	6	5	1	7	4	0	0	0	6	7.40620000000001	167.1047	5.12609840213554
CHEMBL1652019	CS/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1	12.5389352817063	-0.349823423196439	12.5389352817063	0.256073423196439	0.355247801956076	410.545	396.433	410.021740688	134	0	0.288994984463831	-0.300203240817959	0.300203240817959	0.288994984463831	0.888888888888889	1.44444444444444	2.03703703703704	32.1665413666287	10.2364443242694	2.14739454677543	-2.03412451293847	2.26586928865525	-2.27829169384646	8.12861286886678	0.098165069223501	1.54745172358579	1124.11361092979	18.8027541405048	14.2619577397155	16.7114474824987	13.1353615907848	8.09373197934585	10.9514700125929	5.67730980653621	8.63981034104071	3.90252450081147	6.70151294902946	2.61172251547496	4.88584910714945	-2.48	2557481.21719649	17.9101095186587	7.63730646298087	3.80267878568508	167.483660282362	5.31678860400633	0	5.16765176957805	0	11.814359458703	0	9.58907436814364	0	4.99240473263567	22.6735717558695	48.1600873601608	41.2936858862874	9.3998398329382	9.7542943874026	9.58907436814364	71.5897561954094	0	5.31678860400633	4.99240473263567	0	6.2557691835114	70.4179650720187	0	0	5.31678860400633	0	0	34.4354567052606	23.2377804117925	0	0	19.3433687555462	65.6560754172518	0	20.1722882618678	0	58.53	0	9.58907436814364	0	11.814359458703	14.9219461569806	20.1722882618678	34.4354567052606	6.2557691835114	60.6636706846161	10.309193336642	0	2.08583798787248	4.05264826943939	30.2905982877285	5.07773251420153	0	-0.605896846392878	19.3190826216181	1.77999716553288	0	0	0.05	27	1	4	0	0	0	2	2	4	5	1	7	2	0	0	0	4	5.4052	116.3967	5.0665127121513
CHEMBL1652020	CS/C(=N\C(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccc2c(c1)OCO2	12.4357191885529	-0.496632705551356	12.4357191885529	0.122913300925948	0.62552723582353	386.385	372.273	386.057257168	138	0	0.279038563173758	-0.453595020251296	0.453595020251296	0.279038563173758	0.888888888888889	1.44444444444444	2.07407407407407	32.1664505709327	10.1626918289024	2.18720074253611	-2.06872859637826	2.33135277732681	-2.2856080606769	8.12855881684033	0.097708022194587	1.49193095621485	958.863189040463	18.8027541405048	14.1832668062579	14.9997633871856	13.1353615907848	7.91509918439177	9.13984405578335	5.51643783196992	6.31138445350077	3.87118147534222	4.4512289719427	2.51804253602754	2.88700075061945	-3.2	2618078.33119651	17.2257072844732	7.1975449038155	3.53829201101928	158.012007517831	24.2642404192065	0	28.1656991027137	13.5858846121997	11.814359458703	0	9.58907436814364	0	4.99240473263567	0	11.7618849493911	42.6539715942811	11.126902983394	0	28.5365261833438	28.7438961776722	0	5.31678860400633	4.99240473263567	0	19.8416537957111	47.5251053941637	0	22.9980473331356	24.2642404192065	0	22.9980473331356	11.7618849493911	36.8236650239921	0	0	20.7159773515376	41.3906071434053	0	0	0	95.45	11.814359458703	9.58907436814364	0	18.7535363817777	34.1249503165296	11.7618849493911	0	42.6539715942811	0	10.309193336642	18.9474518152002	20.9676340035911	1.15214763374486	28.8210358040395	2.80889715608466	0.708015744610262	1.26057443487295	9.65119951899603	1.71397119341564	0.249857843978376	0	0.166666666666667	27	1	8	0	2	2	2	0	2	7	1	9	2	0	0	0	4	2.4332	97.8767	4.54196680750349
CHEMBL1652014	CS/C(=N\C(=O)c1ccco1)NC(=O)c1ccco1	11.7093257905014	-0.561023242630385	11.7093257905014	0.109997769169397	0.671790835665038	278.289	268.209	278.0361278	98	0	0.314542227381765	-0.459190181869949	0.459190181869949	0.314542227381765	1.15789473684211	1.78947368421053	2.31578947368421	32.1664499846635	10.4125575468767	2.13407512146225	-2.02676238212154	2.05927199728009	-2.28183732410612	8.1285463797375	0.095041143434536	2.07839391898021	587.292684552517	13.6649259390002	9.95255666295703	10.7690532438848	9.20270860040723	5.25817073543747	6.48291560682906	3.33495965854259	4.12990628007344	2.09383199908464	2.67387949568512	1.23867874145747	1.60763695604937	-2.28	33683.2728826634	13.1587283502082	6.05394947803065	3.35014152729196	112.428263206222	8.8343018741067	0	16.6881466073269	0	5.90717972935151	5.90717972935151	14.90586297215	0	4.99240473263567	0	11.7618849493911	30.5212374573578	0	12.5263259912781	18.4233762422503	28.7438961776722	0	5.31678860400633	4.99240473263567	0	6.2557691835114	48.3122891028734	0	0	5.31678860400633	0	0	11.7618849493911	23.2377804117925	0	0	21.1095692058925	50.6185008718669	0	0	0	84.81	11.814359458703	9.58907436814364	0	16.6881466073269	0	11.7618849493911	24.6590601282013	18.3885033204346	0	10.309193336642	8.8343018741067	9.85892479213908	1.13500566893424	27.1437734630889	2.64897297808012	0	-0.772745391366421	6.19595846980768	4.45677668598304	0	0	0.083333333333333	19	1	6	0	0	0	0	2	2	5	1	7	2	0	0	0	2	2.1618	70.1627	4.25041826513444
CHEMBL1652015	CS/C(=N\C(=O)c1cccs1)NC(=O)c1cccs1	11.8395341238347	-0.341824452003023	11.8395341238347	0.248074452003023	0.684740511056083	310.425	300.345	309.99044056	98	0	0.288949188428266	-0.300203890104267	0.300203890104267	0.288949188428266	1.15789473684211	1.78947368421053	2.31578947368421	32.1665402635489	10.4304728640159	2.1156460693175	-2.03309316593262	2.11878314261422	-2.2781093032258	8.12859445205162	0.098161196337863	2.07839391898021	588.537797050354	13.6649259390002	9.95255666295703	12.4020464057402	9.20270860040723	5.25817073543747	8.24222122933885	3.33495965854259	6.02529466607118	2.09383199908464	4.40036384973588	1.23867874145747	2.83392374125575	-1.44	33683.2728826634	13.9794225624257	6.64695582977008	3.75903511416902	122.120331218891	5.31678860400633	0	5.16765176957805	0	11.814359458703	0	9.58907436814364	0	4.99240473263567	22.6735717558695	23.8946190863143	29.1486288613664	0	9.7542943874026	9.58907436814364	51.4174679335417	0	5.31678860400633	4.99240473263567	0	6.2557691835114	44.7798882021809	0	0	5.31678860400633	0	0	34.4354567052606	23.2377804117925	0	0	19.3433687555462	40.0179985474139	0	0	0	58.53	0	9.58907436814364	0	11.814359458703	14.9219461569806	0	34.4354567052606	30.5212374573578	10.7601255409318	10.309193336642	0	0	3.89218673889309	28.6956208532796	6.56507600571093	0	-0.589898904006046	7.01118480725624	1.75916383219955	0	0	0.083333333333333	19	1	4	0	0	0	0	2	2	5	1	7	2	0	0	0	2	3.0988	81.3847	4.4087127349415
CHEMBL1652018	CS/C(=N\C(=O)c1ccno1)NC(=O)c1ccno1	11.656980111489	-0.639148242630385	11.656980111489	0.01345902095406	0.643582733298361	280.265	272.201	280.026625736	98	0	0.317454819495019	-0.351048774304304	0.351048774304304	0.317454819495019	1.21052631578947	1.84210526315789	2.36842105263158	32.1664500006952	10.4204687464887	2.14575729422439	-2.01953251048572	2.04183964186642	-2.28224419888622	8.12854575149844	0.094130788080315	2.07839391898021	591.092953612297	13.6649259390002	9.69228331557769	10.5087798965054	9.20270860040723	5.0016456991442	6.2263905705358	3.13372678522433	3.92867340675518	1.92712333790287	2.50717083450335	1.08968011939485	1.45863833398675	-2.42	33683.2728826634	13.0221199496273	5.95655148301381	3.28375429554443	110.770271779654	9.04618987394669	0	5.16765176957805	11.5204948377489	5.90717972935151	5.90717972935151	14.90586297215	0	4.99240473263567	0	22.075211463642	6.2557691835114	12.1327341369232	12.3936871432262	18.6352642420903	28.7438961776722	0	15.6301151182572	4.99240473263567	0	6.2557691835114	36.0469161178983	0	0	5.31678860400633	0	0	11.7618849493911	33.5511069260434	0	0	21.1095692058925	38.5650158867317	0	0	0	110.59	11.814359458703	9.58907436814364	0	16.6881466073269	0	11.7618849493911	24.5264212801494	6.2557691835114	0	29.6687097248396	0	9.33892479213908	1.09418934240363	26.9786739417989	9.33369361865754	0	-1.17590897161334	2.77142951625094	4.32566442702987	0	0	0.1	19	1	8	0	0	0	0	2	2	7	1	9	2	0	0	0	2	0.9518	65.7527	4.00331324439983
CHEMBL1652021	CS/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1	12.5815600245046	-0.468018951280134	12.5815600245046	0.209552994037121	0.404959000759472	400.463	384.335	400.099396752	142	0	0.280483990897519	-0.300859853845262	0.300859853845262	0.280483990897519	0.862068965517241	1.41379310344828	2.03448275862069	32.1664506334971	10.1403400780704	2.12729494971826	-2.06861521380226	2.1483181029238	-2.28725811873533	8.12856246529551	0.097744313249754	1.55166679003041	1269.88250915541	20.2169677028779	15.494588888167	16.3110854690947	14.1353615907848	8.81819704260202	10.0429419139936	6.213744784969	7.00869140649985	4.3070011478205	4.88704864442098	2.83389831649713	3.20285653108903	-3.58	5415381.1208648	18.768031265213	8.19835694039894	4.14476394347205	170.642229703432	5.31678860400633	0	5.16765176957805	0	11.814359458703	0	19.5570314100381	0	4.99240473263567	0	48.1600873601608	30.5212374573578	23.1661355721557	22.1603044186265	9.58907436814364	50.5497460418343	0	15.2847456459007	4.99240473263567	0	6.2557691835114	84.1842608112363	0	0	5.31678860400633	0	0	11.7618849493911	33.2057374536869	0	0	20.7159773515376	78.0497625604779	0	21.8058498641621	0	84.31	5.90717972935151	9.58907436814364	0	11.0748314989296	11.126902983394	21.8058498641621	24.1555720926173	18.3885033204346	48.5309365476929	20.2771503785364	0	0	1.1795643319056	37.7462294139499	4.60232011723836	2.36033061855701	-0.842287902560268	18.5554793656659	4.7316973885769	0	0	0.045454545454546	29	1	6	0	0	0	2	2	4	5	1	7	2	0	0	0	4	4.0722	116.2327	4.11747546204512
CHEMBL1652017	CS/C(=N\C(=O)c1csc([N+](=O)[O-])c1)NC(=O)c1csc([N+](=O)[O-])c1	12.0415750188964	-0.745093353699504	12.0415750188964	0.029901738473167	0.359263224745661	400.419	392.355	399.960596976	130	0	0.324371868763255	-0.300879829392922	0.324371868763255	0.300879829392922	1.08	1.6	2.08	32.166540235121	10.2990992758919	2.18131888103289	-2.0346119440342	2.23762785017603	-2.28202358110448	8.1285697895537	-0.379837819557061	2.12398431186016	887.052481431761	18.5601134533856	12.3252764774331	14.7747662202163	11.8117695056879	6.25704827932357	9.24109877322494	4.24181498221245	6.81612353778651	2.65716426286964	4.99761050228634	1.52322968614996	3.29370106471416	-2.64	405514.145431713	18.6951355789079	7.95618204716802	4.68005432322318	151.426282663891	5.31678860400633	0	5.16765176957805	0	11.814359458703	10.0021639533757	29.8177109056748	0	4.99240473263567	0	34.4354567052606	6.2557691835114	22.8928596778551	20.9735250810293	19.435696465779	61.4196318869174	0	5.31678860400633	4.99240473263567	0	6.2557691835114	54.2483991987802	0	0	5.31678860400633	10.0021639533757	0	34.4354567052606	33.0844025094278	0	20.2286365375311	20.7159773515376	27.8852644104907	0	0	0	144.81	21.6609815563384	29.8177109056748	0	26.2967187063478	0	46.5681908421838	10.7601255409318	6.2557691835114	0	10.309193336642	0	0	2.57039730307012	47.7836527359872	25.8343226228327	0.097907677406235	-1.39643670739901	2.20883692365835	1.56798611111111	0	0	0.083333333333333	25	1	10	0	0	0	0	2	2	9	1	13	4	0	0	0	2	2.9152	94.6935	4.382161252283
CHEMBL1652016	CS/C(=N\C(=O)c1sccc1Cl)NC(=O)c1sccc1Cl	12.0167966409815	-0.488956916099774	12.0167966409815	0.193456790123457	0.621381259451644	379.315	371.251	377.912495856	110	0	0.290488768057796	-0.300156477034918	0.300156477034918	0.290488768057796	1.14285714285714	1.71428571428571	2.19047619047619	35.4967880131317	10.4218623997428	2.16121902802528	-2.04334155710233	2.23609064324881	-2.2808573382706	8.12860479391657	0.098175268047564	2.14817286059415	708.930921464437	15.4054129150063	10.5537850705962	14.5151327054163	10.0240758054532	5.46946854178003	9.20944798169986	3.57568149065986	7.0172605213425	2.25172921996936	5.50140233560083	1.32361286849646	3.74807635370856	-0.86	67367.1809250687	16.50947896127	7.41715584104192	4.07642794195304	142.726863672655	5.31678860400633	9.7542943874026	5.16765176957805	0	11.814359458703	0	9.58907436814364	0	4.99240473263567	22.6735717558695	34.9637647298561	29.1486288613664	0	10.0452666274827	9.58907436814364	74.6193477140067	0	5.31678860400633	4.99240473263567	0	6.2557691835114	42.6924206927403	0	0	5.31678860400633	0	0	57.6373364857256	23.2377804117925	0	0	19.3433687555462	27.8852644104907	10.0452666274827	0	0	58.53	11.814359458703	9.58907436814364	0	5.16765176957805	19.7995610148853	11.7618849493911	22.6735717558695	29.1486288613664	0	10.309193336642	23.201879780465	0	15.3384450146926	28.5866351026007	6.88586198426927	0	-0.884163832199546	3.25531356737165	1.7067970521542	0	0	0.083333333333333	21	1	4	0	0	0	0	2	2	5	1	9	2	0	0	0	2	4.4056	91.4047	4.6076548446388
CHEMBL2064127	CSC1=Nc2c(c(C)c(-c3ccccc3)n2CCCCl)C2=NC(=O)CN12	12.0081070880679	-0.121509904887881	12.0081070880679	0.121509904887881	0.744748016630551	386.908	367.756	386.096809908	134	0	0.267226850856138	-0.324797457538048	0.324797457538048	0.267226850856138	1.23076923076923	2	2.69230769230769	35.495663857189	10.0458235221536	2.37117925543479	-2.24488260744858	2.41007726758435	-2.3560291429818	8.12811208020512	-0.116213826188083	1.99154267476738	932.760920586927	18.2587840661348	14.6984939066311	16.2709194335773	12.651397005391	8.51930472998989	10.2785720852063	6.24620810671463	7.39756924185783	4.66025184576066	5.60433509005183	3.59715791575034	4.26584088083951	-2.05	1397985.21162277	17.368141889915	6.92816419460496	2.68055180122997	161.318822949896	4.56709964779136	18.1982389695049	5.16765176957805	0	5.90717972935151	0	9.6944469149223	4.99240473263567	4.99240473263567	11.6009398902325	42.0937202916992	30.727230989522	12.4247598508829	11.2573794865455	4.79453718407182	46.0911389021455	0	9.46700937864183	9.98480946527134	19.8893152285292	18.6805290343943	41.458738325702	0	11.2573794865455	0	5.81786277783503	0	23.3628248396236	45.057989697723	11.3392935899844	6.92373719969062	17.54772460632	40.3166448075794	0	11.2573794865455	0	49.96	0	4.79453718407182	0	12.4519361352641	5.88000344497034	52.1709948319484	11.7618849493911	0	29.3547801197467	28.6159757170409	16.5933446228682	2.22346844293273	7.50881859129905	23.1303297477078	0.811421432770639	4.31052516376921	2.06775917002604	10.2794163183375	2.82186649659864	3.1241724143361	0	0.31578947368421	26	0	5	0	2	2	1	1	2	5	0	7	4	0	0	0	4	4.04532	108.802	5.05999979553707
CHEMBL2064129	CSC1=Nc2c(c(C)c(-c3ccccc3)n2CCCN2CCCCC2)C2=NC(=O)CC(C)N12	12.4801040235657	-0.041145685819865	12.4801040235657	0.041145685819865	0.621161099553857	463.651	430.387	463.240581676	174	0	0.24923596838795	-0.324791649106976	0.324791649106976	0.24923596838795	1.06060606060606	1.81818181818182	2.54545454545455	32.1664516438953	10.0194391213729	2.38381478445256	-2.36551516135924	2.41784852106879	-2.47798052528709	8.12809910165114	-0.118498767602454	1.59716885912115	1097.63068317557	22.9490185104468	19.8806272042442	20.6971237851719	16.079718698119	12.1282964695118	13.3530413409034	9.29652958048963	10.0699262426236	7.01477301206476	7.66790482490888	5.4491926340047	6.09005768077793	-2.38	48159901.2659629	22.414092901356	9.46847488144246	4.16908525692815	200.324154040465	14.3669191094923	11.6534825635923	5.16765176957805	5.90717972935151	0	0	4.79453718407182	4.99240473263567	4.99240473263567	0	48.5145419146252	70.1268806528024	19.0074188579865	11.2573794865455	4.79453718407182	34.490199011913	0	14.3669191094923	9.98480946527134	58.5381797490718	25.8900384012491	41.458738325702	0	11.2573794865455	0	5.81786277783503	0	11.7618849493911	63.2092496245762	11.3392935899844	6.92373719969062	50.1547482977147	40.3166448075794	0	11.2573794865455	0	53.2	0	4.79453718407182	0	11.9490205584995	6.42082162292601	47.4583717513155	43.6093571671486	11.7618849493911	0	69.7944027673287	4.99240473263567	2.37874503968254	1.62842882806627	26.9403032778414	0.926520551057889	4.55327068636097	1.68460326029975	10.6321506634643	7.55828161144432	8.69769608178259	0	0.5	33	0	6	0	3	3	1	1	2	6	0	7	5	0	1	1	5	5.07102000000001	137.585	5.86000134172521
CHEMBL272536	CSCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCSC)c2c1C(=O)c1ccccc1C2=O	13.5568911669734	-0.57209904894978	13.5568911669734	0.226936922864045	0.135866945199871	586.784	548.48	586.239595696	216	0	0.236508188050916	-0.382655315965952	0.382655315965952	0.236508188050916	0.7	1.1	1.475	32.1675755554852	9.81942403253973	2.33376877174494	-2.23856409920432	2.35977667104336	-2.42258972914812	7.98295144500173	-0.122600061188897	1.71226839350021	1133.28104366737	29.0703388540064	22.8798466841718	24.5128398460273	19.2941314154828	13.1731043819148	15.9607980821495	9.32605896980968	11.2972560891167	6.49464396530825	7.78254506702701	4.29719418654854	5.27646649471099	-3.06	591076051.909921	31.4674204002365	15.6551055524862	7.99768340705571	243.093278581741	32.7344893703497	0	11.5664898927299	11.814359458703	0	0	19.1781487362873	0	23.5237698987822	0	24.2654682738464	48.9916229632916	48.6807011564114	23.2105846416899	19.1781487362873	58.2793917995822	0	10.6335772080127	11.4673349543244	24.9253249041479	60.8298484121794	58.6520083775576	0	0	32.7344893703497	11.3747725493671	0	23.5237698987822	85.6608022138955	9.58907436814364	0	44.6845235807836	36.3982024107697	0	0	0	168.44	12.0836816582959	19.1781487362873	0	34.5077523348269	61.5223444022634	11.5057072134936	0	59.9219723095519	12.5115383670228	21.2671544160253	11.4673349543244	0	3.26453681787965	51.5269740897904	12.0083817220831	14.0906462135092	0.633661037996529	9.08643467730678	5.1032075324117	1.28615790902265	0	0.428571428571429	40	8	10	1	0	1	2	0	2	10	6	12	16	0	0	0	3	1.679	164.6966	5.82390874094432
CHEMBL4225101	CSc1c(C(=O)c2ccc(Br)cc2)c(N)c2ccccc2c1C#N	13.0519420823885	-0.174441609977324	13.0519420823885	0.174441609977324	0.383380825672066	397.297	384.193	395.993196136	118	0	0.195797601943818	-0.39759035356651	0.39759035356651	0.195797601943818	1.125	1.75	2.33333333333333	79.9187311914432	9.93888076019477	2.22841592101761	-2.15248234788116	2.37966908656288	-2.09267007227535	9.10299915663308	0.103231106979606	2.34757884915497	990.904800650147	17.2672202345721	12.8378270721435	15.240320192186	11.5789173603195	7.16647822401268	9.18422136496162	5.19032777597911	6.92249988569853	3.85943559994342	5.20459769390938	2.72643094081028	3.7572664400404	-2.29	317481.443546211	16.5636831149481	6.67796471666583	2.68316251605432	152.149638310018	5.73366747716219	6.06922131279227	5.78324494636494	0	0	0	4.79453718407182	0	5.26189155473849	11.7618849493911	40.1954121717958	30.5212374573578	25.7041029119768	16.8142892580776	4.79453718407182	49.9349084973186	5.26189155473849	0	0	4.89548347551778	11.9894366606736	69.6940105386163	0	6.06922131279227	5.73366747716219	5.68738627468356	0	27.6918288473405	12.0390141298763	0	11.3311128675308	21.4848916591628	57.8991395390431	0	10.7724484289296	0	66.88	0	10.0564287388103	0	5.78324494636494	27.2732242252923	15.245167944762	11.7618849493911	12.1327341369232	42.6539715942811	21.9991652107416	5.73366747716219	0.896608604989287	4.73480190831562	13.6784409249811	11.1313953863864	8.18990471728815	-0.174441609977324	16.7766748416793	1.84994855967078	0	0	0.052631578947369	24	2	3	0	0	0	3	0	3	4	1	5	3	0	0	0	3	5.00908	102.4309	4.85387196432176
CHEMBL1765309	CSc1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c24)-c2ccccc2C3=O)cc1	13.1988559250861	-0.633111543872727	13.1988559250861	0.167542700722264	0.453604267331128	387.42	374.316	387.067762276	136	0	0.326845025602197	-0.291285535775041	0.326845025602197	0.291285535775041	0.857142857142857	1.57142857142857	2.28571428571429	32.1664081332763	9.95008620537776	2.32808917907357	-2.11335529676782	2.4212485693082	-2.23326769953989	7.98211574383999	0.103914462498177	1.96755807474547	1401.58492963016	19.4134846045141	14.6990089108724	15.5155054918001	13.579718698119	8.57067594112709	9.79542081251868	6.44547475227571	7.32512756353061	4.91583724574831	5.65940729351525	3.68593986896849	4.09418815943235	-3.45	4109375.65411311	16.7040235737223	6.03376771833562	2.29504068319051	162.21792940696	0	5.64717722076773	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	9.77851570501903	0	11.7618849493911	36.3982024107697	23.9519548121316	21.5858379506088	16.6436037010103	4.79453718407182	28.5785313309886	0	14.9519355628416	0	4.89548347551778	6.2557691835114	80.495924192486	0	22.3842824699395	11.2490102932555	0	0	11.7618849493911	26.990949692718	0	0	15.9214401674658	63.0154943913543	0	33.417683905172	0	95.68	11.2490102932555	14.3836115522155	0	16.8166463815975	27.9477339616364	10.4589349672148	0	23.8946190863143	42.6539715942811	14.9519355628416	0	0	1.60253644723883	48.0949249649227	0.2050070861678	2.30135796460968	-0.171719393004115	14.8248837419495	1.97634252144894	0	0	0.047619047619048	28	2	6	1	0	1	2	2	4	5	2	7	2	0	0	0	5	3.2117	109.0699	6.72124639904717
CHEMBL4165413	CSc1ccc(-c2coc3c2C(=O)c2ccccc2C3=O)cc1	12.8155528260687	-0.234088981271521	12.8155528260687	0.136706532921811	0.51216585238097	320.369	308.273	320.050715244	112	0	0.229213339397895	-0.459372155682677	0.459372155682677	0.229213339397895	0.826086956521739	1.47826086956522	2.1304347826087	32.1664077792032	9.8540261562184	2.34565775769279	-2.13547950778372	2.35852395384206	-2.19119140603447	7.98211119886709	0.096031630409784	1.88950581547331	935.503508501078	15.9743270157587	12.3291455845621	13.1456421654898	11.2027086004072	7.14783974061746	8.37258461200905	5.2858351528911	6.16548796414599	4.04165725286318	4.78522730063012	2.86954925716058	3.27779754762444	-2.59	363087.867734605	14.0310847582451	5.24663991451732	2.06242384732871	136.875070210815	4.41715093705335	0	11.5434923652394	5.78324494636494	0	0	9.58907436814364	0	0	11.7618849493911	36.3982024107697	23.9519548121316	21.5858379506088	11.8266144873361	14.006225305197	23.328374842121	0	0	0	4.89548347551778	6.2557691835114	77.2447014372974	0	11.126902983394	0	0	0	11.7618849493911	17.8222590762413	0	0	32.0396762621091	64.106733955903	0	11.126902983394	0	47.28	0	9.58907436814364	0	17.3267373116043	22.253805966788	10.4589349672148	6.26316299563906	36.0273532232376	30.5212374573578	0	4.41715093705335	5.46203184051398	1.65067624902221	26.5026902780294	0	2.74671628849479	-0.256740730242714	14.7197358848396	3.50822352267608	0	0	0.052631578947369	23	0	3	1	0	1	2	1	3	4	0	4	2	0	0	0	4	4.4439	89.2320000000001	5.60380065290426
CHEMBL1765308	CSc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1	13.2396892584194	-0.588528210539393	13.2396892584194	0.103432355967078	0.585999337074107	389.436	374.316	389.08341234	138	0	0.32677501711365	-0.340391254886772	0.340391254886772	0.32677501711365	0.892857142857143	1.60714285714286	2.32142857142857	32.1664081384496	9.81533624443593	2.41154279506474	-2.2695488209269	2.46870172167496	-2.32760436209738	7.98210910609499	0.102872827382529	1.80567982468999	1285.23822727384	19.4134846045141	14.8291455845621	15.6456421654898	13.579718698119	8.73948774941157	9.96423262080316	6.69147892772113	7.57113173897603	5.21103296305064	5.95460301081758	3.98206729779394	4.3903155882578	-3.32	4109375.65411311	16.8248134466989	6.10156819527943	2.32723856948846	163.265871235363	5.31678860400633	5.81786277783503	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	4.79453718407182	0	11.7618849493911	36.3982024107697	23.9519548121316	27.5133970351424	11.2604908047528	4.79453718407182	29.0600319866469	0	9.96795704189442	0	10.8133895216792	11.5725577875177	97.1959317059493	0	0	16.5657988972618	5.81786277783503	0	11.7618849493911	22.0069711717708	0	0	32.9662491970212	68.5885989214236	0	5.69703931305583	0	94.82	17.1669163394169	14.3836115522155	0	5.78324494636494	28.2149096043541	16.0223864589118	0	17.8282520178527	48.7203386627427	15.2847456459007	0	0	1.61796854600426	43.8556659943592	3.12860389371798	2.6313195155881	-0.340837690014278	15.1191344978074	1.98814524253738	0	0	0.095238095238095	28	3	6	1	1	2	2	1	3	5	3	7	2	0	0	0	5	2.9501	109.0646	6.39794000867204
CHEMBL3904144	CSc1ccc2ccccc2n1	4.45666666666667	1.07347222222222	4.45666666666667	1.07347222222222	0.61792614822074	175.256	166.184	175.045570288	60	0	0.096439608795486	-0.241504282321058	0.241504282321058	0.096439608795486	1.08333333333333	1.91666666666667	2.75	32.1664164919691	10.2074423215626	1.938033762296	-1.97640999434097	2.16494557583652	-1.79590542916541	7.98102069525656	1.19453631442579	2.67399646276156	397.715641835257	8.38890505706126	6.81956350110158	7.6360600820293	5.89817814776692	3.79761990290834	5.02236477429993	2.54631427052966	3.3728390072241	1.78200622957353	2.42765253220958	1.16102078175138	1.55478019402907	-1.02	887.408607073766	7.61990903035387	3.15158964349993	1.29918546057301	75.8207677719405	0	0	0	0	0	0	0	4.98397852094721	0	11.7618849493911	24.2654682738464	18.3885033204346	5.3862242144648	10.5426606962855	0	22.6648098814722	0	4.98397852094721	0	5.02595997866924	6.2557691835114	36.3982024107697	0	0	0	0	0	11.7618849493911	11.2397477044586	0	0	0	41.4241623894389	0	10.9029249320811	0	12.89	0	0	0	0	0	10.5426606962855	5.3862242144648	11.7618849493911	30.5212374573578	17.1167126578704	0	0	1.67252456538171	4.45666666666667	2.28148148148148	1.07347222222222	0	12.310392101285	2.0387962962963	0	0	0.1	12	0	1	0	0	0	1	1	2	2	0	2	1	0	0	0	2	2.9567	53.524	4.06048074738138
CHEMBL3949907	CSc1ccnc(SC)n1	4.22453703703704	0.839675925925926	4.22453703703704	0.839675925925926	0.386530593537879	172.278	164.214	172.012890256	54	0	0.187790478782844	-0.231072535661903	0.231072535661903	0.187790478782844	1.3	2.1	2.7	32.1677243105657	10.6873954516729	1.93273004978637	-1.95032747234167	2.13460869799691	-1.8461135307674	7.98665797480847	0.894753118169883	2.87114572879577	195.407719189846	7.39734122549854	5.86562431030689	7.49861747216235	4.86370330515627	2.77577262231683	5.22526236510001	1.58570085320301	3.18562225203142	0.999637058387051	2.20712808094969	0.537227085282046	1.32561006904988	-0.22	235.290152761548	7.88224948875256	3.82968566330663	1.88339125507403	68.8468033609137	0	5.02595997866924	5.15643648182071	0	0	0	0	9.96795704189442	0	11.7618849493911	11.7618849493911	18.5779054354844	6.19684357161308	0	0	23.5237698987822	0	9.96795704189442	0	10.1823964604899	12.5115383670228	12.2632106400747	0	0	0	0	0	23.5237698987822	22.4794954089172	0	0	0	22.4456071005646	0	0	0	25.78	0	0	0	0	0	10.1823964604899	0	29.7206134703953	18.5779054354844	9.96795704189442	0	0	3.19666666666667	8.26888888888889	1.86685185185185	0	0	1.90712962962963	5.76046296296296	0	0	0.333333333333333	10	0	2	0	0	0	0	1	1	4	0	4	2	0	0	0	1	1.9204	45.594	4.11069829749369
CHEMBL3746308	CSc1nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1	11.3802105666166	-3.72988734045169	11.3802105666166	0.049905768283745	0.702416009734063	380.882	367.778	380.016845336	124	0	0.237545858452383	-0.22462840443682	0.237545858452383	0.22462840443682	1.08333333333333	1.70833333333333	2.25	35.495692280465	10.1805721680696	2.14557443316801	-2.063979808608	2.25215164090093	-2.11379535472108	7.97994248562919	0.59756967586457	2.10205004655445	967.713582708225	17.3196264773794	12.5487508440712	14.9376729519451	11.3803599610012	6.78528281000292	9.9343116323253	4.87971536987871	7.65097086995225	3.28253239956887	5.00182507100033	2.1225245095251	3.10500727777692	-1.87	311593.842507363	16.969371761846	6.55920378014962	3.46183851760797	148.264457925604	0	0	5.82440449799993	15.1797276352283	0	0	0	23.2225521780293	0	5.09868180830104	23.3628248396236	54.7867057312043	10.5860848054383	10.5828697502013	8.41779698432894	33.3861159930312	0	14.7644632643934	5.13897373760794	10.0519199573385	6.2557691835114	53.5535698614342	0	17.0752422643805	5.13897373760794	0	0	23.3628248396236	29.4380294322338	10.0232911534076	0	0	58.5828565050314	5.02263331374133	17.0752422643805	0	90.87	10.0232911534076	8.41779698432894	0	4.89548347551778	16.003474293562	11.2508377663806	23.8946190863143	28.9472712089916	18.3885033204346	10.0826603292482	16.7399136278405	24.4490268903508	7.34910230120955	4.54062902981058	10.8228616102887	1.53043788580247	0.599668367346939	13.4149376900201	1.88433467673367	0	-3.72988734045169	0.066666666666667	24	2	6	0	0	0	2	1	3	6	1	9	4	0	0	0	3	2.957	94.9592	4.4263163069062
CHEMBL521077	CSc1nc2c(c(=O)[nH]1)NC1=C(C(=O)c3ccccc31)C(c1ccc(F)cc1)N2	13.5122900763458	-0.594207294028723	13.5122900763458	0.139583622029059	0.443126369899454	406.442	391.322	406.08997494	144	0	0.277001486141887	-0.356932411665175	0.356932411665175	0.277001486141887	1.03448275862069	1.75862068965517	2.48275862068966	32.1664272316185	9.95343331777664	2.38154452914663	-2.1963119305624	2.43495186952725	-2.19825715982492	7.97989082574943	0.102848684141276	1.76366409119797	1250.28108721641	20.1205913857006	15.2460753626074	16.0625719435351	14.0628819457134	8.92155943618421	10.1463043075758	6.71609560606572	7.51104222759657	5.06908802819724	5.64913552479772	3.72168409282167	4.09901805424734	-3.39	6013178.13387924	17.6911469969676	6.59452385147116	2.75226892401085	168.819746721853	10.6335772080127	11.5046071157295	16.7575442060207	0	5.55926689505201	0	14.5730528890909	9.37439356862203	0	0	48.1600873601608	23.9519548121316	11.126902983394	17.3119846722731	9.18495223174664	34.7474182613305	0	9.96795704189442	0	11.1982773109687	16.8893463915241	86.9654204730229	0	0	16.1928441030647	15.8956641001934	0	11.7618849493911	22.0069711717708	0	5.8172208410459	27.5267324883108	64.0550147436547	0	5.69703931305583	0	86.88	6.04184082914796	13.9794894158185	0	22.8471189571464	33.3713460861748	5.563451491697	23.8946190863143	24.2654682738464	18.3885033204346	20.6015342499071	0	13.5122900763458	1.30746124926861	33.1715321045263	6.8382397696733	2.92459679705215	-0.165065541521169	12.6011653919807	1.80978015267427	0	0	0.095238095238095	29	3	6	1	1	2	2	1	3	6	3	8	2	0	0	0	5	3.8172	110.7176	5.11238269966426
CHEMBL489870	CSc1nc2c(c(=O)[nH]1)NC1=C(C(=O)c3ccccc31)C(c1ccccc1)N2	13.2782628128412	-0.422355442176871	13.2782628128412	0.047428009784161	0.458610057152389	388.452	372.324	388.099396752	138	0	0.277001486141886	-0.356932439728461	0.356932439728461	0.277001486141886	0.964285714285714	1.67857142857143	2.42857142857143	32.1664271286173	9.95456478342284	2.38054492234191	-2.19518822257478	2.4340373596005	-2.19751188776333	7.97989030676783	0.10284880666459	1.77514425285905	1200.52750170115	19.2503478976975	14.9454611587878	15.7619577397155	13.669035095596	8.82189359715664	10.0466384685482	6.57522798501936	7.37017460655021	4.99865542608306	5.57870292268354	3.71194268707973	4.0892766485054	-3.32	4246118.27043754	16.8248134466989	6.38414201183432	2.47112843284014	164.654211318927	10.6335772080127	5.68738627468356	16.7575442060207	0	5.55926689505201	0	14.5730528890909	4.98397852094721	0	0	66.3591885655456	11.8192206752084	11.126902983394	17.3119846722731	4.79453718407182	34.7474182613305	0	9.96795704189442	0	11.1982773109687	16.8893463915241	87.2145667004386	0	0	16.1928441030647	11.5052490525186	0	11.7618849493911	22.0069711717708	0	0	27.5267324883108	70.1213818121163	0	5.69703931305583	0	86.88	6.04184082914796	9.58907436814364	0	11.342511841417	33.4952808691614	11.126902983394	11.7618849493911	0	60.8530727996659	20.6015342499071	0	0	1.3550921032631	33.2822418535315	7.06313641660368	3.64740585894852	0.384640678802385	16.7521244237798	1.8486919984043	0	0	0.095238095238095	28	3	6	1	1	2	2	1	3	6	3	7	2	0	0	0	5	3.6781	110.7596	5.43889861635094
CHEMBL1303065	CSc1nc2ccccc2s1	4.41268518518518	1.11282407407407	4.41268518518518	1.11282407407407	0.627153346481111	181.285	174.229	181.001991224	56	0	0.150348987189194	-0.229654666997642	0.229654666997642	0.150348987189194	1.36363636363636	2.18181818181818	2.90909090909091	32.1944952880779	10.3364492444938	1.98766289153062	-1.80064951179152	2.26675458131918	-1.64504796004018	7.99996432452824	1.30859429360223	2.68651836499941	333.884493689497	7.68179827587471	6.07311125318619	7.70610441504164	5.39817814776692	3.29518459084924	5.33642604316856	2.15162182984147	4.23563570950148	1.44888277140436	3.47045242540896	0.938380072515404	2.42766816564248	-0.54	637.153454947874	7.12762302446631	2.83278023326064	1.25764344800765	73.461131042352	0	0	4.33965568067355	0	0	0	0	4.98397852094721	0	11.3367858779347	23.8946190863143	18.3885033204346	0	10.2166206340854	0	33.3152914614112	0	4.98397852094721	0	4.33965568067355	6.2557691835114	24.2654682738464	0	0	0	0	0	23.0986708273258	11.2397477044586	0	0	0	28.60512395452	0	10.2166206340854	0	12.89	0	0	0	0	0	9.85635639828981	4.6999199164691	23.0986708273258	18.1991012053848	17.3061147729202	0	2.41949074074074	3.45106481481481	4.41268518518518	0	1.11282407407407	0	8.21731481481482	2.05328703703704	0	0	0.125	11	0	1	0	0	0	1	1	2	3	0	3	1	0	0	0	2	3.0182	51.401	4.40230481407449
CHEMBL2418196	C[C@@H](CCCc1cccc(O)c1)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C	13.070505891295	-1.85388822584835	13.070505891295	0.056122868900646	0.435656410808002	562.7	516.332	562.314183052	224	0	0.311160065928624	-0.507956385833504	0.507956385833504	0.311160065928624	1.075	1.8	2.475	16.7671209707027	9.6588098502687	2.64130975971637	-2.60912601411694	2.56841908861888	-2.68242580177015	5.73197545257917	-0.451499803114197	1.63829308124471	1070.64068030541	29.4574546788841	24.5917309586748	24.5917309586748	18.6441036124266	14.5984785382049	14.5984785382049	13.0520882378839	13.0520882378839	9.32578069079411	9.32578069079411	6.75107830243199	6.75107830243199	-2.2	306622801.644844	30.7515570934256	11.5870402216959	6.32383952951061	236.697388893528	34.2670339997223	17.9574446087805	11.5742223051412	0	0	11.9386105759037	9.58907436814364	0	0	0	46.7514201353764	56.2211153661763	23.6716241846456	25.0495760213486	43.856108367866	11.9386105759037	0	0	23.168708607881	122.47826241476	0	29.8289197655434	0	5.74951183328391	0	0	5.74951183328391	0	63.2482806165602	34.9573478062698	23.168708607881	85.6308044273968	24.2654682738464	0	0	0	131.75	59.578450182774	24.9086565526658	0	36.530933559207	6.42082162292601	24.825916360475	6.92373719969062	12.1327341369232	39.8276829356857	6.92373719969062	18.9474518152002	24.8071999576308	0	25.973208946123	31.7147217068576	0.483318415424938	-4.77111957890471	7.24651963904964	-0.647781350660591	11.4439322644793	0	0.741935483870968	40	3	9	0	3	3	1	0	1	9	3	9	6	0	3	3	4	4.2417	145.8654	5.34000018015935
CHEMBL4544809	C[C@@H](O)[C@@]1(O)C(=O)N2C(C)(C)[C@@H]3Cc4cccc5c4[C@@]4(O[C@@]1(O)[C@@]2(O)[C@H]34)C(=O)N5C	13.6670351473923	-2.90525982615268	13.6670351473923	0.433125944822374	0.452384951463003	416.43	392.238	416.158351108	160	0	0.265601910168087	-0.389613411764198	0.389613411764198	0.265601910168087	1.16666666666667	1.83333333333333	2.46666666666667	16.6963822803905	9.61184745693512	2.95250561411944	-2.41954190093885	2.74815666832806	-2.66921907304217	6.08808707981983	-0.346446658426625	1.75898837363029	1071.43464717822	21.809036597829	17.0792348407156	17.0792348407156	13.8249275003434	10.1319662059903	10.1319662059903	9.90817460924037	9.90817460924037	8.48012705356723	8.48012705356723	7.20352021366076	7.20352021366076	-2.04	5938645.70484558	18.7069306720709	4.58352733184903	1.33759423347966	172.009570846585	34.9627919948638	0	5.60105081098369	11.3260364049539	17.6014706112736	0	9.58907436814364	0	0	0	12.1327341369232	44.7397578283179	18.1500487267575	17.7092587085933	34.7520469013065	17.5017457333866	0	4.89990973085048	11.8358120923228	61.5491232306378	11.9475817135277	29.3260041887788	0	0	4.89990973085048	5.68738627468356	0	0	72.9440899492497	26.3478097558534	11.8358120923228	31.8981145824659	18.1991012053848	0	0	0	130.77	58.0072615596657	30.0151839475065	0	0	17.6716593893066	17.3870984222381	4.89990973085048	26.9615134505201	12.1327341369232	0	4.73686295380005	6.0612037037037	0	29.5407903439153	45.4856537383472	-6.05277269935752	-5.85079601284958	5.47706828178802	-1.30380395985555	4.63327262849584	1.59271730914588	0.619047619047619	30	4	9	1	4	5	1	0	1	7	4	9	1	0	3	3	6	-1.1995	100.7542	5.92081875395238
CHEMBL3770271	C[C@@H](O)[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@](C)(O)CCCC(C)(C)O)CC[C@]23C)C1(C)C	12.7227920501651	-1.04001531414913	12.7227920501651	0.005885967813051	0.25690154098849	579.863	518.375000000001	579.449888672	238	0	0.325396149023733	-0.460565752948066	0.460565752948066	0.325396149023733	0.951219512195122	1.5609756097561	2.14634146341463	16.5472367232412	9.34756059843774	2.7112517609804	-2.7026321858635	2.75507977551787	-2.66521309414402	5.7597503421889	-0.249268261426393	1.57604806678694	972.75147284519	30.9743270157586	27.3725711974997	27.3725711974997	18.6163156076586	16.3866550104208	16.3866550104208	17.0337191647847	17.0337191647847	13.6475733729705	13.6475733729705	11.12183086905	11.12183086905	-0.73	346147010.160112	33.1687909957892	10.7133536831165	5.42547362900064	248.550909224148	30.8966400103251	12.1458072168963	0	0	0	5.96930528795185	4.79453718407182	0	0	0	34.6186859984531	131.819760620859	5.41499046939678	23.410034397464	29.9575097172347	5.96930528795185	0	0	51.0652535393949	162.077692640836	0	0	0	0	5.73366747716219	0	0	0	61.9512564816749	9.53140013787187	45.3315860622327	126.521851026476	0	0	0	0	133.24	35.4211805145638	25.2206467634346	0	39.5997403576582	24.6774553381748	51.3665729834081	6.92373719969062	0	20.7712115990719	34.6186859984531	10.4705304309622	5.9830397541575	0	12.7227920501651	43.7738191774079	3.98847616480427	0.221686170616642	-1.04001531414913	6.80990792716001	18.873627403171	0	0.970588235294117	41	6	7	4	0	4	0	0	0	7	5	7	8	4	0	4	4	4.9544	160.6966	5.05060999335509
CHEMBL4532795	C[C@@H](O)[C@H](O)[C@@H](O)CCN[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1	12.3434938135935	-1.10400656847724	12.3434938135935	0.187101811865122	0.337618796285737	505.696	458.32	505.340338224	204	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.05555555555556	1.83333333333333	2.52777777777778	16.5364781595145	9.42805389087737	2.67213752200512	-2.63552822509183	2.69436460823361	-2.62313626752263	5.84986696889956	-0.204541183884356	1.22913495729536	875.825698561192	25.8801044096945	22.2867847598728	22.2867847598728	16.9926731654708	14.3656315146755	14.3656315146755	13.3043435559661	13.3043435559661	11.7458606991587	11.7458606991587	9.52276669670274	9.52276669670274	-0.99	119743299.229489	26.6105269092427	9.63771807149312	4.1747968702659	215.240735953047	30.4797611371692	12.7108483522612	0	0	0	5.96930528795185	0	4.79453718407182	0	0	13.8474743993812	112.336429018975	17.5328514053786	17.8089835864803	29.9575097172347	5.96930528795185	0	5.31678860400633	34.5016051234391	114.934218631709	13.1516383704255	11.6491246369032	0	0	5.31678860400633	0	0	0	69.5018440411167	9.53140013787187	34.5016051234391	84.979427828332	11.6491246369032	0	0	0	119.25	23.9129499742286	25.2206467634346	0	22.7171922729068	43.3680189609837	63.3604991364034	6.92373719969062	6.07602010683388	0	19.1642630033876	4.73686295380005	5.24538836110039	0	11.7644370527031	45.3951411426653	0.475339300397928	1.49511364662222	0.412187710238392	8.673926981358	7.28846580491464	0	0.896551724137931	36	5	7	4	1	5	0	0	0	7	5	7	7	4	0	4	5	2.6943	135.8209	5.91364016932525
CHEMBL561281	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)C3(C)C(=O)C=CC231	12.2282166477702	-0.329606481481481	12.2282166477702	0.002638888888889	0.614771242581792	246.306	228.162	246.125594436	96	0	0.308891139439662	-0.460842901158852	0.460842901158852	0.308891139439662	1.33333333333333	2.05555555555556	2.77777777777778	16.5532442546324	9.69914247155051	2.90170108881852	-2.34212289713615	2.87454523339329	-2.36307297478695	6.03715615023379	-0.146458752888169	1.87199823436257	521.831755647368	12.9222852518809	11.0257097797128	11.0257097797128	8.3995010198005	6.84192718471733	6.84192718471733	6.87239998447682	6.87239998447682	6.84428605857877	6.84428605857877	5.45011956862061	5.45011956862061	-1.12	16698.8007573742	10.7706193701444	2.58508326235995	0.70250925243755	106.572102412675	4.73686295380005	6.1039663877483	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	26.8472317059058	24.3326538220827	16.747886984955	5.91790604616139	14.3259373219437	11.7525502343168	0	0	28.0807835005131	39.7168212326722	0	12.1520402136678	0	0	0	0	0	0	17.8565166220651	14.3259373219437	28.0807835005131	33.6128548449239	12.1520402136678	0	0	0	43.37	0	9.58907436814364	0	40.0193940764168	5.91790604616139	12.841643245852	0	6.07602010683388	6.92373719969062	19.9234945062151	4.73686295380005	5.6724537037037	0	24.0769789304611	0	-0.540162037037036	0.428428760393046	0	5.72094529478458	6.22468868102797	0	0.733333333333333	18	0	3	3	1	4	0	0	0	3	0	3	0	2	1	3	4	2.1094	64.562	4.17750501472125
CHEMBL3897843	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCOc3ccc(/C=C/C(=O)c4ccc(O)cc4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	12.3067141251662	-0.799667920295868	12.3067141251662	0.12154014849252	0.188247193282868	550.648	512.344	550.256668176	214	0	0.201281796547108	-0.507966212976363	0.507966212976363	0.201281796547108	1	1.775	2.55	17.2559843429091	9.57955711332581	2.69049097212088	-2.59716166106801	2.60119884976483	-2.70128990797644	6.06369274136372	-0.577062127506108	1.01997940217443	1226.48147568739	27.9072021471899	23.2851966229003	23.2851966229003	19.2714426045989	14.3334957181113	14.3334957181113	11.8064404119374	11.8064404119374	9.19038596202815	9.19038596202815	6.9553866251173	6.9553866251173	-2.75	1307372369.05051	27.4213525436784	10.9113877575739	5.07675086900806	234.640734512211	24.0539792100409	18.1059056310807	23.964349216019	5.7871111525706	0	0	4.79453718407182	9.77514190651223	0	0	32.0562286431384	86.059688170092	23.8200852069458	6.60688196451292	38.6236583006249	11.8592650531988	0	0	23.6716241846456	70.4227135130006	13.2137639290258	65.7338596379208	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	48.0717516924562	23.9857307679124	23.6716241846456	62.3759382582417	54.6069566545268	0	6.07602010683388	0	92.68	23.9682154222247	9.90106457891253	0	23.3685688719716	36.3625393463295	31.246737983401	18.2087542437571	18.2087542437571	31.1892054735371	13.8474743993812	28.7225937217124	24.9671794988097	0	24.3793645612326	9.37790488456887	0.812187370360382	1.1189384871968	13.7118356554859	6.30776942369864	7.15815345198042	0	0.53125	40	1	8	1	4	5	2	0	2	8	1	8	8	1	4	5	7	5.89170000000001	146.1883	4.85387196432176
CHEMBL3970102	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCOc3ccc(/C=C/C(=O)c4ccco4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	12.0444078137528	-0.792484908202142	12.0444078137528	0.130430176544409	0.185982411741413	524.61	488.322	524.241018112	204	0	0.220503773344506	-0.491193209736235	0.491193209736235	0.220503773344506	1.05263157894737	1.89473684210526	2.68421052631579	17.2559837098518	9.57955712841919	2.69045077104009	-2.59716165779509	2.60109464539157	-2.70128990774937	6.04322775937587	-0.577062068644846	1.0324293074703	1143.51250095982	26.3298518780003	22.1688810486746	22.1688810486746	18.3775957544815	13.6836899222044	13.6836899222044	11.2368678077888	11.2368678077888	8.80259009272934	8.80259009272934	6.73436016255033	6.73436016255033	-2.49	587350499.067206	25.7701000414305	10.2424148209475	4.6248004555393	222.640830024092	23.3646027522535	12.3563937977968	23.9413516885286	11.5703560989355	0	0	4.79453718407182	9.77514190651223	0	0	32.0562286431384	73.9269540331688	18.2566337152488	12.870044960152	37.9342818428376	11.8592650531988	0	0	23.6716241846456	70.4227135130006	13.2137639290258	60.061084423814	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	42.9652242976155	23.9857307679124	23.6716241846456	62.5727341854192	53.154536450296	0	6.07602010683388	0	85.59	23.9682154222247	4.79453718407182	0	17.6190570386877	30.8098234402231	36.9962498166849	12.3391831024729	18.2087542437571	31.1892054735371	13.8474743993812	33.1397446587658	30.0580850936729	0	24.1103671672561	0	0.311979869519905	1.30788662102843	10.8794992674177	7.80804447704743	7.19080417072417	0	0.566666666666667	38	0	8	1	4	5	1	1	2	8	0	8	8	1	4	5	7	5.77910000000001	136.7895	4.61978875828839
CHEMBL3898907	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCOc3cccc(C(=O)/C=C/c4ccc(O)cc4)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	12.6693679999157	-0.812041509388227	12.6693679999157	0.099281585243719	0.188247193282868	550.648	512.344	550.256668176	214	0	0.201281796547108	-0.507966250779788	0.507966250779788	0.201281796547108	1.05	1.875	2.7	17.255984387294	9.57955712412037	2.6904986640489	-2.59716193052943	2.60121104341906	-2.70129009644845	6.06550150643768	-0.577062130470235	1.05369384354614	1243.73147568739	27.9072021471899	23.2851966229003	23.2851966229003	19.2714426045989	14.3334957181113	14.3334957181113	11.8098947356313	11.8098947356313	9.17010559569842	9.17010559569842	6.97910866277232	6.97910866277232	-2.75	1298167006.17664	27.4213525436784	10.9113877575739	5.07675086900806	234.640734512211	24.0539792100409	18.1059056310807	23.964349216019	5.7871111525706	0	0	4.79453718407182	9.77514190651223	0	0	44.1889627800616	73.9269540331688	23.8200852069458	6.60688196451292	38.6236583006249	11.8592650531988	0	0	23.6716241846456	70.4227135130006	13.2137639290258	65.7338596379208	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	48.0717516924562	23.9857307679124	23.6716241846456	62.3759382582417	54.6069566545268	0	6.07602010683388	0	92.68	23.9682154222247	9.90106457891253	0	23.3685688719716	36.3625393463295	31.246737983401	6.07602010683388	48.5405895860652	12.9901042681522	13.8474743993812	28.7225937217124	24.9909536825735	0	24.743998974741	9.4136304358603	0.752157358523082	0.970748801344145	13.7588338723915	6.17728124153927	7.02572896636059	0	0.53125	40	1	8	1	4	5	2	0	2	8	1	8	8	1	4	5	7	5.89170000000001	146.1883	4.74472749489669
CHEMBL556108	C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@H](O)C[C@]54O)C[C@H]3O[C@@H]2O1	13.1385429659059	-2.00070536987818	13.1385429659059	0.024881348225955	0.2231652091206	548.629	508.309	548.26214748	216	0	0.330662728150454	-0.457977851150377	0.457977851150377	0.330662728150454	1.02564102564103	1.82051282051282	2.53846153846154	16.7830028211267	9.42445974929135	2.71887935755759	-2.64274838288447	2.69752237518942	-2.70720763406675	5.85063289804317	-0.457154130835917	1.19569891490456	1093.93928375489	27.5348049480737	22.5305083857374	22.5305083857374	18.4481281801632	14.5814222993436	14.5814222993436	13.7266324630176	13.7266324630176	12.0851272291912	12.0851272291912	10.2896604563478	10.2896604563478	-1.4	719043548.894828	26.4958000168336	8.56299031190927	3.39528801329101	227.181369250945	44.1680985786349	18.9970088753908	0	12.0771378819058	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	68.7754896058001	35.6655503376408	30.0169163619769	48.9626357627067	12.2554658110814	0	0	34.5016051234391	113.41206801442	6.60688196451292	11.6491246369032	0	0	0	0	0	0	87.4864779865882	28.5365261833438	34.5016051234391	65.2140473827893	11.6491246369032	0	0	0	151.98	52.7893740828798	30.0151839475065	0	55.3280821705071	25.683286491704	24.7009082990508	6.07602010683388	0	13.8474743993812	0	18.9474518152002	23.3618017096536	0	24.9834572137257	45.6391529758605	-1.90919241998125	-3.10950788523369	0	2.2278662665403	3.97308880610157	0	0.862068965517241	39	4	10	4	3	7	0	0	0	10	4	10	2	4	2	6	7	0.971499999999999	132.5362	6
CHEMBL447912	C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1	13.1486309131218	-2.01915364683971	13.1486309131218	0.02856630861456	0.2231652091206	548.629	508.309	548.26214748	216	0	0.330661013750822	-0.457979647406301	0.457979647406301	0.330661013750822	1	1.7948717948718	2.51282051282051	16.7830045325681	9.41786811932649	2.72599491157762	-2.65307935522636	2.69741320545163	-2.71687206733931	5.85020206197892	-0.457272253701527	1.20619782092807	1093.93928375489	27.5348049480737	22.5305083857374	22.5305083857374	18.4581648812952	14.5914590004757	14.5914590004757	13.6468008039588	13.6468008039588	12.218302060047	12.218302060047	10.1995684725645	10.1995684725645	-1.4	767383064.352265	26.4958000168336	8.56299031190927	3.33629195106128	227.181369250945	44.1680985786349	18.9970088753908	0	12.0771378819058	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	81.1142172748875	23.3268226685534	30.0169163619769	48.9626357627067	12.2554658110814	0	0	34.5016051234391	113.41206801442	6.60688196451292	11.6491246369032	0	0	0	0	0	0	87.4864779865882	28.5365261833438	34.5016051234391	65.2140473827893	11.6491246369032	0	0	0	151.98	52.9240351826763	30.0151839475065	0	55.1934210707107	25.683286491704	24.7009082990508	6.07602010683388	0	13.8474743993812	0	18.9474518152002	23.3508454174099	0	24.9875337285909	46.1527217648064	-2.11482308891549	-3.09798734133354	0	1.95151932215923	3.9368568639493	0	0.862068965517241	39	4	10	4	3	7	0	0	0	10	4	10	2	4	2	6	7	0.971499999999999	132.5362	5.67778070526608
CHEMBL4552514	C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@H](O)C[C@]54O)C[C@H]3O[C@@H]2O1	13.1635807588008	-2.05674317852015	13.1635807588008	0.019890016772362	0.17284931219105	564.628	524.308	564.2570621	222	0	0.33066274227273	-0.457977836313118	0.457977836313118	0.33066274227273	0.975	1.75	2.45	16.7830422346753	9.41782158548754	2.74358982241912	-2.65180551385951	2.69752847236927	-2.71689604486817	5.85079911112377	-0.457272387039707	1.22083715761138	1127.25946494054	28.4050484360768	22.8479654692405	22.8479654692405	18.8688484838182	14.6829912235562	14.6829912235562	13.8046825021959	13.8046825021959	12.1833355441113	12.1833355441113	10.2709402190429	10.2709402190429	-1.44	1074654329.45321	27.3966731238457	8.79334391720924	3.34511102639226	231.975603003141	49.2746259734756	18.9970088753908	0	12.0771378819058	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	62.3546679828741	35.6655503376408	36.1208827497252	54.0691631575474	12.2554658110814	0	0	34.5016051234391	113.095212779243	6.60688196451292	11.6491246369032	0	0	0	0	0	0	98.6969717691771	28.5365261833438	34.5016051234391	58.7932257598633	11.6491246369032	0	0	0	172.21	76.8331189506992	35.1217113423472	0	50.229946936288	24.8355693988473	6.28616052312956	6.07602010683388	13.8474743993812	0	0	18.9474518152002	23.2324952704418	0	25.0275213671649	57.4192120279685	-3.01616001257384	-4.09486069765495	0	-1.16897071498734	3.60076275964091	0	0.862068965517241	40	5	11	4	3	7	0	0	0	11	5	11	2	4	2	6	7	-0.057699999999998	133.926	6.22184874961636
CHEMBL3125580	C[C@@H]1NC(c2ccc(Br)cc2)=Nc2nc3ccccn3c2C1=O	12.7384475518602	-0.376154691043084	12.7384475518602	0.018924372218023	0.715841346002212	369.222	356.118	368.027273136	114	0	0.204873740839754	-0.359527449238841	0.359527449238841	0.204873740839754	1.17391304347826	1.95652173913043	2.73913043478261	79.9187311706716	10.1222740149076	2.27830649995497	-2.12851516398935	2.25165528216449	-2.37520767163452	9.10299674599252	0.095580402283952	1.93040280662458	942.886700759413	15.9743270157587	12.3240059726796	13.9100025117943	11.1310302931352	7.25768893600356	8.05068720556092	5.410435612722	6.32611114151369	3.82678763573489	4.35545314877312	2.6598362647935	2.92416902131262	-2.47	287547.955751813	14.1432618358999	5.3120562716055	2.35053909540466	140.75449738093	5.31678860400633	17.1767250013735	5.81786277783503	5.78324494636494	0	0	9.19523179033362	9.97638325358288	0	0	34.1290451033342	31.1892054735371	16.2330145791425	6.04184082914796	4.79453718407182	39.0138486286743	0	14.7014617312153	4.99240473263567	12.9655780288386	0	64.3915120532222	0	0	5.31678860400633	5.81786277783503	0	15.9299438979493	27.0453786884792	0	0	22.9756538703079	58.1265372993124	0	5.64717722076773	0	58.76	0	4.79453718407182	0	11.8250857755129	17.3474105584408	15.6833482282971	0	4.40069460626179	55.585150250535	31.2231157555386	0	2.78903742077894	3.42530693084039	21.8497671537751	3.19390565948602	2.1567814100949	1.0889227319014	13.0656511709941	1.83921548509211	1.84141203703704	0	0.117647058823529	23	1	5	0	1	1	1	2	3	5	1	6	1	0	0	0	4	3.3495	92.4592	5.24412514432751
CHEMBL4288105	C[C@@H]1O[C@@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1O	13.1650187355067	-0.753236335690791	13.1650187355067	0.125344282774838	0.264447085017732	456.502	432.31	456.179755248	172	0	0.252133460123339	-0.507941179788823	0.507941179788823	0.252133460123339	1.14705882352941	1.97058823529412	2.79411764705882	16.5250063577769	9.96509704554082	2.37244956901228	-2.37076196890513	2.45919494112239	-2.49218699189008	6.30128076126883	-0.142475293670859	1.70340329596358	1654.35485127482	23.3002359504622	18.5005541600762	18.5005541600762	16.4355607457755	11.5290846109733	11.5290846109733	9.43787638365037	9.43787638365037	7.48906320312551	7.48906320312551	5.96421036718752	5.96421036718752	-3.59	123971688.57689	19.8410710038055	6.72540414479689	2.44625969939515	193.44751589774	35.5514519933885	11.9774130040188	0	0	5.90717972935151	0	4.79453718407182	0	0	0	18.1991012053848	36.7526569652341	46.069016433462	34.3214864200424	19.7444549275533	49.5188794576757	0	14.8678667727449	5.73366747716219	44.3669900039087	0	53.5914724626253	0	5.74951183328391	11.0504560811685	0	5.74951183328391	0	43.921086292416	11.2816193597126	0	35.4939001608173	42.4645694792313	0	43.6116997283242	0	125.53	24.4776747753794	15.0075919737532	0	11.6566915626354	18.5290295205356	49.1751512200212	0	12.1327341369232	31.1892054735371	20.9342338412065	10.4705304309622	8.36434334845049	0	16.7582279821683	27.3982476017649	11.4671829194768	0.000121514655245	12.8183043273299	-1.23900998774421	2.26591562723192	0	0.269230769230769	34	6	8	0	2	2	3	2	5	6	5	8	1	0	1	1	7	3.3736	129.8249	5.50863830616573
CHEMBL2010917	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCNC(=O)CN)CC[C@H]1C	14.1038862250295	-0.364696131264719	14.1038862250295	0.028045124612386	0.276590880871352	555.848	498.392	555.439992684	226	0	0.233299008605552	-0.392562007854879	0.392562007854879	0.233299008605552	0.925	1.625	2.325	16.2684556442224	9.33019494733575	2.68912442478122	-2.71111700767187	2.75306230250562	-2.65621068268718	5.84081742155345	-0.204234332950881	1.48319137893021	1055.03214094602	29.3027541405048	26.3677937041832	26.3677937041832	18.6870124805704	16.3251323295448	16.3251323295448	15.9891114441381	15.9891114441381	14.3390179382745	14.3390179382745	11.4949623272527	11.4949623272527	-1.4	466875504.229029	30.070717891071	10.1050999526519	4.08194051864029	242.6204750196	21.4737720800156	0	0	11.814359458703	0	0	9.58907436814364	0	0	0	60.1152850347375	109.036886714728	13.0895128118252	18.0637132630577	14.6956017629844	11.814359458703	0	10.6335772080127	62.398150054953	112.357521391917	19.6342692177377	11.6491246369032	0	0	16.3672446851748	0	0	0	42.6591224590298	9.58907436814364	56.6644825777909	106.253555004168	11.6491246369032	0	0	0	104.45	0	14.6956017629844	0	57.4559406455092	36.7611369964707	44.9457513604821	12.841643245852	5.57310453006927	0	65.1757577126809	5.73366747716219	0	0	25.6997481754421	17.0281803782129	7.09904207632263	2.46099927113221	0	11.9821126563356	17.9799174425545	0	0.882352941176471	40	5	6	5	0	5	0	0	0	4	4	6	5	4	0	4	5	5.196	160.0496	4.70774392864352
CHEMBL169	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	12.7944292616886	-0.557033779286891	12.7944292616886	0.030190026857595	0.414108690584698	456.711	408.327	456.360345396	186	0	0.309752763661684	-0.480805443207428	0.480805443207428	0.309752763661684	0.909090909090909	1.60606060606061	2.27272727272727	16.3682832936578	9.33079009731734	2.69006285026155	-2.70942938825978	2.75277661138979	-2.65021644971744	5.76399190378646	-0.206150276700868	1.61270075110499	873.767491538075	24.1898699653825	22.2080883964701	22.2080883964701	15.2551608279923	13.8757065198192	13.8757065198192	14.4842859922794	14.4842859922794	13.3946147438793	13.3946147438793	10.8474070882591	10.8474070882591	-0.83	16035584.0227821	23.8906325091119	7.10993562979844	2.75202312256226	201.353803149937	10.2130547896814	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	60.1152850347375	109.036886714728	0	11.5189568571451	15.0075919737532	5.96930528795185	0	0	56.6644825777909	112.357521391917	0	11.6491246369032	0	0	0	0	0	0	22.2863264653816	4.79453718407182	56.6644825777909	106.253555004168	11.6491246369032	0	0	0	57.53	11.3842957573486	15.0075919737532	0	33.6818343114968	23.6716241846456	44.9457513604821	18.4147477759213	0	0	54.5421805046682	0	0	0	12.7944292616886	21.4109355476188	1.45849778882066	1.82492085811215	0	11.6441329987898	16.9504168783034	0	0.9	33	2	3	5	0	5	0	0	0	2	2	3	1	4	0	4	5	7.08950000000001	132.6116	4.68193666503724
CHEMBL404313	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	12.8121404985869	-0.906804597936001	12.8121404985869	0.008154761904762	0.408691359837413	488.709000000001	440.325	488.350174636	198	0	0.309752763661684	-0.480805443207428	0.480805443207428	0.309752763661684	1	1.68571428571429	2.31428571428571	16.3686808009463	9.32841205675196	2.70307050662183	-2.71333985188151	2.75304075672029	-2.67936677587268	5.76402226433368	-0.243616765367312	1.62193233972033	929.707645363466	25.7672202345721	22.6798658566596	22.6798658566596	16.2265046022951	14.1370198995098	14.1370198995098	14.4886874766227	14.4886874766227	13.5070493753514	13.5070493753514	11.0042573046038	11.0042573046038	-0.91	41475943.4964574	25.7275594385105	7.80125901783061	2.95202610843552	210.942270654329	20.4261095793628	0	0	0	0	5.96930528795185	4.79453718407182	0	0	0	53.1915478350469	97.2010746224054	5.41499046939678	24.2298052094063	25.2206467634346	5.96930528795185	0	0	56.6644825777909	105.116928957048	6.60688196451292	11.6491246369032	0	0	0	0	0	0	45.2102296073242	4.79453718407182	56.6644825777909	92.9089961815518	11.6491246369032	0	0	0	97.99	29.007219002242	25.2206467634346	0	34.687665465026	24.1745397614102	44.9457513604821	5.57310453006927	0	6.92373719969062	40.694706105287	0	0	0	12.8121404985869	42.8717209617478	-0.214085430921424	0.827718372396402	0	7.51091993736313	13.6082523274939	0	0.9	35	4	5	5	0	5	0	0	0	4	4	5	2	4	0	4	5	5.0327	135.4132	4.17230771132555
CHEMBL1957341	C[C@@]1(C(=O)OCc2ccccc2)CCC[C@@]2(C)[C@@H]3CC[C@@]4(O)C[C@@]3(CC[C@H]12)OC(=O)[C@]41CO1	13.4953131511379	-1.13561824056203	13.4953131511379	0.114338191295037	0.550229121023776	454.563	420.291	454.235538808	178	0	0.344018382493898	-0.460392569291052	0.460392569291052	0.344018382493898	1.09090909090909	1.81818181818182	2.54545454545455	16.6662963254121	9.41225203181325	2.77930426708245	-2.66151631785404	2.6930809625848	-2.71944761447579	5.85861134740272	-0.274841242919952	1.27208240291975	987.585539623327	23.114673407306	19.6009747440121	19.6009747440121	15.6764698945346	12.4860097849073	12.4860097849073	11.7994376929833	11.7994376929833	10.1917563543546	10.1917563543546	8.46380142789735	8.46380142789735	-1.92	54321618.5432462	21.6024802237944	6.8181818384555	2.79731527980429	194.523945394984	19.3171162562409	17.8089835864803	0	5.60105081098369	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	43.6763941649247	62.3450149445019	12.3387276690874	12.0218724339097	28.9061906243845	11.9386105759037	0	0	22.6657930311163	88.6240817802533	6.60688196451292	35.895286834005	0	0	0	0	0	0	40.4551723682084	30.4065451940567	22.6657930311163	70.7774988744863	30.331835342308	0	0	0	85.36	22.2181429023478	14.6956017629844	0	35.7962951021362	25.8693468332909	37.667559606327	0	0	30.331835342308	13.8474743993812	14.2105888614001	17.5562381288022	0	26.4807109910216	11.4452362268593	-2.63110762174303	-0.206865667358386	9.81224297568683	6.03570553405455	4.92450609934363	0	0.703703703703704	33	1	6	3	2	5	1	0	1	6	1	6	3	3	2	5	6	3.9321	118.8238	4.24995468798823
CHEMBL3769634	C[C@H](N)C(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@](C)(O)CCCC(C)(C)O)[C@@H]12	13.0206798550075	-0.908824453890065	13.0206798550075	0.016767907008482	0.307863202177999	549.837000000001	490.365	549.439323988	226	0	0.322401215773917	-0.460885759305455	0.460885759305455	0.322401215773917	0.948717948717949	1.56410256410256	2.15384615384615	16.5457297276288	9.34745862630508	2.71593289246034	-2.70297445712194	2.75683244201003	-2.66685747418439	5.74714938177956	-0.250729829807371	1.72976150581316	923.545363231119	29.396976746569	26.3480073328101	26.3480073328101	17.7056320051356	15.7951227873403	15.7951227873403	16.5542673343996	16.5542673343996	13.2536518913972	13.2536518913972	10.8541455729955	10.8541455729955	-0.69	143186036.300679	31.2501610685068	9.95046899925743	5.01508061453729	237.391733357555	25.7901126154844	12.1458072168963	0	0	0	5.96930528795185	4.79453718407182	0	0	0	34.6186859984531	131.316845044094	5.91790604616139	17.3060680097157	24.850982322394	5.96930528795185	0	0	51.0652535393949	155.973726253088	0	0	0	0	5.73366747716219	0	0	0	50.7407626990859	9.53140013787187	45.3315860622327	126.521851026476	0	0	0	0	113.01	17.2439424511153	20.1141193685939	0	51.6730120333584	24.6774553381748	51.3665729834081	0	6.92373719969062	20.7712115990719	34.6186859984531	10.4705304309622	6.34344064940791	0	13.0206798550075	33.2391336578446	4.22497254939497	0.499691499247377	-0.685030332138467	8.17002435561498	19.1870877656211	0	0.96969696969697	39	5	6	4	0	4	0	0	0	6	4	6	7	4	0	4	4	5.59350000000001	154.6898	5.05551732784983
CHEMBL3770533	C[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@](C)(O)CCCC(C)(C)O)CC[C@]23C)C1(C)C	12.4411253834984	-0.858121530405235	12.4411253834984	0.044981918125632	0.307863202177999	549.837	490.365	549.439323988	226	0	0.322410599148148	-0.460646740265261	0.460646740265261	0.322410599148148	0.948717948717949	1.56410256410256	2.15384615384615	16.5460749594824	9.34756345705476	2.71092886200189	-2.70259880108619	2.75497405058108	-2.66465166446548	5.74708760360477	-0.249049433845749	1.59442265952361	923.545363231119	29.396976746569	26.3480073328101	26.3480073328101	17.7056320051356	15.7951227873403	15.7951227873403	16.5560074547358	16.5560074547358	13.2274742176492	13.2274742176492	10.9536477152951	10.9536477152951	-0.69	141721141.24312	31.2501610685068	9.95046899925743	5.01508061453729	237.391733357555	25.7901126154844	12.1458072168963	0	0	0	5.96930528795185	4.79453718407182	0	0	0	34.6186859984531	131.819760620859	5.41499046939678	17.3060680097157	24.850982322394	5.96930528795185	0	0	51.0652535393949	155.973726253088	0	0	0	0	5.73366747716219	0	0	0	50.7407626990859	9.53140013787187	45.3315860622327	126.521851026476	0	0	0	0	113.01	23.3479088388636	20.1141193685939	0	45.56904564561	24.6774553381748	51.3665729834081	0	6.92373719969062	20.7712115990719	34.6186859984531	10.4705304309622	5.98137308749083	0	12.4411253834984	33.8858972477187	4.17130664722636	0.604304201977042	-0.614089388223202	8.28348673230349	19.2465960880084	0	0.96969696969697	39	5	6	4	0	4	0	0	0	6	4	6	7	4	0	4	4	5.59350000000001	154.6898	5.11918640771921
CHEMBL4100827	C[C@H](OC(=O)/C=C\c1ccc(O)cc1)[C@@H]1CC[C@H]([C@H](O)[C@H]2CC=CC(=O)O2)O1	12.0208418883572	-0.920190849388666	12.0208418883572	0.155081066654279	0.568357577874918	388.416	364.224	388.152203108	150	0	0.330622959223676	-0.507966250779557	0.507966250779557	0.330622959223676	1.21428571428571	1.92857142857143	2.64285714285714	16.586895891006	10.0055945818048	2.38997385014469	-2.28239393600999	2.28705824518146	-2.4142088549053	5.86776705888974	-0.163565880219462	1.47487910391558	752.522532589844	20.0956473593183	15.562542486344	15.562542486344	13.4187239933699	9.30551401654904	9.30551401654904	6.96120913999938	6.96120913999938	4.86754163830648	4.86754163830648	3.3173560129063	3.3173560129063	-2.64	2431421.19867373	20.1034979993844	9.03370207713327	5.20706560445581	162.766813857019	24.4236436510816	24.0614109965288	0	0	0	11.9386105759037	0	9.58907436814364	0	0	18.2087542437571	43.5375861809967	18.5728618365938	12.2079327754966	34.0127180192252	18.0146306827376	0	0	0	56.7060340072102	0	48.0569800860451	0	5.74951183328391	0	0	5.74951183328391	0	52.6714973043266	23.7996632295438	0	31.7496535601656	42.4935285943481	0	6.07602010683388	0	102.29	36.3544761268969	19.8021291578251	0	11.8534782210322	19.262464868778	5.563451491697	24.284774350591	31.2085115502816	0	0	14.2105888614001	16.3841302413249	0	23.3508935136206	19.6855377097578	0.762763444460289	-0.810583775919588	6.42997821531056	4.78548017355091	1.74513381122779	0	0.428571428571429	28	2	7	0	2	2	1	0	1	7	2	7	6	0	1	1	3	2.1173	100.2336	5.05551732784983
CHEMBL4446081	C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H](n4cnc5ccccc5c4=O)C(=O)N1[C@@H]23	13.5122962333081	-1.47155257936508	13.5122962333081	0.013452144746788	0.658480643059435	402.41	384.266	402.132805056	150	0	0.261424899733783	-0.380800740488879	0.380800740488879	0.261424899733783	1.03333333333333	1.76666666666667	2.6	16.2958447067857	9.81790069108887	2.66070897200092	-2.4435112988586	2.54633124266632	-2.6067521317763	6.06430571722815	-0.158018381048796	1.5696305718607	1317.73542937047	20.7837280925172	16.0961228603534	16.0961228603534	14.4313761031218	9.86308445308909	9.86308445308909	8.13885744963802	8.13885744963802	6.64733170121318	6.64733170121318	5.26324030517713	5.26324030517713	-3.52	12881532.2994616	17.3479188012316	5.54414522605592	1.89103596332645	170.519940153104	10.0064371256912	23.8505080814141	0	5.90717972935151	11.4664466244035	0	23.8506209308573	4.98397852094721	0	0	30.331835342308	25.1228384050754	11.984273114623	22.9176312815292	14.6956017629844	28.4046706654676	0	14.450987899589	0	37.1950669040308	4.89990973085048	70.7755121932783	0	0	10.4591766259025	5.68738627468356	0	0	43.5794911944153	15.1901251791273	0	24.9498511434616	59.6527938065293	0	10.9029249320811	0	95.74	23.8505080814141	19.4901389470562	0	23.794447976681	22.1537626984616	0	20.6942391842569	55.4546737473835	0	4.98397852094721	0	1.29131566515495	0	46.9617742367328	12.2133260896951	-0.064749191088025	-0.595953097160708	12.407735764416	0.545100177416646	1.65811702149996	0	0.272727272727273	30	1	8	0	3	3	2	1	3	6	1	8	1	0	2	2	6	1.1325	107.5778	4.49214412830417
CHEMBL19980	C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1	11.6122849741749	-0.717213718820862	11.6122849741749	0.024558767951626	0.52565521332522	280.364	256.172	280.167459248	112	0	0.330279286538211	-0.459521382207435	0.459521382207435	0.330279286538211	1.25	2.05	2.85	16.5418437587059	9.89550066190088	2.34886224036239	-2.19238052492389	2.35751593707499	-2.21498909781531	5.81656439811894	-0.142039031874037	2.10720116080826	387.93811095429	14.5351694270032	11.942610100567	11.942610100567	9.5585506480638	7.47586347692132	7.47586347692132	5.9092064425851	5.9092064425851	4.18863707300117	4.18863707300117	3.0986658813242	3.0986658813242	-1.13	34603.9056949103	15.2624857319937	7.04400060858987	4.18316320843354	119.686049206294	14.9499177434815	0	0	0	0	5.96930528795185	0	4.79453718407182	0	0	12.1520402136678	56.9396775134773	6.07602010683388	18.3118991632449	19.7444549275533	5.96930528795185	0	0	11.8358120923228	57.3397444775656	0	24.3040804273355	0	0	0	0	0	0	34.4942592408782	9.53140013787187	11.8358120923228	39.0278453143207	24.3040804273355	0	0	0	66.76	12.0732716757002	15.0075919737532	0	24.0437448678194	12.841643245852	19.262464868778	12.1520402136678	0	6.92373719969062	12.1520402136678	4.73686295380005	5.23437696837994	0	11.6122849741749	19.9797016059638	0	-0.248912037037037	0	9.87034966301335	1.88553215883844	0	0.6875	20	2	4	1	1	2	0	0	0	4	2	4	0	1	0	1	2	1.9624	75.9126	7.16749108729376
CHEMBL4207002	C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)/C=C/C(=O)O1	12.8378732494358	-0.590702193070103	12.8378732494358	0.079730094481662	0.218631478488448	566.566	525.238	565.236178772	210	0	0.330321354193083	-0.45952088279771	0.45952088279771	0.330321354193083	1.13157894736842	1.86842105263158	2.57894736842105	35.4967552258134	9.89192210832331	2.37661763460266	-2.246095252578	2.37397157823482	-2.27806522258443	6.1829639448074	-0.14989525129342	1.58914617453599	929.075817513895	27.3298518780003	22.2741841725775	23.7860420646144	18.3885804484089	13.7806739378745	14.8497189055242	10.2581023737672	11.0140313197857	7.28869049070439	7.6267521925958	5.30169180290573	5.70976837571831	-2.02	254189429.153773	30.5204440850635	16.168660818469	9.93916355157228	236.509880028853	19.4801630332913	6.1039663877483	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	23.201879780465	24.284774350591	81.5596003417882	48.9516537523707	12.2079327754966	24.1693276705845	40.8278766310523	0	0	11.8358120923228	76.6022093463436	29.7494294326163	54.133000192879	0	0	4.89990973085048	5.68738627468356	0	23.201879780465	60.2065568357551	25.4836218986697	11.8358120923228	57.4329400518697	48.569548701182	0	0	0	76.07	18.1772380634485	14.6956017629844	0	30.3299053909489	31.0224717587187	50.0236370699098	6.07602010683388	6.07602010683388	6.92373719969062	41.3174182183647	32.6756056880651	11.354082138867	11.8246080625103	27.3092310090219	10.3538506297292	2.2184492463143	0.352189692363745	8.25275829122767	11.5272941343098	3.36309235121168	0	0.6	38	1	6	1	1	2	1	0	1	6	1	8	10	1	0	1	3	5.82020000000001	152.8188	5.86327943284359
CHEMBL4209689	C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)c2ccc(N(CCCl)CCCl)cc2)/C=C/C(=O)O1	13.0704395261191	-0.665202755931472	13.0704395261191	0.05896905003479	0.303627208504594	524.485	489.205	523.18922858	192	0	0.338225921937076	-0.459520882793307	0.459520882793307	0.338225921937076	1.14285714285714	1.85714285714286	2.54285714285714	35.4967549207368	9.89175726358216	2.37892137994177	-2.25165076010773	2.37531789263518	-2.28456035245903	6.18305981214133	-0.142057914311344	1.79073836907208	882.062736802958	25.2085315344407	20.1528638290179	21.6647217210548	16.9054172008145	12.323567156688	13.3926121243377	9.20042483794204	9.9563537839605	6.58459671871658	6.92265842060799	4.78067219620907	5.18874876902165	-2.02	61023571.7202943	27.5656323682143	13.9064174260725	8.26289397202424	217.415053685663	19.4801630332913	6.1039663877483	0	0	0	11.9386105759037	0	9.58907436814364	0	23.201879780465	12.1520402136678	75.2872397411624	42.5308321294447	17.7713842671936	24.1693276705845	40.8278766310523	0	0	11.8358120923228	57.3397444775656	29.7494294326163	54.133000192879	0	0	4.89990973085048	5.68738627468356	0	23.201879780465	60.2065568357551	14.2682630916719	11.8358120923228	49.3858339900895	48.569548701182	0	0	0	76.07	24.1465433514003	14.6956017629844	0	17.9397784800711	43.2546144393148	24.9498511434616	6.07602010683388	18.2087542437571	19.0564713366138	17.0519499445182	32.6756056880651	11.3575037016978	11.7981382788636	27.4457864758939	10.3524596646116	1.32814713066382	-0.067451918612904	7.12475762052602	9.53574617260109	3.18046842931063	0	0.555555555555556	35	1	6	1	1	2	1	0	1	6	1	8	7	1	0	1	3	5.11110000000001	139.2043	5.02826040911222
CHEMBL114717	C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCC(=O)O)C[C@H]2[C@H](O)/C=C/C(=O)O1	11.8167917211587	-1.0414237570806	11.8167917211587	0.024185825564794	0.568950903923408	380.437	352.213	380.183503236	150	0	0.33027928656133	-0.481218928825948	0.481218928825948	0.33027928656133	1.25925925925926	2.03703703703704	2.77777777777778	16.5466556284433	9.89548831594727	2.37844404569884	-2.1925218285722	2.37681860959532	-2.22128539329704	5.81711614548704	-0.151549148261992	2.0211169890189	595.137646892937	19.8111903089421	15.5815685343317	15.5815685343317	12.8462443482985	9.496452862202	9.496452862202	7.26098954559758	7.26098954559758	5.01137079120851	5.01137079120851	3.62749378603334	3.62749378603334	-2.15	865482.8719365	21.153491726184	10.2531008071073	7.17025522308406	158.582407093475	19.6867806972815	6.1039663877483	0	0	0	17.9079158638556	9.58907436814364	4.79453718407182	0	0	12.1520402136678	56.9396775134773	6.07602010683388	25.0495760213486	34.070392249497	17.9079158638556	0	0	11.8358120923228	70.1813877234176	0	24.3040804273355	0	0	0	0	0	0	46.4328698167819	23.8573374598156	11.8358120923228	51.8694885601727	24.3040804273355	0	0	0	110.13	24.0118822516038	19.4901389470562	0	36.8853881136714	12.841643245852	19.262464868778	12.1520402136678	0	6.92373719969062	12.1520402136678	14.5802533024408	10.6530051557112	0	34.1773403568001	19.1493336807264	0	-2.2084577309261	0	8.54468804072228	1.85075716363278	0	0.65	27	2	7	1	1	2	0	0	0	6	2	7	4	1	0	1	2	2.3781	96.6556	5.79588001734408
CHEMBL4218504	C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)C[C@H]2[C@H](O)/C=C/C(=O)O1	12.6027170847518	-0.801174940873844	12.6027170847518	0.094751026642191	0.218631478488448	566.566	525.238	565.236178772	210	0	0.33027928656133	-0.462326495840983	0.462326495840983	0.33027928656133	1.13157894736842	1.86842105263158	2.57894736842105	35.4967552258128	9.89548776484744	2.37830378775029	-2.22580914294142	2.37806614518973	-2.26954181414164	6.18296219756663	-0.148758042575122	1.48289800318546	929.075817513895	27.3298518780003	22.2741841725775	23.7860420646144	18.3885804484089	13.7806739378745	14.8497189055242	10.2522642054545	11.008193151473	7.32508793631019	7.6631496382016	5.30282272051129	5.71089929332388	-2.02	260707646.429515	30.5204440850635	16.168660818469	9.93916355157228	236.509880028853	19.4801630332913	6.1039663877483	0	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	23.201879780465	24.284774350591	87.4775063879496	43.0337477062093	12.2079327754966	24.1693276705845	40.8278766310523	0	0	11.8358120923228	76.6022093463436	29.7494294326163	54.133000192879	0	0	4.89990973085048	5.68738627468356	0	23.201879780465	60.2065568357551	25.4836218986697	11.8358120923228	57.4329400518697	48.569548701182	0	0	0	76.07	12.0732716757002	14.6956017629844	0	30.0130501557712	37.4432933816447	44.4601855782127	17.7154917053648	0	6.92373719969062	41.3174182183647	32.6756056880651	11.1718876545402	11.8103747361649	26.7901114136666	10.7651968317775	2.25913612419627	0.437254317313897	8.30733542173962	11.6344496974536	3.37980935870302	0	0.6	38	1	6	1	1	2	1	0	1	6	1	8	10	1	0	1	3	5.82020000000001	152.8188	5.16494389827988
CHEMBL4204819	C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)c3ccc(N(CCCl)CCCl)cc3)C[C@H]2[C@H](O)/C=C/C(=O)O1	12.8352833614351	-0.827691044166097	12.8352833614351	0.05896905003479	0.303627208504594	524.485	489.205	523.18922858	192	0	0.337896947314066	-0.459521382207406	0.459521382207406	0.337896947314066	1.14285714285714	1.85714285714286	2.54285714285714	35.4967549207362	9.89548724953017	2.38071532648343	-2.22610203413748	2.37966796198058	-2.27123976153951	6.1830550590489	-0.142044999755321	1.64928012062328	882.062736802958	25.2085315344407	20.1528638290179	21.6647217210548	16.9054172008145	12.323567156688	13.3926121243377	9.19458666962933	9.95051561564778	6.62099416432239	6.9590558662138	4.77546898007117	5.18354555288375	-2.02	62722346.3171167	27.5656323682143	13.9064174260725	8.26289397202424	217.415053685663	19.4801630332913	6.1039663877483	0	0	0	11.9386105759037	0	9.58907436814364	0	23.201879780465	12.1520402136678	81.2051457873238	36.6129260832833	17.7713842671936	24.1693276705845	40.8278766310523	0	0	11.8358120923228	57.3397444775656	29.7494294326163	54.133000192879	0	0	4.89990973085048	5.68738627468356	0	23.201879780465	60.2065568357551	14.2682630916719	11.8358120923228	49.3858339900895	48.569548701182	0	0	0	76.07	12.0732716757002	14.6956017629844	0	30.0130501557712	43.2546144393149	24.9498511434616	12.1520402136678	12.1327341369232	19.0564713366138	17.0519499445182	32.6756056880651	11.1763152149121	11.7742127936756	26.9202262419067	10.7638058666599	1.42167623969661	0.057041833216387	7.24369942856484	9.47989381602346	3.21868412089998	0	0.555555555555556	35	1	6	1	1	2	1	0	1	6	1	8	7	1	0	1	3	5.11110000000001	139.2043	4.97592501269257
CHEMBL2216825	C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O	13.5422053203998	-0.916681499250042	13.5422053203998	0.028172781968015	0.633011092543139	457.479	430.263	457.173666824	176	0	0.308800798496584	-0.506763677161708	0.506763677161708	0.308800798496584	1.03030303030303	1.75757575757576	2.45454545454545	16.592689035015	9.75837223938821	2.51441707707046	-2.41337938499747	2.4544161285233	-2.50251292019399	6.28659813022555	-0.142168428661331	1.56603834292967	1092.18031016541	23.7647020445295	18.9014965143628	18.9014965143628	15.595131908273	11.139147457821	11.139147457821	9.4299997391808	9.4299997391808	7.21397067683704	7.21397067683704	5.51136522668517	5.51136522668517	-2.59	27257435.3943144	22.2145297315202	7.73145427299981	3.25351840084533	190.460936695582	29.323553381932	11.8534782210322	17.6704562804782	0	0	5.96930528795185	14.3836115522155	0	0	0	6.06636706846161	40.4300070561233	22.7418483426112	41.9732431956855	38.807255203297	17.5357951806817	0	4.89990973085048	0	69.354756800871	14.0953439653544	39.9692976721527	0	5.74951183328391	0	0	5.74951183328391	0	83.3057764344575	19.005126045472	0	59.0725128762162	23.2789431970618	0	0	0	122.6	54.1595935071715	24.5966663418969	0	40.4852863288904	11.984273114623	0	6.06636706846161	19.9138414678429	18.9952536962049	0	14.2105888614001	17.1047413696862	0	40.6978517738782	21.6590765461144	0.642785065013151	-1.73671280835335	2.9018989447794	-3.56949131409449	3.41202682802597	3.72115692828383	0.541666666666667	33	2	9	1	3	4	1	0	1	9	2	9	2	0	2	2	5	1.3116	114.0126	7.82390874094432
CHEMBL4280872	C[C@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4	13.1924811166751	-1.60797847379693	13.1924811166751	0.112280604371378	0.286859595894302	455.47	434.302	455.148120772	170	0	0.252133462156944	-0.507941179788816	0.507941179788816	0.252133462156944	1.08823529411765	1.91176470588235	2.76470588235294	16.53359446298	9.93264395901244	2.52341900333628	-2.44171590328276	2.53019007418742	-2.551360852778	6.30633203793528	-0.257095202512169	1.76730514271558	1765.41038220751	23.0931291692757	18.2402808126969	18.2402808126969	16.3977025983106	11.4908253700308	11.4908253700308	9.7308215530983	9.7308215530983	8.03235219446019	8.03235219446019	6.71925907205208	6.71925907205208	-3.59	140724100.299456	18.7945119581659	5.72177655198087	1.88505670295014	192.105999285989	34.5074330379112	18.0813793917671	5.72498559397025	0	5.90717972935151	0	4.79453718407182	0	0	0	18.1991012053848	36.7526569652341	34.5104748866978	33.7342207499103	24.850982322394	49.5188794576757	0	14.450987899589	0	44.0501347687309	0	53.5914724626253	0	5.74951183328391	5.31678860400633	0	5.74951183328391	0	42.5688939849529	17.0066049536829	0	35.4939001608173	42.4645694792313	0	43.6116997283242	0	108.88	24.1608195402017	20.1141193685939	0	18.0775131855614	12.1082078976096	49.1751512200212	0	19.0564713366138	39.4660346378908	5.31678860400633	4.73686295380005	10.1669321617536	0	13.1924811166751	40.0774691342842	2.9875735649198	-0.043852972516166	12.9437073270411	-2.21343127991938	2.13912094776182	0	0.269230769230769	34	4	8	0	3	3	3	2	5	7	4	8	0	0	1	1	8	3.1784	125.6816	5.2518119729938
CHEMBL3753457	C[C@H]1[C@@H]2CC[C@@]3(C)OO[C@@]24[C@@H](C[C@H]1O)[C@@H](C)[C@H](OC(=O)/C=C/c1ccccc1F)O[C@@H]4O3	13.8205939679798	-0.96988591279082	13.8205939679798	0.013886558184829	0.430058871287775	448.487	419.255	448.189731488	174	0	0.332586869918949	-0.432183159391423	0.432183159391423	0.332586869918949	1.21875	2	2.78125	19.1421952950437	9.56982098824438	2.70580373444564	-2.60204770850923	2.60152750748354	-2.71642968156994	5.86707551674117	-0.576937832020789	1.39271097127457	917.363731154626	22.6729976285079	18.4015416543171	18.4015416543171	15.2326364643387	11.2476689698546	11.2476689698546	9.67295967611665	9.67295967611665	7.75075661440254	7.75075661440254	5.88276939046667	5.88276939046667	-1.84	18330823.9576632	21.9771135694267	7.8830722908653	3.40034576215076	185.905746250773	19.3171162562409	5.8172208410459	11.8910775403189	12.0771378819058	0	5.96930528795185	0	18.9600941382589	0	0	32.0465756047661	37.8256736669995	35.8140113599411	6.1039663877483	38.2772103944997	12.0453253947857	0	0	23.6716241846456	70.1058582778229	0	41.7221607134232	0	0	0	4.39041504767482	0	0	41.1480144927656	28.7802679519842	29.4888450256915	45.5971279595469	30.3414883806803	0	6.07602010683388	0	83.45	41.8587079389708	14.2914796265873	0	29.2350756763426	12.841643245852	6.42082162292601	18.2184072821294	25.1228384050754	13.8474743993812	0	23.9857307679124	31.8246284959452	0	24.2845694361371	10.7978599429255	-0.586928224234546	-2.56216313233223	6.16239403282992	2.18199822342607	5.73097455863631	0	0.625	32	1	7	1	4	5	1	0	1	7	1	8	3	1	4	5	6	3.5609	109.7438	4.04783742578554
CHEMBL3752839	C[C@H]1[C@@H]2CC[C@@]3(C)OO[C@@]24[C@@H](C[C@H]1OC(=O)/C=C/c1ccccc1)[C@@H](C)[C@H](OC(=O)/C=C/c1ccccc1)O[C@@H]4O3	12.9289633052614	-0.995565118905789	12.9289633052614	0.042424675089857	0.253121235074723	560.643	524.355000000001	560.241018112	216	0	0.332585118150999	-0.458907679583942	0.458907679583942	0.332585118150999	0.829268292682927	1.4390243902439	2.07317073170732	17.2560433052381	9.56888148102	2.71114960826019	-2.60404657705771	2.60639463244333	-2.71835512287135	5.87289074930417	-0.576882735219494	1.23204360869655	1309.02773614259	28.6143089283765	23.5116623202527	23.5116623202527	19.7714426045989	14.3491389328415	14.3491389328415	11.7141380395198	11.7141380395198	9.10729398963404	9.10729398963404	6.89649011785197	6.89649011785197	-3.3	2138893189.70451	27.8495209209725	11.1736209684933	5.37168379223703	239.683361942271	18.9474518152002	6.1039663877483	11.8910775403189	12.0771378819058	0	11.9386105759037	0	19.3642162746559	0	0	74.5111450839974	48.9622296887658	36.326579975078	0	38.3116680898561	24.0906507895715	0	0	23.6716241846456	70.1058582778229	0	83.9426138816779	0	0	0	0	0	0	42.0107923858767	38.3116680898561	23.6716241846456	51.1605794512439	72.8157108982839	0	12.1520402136678	0	89.52	35.9068259981284	9.58907436814364	0	29.7755905723939	12.841643245852	17.54772460632	12.1520402136678	12.1520402136678	74.5111450839974	6.92373719969062	28.7225937217124	24.6292705137978	0	37.882613579898	0	0.891751506470579	-2.5284359628572	19.1492821767856	6.09398003373477	5.88153815217037	0	0.454545454545454	41	0	8	1	4	5	2	0	2	8	0	8	6	1	4	5	7	5.68610000000001	149.135	4.44393884099047
CHEMBL3754800	C[C@H]1[C@@H]2CC[C@@]3(C)OO[C@@]24[C@@H](C[C@H]1OC(=O)/C=C/c1ccccc1F)[C@@H](C)[C@H](OC(=O)/C=C/c1ccccc1F)O[C@@H]4O3	14.0543196414151	-1.0773113115567	14.0543196414151	0.156653785446104	0.229251297161007	596.623	562.351000000001	596.222174488	228	0	0.332586869942232	-0.458907669984159	0.458907669984159	0.332586869942232	0.86046511627907	1.46511627906977	2.09302325581395	19.1435885481272	9.56888133651471	2.71125690256271	-2.60404576949097	2.60655813180071	-2.71835567281909	5.87369948028818	-0.57688284324304	1.23310115555161	1443.48598487425	30.3547959043826	24.1128907278919	24.1128907278919	20.5928098096448	14.5604367391841	14.5604367391841	11.9357967239184	11.9357967239184	9.29281078973139	9.29281078973139	6.97582051454959	6.97582051454959	-3.44	4452148377.5106	29.623745572105	11.5730165607142	5.52783263056089	248.014432748124	18.9474518152002	17.7384080698401	11.8910775403189	12.0771378819058	0	11.9386105759037	0	28.1450463700055	0	0	50.2456768101509	49.968060842295	47.4534829584719	0	47.0924981852057	24.0906507895715	0	0	23.6716241846456	70.1058582778229	0	83.4443214268464	0	0	0	8.78083009534964	0	0	42.0107923858767	38.3116680898561	35.3060658667374	51.1605794512439	60.6829767613606	0	12.1520402136678	0	89.52	59.5631401141299	18.3699044634933	0	28.8806211218782	19.262464868778	6.07602010683388	30.3607944574249	43.3219396104603	13.8474743993812	0	28.7225937217124	52.3674515090626	0	37.7492130771744	0	-0.495117945295165	-4.37165120104808	12.23556343298	4.20748556172984	5.64038889872979	0	0.454545454545454	43	0	8	1	4	5	2	0	2	8	0	10	6	1	4	5	7	5.96430000000001	149.051	4.90204892900585
CHEMBL3752468	C[C@H]1[C@@H]2CC[C@@]3(C)OO[C@@]24[C@@H](C[C@H]1OC(=O)CCc1ccccc1)[C@@H](C)[C@H](OC(=O)CCc1ccccc1)O[C@@H]4O3	13.0233733144442	-0.970406939893443	13.0233733144442	0.002637053305205	0.305747052100504	564.675	524.355000000001	564.27231824	220	0	0.307938484904963	-0.462043577292446	0.462043577292446	0.307938484904963	0.829268292682927	1.4390243902439	2.07317073170732	17.2560448143921	9.56883564157914	2.71133820549126	-2.60453680531692	2.60668961178439	-2.71856902121513	5.70057048063756	-0.576944198570593	1.1849050034753	1220.25345110883	28.6143089283765	24.0306883682404	24.0306883682404	19.7714426045989	14.9419852901687	14.9419852901687	12.3032470355128	12.3032470355128	9.6362484206952	9.6362484206952	7.29580825088531	7.29580825088531	-2.78	2138893189.70451	28.3448325185801	11.4792013011701	5.54849164299228	241.06256800664	18.9474518152002	6.1039663877483	11.8910775403189	12.0771378819058	0	11.9386105759037	9.58907436814364	9.77514190651223	0	0	74.5111450839974	49.65183272095	37.0161830072622	0	38.3116680898561	11.9386105759037	0	0	23.6716241846456	95.789144769527	0	71.7905736680101	0	0	0	0	0	0	42.0107923858767	51.1533113357081	23.6716241846456	64.0022226970959	60.6636706846161	0	0	0	89.52	23.9682154222247	9.58907436814364	0	48.1350227712236	32.1041081146301	17.54772460632	0	0	74.5111450839974	6.92373719969062	28.7225937217124	24.8994784534552	0	38.1217499562882	0	1.29991498142664	-1.94067075993643	19.8124429938085	1.8339376399222	5.97314673503571	0	0.575757575757576	41	0	8	1	4	5	2	0	2	8	0	8	8	1	4	5	7	5.52490000000001	147.709	4.68867004769621
CHEMBL3926361	C[C@H]1[C@@H]2CC[C@]3(C)OO[C@@]24[C@@H](C[C@H]1O)[C@@H](C)[C@H](OC(=O)c1cccc(SC2CCCCC2)c1)O[C@@H]4O3	13.2840965792181	-0.928284127800549	13.2840965792181	0.021453840831061	0.416377421479444	518.672	480.368	518.233824556	198	0	0.339982120877911	-0.431749102324364	0.431749102324364	0.339982120877911	1.08333333333333	1.88888888888889	2.69444444444444	32.1666646421634	9.56980520730308	2.7063299167263	-2.60221624733689	2.60250533832977	-2.71654535636224	7.99525380677043	-0.576847981136007	1.21658899431204	978.399804384795	25.0787750224437	21.3900091085149	22.2065056894426	17.2882793570045	13.6483430532385	14.5279958644934	11.6922370406771	13.0660104885303	9.36213016157044	10.6929674363564	7.20627221110777	8.51235115314688	-1.16	186483723.289148	25.1362331252722	9.54328051023465	4.21824855899471	217.006861209454	19.3171162562409	0	11.8910775403189	12.0771378819058	0	5.96930528795185	0	14.569679090584	0	11.7618849493911	39.1763063366209	56.7240309429409	34.3199612669101	11.6674178794453	33.8867953468249	17.731190237343	0	0	23.6716241846456	112.355387897953	0	29.8289197655434	0	0	0	0	0	11.7618849493911	46.3979525227478	23.9857307679124	23.6716241846456	82.4957732582488	29.1609517493642	0	0	0	83.45	36.0414870979249	9.90106457891253	0	23.6716241846456	23.6550327675312	11.3163050984438	32.1041081146301	6.06636706846161	37.7420934856956	12.9901042681522	23.9857307679124	18.7023183265071	1.86174548968897	26.3433293004868	11.5623778812638	-0.300929306720754	-1.63050619787384	7.71860684444424	6.31970059899565	5.92335706320806	0	0.75	36	1	7	2	4	6	1	0	1	8	1	8	4	2	4	6	7	5.447	132.8053	3.68951910853732
CHEMBL3953993	C[C@H]1[C@@H]2CC[C@]3(C)OO[C@@]24[C@@H](C[C@H]1O)[C@@H](C)[C@H](OC(=O)c1cccc(SCc2ccccc2)c1)O[C@@H]4O3	13.2661301870445	-0.942535722432896	13.2661301870445	0.007405040755475	0.318714072529081	526.651	492.379	526.202524428	198	0	0.339982120972474	-0.431749102324141	0.431749102324141	0.339982120972474	1.08108108108108	1.89189189189189	2.7027027027027	32.1665367240334	9.56980519526174	2.70626383061966	-2.60221507222838	2.60226241637767	-2.71654517566386	7.98145261103229	-0.576847994764898	1.20502969357589	1140.08489654679	25.7858818036303	21.3709830605272	22.1874796414549	17.7882793570045	13.1490563396263	14.1346548992798	11.08864069583	12.1373954858107	8.7555086691521	9.82044679680189	6.58821686359833	7.4990930318345	-1.94	310028455.041753	25.344242134053	9.66555507031182	4.41373544148937	221.245075997064	19.3171162562409	0	11.8910775403189	12.0771378819058	0	5.96930528795185	0	14.569679090584	0	11.7618849493911	50.2456768101509	49.4458391887859	34.8228768436747	11.6674178794453	33.8867953468249	17.731190237343	0	0	23.6716241846456	80.7541953600875	0	65.7242065995485	0	0	0	0	0	11.7618849493911	41.1480144927656	29.7385843746592	23.6716241846456	55.9551166353157	59.4927870916723	0	0	0	83.45	36.0414870979249	9.90106457891253	0	23.6716241846456	18.405094737549	17.0691587051906	5.563451491697	17.8282520178527	50.2456768101509	19.0564713366138	23.9857307679124	18.6483730968979	1.67072697117045	26.1998955475365	10.9473469397277	0.850214956247934	-0.939922605173694	17.6962248538197	-0.125569377047392	5.88604295015422	0	0.551724137931034	37	1	7	1	4	5	2	0	2	8	1	8	5	1	4	5	7	5.31450000000001	136.0783	3.83505262737816
CHEMBL3401048	C[C@]1(CC#N)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1CC#N	9.69444566581606	-0.027709081317712	9.69444566581606	0.027709081317712	0.8846733519435	294.398	272.222	294.173213324	114	0	0.115370618264315	-0.5079560321953	0.5079560321953	0.115370618264315	1.27272727272727	2.09090909090909	2.81818181818182	16.2546889682868	9.52992003928781	2.47419151948986	-2.50386652561753	2.56470814679554	-2.42016219850077	5.3960531252589	0.038025664888547	1.9608196369701	654.379521476909	15.7422762081898	13.0483830887569	13.0483830887569	10.5866654043883	8.14538302517677	8.14538302517677	7.18846650322141	7.18846650322141	6.02240861484721	6.02240861484721	4.85922469110354	4.85922469110354	-2	107175.957665452	14.9173553719008	5.65289256198347	2.35491172476234	131.743381414728	5.10652739484071	5.74951183328391	0	0	0	0	0	0	10.523783109477	0	12.9901042681522	72.1116322199022	12.841643245852	12.1384426255845	5.10652739484071	0	10.523783109477	0	17.2508025617196	51.3665729834081	0	29.3260041887788	0	17.8879544588685	0	0	5.74951183328391	0	5.10652739484071	6.42082162292601	39.9130282967811	56.0726543438761	18.1991012053848	0	0	0	67.81	0	15.6303105043177	0	5.41499046939678	36.3448732176201	25.683286491704	11.126902983394	6.06636706846161	6.06636706846161	25.1285468937368	0	0	0	0	28.1627531152243	2.59436624727051	1.61760825406456	10.4591631357292	5.22088574472999	2.19522350298144	0	0.578947368421053	22	1	3	2	0	2	1	0	1	3	1	3	2	1	0	1	3	4.28186	83.9498000000001	4.9515581964496
CHEMBL3401049	C[C@]1(CC#N)CC[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]1CC#N	10.0279178880383	-0.172939146867042	10.0279178880383	0.012370362496851	0.770974889183121	312.457	284.233	312.220163516	124	0	0.062709772371222	-0.392796684847134	0.392796684847134	0.062709772371222	1.21739130434783	2	2.69565217391304	16.2659395357407	9.46524200057467	2.53919388863986	-2.5758504865257	2.61808240642649	-2.50172880763432	5.24721452772079	-0.046766857352717	1.94055339684069	583.429543769584	16.6649259390002	14.3852463819404	14.3852463819404	10.9426541070407	9.05891464204105	9.05891464204105	8.54582923505373	8.54582923505373	7.39017102764554	7.39017102764554	5.93218692917425	5.93218692917425	-1.32	147140.620576929	16.5347240230095	5.95308479478267	2.60023587350511	139.545447823727	5.10652739484071	0	0	0	0	0	0	0	10.523783109477	0	25.4965990362844	67.1086288148338	12.841643245852	18.2424090133329	5.10652739484071	0	10.523783109477	0	28.5836990772777	71.3180137705376	0	11.6491246369032	0	12.1384426255845	0	0	0	0	11.210493782589	0	51.2459248123392	65.2140473827893	11.6491246369032	0	0	0	67.81	0	15.6303105043177	0	16.9339473265419	30.5953613843362	38.5249297375561	5.57310453006927	0	0	32.0619371317997	0	0	0	0	28.6475244626789	1.64151182077769	1.45669973544973	4.7811544801065	9.36342394312204	4.60968555786512	0	0.8	23	1	3	3	0	3	0	0	0	3	1	3	2	2	0	2	3	4.34366	88.9358	4.71851211205992
CHEMBL3401051	C[C@]1(CC#N)CC[C@H]2[C@@H](CCC3=C(O)C(=O)CC[C@@]32C)[C@@H]1CC#N	11.9193526463616	-0.122431618480726	11.9193526463616	0.017956716637273	0.812698330760522	326.44	300.232	326.199428072	128	0	0.196603949611759	-0.504377285306781	0.504377285306781	0.196603949611759	1.16666666666667	1.91666666666667	2.58333333333333	16.2731982666312	9.45832958754393	2.55622366726599	-2.57712596392686	2.62776909226302	-2.50859497555661	5.94609972285638	-0.121445640473918	1.98841489518081	668.106783545705	17.5351694270032	14.638794134025	14.638794134025	11.3701744619693	9.06858007988267	9.06858007988267	8.47315329365671	8.47315329365671	7.40617970193324	7.40617970193324	5.97700441872594	5.97700441872594	-1.81	225061.949818007	17.0273663027695	5.92248920568531	2.3548768712135	143.70696992377	5.10652739484071	0	11.5424098180211	0	0	0	4.79453718407182	0	10.523783109477	0	13.8474743993812	66.260911721977	19.262464868778	12.1384426255845	9.90106457891253	5.78324494636494	10.523783109477	0	28.5836990772777	65.2140473827893	0	11.3322694017254	0	12.1384426255845	0	0	0	0	10.8897723412056	4.79453718407182	51.2459248123392	65.2140473827893	11.3322694017254	0	0	0	84.88	0	20.4248476883895	0	28.2902968029761	31.0982769611008	37.6772126446993	0	0	0	25.9859170249658	0	0	0	11.9193526463616	28.9318236355863	0.747981216406316	0.954802971457689	4.69666277176874	5.87218219849668	4.37719455992274	0	0.75	24	1	4	3	0	3	0	0	0	4	1	4	2	2	0	2	3	4.43756	89.5078	5.06098022355133
CHEMBL3401050	C[C@]1(CC#N)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CC#N	11.8198156093245	-0.020128456475183	11.8198156093245	0.020128456475183	0.751092507625151	310.441	284.233	310.204513452	122	0	0.155197290437271	-0.294865963421845	0.294865963421845	0.155197290437271	1.17391304347826	1.95652173913043	2.65217391304348	16.1376347364741	9.46000135067516	2.54325366566497	-2.57718163791014	2.62202726100584	-2.50276902768341	5.91236137100315	-0.117097292102786	1.94981517282389	622.533381570623	16.6649259390002	14.2689308077147	14.2689308077147	10.9426541070407	8.92232355132231	8.92232355132231	8.35870558795393	8.35870558795393	7.27428231194796	7.27428231194796	5.84979916362423	5.84979916362423	-1.61	147140.620576929	16.2549183565253	5.78906909068282	2.51237166878085	138.912736171574	0	0	5.78324494636494	0	0	0	4.79453718407182	0	10.523783109477	0	19.4205789294505	66.7638272987417	19.262464868778	12.1384426255845	4.79453718407182	5.78324494636494	10.523783109477	0	28.5836990772777	65.2140473827893	0	11.6491246369032	0	12.1384426255845	0	0	0	0	5.78324494636494	4.79453718407182	51.2459248123392	65.2140473827893	11.6491246369032	0	0	0	64.65	0	15.3183202935488	0	16.6132258851585	37.0161830072622	32.1041081146301	5.57310453006927	0	6.07602010683388	25.9859170249658	0	0	0	11.8198156093245	18.6051532552428	1.47338335642899	1.70310286857703	4.76554908864117	8.90579354581339	4.56053560930545	0	0.75	23	0	3	3	0	3	0	0	0	3	0	3	2	2	0	2	3	4.55186	87.936	5.08249449044745
CHEMBL3401052	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@](C)(CC#N)[C@H]1CC#N	11.733010053769	-0.044221426996724	11.733010053769	0.043149211073318	0.76238874396516	308.425	284.233	308.188863388	120	0	0.177837558238522	-0.289978232422546	0.289978232422546	0.177837558238522	1.26086956521739	2.04347826086957	2.73913043478261	16.1372820400971	9.46895631278831	2.53545298248409	-2.56597455299787	2.61198011878375	-2.49376589218505	6.00754304562952	-0.110617420919022	1.96635897319168	662.109608517708	16.6649259390002	14.0094177837208	14.0094177837208	10.9426541070407	8.62590037265873	8.62590037265873	7.99332014305939	7.99332014305939	6.8688619811626	6.8688619811626	5.48810448323161	5.48810448323161	-1.87	147140.620576929	16.0042667480877	5.64336047083413	2.43480358886755	138.22313313939	0	0	5.78324494636494	0	0	0	4.79453718407182	0	10.523783109477	0	25.4965990362844	61.0040353132528	18.2566337152488	12.1384426255845	4.79453718407182	5.78324494636494	10.523783109477	0	28.5836990772777	52.3724041369373	0	23.8011648505709	0	12.1384426255845	0	0	0	0	5.78324494636494	4.79453718407182	51.2459248123392	52.3724041369373	23.8011648505709	0	0	0	64.65	0	15.3183202935488	0	22.5311319313199	24.6774553381748	25.683286491704	5.57310453006927	6.07602010683388	6.07602010683388	32.0619371317997	0	0	0	11.733010053769	18.5799950762304	1.18192927479634	1.35060286857703	4.73354716750234	10.798535420341	4.45571347211724	0	0.65	23	0	3	3	0	3	0	0	0	3	0	3	2	2	0	2	3	4.32786	87.842	4.14966014541652
CHEMBL3218625	C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1Cc1nnnn1C2	6.10135846391663	0.31923154200736	6.10135846391663	0.31923154200736	0.646189771018123	400.526	372.302	400.226311516	154	0	0.15109371245579	-0.488906455552744	0.488906455552744	0.15109371245579	1.13333333333333	2.03333333333333	2.93333333333333	16.4769939873305	9.52782788193733	2.50560091785721	-2.53113671494731	2.56940800901116	-2.48518627581198	5.40533811335268	-0.002940126641283	1.23332716209528	1062.02040132009	20.131181265251	17.4977031018554	17.4977031018554	14.6944212298698	11.2414868757933	11.2414868757933	9.70000143327557	9.70000143327557	7.98404682162163	7.98404682162163	6.40881416888433	6.40881416888433	-2.69	17939717.7328938	18.1087919950273	6.93162618008048	2.94144810007386	177.004385228967	4.73686295380005	12.3563937977968	5.82440449799993	0	0	0	0	4.68180293514519	0	5.09868180830104	43.3219396104603	88.1018539029089	6.42082162292601	6.54475640591258	4.73686295380005	0	0	20.207254934756	17.2508025617196	58.0973897309076	0	71.0456955207838	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	20.207254934756	25.9932816162775	17.2508025617196	54.618867087721	48.5309365476929	0	0	0	52.83	0	0	0	0	23.8576845262325	36.8782220292098	30.389367852172	5.563451491697	10.7481700036068	64.9137586785327	4.73686295380005	8.14694558864025	0	0	12.4577225824257	4.58133668348372	4.14745224151573	17.2177887281764	5.96491293733995	4.06717457175163	0	0.48	30	0	5	2	1	3	2	1	3	5	0	5	3	1	0	1	6	4.5707	114.12	4.18409034911323
CHEMBL4524219	C[C@]12CC[C@H](NC(=O)CBr)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.2545240073379	-0.650726077665787	12.2545240073379	0.088619648979255	0.457353280739938	494.47	458.182	493.182770732	172	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.16129032258065	1.96774193548387	2.67741935483871	79.9187299637018	9.42805687846983	2.67221552248222	-2.63502391342735	2.69419868628074	-2.62391604771204	9.09156931873917	-0.204522039304172	1.37131873735985	813.343704632941	22.0182970901287	18.7921991480905	20.3781956872053	14.7093107628856	12.1601550062583	13.2816239140047	11.4641452465621	12.0248797004353	10.4707466508578	10.9800327599923	8.80711405921063	8.96898415315442	-0.88	12866716.0870276	21.9391432486404	7.5788547799655	3.17594417208467	193.427335944558	15.1601789526471	6.60688196451292	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	29.7774182973306	92.4471137904457	17.5328514053786	10.9311404580451	19.4324647167844	27.8064289152527	0	5.31678860400633	34.5016051234391	83.277760645847	11.9369716115743	11.6491246369032	0	0	5.31678860400633	0	0	15.9299438979493	40.5628756638501	14.3259373219437	34.5016051234391	71.6348690057153	11.6491246369032	0	0	0	75.63	5.60105081098369	14.6956017629844	0	28.6243720022583	35.7325305792065	63.3604991364034	0	6.07602010683388	0	35.0942069013369	4.73686295380005	5.22840090346645	3.26570405059782	23.5896254419847	15.8267086563994	0.531931571145275	1.62855004665163	0.291036916587599	11.1403268027973	5.16438227703652	0	0.84	31	2	5	4	1	5	0	0	0	4	2	6	3	4	0	4	5	4.1231	121.4435	5.76955107862173
CHEMBL4475235	C[C@]12CC[C@H](NC(=O)CCl)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.245071846844	-0.66197492982373	12.245071846844	0.030740950192705	0.504628303377546	450.019	413.731	449.233286312	172	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.16129032258065	1.96774193548387	2.67741935483871	35.4956640666028	9.42805624168791	2.67222068743968	-2.63501549774807	2.69418991683841	-2.62392839261519	6.26778741743981	-0.20452355977016	1.37131873735985	813.343704632941	22.0182970901287	18.7921991480905	19.548128094109	14.7093107628856	12.1601550062583	12.6946774900831	11.4641452465621	11.7314064884745	10.4707466508578	10.713486216932	8.80711405921063	8.88426573419167	-1.07	12866716.0870276	21.7588463210564	7.47947486414117	3.12561318871234	189.863054565798	15.1601789526471	12.4868854094833	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	11.6009398902325	13.8474743993812	92.4471137904457	17.5328514053786	5.60105081098369	19.4324647167844	23.4774249075359	0	5.31678860400633	34.5016051234391	83.277760645847	12.4868854094833	11.6491246369032	0	0	5.31678860400633	0	0	11.6009398902325	41.112789461759	14.3259373219437	34.5016051234391	71.6348690057153	11.6491246369032	0	0	0	75.63	5.60105081098369	14.6956017629844	0	40.5462162763766	24.3606001029971	63.3604991364034	0	6.07602010683388	0	19.1642630033876	16.3378028440326	5.22308406318867	5.70365468626337	23.4998462705122	15.3611683234906	0.483018752937949	1.43649294699845	0.236592472143154	10.9504451207009	5.13347514154249	0	0.84	31	2	5	4	1	5	0	0	0	4	2	6	3	4	0	4	5	3.967	118.3695	5.71669877129645
CHEMBL4578523	C[C@]12CC[C@H](NC(=O)CN3CCC(c4ccccc4)CC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	13.1410636947426	-0.666600055815607	13.1410636947426	0.182619933607779	0.447383696123894	574.806	524.406	574.37705808	228	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	0.976190476190476	1.76190476190476	2.5	16.5364088379388	9.42804859412365	2.67277080987462	-2.63509591247031	2.69473327450412	-2.62463624351832	5.85022127484263	-0.204547353019361	0.948200603169536	1224.01223128995	29.1143089283765	25.6539770104652	25.6539770104652	20.1932753482795	16.8574323804418	16.8574323804418	15.2916197941355	15.2916197941355	13.5751451885541	13.5751451885541	11.166886890639	11.166886890639	-2.18	4839430207.5005	28.5826274105818	10.7648449397884	4.66660220712179	251.195595633637	15.1601789526471	6.60688196451292	0	5.90717972935151	0	5.96930528795185	9.6944469149223	4.79453718407182	0	0	44.1793097416893	129.859627385981	17.5328514053786	12.1458072168963	19.4324647167844	11.8764850173034	0	10.2166983348568	34.5016051234391	102.03730993786	26.2411511822506	47.5444114709082	0	0	5.31678860400633	0	0	0	59.7669649653768	14.3259373219437	34.5016051234391	95.9578697894258	41.9809599792112	0	0	0	78.87	5.60105081098369	14.6956017629844	0	34.6662128314063	36.8232625550711	89.2916551940806	5.563451491697	6.07602010683388	0	54.3960080765461	4.73686295380005	5.28393888743226	0	27.3257916853422	15.9069310655031	1.91424612475706	2.29388442841684	11.0827475207883	13.3953641681639	7.71376278626293	0	0.722222222222222	42	2	6	4	2	6	1	0	1	5	2	6	5	4	1	5	7	5.60780000000001	162.5065	6.15490195998574
CHEMBL4580052	C[C@]12CC[C@H](NC(=O)CNCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.3058465210574	-0.676110056892798	12.3058465210574	0.013110389719995	0.347626647807097	474.642	432.306	474.309372444	190	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.11764705882353	1.94117647058824	2.67647058823529	16.5364135030519	9.4280500829182	2.67232131955994	-2.63504751386355	2.69422497185304	-2.62447085107867	5.85012157906607	-0.204534212098893	1.28067169212726	859.958508605049	24.1396174336883	20.7756618329544	20.7756618329544	16.2093107628856	13.4162283115492	13.4162283115492	12.2308981186525	12.2308981186525	10.9235140932893	10.9235140932893	9.1005455834886	9.1005455834886	-1.44	54445331.8739108	24.2630845251833	8.89615054852875	3.73449825419401	202.633768503513	25.5834949514941	6.60688196451292	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	13.8474743993812	92.4471137904457	24.0776078112912	18.7526891814092	24.5389921116251	11.8764850173034	0	10.6335772080127	34.5016051234391	83.277760645847	26.303276740851	11.6491246369032	0	0	10.6335772080127	0	0	0	60.0357081879674	14.3259373219437	34.5016051234391	71.6348690057153	11.6491246369032	0	0	0	107.89	5.60105081098369	14.6956017629844	0	47.8178512018318	30.9053565089097	63.3604991364034	0	6.07602010683388	0	24.4810516073939	9.84339034864076	5.2355455129413	0	24.0340122006366	27.3696172614942	0.431154483297336	1.41852410282696	0.220089259747084	10.8548248585509	5.85289898717233	0	0.851851851851852	34	4	7	4	1	5	0	0	0	6	4	7	6	4	0	4	5	2.3101	127.605	6.74472749489669
CHEMBL4556853	C[C@]12CC[C@H](NC(=O)CNc3ccc(C#N)cc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.7445810758303	-0.691252931862308	12.7445810758303	0.004693465851682	0.474657148289464	531.697000000001	490.369	531.309706792	208	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.07692307692308	1.87179487179487	2.58974358974359	16.536402036749	9.42804999243954	2.67247267963494	-2.63504181859339	2.69445591817994	-2.62425235289314	5.85054505786106	-0.204528792809034	1.0874794127378	1220.76333611214	27.4156383156272	23.1708493473398	23.1708493473398	18.6588005056688	14.791421157735	14.791421157735	13.3732216842638	13.3732216842638	11.8164461163313	11.8164461163313	9.66452449324796	9.66452449324796	-2.85	811301191.049103	26.3766284183905	9.65779327945605	4.26653005777585	230.924266524454	20.4769675566534	6.60688196451292	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	5.26189155473849	0	13.8474743993812	116.712582064292	23.2202376800622	23.7784800213855	19.4324647167844	17.5638712919869	5.26189155473849	5.31678860400633	34.5016051234391	83.277760645847	18.4684269744318	41.4780444024466	0	6.06922131279227	10.6335772080127	5.68738627468356	0	0	41.7775424227012	14.3259373219437	45.8327179909699	77.1983204974124	35.9145929107496	0	0	0	111.45	5.60105081098369	14.6956017629844	0	41.2109692373188	29.9240515946941	69.0478854110869	0	18.2087542437571	12.1327341369232	30.5502729201862	9.99875450853854	5.25497630626264	0	24.5426404691244	27.7786918199956	1.80928223153485	1.34173610858922	9.435205535288	10.7454144837303	5.34205304547487	0	0.65625	39	3	7	4	1	5	1	0	1	6	3	7	5	4	0	4	6	4.71198000000001	147.2962	6.04095860767891
CHEMBL4588211	C[C@]12CC[C@H](NC(=O)CNc3ccc(Cl)cc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.7146908151993	-0.681110348480916	12.7146908151993	0.033017797127403	0.42956560314896	541.132000000001	499.804	540.275485472	206	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.05263157894737	1.84210526315789	2.57894736842105	35.4956923094702	9.42805000927072	2.67245103675689	-2.63504182214419	2.69446625133166	-2.62425225527451	6.30165704099561	-0.204528757983707	1.0993857885957	1137.19358229303	26.7085315344407	22.601600224849	23.3575291708675	18.120795703208	14.5067965964896	14.8847610694989	13.19096104103	13.627396821502	11.6466681624608	11.8986444778003	9.56964963949951	9.69563779716925	-2.05	470578723.16323	26.1869815776409	9.54923159936494	4.17596689949502	230.47001095547	20.4769675566534	6.60688196451292	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	25.4484142896138	116.712582064292	28.2428709938035	12.1458072168963	19.4324647167844	29.1648111822194	0	5.31678860400633	34.5016051234391	83.277760645847	18.4684269744318	40.9372262244909	0	0	10.6335772080127	5.68738627468356	0	11.6009398902325	41.7775424227012	14.3259373219437	34.5016051234391	71.6348690057153	35.9145929107496	5.02263331374133	0	0	87.66	5.60105081098369	14.6956017629844	0	41.2109692373188	29.3832334167384	69.0478854110869	0	6.07602010683388	24.2654682738464	24.4810516073939	16.3378028440326	5.25648828234172	5.95290046696496	24.5075311073601	19.5419267071784	1.30390408186708	1.42332938360803	7.61122933973109	10.8624741209426	5.40132762111711	0	0.67741935483871	38	3	6	4	1	5	1	0	1	5	3	7	5	4	0	4	6	5.49370000000001	147.5912	5.92811799269388
CHEMBL4450350	C[C@]12CC[C@H](NC(=O)CO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.2319545628934	-0.677585581798019	12.2319545628934	0.161036916587598	0.597380223957218	431.573	394.277	431.267173284	172	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.12903225806452	1.93548387096774	2.64516129032258	16.536410743022	9.42805304531095	2.67222226756211	-2.63500435787659	2.69415910465607	-2.62405611101608	5.85005305543252	-0.204558044811287	1.37131873735985	809.734064158504	22.0182970901287	18.8614482705813	18.8614482705813	14.7093107628856	12.2091215303627	12.2091215303627	11.4886285086143	11.4886285086143	10.4929835317617	10.4929835317617	8.81418176817887	8.81418176817887	-1.4	12866716.0870276	21.4459467120181	7.30800627943485	3.03912797962322	184.354022091112	20.2667063474878	13.2137639290258	0	5.90717972935151	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	13.8474743993812	92.4471137904457	17.5328514053786	5.60105081098369	24.5389921116251	11.8764850173034	0	5.31678860400633	34.5016051234391	83.277760645847	13.2137639290258	11.6491246369032	0	0	5.31678860400633	0	0	0	46.9461953761422	14.3259373219437	34.5016051234391	71.6348690057153	11.6491246369032	0	0	0	95.86	12.2079327754966	14.6956017629844	0	34.6662128314063	24.3606001029971	63.3604991364034	0	6.07602010683388	0	19.1642630033876	9.84339034864076	5.21570559096645	0	23.3752547672442	24.3169286034164	0.415139739915537	1.09656286640738	0.161036916587598	10.6869358475875	4.64910233454166	0	0.84	31	3	6	4	1	5	0	0	0	5	3	6	3	4	0	4	5	2.7205	114.7353	6.3767507096021
CHEMBL109863	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.1164857331822	-0.627872850529101	12.1164857331822	0.125676046375365	0.688336987401361	374.521	340.249	374.245709568	150	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.03703703703704	1.85185185185185	2.59259259259259	16.5363869927484	9.42922266741112	2.67157949949221	-2.63291485553163	2.69390882853701	-2.61918355400201	5.84982813481744	-0.207745389973103	1.4673853730068	685.8658330039	19.026733258566	16.7460931989309	16.7460931989309	12.7774591103075	11.054739983673	11.054739983673	10.7199008043047	10.7199008043047	9.95658508759128	9.95658508759128	8.38713523961713	8.38713523961713	-0.87	1935242.11395571	18.1771639159835	5.82252984331303	2.3197014531391	161.912753578667	14.9499177434815	6.60688196451292	0	0	0	5.96930528795185	0	4.79453718407182	0	0	13.8474743993812	92.4471137904457	11.4910105762307	11.705017198732	19.7444549275533	5.96930528795185	0	0	34.5016051234391	83.3398862044473	6.60688196451292	11.6491246369032	0	0	0	0	0	0	34.4942592408782	9.53140013787187	34.5016051234391	71.6348690057153	11.6491246369032	0	0	0	66.76	5.60105081098369	15.0075919737532	0	28.8211586606551	24.3606001029971	56.9396775134774	6.42082162292601	6.07602010683388	0	13.8474743993812	4.73686295380005	5.20207408196492	0	11.6269998948937	22.2994524189061	0.600379168757596	1.5867726640977	0	10.7861622117253	5.14815955965465	0	0.869565217391304	27	2	4	4	1	5	0	0	0	4	2	4	1	4	0	4	5	3.6043	101.7256	6.52287874528034
CHEMBL449767	C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	12.372300693496	-1.4375881076119	12.372300693496	0.082347844230285	0.26599967975389	536.662000000001	492.31	536.298532988	214	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	0.973684210526316	1.76315789473684	2.47368421052632	16.7088398152216	9.42906100851626	2.67422051438236	-2.63515953339089	2.69588306470767	-2.62550047781655	5.849878364648	-0.316630250020182	1.15487658791874	967.6954536826	27.0348049480737	22.4980886934931	22.4980886934931	18.0138412155259	14.5717561945634	14.5717561945634	13.5214452013594	13.5214452013594	12.1111751300744	12.1111751300744	9.86351247367465	9.86351247367465	-1.07	417269763.931202	27.1171483647152	9.50016524206201	3.87045708563467	223.706366827119	39.7432258356037	31.0227475155061	6.29002672933521	0	0	5.96930528795185	0	4.79453718407182	0	0	13.8474743993812	92.4471137904457	11.4910105762307	18.3118991632449	44.5377630196755	5.96930528795185	0	0	34.5016051234391	114.045778484776	13.2137639290258	11.6491246369032	0	0	0	0	0	0	87.1266156702416	19.005126045472	34.5016051234391	71.6348690057153	11.6491246369032	0	0	0	145.91	42.913825055825	30.3271741582753	0	34.7390647068165	18.4426940568357	63.3604991364034	0	6.07602010683388	0	13.8474743993812	14.2105888614001	17.0069850362376	0	11.7865149742075	52.5514421001995	0.140974857002111	0.993895896314303	0	3.41439930234928	4.52245450035627	0	0.896551724137931	38	5	9	4	2	6	0	0	0	9	5	9	4	4	1	5	6	1.4285	134.359	6.52287874528034
CHEMBL2041092	C[C@]12CC[C@H]3[C@@H](C=CC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	12.0628178811305	-0.729642017300747	12.0628178811305	0.0140146974732	0.773336288177191	393.527	362.279	393.230393852	154	0	0.196946049660716	-0.504156170772484	0.504156170772484	0.196946049660716	1.13793103448276	1.93103448275862	2.68965517241379	16.2873756336327	9.47560600786122	2.63072362875068	-2.56927130013597	2.66323941153405	-2.54417868520814	5.95229980675356	-0.123230846027442	1.49626822523111	905.903366256528	20.440946820939	17.3957889679762	17.3957889679762	13.784259161581	11.058994224429	11.058994224429	10.2766317863426	10.2766317863426	9.16342545908047	9.16342545908047	7.319935504397	7.319935504397	-1.94	4814833.22539045	19.0490671276208	6.27732947375414	2.5404324295487	172.297352314326	10.2130547896814	0	11.5424098180211	0	0	0	9.77851570501903	0	0	0	32.0658816815106	61.9905603900375	41.1355002811764	5.60105081098369	15.0075919737532	5.78324494636494	0	4.98397852094721	28.5836990772777	64.394276570847	0	53.5741823872396	0	0	0	0	0	0	26.5813290679772	11.2153588069978	28.5836990772777	58.0663321317858	47.8802543923911	0	0	0	70.42	5.60105081098369	15.0075919737532	0	22.3723907568147	30.5953613843362	43.3711406395478	0	6.19684357161308	24.2751213122187	24.9074730271623	0	0	0	16.5410722432183	22.2503278349366	0.804651590459671	1.1021597738083	5.92497653095718	11.7685954313399	4.52488326194675	0	0.6	29	2	4	4	0	4	0	1	1	4	2	4	2	2	0	2	5	4.5488	111.0786	4.67019547783593
CHEMBL3403916	C[C@]12CC[C@H]3[C@@H](CC=C(C#N)[C@]3(C)CC#N)[C@@H]1CC[C@@]2(O)Cc1ccccn1	11.7609409643487	-0.734285793020912	11.7609409643487	0.141639030612245	0.838827968982377	375.516	346.284	375.231062548	146	0	0.094956489740349	-0.388905029631622	0.388905029631622	0.094956489740349	1.17857142857143	1.96428571428571	2.64285714285714	16.2868265296249	9.47966376996786	2.62918843717844	-2.56225735824401	2.65923181531996	-2.54231154614481	5.34502697204277	-0.119707626055789	1.66011506446673	866.076722034386	19.9933530637463	16.8574040038227	16.8574040038227	13.3771055189082	10.4783067912081	10.4783067912081	9.61875662112484	9.61875662112484	8.55296806633909	8.55296806633909	6.86092928657702	6.86092928657702	-2.17	2458428.69198557	19.1596936398847	6.71313050026116	2.62168389508805	167.45724789634	5.10652739484071	0	0	0	0	0	4.98397852094721	0	10.523783109477	0	25.9898615746767	67.4055508594342	35.7205098117796	17.7394934365682	5.10652739484071	0	10.523783109477	4.98397852094721	28.5836990772777	64.394276570847	0	41.7389974087495	0	12.1384426255845	0	0	0	0	15.6915567267716	6.42082162292601	51.2459248123392	58.0663321317858	36.0450694139011	0	0	0	80.7	5.60105081098369	15.6303105043177	0	10.8299809387936	30.5953613843362	43.3711406395478	0	6.19684357161308	18.1991012053848	37.0459156527469	0	0	0	4.46449139339697	30.8542017650151	0.521652468086	1.21157942806752	10.6313454362684	9.51635113405052	4.38371170844881	0	0.625	28	1	4	3	0	3	0	1	1	4	1	4	3	2	0	2	4	4.57136	106.5858	4.5016894462104
CHEMBL3403915	C[C@]12CC[C@H]3[C@@H](CC=C4/C(=N/O)C(=O)/C(=N\O)C[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	12.5756882515009	-0.791814085201982	12.5756882515009	0.010568635860133	0.481183542715196	437.54	406.292	437.231456472	170	0	0.232087369194884	-0.410528886849497	0.410528886849497	0.232087369194884	1.125	1.90625	2.59375	16.4387329978137	9.46211924106734	2.64128587914144	-2.57884292516073	2.66594047375948	-2.56735823313412	6.70484468647143	-0.120447573125701	1.49660888169694	1034.88243293181	22.7254038713152	18.6600794852865	18.6600794852865	15.2709523690256	11.58243093644	11.58243093644	10.6732642594034	10.6732642594034	9.47391453515228	9.47391453515228	7.75766488035048	7.75766488035048	-2.54	20140972.1843835	21.3132981722652	7.23570225425636	2.76009132344573	187.479911069382	15.5210334443953	5.7116850027707	5.7116850027707	5.78324494636494	0	0	9.77851570501903	0	0	0	36.3012870281778	72.9786553895035	30.1474052817103	5.60105081098369	20.3155706284671	17.2066149519063	0	4.98397852094721	38.8951245307788	64.394276570847	0	41.7389974087495	0	0	0	0	0	0	43.3126777282325	11.2153588069978	28.5836990772777	58.0663321317858	46.3564948674021	0	0	0	115.37	16.7992862267454	20.3155706284671	0	22.7562665210996	24.6774553381748	43.3711406395478	0	6.19684357161308	18.1991012053848	35.2188984806634	0	0	0	17.0457080778738	37.4545891608712	0.349797400914532	0.474436942936828	5.85265898914924	9.05181119717178	4.35433156441589	0	0.6	32	3	7	4	0	4	0	1	1	7	3	7	2	3	0	3	5	3.7673	118.8098	5.06048074738138
CHEMBL2041089	C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1	4.56390197650073	0.39374751984127	4.56390197650073	0.39374751984127	0.558962727995934	345.53	314.282	345.245649992	136	0	0.062888008481834	-0.256901118699214	0.256901118699214	0.062888008481834	1.07692307692308	1.96153846153846	2.80769230769231	14.6609804277736	9.48387676187122	2.55801566706383	-2.55780359079153	2.65236958496673	-2.47511955530548	5.52134457919482	-0.005453509623761	1.48402876494758	785.631182382492	17.7778101141225	16.2478140248917	16.2478140248917	12.6109568908711	10.60443325376	10.60443325376	9.54951617991	9.54951617991	8.51036244199429	8.51036244199429	7.02400334088395	7.02400334088395	-1.63	1662677.35602791	16.5369069371214	5.94034711640985	2.31916363806584	157.857759677706	0	0	0	0	0	0	4.98397852094721	0	0	0	43.7150063184138	97.3113092115862	6.19684357161308	5.69392799484846	0	6.07602010683388	0	4.98397852094721	28.5836990772777	58.7932257598633	0	59.4641421524865	0	0	0	0	0	0	4.98397852094721	0	28.5836990772777	64.4871537547118	53.7702141576381	0	6.07602010683388	0	12.89	0	0	0	0	10.8299809387936	23.4476461333326	44.9457513604821	11.1462090601385	12.2632106400747	55.2682674845872	0	0	0	4.56390197650073	0	5.28966004061175	2.62509369488536	6.27176057287557	21.1112812722359	5.13830244289074	0	0.56	26	0	1	4	0	4	0	1	1	1	0	1	1	2	0	2	5	6.59390000000001	108.44	4.6857113390525
CHEMBL2041088	C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	11.8194594828672	-0.602823601662887	11.8194594828672	0.025691964285714	0.754108450383019	363.545	330.281	363.256214676	144	0	0.075864191923947	-0.38890502963176	0.38890502963176	0.075864191923947	1.11111111111111	1.96296296296296	2.77777777777778	16.2868248501702	9.47214695087369	2.62708765939128	-2.57718420137015	2.66567329907666	-2.54375034110199	5.34044088039089	-0.120909855314168	1.46056830561989	782.773424046077	18.7004598449329	16.8247841323886	16.8247841323886	12.9628919565351	10.9577965635069	10.9577965635069	10.1547733722685	10.1547733722685	9.17394879658866	9.17394879658866	7.50210746596159	7.50210746596159	-1.41	2213554.05629774	17.6724765086805	6.0420317195969	2.44842195827261	163.341596462086	5.10652739484071	0	0	0	0	0	4.98397852094721	0	0	0	38.1419017883445	91.2352891047523	18.3115931893875	5.60105081098369	5.10652739484071	0	0	4.98397852094721	28.5836990772777	70.815098193773	0	53.8910376224173	0	0	0	0	0	0	15.6915567267716	6.42082162292601	28.5836990772777	64.4871537547118	48.1971096275688	0	0	0	33.12	5.60105081098369	5.10652739484071	0	5.41499046939678	17.7537181384842	30.3713833330233	32.1041081146301	5.57310453006927	18.3295777085363	43.1258803092917	0	0	0	4.52549919872295	11.8194594828672	2.42313562220241	2.17127425044092	6.0801047716662	18.1441953668861	4.91966464054758	0	0.64	27	1	2	4	0	4	0	1	1	2	1	2	2	2	0	2	5	5.48410000000001	109.1168	4.71287037928089
CHEMBL2414395	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=C\c1ccc(Cl)c(Cl)c1)/C2=C(\C#N)C(N)=O	12.4262773659185	-0.661487803324999	12.4262773659185	0.08222357575908	0.265946418194791	511.493	479.237	510.184083624	184	0	0.259168410785603	-0.392796684847134	0.392796684847134	0.259168410785603	1.14285714285714	1.88571428571429	2.57142857142857	35.4982631630741	9.47456848085566	2.58607032264299	-2.56849568287475	2.67271409997098	-2.49272571365899	6.4158987373203	-0.113899438460562	1.61542566479788	1225.52610631089	25.1205913857006	20.2818545876843	21.7937124797212	16.5793898036584	12.5643489568427	13.3202779028612	11.3854378065847	12.199838060066	9.6923178504616	10.4313471291996	7.96930567294992	8.27583646084841	-2.06	68248477.4466188	24.6263266761622	8.80147110431559	3.87657155852168	217.027696724434	10.8401948720029	11.6423258428615	0	0	5.90717972935151	0	4.79453718407182	0	5.26189155473849	0	60.8408659920449	102.371845126519	0	16.149233015231	9.90106457891253	35.1850796166504	5.26189155473849	0	34.3173665544399	64.8971921476116	0	62.1762575516754	0	6.06922131279227	5.73366747716219	0	0	23.201879780465	17.1176735119405	4.79453718407182	39.9148119448085	64.3566772515603	46.5675394324958	10.0452666274827	6.07602010683388	0	87.11	5.90717972935151	15.162956133651	0	22.5070518566111	27.7989847659668	61.6554119123176	5.57310453006927	6.06636706846161	12.1327341369232	32.0687359258413	28.9355472576272	0	12.4119460827086	12.4262773659185	21.2246168284341	9.79629979042744	0.650993928084701	7.64366446010031	10.6122252657012	4.62286516751397	0	0.517241379310345	35	3	4	4	0	4	1	0	1	3	2	6	2	3	0	3	5	6.61588000000001	139.3652	5.05354773498693
CHEMBL2414396	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=C\c1ccc(F)cc1)/C2=C(\C#N)C(N)=O	13.4944022052228	-0.675406699072599	13.4944022052228	0.065604325178189	0.349557893133646	460.593	427.329	460.252606516	178	0	0.259168410785555	-0.392796684847134	0.392796684847134	0.259168410785555	1.14705882352941	1.85294117647059	2.52941176470588	19.1421462846141	9.47456847155978	2.58594842603941	-2.5684956920444	2.67234987617558	-2.4927257220296	5.9814058994684	-0.113899846322835	1.6066400771703	1157.56583698579	24.2503478976975	19.9812403838647	19.9812403838647	16.1687062011355	12.4587000536714	12.4587000536714	11.2634428681879	11.2634428681879	9.61866562171624	9.61866562171624	7.92614970291074	7.92614970291074	-2.71	46827112.2945145	23.05158504031	8.20116442933883	3.4617136610886	200.586699673597	10.8401948720029	17.4595466839074	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	5.26189155473849	0	43.7053532800415	102.371845126519	0	6.1039663877483	14.2914796265873	11.9831998361854	5.26189155473849	0	34.3173665544399	64.8971921476116	0	64.0145788337003	0	6.06922131279227	5.73366747716219	4.39041504767482	0	0	17.1176735119405	4.79453718407182	45.7320327858544	64.3566772515603	52.6339065009574	0	6.07602010683388	0	87.11	5.90717972935151	19.5533711813258	0	28.324272697657	17.7537181384842	61.6554119123176	17.7058386669925	12.1327341369232	6.07602010683388	25.9927158190074	5.73366747716219	13.4944022052228	0	12.3611336730981	20.1803258639686	9.63419484438157	0.31414410874822	8.44216694853282	10.4799068145858	4.59372554146211	0	0.517241379310345	34	3	4	4	0	4	1	0	1	3	2	5	2	3	0	3	5	5.44818000000001	129.3032	4.83445892327763
CHEMBL2414392	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=C\c1ccccc1Cl)/C2=C(\C#N)C(N)=O	12.4069384308325	-0.647580315432723	12.4069384308325	0.097957930200445	0.313213666243952	477.048	443.784	476.223055976	178	0	0.259168410812165	-0.392796684847134	0.392796684847134	0.259168410812165	1.17647058823529	1.91176470588235	2.61764705882353	35.4956923101209	9.47456845003507	2.58615458195228	-2.56849577400694	2.67284994672223	-2.4927258029508	6.31637317371737	-0.113899328690164	1.62576822125221	1174.81583698579	24.2503478976975	19.9812403838647	20.7371693298832	16.1855429535411	12.4646831178151	12.8426475908244	11.2334045893409	11.6406047160815	9.6427185814977	9.98692462940343	7.94581992186954	8.13610777000874	-2.35	47739924.552246	23.3945989035523	8.39614723659703	3.47809996252138	206.724430497552	10.8401948720029	11.6423258428615	0	0	5.90717972935151	0	4.79453718407182	0	5.26189155473849	0	55.2966401319018	102.381498164891	5.02263331374133	6.1039663877483	9.90106457891253	23.5841397264179	5.26189155473849	0	34.3173665544399	64.8971921476116	0	63.2199913063957	0	6.06922131279227	5.73366747716219	0	0	11.6009398902325	17.1176735119405	4.79453718407182	39.9148119448085	64.3566772515603	52.6339065009574	5.02263331374133	6.07602010683388	0	87.11	5.90717972935151	15.162956133651	0	22.5070518566111	22.7763514522255	61.6554119123176	5.57310453006927	0	24.2654682738464	32.0687359258413	17.3346073673947	0	6.48557219252219	12.4069384308325	20.8958697511112	9.89188403593701	0.713505162997331	9.84209056158309	10.7327497731927	4.64250120293501	0	0.517241379310345	34	3	4	4	0	4	1	0	1	3	2	5	2	3	0	3	5	5.96248000000001	134.3552	4.77108659400531
CHEMBL2414393	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=C\c1ccccc1F)/C2=C(\C#N)C(N)=O	14.5682498240902	-0.708344204321612	14.5682498240902	0.018592850835366	0.349557893133646	460.593	427.329	460.252606516	178	0	0.25916841083866	-0.392796684847134	0.392796684847134	0.25916841083866	1.17647058823529	1.91176470588235	2.61764705882353	19.1421927847186	9.47456838134407	2.58623022090131	-2.56849565988931	2.67254299846617	-2.49272589694835	5.98146486104532	-0.113899762667383	1.62576822125221	1174.81583698579	24.2503478976975	19.9812403838647	19.9812403838647	16.1855429535411	12.4646831178151	12.4646831178151	11.2334045893409	11.2334045893409	9.6427185814977	9.6427185814977	7.94581992186954	7.94581992186954	-2.71	47739924.552246	23.05158504031	8.20116442933883	3.37908831415724	200.586699673597	10.8401948720029	17.4595466839074	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	5.26189155473849	0	43.6957002416692	96.8180466731939	5.563451491697	6.1039663877483	14.2914796265873	11.9831998361854	5.26189155473849	0	34.3173665544399	64.8971921476116	0	64.0145788337003	0	6.06922131279227	5.73366747716219	4.39041504767482	0	0	17.1176735119405	4.79453718407182	45.7320327858544	64.3566772515603	52.6339065009574	0	6.07602010683388	0	87.11	5.90717972935151	19.5533711813258	0	34.2421787438184	23.8200852069458	49.6711387976946	11.6394715985309	18.1991012053848	6.07602010683388	25.9927158190074	5.73366747716219	14.5682498240902	0	12.3589274568956	20.1721377550374	8.91843542444126	0.14825886199105	8.70756124059543	10.0768317004971	4.54959773645199	0	0.517241379310345	34	3	4	4	0	4	1	0	1	3	2	5	2	3	0	3	5	5.44818000000001	129.3032	4.87647501905727
CHEMBL254328	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	10.1555221108773	-0.106424188042449	10.1555221108773	0.106424188042449	0.688781387100383	349.518	318.27	349.240564612	138	0	0.057740057465481	-0.392796684847134	0.392796684847134	0.057740057465481	1.03846153846154	1.88461538461538	2.69230769230769	16.2659432221661	9.4701293892712	2.56210468454916	-2.57367800715946	2.65704269916124	-2.49356201239386	5.72000354616684	-0.023770385984357	1.47684925641844	765.675139098041	17.940946820939	16.117677351202	16.117677351202	12.5216404933941	10.5083790151706	10.5083790151706	9.70733929503099	9.70733929503099	8.63124548044293	8.63124548044293	7.17869598959612	7.17869598959612	-1.41	1508082.58930848	16.7411813054288	5.79190217884199	2.23820524882933	156.97665434769	5.10652739484071	0	0	0	0	0	4.98397852094721	0	0	0	37.6389862115799	90.7323735279877	12.3936871432262	6.1039663877483	5.10652739484071	5.57310453006927	0	4.98397852094721	28.5836990772777	64.8971921476116	0	47.8150175155834	0	0	0	0	0	0	16.1944723035362	0	28.5836990772777	64.3566772515603	42.2515660238864	0	5.57310453006927	0	33.12	0	5.10652739484071	0	6.1039663877483	10.8299809387936	30.5953613843362	37.667559606327	11.1462090601385	12.3936871432262	43.1162272709194	0	0	0	4.37750495083797	10.1555221108773	5.08633286749426	2.35723959645586	4.30927994020372	17.0191638909798	5.02828997648442	0	0.625	26	1	2	4	0	4	0	1	1	2	1	2	1	2	0	2	5	5.3986	105.3068	5.22621355501881
CHEMBL2041083	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	11.8322989890401	-0.63428064898799	11.8322989890401	0.012329262723608	0.731556195415239	381.56	346.28	381.26677936	152	0	0.075864191905878	-0.392796684847134	0.392796684847134	0.075864191905878	1.07142857142857	1.89285714285714	2.67857142857143	16.28706759612	9.46509106236652	2.63036588897427	-2.58650863001841	2.67004795309122	-2.54926778843053	5.26440763697979	-0.124015688237294	1.43971386545156	776.012339516926	19.570703332936	17.4017542398854	17.4017542398854	13.3567388066525	11.355788666383	11.355788666383	10.6802487032676	10.6802487032676	9.59922630642567	9.59922630642567	7.84464274012449	7.84464274012449	-1.19	3160506.09964147	18.8143589922677	6.40336782725572	2.58175569939486	168.825433246466	10.2130547896814	0	0	0	0	0	4.98397852094721	0	0	0	31.562966104746	92.0830061976091	18.3115931893875	11.705017198732	10.2130547896814	0	0	4.98397852094721	28.5836990772777	83.3398862044473	0	41.7389974087495	0	0	0	0	0	0	26.9020505093606	6.42082162292601	28.5836990772777	70.9079753776378	36.0450694139011	0	0	0	53.35	5.60105081098369	10.2130547896814	0	16.9339473265419	18.2566337152488	56.5575854014919	11.9939261529953	0	18.3295777085363	30.9738400956239	0	0	0	4.5165095804676	22.0110881551324	2.16953736011163	1.99741937515747	6.04078898842809	13.3388100585914	4.84251314877803	0	0.72	28	2	3	4	0	4	0	1	1	3	2	3	2	3	0	3	5	4.6789	110.6006	5.20065945054642
CHEMBL2041086	C[C@]12CC[C@H]3[C@@H](CC=C4[C@H](O)[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	11.8343566022088	-0.701226139304537	11.8343566022088	0.009340629483351	0.666217618105135	397.559	362.279	397.26169398	158	0	0.101393327421548	-0.390077924304428	0.390077924304428	0.101393327421548	1.03448275862069	1.82758620689655	2.58620689655172	16.3281684199119	9.46204585382485	2.63616908060404	-2.59196627855081	2.67023665162962	-2.56437077181077	5.29488571235835	-0.129200404710412	1.45080902181383	809.54631106736	20.440946820939	17.7192113233885	17.7192113233885	13.784259161581	11.4741943430012	11.4741943430012	10.7645893999771	10.7645893999771	9.68874508440462	9.68874508440462	7.92165943175458	7.92165943175458	-1.23	4814833.22539045	19.7168799639841	6.63316618851252	2.71566494618565	173.619666998662	15.3195821845221	6.1039663877483	0	0	0	0	4.98397852094721	0	0	0	25.9898615746767	91.2352891047523	18.3115931893875	11.705017198732	15.3195821845221	0	0	4.98397852094721	28.5836990772777	83.0230309692696	0	41.7389974087495	0	0	0	0	0	0	38.1125442919496	6.42082162292601	28.5836990772777	64.4871537547118	36.0450694139011	0	0	0	73.58	17.8089835864803	15.3195821845221	0	10.8299809387936	30.5953613843362	49.7919622624738	0	0	24.3959447769979	24.9074730271623	0	0	0	4.49705365760259	32.6801078012874	1.29036486020793	1.60759794658604	5.97245541950136	10.0562690487527	4.64615126606198	0	0.72	29	3	4	4	0	4	0	1	1	4	3	4	2	3	0	3	5	3.6497	111.9904	4.65013991780767
CHEMBL4282169	C[C@]12CC[C@H]3[C@@H](CC=C4c5cccnc5CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1	4.70523454837318	0.327116286616422	4.70523454837318	0.327116286616422	0.533119064490567	396.578	364.322	396.256549024	154	0	0.062888008481834	-0.260676662181045	0.260676662181045	0.062888008481834	0.9	1.76666666666667	2.63333333333333	14.7014478257263	9.47474616701265	2.56784566262272	-2.56573018044029	2.6651206294995	-2.48060079202118	5.74268938095469	0.003229486045335	1.36013045094375	1035.61443598365	20.3467242148749	18.2723778895813	18.2723778895813	14.5941201384655	11.8648773747199	11.8648773747199	10.5644619631313	10.5644619631313	9.3841903644653	9.3841903644653	7.81711280296372	7.81711280296372	-2.22	15165011.0291958	18.5410996600927	6.63823016562481	2.55066582983801	180.094220668107	0	0	0	0	0	0	9.96795704189442	0	0	0	37.6293331732076	108.941127771745	18.0876151380746	5.69392799484846	0	11.6491246369032	0	9.96795704189442	28.5836990772777	58.7932257598633	0	71.3259546038313	0	0	0	0	0	0	9.96795704189442	6.42082162292601	28.5836990772777	69.3237116183312	54.3746471224374	0	11.6491246369032	0	25.78	0	0	0	0	10.8299809387936	29.8684677562586	49.7823092241015	11.1462090601385	18.4600542116878	55.2489614078427	4.98397852094721	0	0	9.29216980564945	0	7.84886449003161	2.45797954984463	10.7169631960076	17.8733414003497	5.14401489145041	0	0.5	30	0	2	4	0	4	0	2	2	2	0	2	1	2	0	2	6	6.74230000000001	122.518	4.94043658209873
CHEMBL4277408	C[C@]12CC[C@H]3[C@@H](CC=C4c5cccnc5CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	11.9525370599852	-0.633957648358803	11.9525370599852	0.012379928823381	0.692363262403798	414.593	380.321	414.267113708	162	0	0.07586419192401	-0.38890502963176	0.38890502963176	0.07586419192401	0.967741935483871	1.80645161290323	2.64516129032258	16.2868316685718	9.46434079378412	2.6315835105059	-2.5831089226659	2.67663301850542	-2.54539743715451	5.74173507349693	-0.118896046559428	1.33994727195878	1032.31779584887	21.2693739456852	18.8493479970781	18.8493479970781	14.9460552041295	12.2182406844668	12.2182406844668	11.1697191554898	11.1697191554898	10.0477767190597	10.0477767190597	8.29521692804136	8.29521692804136	-2	20190864.6651494	19.6678200692042	6.74776859504132	2.68253968253968	185.578057452488	5.10652739484071	0	0	0	0	0	9.96795704189442	0	0	0	32.0562286431384	102.865107664911	30.2023647558491	5.60105081098369	5.10652739484071	5.57310453006927	0	9.96795704189442	28.5836990772777	70.815098193773	0	65.752850073762	0	0	0	0	0	0	20.6755352477188	12.841643245852	28.5836990772777	69.3237116183312	48.8015425923681	0	5.57310453006927	0	46.01	5.60105081098369	5.10652739484071	0	10.8299809387936	18.2566337152488	43.7159421556399	24.0990227323975	5.57310453006927	24.5264212801494	48.0905527534944	0	0	0	9.23727253751355	11.9525370599852	4.89141519257081	2.00416010540018	10.470692474552	14.9352122075377	4.92537708910725	0	0.571428571428571	31	1	3	4	0	4	0	2	2	3	1	3	2	2	0	2	6	5.63250000000001	123.1948	5.1007268126824
CHEMBL132530	C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	12.3684177112203	-0.091988929831192	12.3684177112203	0.019962679516251	0.736267647561252	302.414	276.206	302.188194692	120	0	0.196603949611714	-0.504377285306802	0.504377285306802	0.196603949611714	0.909090909090909	1.63636363636364	2.40909090909091	16.2732354257572	9.47110415230629	2.59147305061631	-2.5639644805915	2.64265613885627	-2.50691184319303	5.94705283145245	-0.132524340088723	1.732130734	589.487716039103	15.6983061338198	13.6526152334889	13.6526152334889	10.3766812032512	8.86838384842809	8.86838384842809	8.50131288368497	8.50131288368497	7.80291277309627	7.80291277309627	6.45756637519138	6.45756637519138	-1.12	131512.057853038	14.4708689174516	4.4556396571862	1.62849988171729	131.712559392951	5.10652739484071	5.78324494636494	11.5424098180211	0	0	0	9.58907436814364	0	0	0	13.8474743993812	67.2667428755063	18.2566337152488	0	14.6956017629844	11.5664898927299	0	0	28.5836990772777	65.2140473827893	0	11.3322694017254	0	0	0	0	0	0	16.6730172875706	9.58907436814364	28.5836990772777	65.2140473827893	11.3322694017254	0	0	0	54.37	0	14.6956017629844	0	22.3723907568147	29.9577847077751	50.5188558905514	0	0	0	13.8474743993812	0	0	0	24.2437047010162	10.2845098865163	0.913906289367599	2.1408191478752	0	7.12536247060553	4.4583641712858	0	0.789473684210526	22	1	3	4	0	4	0	0	0	3	1	3	0	3	0	3	4	3.9731	83.2888000000001	4.32553191193863
CHEMBL3093857	C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/N)CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1	5.59801542865555	0.366954249579385	5.59801542865555	0.366954249579385	0.502277576233296	375.56	342.296	375.267448056	148	0	0.062888008476106	-0.323029638008178	0.323029638008178	0.062888008476106	1.03571428571429	1.89285714285714	2.67857142857143	15.1190256570491	9.47003994499956	2.56854569648364	-2.57275083745324	2.66158980491439	-2.49163492559254	5.96077548344143	-0.022334117477037	1.45232490318136	851.803748900785	19.3551603833121	17.3247841323886	17.3247841323886	13.5428085434492	11.1435158081826	11.1435158081826	10.0419919390698	10.0419919390698	9.00093941189818	9.00093941189818	7.39762799314918	7.39762799314918	-1.9	4106333.57057749	18.1490943808567	6.57152239667149	2.61700749489724	168.752711912998	5.84267027026624	0	0	0	0	0	4.98397852094721	0	5.10140752573972	0	31.0600505279814	104.235046411277	6.19684357161308	11.4056129976192	0	11.7877051096046	0	4.98397852094721	39.5277768732837	65.2140473827893	0	47.3121019388188	0	0	5.84267027026624	0	0	0	10.6956635237179	0	28.5836990772777	70.9079753776378	46.71958146971	0	6.07602010683388	0	51.27	0	0	0	0	10.8299809387936	35.5801527590294	44.9457513604821	11.1462090601385	12.2632106400747	48.2176347966592	5.84267027026624	0	0	4.56728759000539	4.01458640022503	6.25867020270037	8.13519817829862	6.25068440991577	16.8344730239993	5.10576686152218	0	0.6	28	2	3	4	0	4	0	1	1	3	1	3	1	3	0	3	5	5.74250000000001	115.5394	5.22914798835786
CHEMBL2441813	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1	11.9806063721008	0.283343138468274	11.9806063721008	0.283343138468274	0.614110791650453	361.529	330.281	361.240564612	142	0	0.155197290437228	-0.294865963421845	0.294865963421845	0.155197290437228	1	1.85185185185185	2.66666666666667	16.1376391688829	9.47035591254162	2.56938428911294	-2.57104669415257	2.66125067633788	-2.49119036384198	5.91250899578522	-0.116752116399227	1.46284471518401	821.98544016596	18.6480536021256	16.7084685581628	16.7084685581628	13.0048037409885	10.8658342659174	10.8658342659174	9.88786786380936	9.88786786380936	8.81975123613372	8.81975123613372	7.28415084949683	7.28415084949683	-1.7	2373812.74585658	17.4019464408438	6.15398075281408	2.59044629133806	162.708884809934	0	0	5.78324494636494	0	0	0	9.77851570501903	0	0	0	31.0600505279814	97.8142247883508	12.6176651945391	5.69392799484846	4.79453718407182	11.8592650531988	0	4.98397852094721	28.5836990772777	65.2140473827893	0	47.3121019388188	0	0	0	0	0	0	10.7672234673121	4.79453718407182	28.5836990772777	70.9079753776378	41.6181739439703	0	6.07602010683388	0	29.96	0	4.79453718407182	0	5.41499046939678	11.1982354157617	42.7101110021107	37.6772126446993	5.57310453006927	18.3392307469086	37.0402071640856	0	0	0	16.5293273638693	0	4.85717437800929	2.77485649656075	6.21573530034097	15.7775721253249	5.01200100256152	0	0.6	27	0	2	4	0	4	0	1	1	2	0	2	1	3	0	3	5	5.99690000000001	108.924	4.88941028970075
CHEMBL3402818	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)NCC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1	12.0894952609897	0.124323931682944	12.0894952609897	0.124323931682944	0.73598499995146	376.544	344.288	376.251463644	148	0	0.24345403165167	-0.352522397874933	0.352522397874933	0.24345403165167	1.07142857142857	1.92857142857143	2.75	16.148544273155	9.47993876663359	2.5667200446614	-2.56186995343409	2.6562805022596	-2.48395912308417	5.88397833586617	-0.115931462348541	1.46209020263785	841.363633785699	19.3551603833121	17.2084685581628	17.2084685581628	13.5048037409885	11.1158342659174	11.1158342659174	9.96258248649004	9.96258248649004	8.84268916351776	8.84268916351776	7.28942871033176	7.28942871033176	-1.9	3493299.91077275	18.1490943808567	6.57152239667149	2.69330109470325	168.258746993542	5.31678860400633	0	0	5.90717972935151	0	0	9.77851570501903	0	0	0	31.0600505279814	91.7382046815169	18.8176200843595	5.69392799484846	4.79453718407182	11.9831998361854	0	10.3007671249535	28.5836990772777	58.7932257598633	6.54475640591258	47.3121019388188	0	0	5.31678860400633	0	0	0	17.4359146562113	4.79453718407182	28.5836990772777	64.4871537547118	41.6181739439703	0	6.07602010683388	0	41.99	0	4.79453718407182	0	11.3221701987483	5.41499046939678	42.8340457850972	37.6772126446993	5.57310453006927	18.3392307469086	42.3569957680919	0	0	0	16.6416884749804	3.07837371691301	4.69025967649074	2.43238956534381	6.20675347782893	14.806654118468	5.81054763664179	0	0.6	28	1	3	3	1	4	0	1	1	2	1	3	1	3	0	3	5	5.1539	112.3097	4.22112552799726
CHEMBL2041096	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1	10.1349347124652	-0.196416352779452	10.1349347124652	0.196416352779452	0.640760605735007	363.545	330.281	363.256214676	144	0	0.072358417053503	-0.389038981572707	0.389038981572707	0.072358417053503	1	1.81481481481482	2.62962962962963	16.2653762422205	9.4697227534065	2.56902069060979	-2.5755314514872	2.66256561281069	-2.49353375971867	5.520035948371	-0.031146454779835	1.45472246035502	780.773424046077	18.6480536021256	16.8247841323886	16.8247841323886	13.0048037409885	11.0192621090417	11.0192621090417	10.0499068997769	10.0499068997769	8.94680797405733	8.94680797405733	7.43474107610549	7.43474107610549	-1.41	2373812.74585658	17.6724765086805	6.30418558526907	2.66728476803315	163.341596462086	5.10652739484071	0	0	0	0	0	4.98397852094721	0	0	0	37.1360706348153	98.159026304443	6.19684357161308	11.7978943825968	5.10652739484071	6.07602010683388	0	4.98397852094721	28.5836990772777	71.3180137705376	0	47.3121019388188	0	0	0	0	0	0	16.1944723035362	0	28.5836990772777	70.9079753776378	41.6181739439703	0	6.07602010683388	0	33.12	0	5.10652739484071	0	6.1039663877483	10.8299809387936	29.8684677562586	44.9457513604821	11.1462090601385	12.2632106400747	43.1162272709194	0	0	0	4.55695296634659	10.1349347124652	5.05891325244387	2.50415548626858	6.23718682703975	16.2739627487593	5.06722734001008	0	0.64	27	1	2	4	0	4	0	1	1	2	1	2	1	3	0	3	5	5.78870000000001	109.9238	4.93930215964639
CHEMBL2041094	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	11.8363302311665	-0.628204260099101	11.8363302311665	0.002533344356261	0.731556195415239	381.56	346.28	381.26677936	152	0	0.075864000384089	-0.389038981572707	0.389038981572707	0.075864000384089	1.03571428571429	1.85714285714286	2.64285714285714	16.2870577001284	9.45954655114024	2.6325996145547	-2.59155612288799	2.67464533187397	-2.55160093695635	5.26342023947635	-0.127260647208583	1.43492612909286	776.012339516926	19.570703332936	17.4017542398854	17.4017542398854	13.3567388066525	11.3726254187886	11.3726254187886	10.6551640921354	10.6551640921354	9.6103943286517	9.6103943286517	7.91284520118313	7.91284520118313	-1.19	3160506.09964147	18.8143589922677	6.40336782725572	2.58175569939486	168.825433246466	10.2130547896814	0	0	0	0	0	4.98397852094721	0	0	0	31.562966104746	92.0830061976091	18.3115931893875	11.705017198732	10.2130547896814	0	0	4.98397852094721	28.5836990772777	83.3398862044473	0	41.7389974087495	0	0	0	0	0	0	26.9020505093606	6.42082162292601	28.5836990772777	70.9079753776378	36.0450694139011	0	0	0	53.35	5.60105081098369	10.2130547896814	0	16.9339473265419	18.2566337152488	50.1367637785659	18.4147477759213	0	18.3295777085363	30.9738400956239	0	0	0	4.51855018856882	21.9795638417034	2.18822216736787	2.05033604182414	6.04553102583038	13.2858738637052	4.84858953766692	0	0.72	28	2	3	4	0	4	0	1	1	3	2	3	2	3	0	3	5	4.6789	110.6006	4.64723880827617
CHEMBL495179	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	12.1303746220711	-0.739817294973545	12.1303746220711	0.135915952800873	0.631063143067166	390.52	356.248	390.240624188	156	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.10714285714286	1.92857142857143	2.64285714285714	16.5364097981681	9.42568341399445	2.67892485499256	-2.63659244465888	2.69408594610261	-2.63319886026576	5.84983486311636	-0.21909930289331	1.48296680863286	703.106252178562	19.7338400397525	16.9004135756174	16.9004135756174	13.3381192820873	11.2245211402831	11.2245211402831	10.6053593179941	10.6053593179941	9.94956409732547	9.94956409732547	8.49227613009355	8.49227613009355	-0.91	3409780.17805135	19.0772477221683	6.29221561810047	2.32772199450249	166.706987330863	20.0564451383222	6.60688196451292	0	0	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	92.4471137904457	18.0978925407436	11.705017198732	24.850982322394	5.96930528795185	0	0	34.5016051234391	76.4161490047567	13.2137639290258	11.6491246369032	0	0	0	0	0	0	46.2076686002318	9.53140013787187	34.5016051234391	64.7111318060247	11.6491246369032	0	0	0	86.99	5.60105081098369	20.1141193685939	0	41.3459466713294	18.4426940568357	63.3604991364034	0	6.07602010683388	0	6.92373719969062	4.73686295380005	5.18641292494013	0	11.6380765707431	32.84536405255	-0.043078382472772	0.865608517998488	0	9.47395471298506	2.78366160325598	0	0.869565217391304	28	3	5	4	1	5	0	0	0	5	3	5	2	4	0	4	5	2.5767	103.1374	6.39794000867204
CHEMBL4468830	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	12.3861895823848	-1.4780819347724	12.3861895823848	0.05091001924696	0.207634162931818	552.661	508.309	552.293447608	220	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	0.974358974358974	1.76923076923077	2.46153846153846	16.708880978254	9.42552044773521	2.68169397040708	-2.63882046750526	2.69607125008113	-2.63840412835079	5.84988523951605	-0.317433697109692	1.17969993502143	985.115083995069	27.7419117292603	22.6524090701796	22.6524090701796	18.5745013873057	14.7415373511735	14.7415373511735	13.4069037150488	13.4069037150488	12.1041541398086	12.1041541398086	9.96865336415108	9.96865336415108	-1.11	732040180.296467	28.0304340763167	10.0125155226204	4.08171261148324	228.500600579315	44.8497532304444	31.0227475155061	6.29002672933521	0	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	92.4471137904457	18.0978925407436	18.3118991632449	49.6442904145162	5.96930528795185	0	0	34.5016051234391	107.122041285085	19.8206458935388	11.6491246369032	0	0	0	0	0	0	98.8400250295953	19.005126045472	34.5016051234391	64.7111318060247	11.6491246369032	0	0	0	166.14	42.913825055825	35.433701553116	0	53.1817587636522	25.8693468332909	44.0980342676253	0	6.07602010683388	0	6.92373719969062	14.2105888614001	16.9311406624076	0	11.7975916500569	63.4844074974466	-0.502482694228257	0.272731750215092	0	1.87512340241681	2.05815439835189	0	0.896551724137931	39	6	10	4	2	6	0	0	0	10	6	10	5	4	1	5	6	0.400900000000001	135.7708	6
CHEMBL4531157	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@H](O)[C@]6(O)O[C@@H]5C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	13.1346697960763	-2.07506028264218	13.1346697960763	0.010166104513693	0.2280987451368	548.629	508.309	548.26214748	216	0	0.330660999781049	-0.457979662083263	0.457979662083263	0.330660999781049	1.05128205128205	1.87179487179487	2.58974358974359	16.7843120309222	9.42449390791884	2.70293216179301	-2.64398476198769	2.69746247528469	-2.71026797365818	5.85005029273595	-0.458978115366014	1.16994318793296	1078.28650233164	27.3716682412572	22.3673716789209	22.3673716789209	18.575449380101	14.6370158635542	14.6370158635542	13.5627162010176	13.5627162010176	12.2196958286655	12.2196958286655	10.2247722617358	10.2247722617358	-1.4	889869180.140361	26.4958000168336	8.80050998338001	3.45586287618032	227.181369250945	44.1680985786349	18.9970088753908	0	12.0771378819058	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	80.6113016981229	23.3268226685534	30.5198319387415	48.9626357627067	12.2554658110814	0	0	34.5016051234391	106.805186049907	13.2137639290258	11.6491246369032	0	0	0	0	0	0	87.9893935633528	28.5365261833438	34.5016051234391	64.7111318060247	11.6491246369032	0	0	0	151.98	52.9240351826763	30.0151839475065	0	42.6686330600364	25.8693468332909	43.9633731678289	0	6.07602010683388	0	6.92373719969062	18.9474518152002	23.2868955028819	0	24.9588595439802	43.9643744636473	-1.10979791857725	-2.36605641331946	0	3.95437826023178	2.14467989448886	0	0.862068965517241	39	4	10	4	3	7	0	0	0	10	4	10	3	4	2	6	7	0.9731	132.5582	5.49485002168009
CHEMBL4099151	C[C@]12CC[C@H]3[C@@H](CC[C@H]4OC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N(C1CCCCC1)C1CCCCC1	14.5597676295482	0.017237678153828	14.5597676295482	0.017237678153828	0.404284500717578	483.737000000001	434.345	483.371244428	196	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.742857142857143	1.37142857142857	2.02857142857143	16.54591042699	9.47344162089766	2.62234124286114	-2.59229516434379	2.659478053398	-2.57704814257951	5.80687151458019	-0.192416066917465	1.23623720498988	796.045883990259	24.2085315344406	22.4413324125768	22.4413324125768	16.9154873435114	15.4330163989309	15.4330163989309	13.9421167105983	13.9421167105983	12.4121552879264	12.4121552879264	10.5121962505671	10.5121962505671	-1.06	148814605.238001	24.2866231086821	9.35319397475554	3.98629985048905	212.84895063835	9.63677268465053	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	52.3724041369373	93.7977464600671	29.8373997967801	0	14.3259373219437	11.8764850173034	0	4.89990973085048	34.5016051234391	147.609911658094	0	0	0	0	0	0	0	0	34.9640427941981	14.3259373219437	34.5016051234391	129.422263612049	0	0	0	0	46.61	0	9.58907436814364	0	28.8211586606551	42.1654011490576	19.262464868778	89.8915027209642	0	0	18.7473841302317	4.73686295380005	5.90415340413349	0	29.1072526554232	0	0.310372880244589	2.84354077409121	1.00854343605308	21.5545506580113	4.93825285870976	0	0.935483870967742	35	0	4	5	1	6	0	0	0	3	0	4	3	5	1	6	6	7.04480000000001	137.582	4.12877744324029
CHEMBL4076351	C[C@]12CC[C@H]3[C@@H](CC[C@H]4OC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N(Cc1ccccc1)Cc1ccccc1	14.3699688767138	-0.009237565543256	14.3699688767138	0.009237565543256	0.426125939159391	499.695	458.367	499.308644172	196	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.810810810810811	1.43243243243243	2.08108108108108	16.5459093298163	9.47361333216066	2.61858523474008	-2.59058774785367	2.65786547347738	-2.56657684932906	5.79983786843139	-0.192175440199598	1.24237394426521	1091.27190535282	25.6227450968137	22.4032803166014	22.4032803166014	17.8818138387002	14.4445549758473	14.4445549758473	12.7784381769731	12.7784381769731	10.9656905070039	10.9656905070039	8.99553834901013	8.99553834901013	-2.62	378952081.038362	24.7017153848079	9.5996147376651	4.30495018247174	221.325380213571	9.63677268465053	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	74.5111450839974	79.241362951757	30.8432309503093	0	14.3259373219437	11.8764850173034	0	4.89990973085048	34.5016051234391	84.4075265823628	0	71.7905736680101	0	0	0	0	0	0	22.8803611359021	27.4154501337688	34.5016051234391	76.3409503661833	60.6636706846161	0	0	0	46.61	0	9.58907436814364	0	28.8211586606551	43.1712323025868	44.9457513604821	11.126902983394	0	12.1327341369232	67.2783206779246	4.73686295380005	5.88300908604362	0	28.5220463425035	0	2.53450578450969	2.25137160607917	20.8536850057674	8.15320616419923	6.13550934423069	0	0.575757575757576	37	0	4	3	1	4	2	0	2	3	0	4	5	3	1	4	6	6.77980000000001	144.128	3.89500105070037
CHEMBL4070494	C[C@]12CC[C@H]3[C@@H](CC[C@H]4OC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N(c1ccccc1)c1ccccc1	14.3621372440607	-0.013874797079526	14.3621372440607	0.013874797079526	0.456754551453326	471.641	434.345	471.277344044	184	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.8	1.42857142857143	2.08571428571429	16.545906791159	9.47359446946937	2.61975160004942	-2.59046298512825	2.65934003916428	-2.56615603302836	6.01934795689288	-0.191664970085513	1.30014218492625	1061.22603353709	24.2085315344406	20.9890667542283	20.9890667542283	16.9154873435114	13.552206258127	13.552206258127	11.957687242381	11.957687242381	10.4706700173612	10.4706700173612	8.66931964104918	8.66931964104918	-2.62	148814605.238001	22.8193951495508	8.49767851905526	3.54758198969508	208.595495984777	4.73686295380005	6.1039663877483	0	5.90717972935151	0	5.96930528795185	14.4889840989941	0	0	0	50.2456768101509	92.3799282422095	29.1284906878513	0	14.3259373219437	23.2512575666705	0	0	34.5016051234391	71.3180137705376	4.89990973085048	60.6636706846161	0	0	4.89990973085048	11.3747725493671	0	0	17.9804514050517	14.3259373219437	34.5016051234391	65.2140473827893	60.6636706846161	0	0	0	46.61	0	9.58907436814364	0	34.7283383900066	24.1745397614102	56.3205239098492	0	0	65.5635804154666	13.8474743993812	4.73686295380005	5.86781851302837	0	28.3287893873498	0	2.01162923587574	2.06209624975416	20.2401028216202	8.03057643199553	4.79232069370958	0	0.548387096774194	35	0	4	3	1	4	2	0	2	3	0	4	3	3	1	4	6	6.91570000000001	137.02	4.12395544975391
CHEMBL4080157	C[C@]12CC[C@H]3[C@@H](CC[C@H]4OC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N1CCCCC1	13.4161111669632	0.008917974861598	13.4161111669632	0.008917974861598	0.619603405875556	387.564	350.268	387.277344044	156	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.928571428571429	1.67857142857143	2.46428571428571	16.5458964555283	9.47360105758035	2.61819191123269	-2.59076899300305	2.65728610105466	-2.56786336508058	5.79948982878622	-0.192157797786476	1.36472158251151	656.235701568593	19.5182970901287	17.7510979682648	17.7510979682648	13.432324095917	11.9160809896148	11.9160809896148	10.998887058929	10.998887058929	9.88923446020411	9.88923446020411	8.29048121607794	8.29048121607794	-1.06	3710551.14989175	18.9363780848225	6.736509708309	2.68666317910706	169.300186991103	9.63677268465053	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	13.8474743993812	87.3769248371411	30.8432309503093	0	14.3259373219437	11.8764850173034	0	4.89990973085048	34.5016051234391	90.5804786393157	13.0895128118252	0	0	0	0	0	0	0	35.9698739477273	14.3259373219437	34.5016051234391	84.4765122515674	0	0	0	0	46.61	0	9.58907436814364	0	28.8211586606551	24.1638134446003	38.2698837267646	44.9457513604821	0	0	18.7473841302317	4.73686295380005	5.81770968357389	0	27.4610048294931	0	0.344602401241336	2.78532773833846	0	12.2876511311655	6.80370421618774	0	0.916666666666667	28	0	4	3	2	5	0	0	0	3	0	4	1	3	2	5	5	4.5633	107.421	4.06869471857833
CHEMBL4081115	C[C@]12CC[C@H]3[C@@H](CC[C@H]4OC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(F)cc1	13.1955988332322	-0.294719131465597	13.1955988332322	0.002978027630805	0.667034612005402	413.533	381.277	413.236622104	162	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	1	1.73333333333333	2.5	19.142145872593	9.47381478480107	2.61529346629264	-2.58948139582202	2.65601572335377	-2.56412352605554	5.92901569047836	-0.19161657026803	1.34207345263139	854.454638832015	21.0956473593183	17.9557160165998	17.9557160165998	14.3093341936288	11.5703681013817	11.5703681013817	10.6090848548355	10.6090848548355	9.35165159833908	9.35165159833908	7.74342132003751	7.74342132003751	-1.91	8242630.12551637	20.0184438894543	7.06456390211878	2.99196295608565	177.493965695044	10.0536515578064	11.9211872287942	0	5.90717972935151	0	5.96930528795185	9.58907436814364	4.39041504767482	0	0	13.8474743993812	92.3799282422095	23.4411044131677	0	18.7163523696185	17.5638712919869	0	0	34.5016051234391	71.3180137705376	5.31678860400633	30.0826891148923	0	0	5.31678860400633	10.0778013223584	0	0	17.9804514050517	14.3259373219437	40.318825964485	65.2140473827893	24.2654682738464	0	0	0	55.4	0	13.9794894158185	0	40.5455592310525	29.8619260360937	44.9457513604821	12.1327341369232	12.1327341369232	0	19.1642630033876	4.73686295380005	18.9787286375334	0	25.037580733634	3.03587261493083	0.76950984002051	1.5081649944907	6.03074987516081	7.80369600792497	4.66903062963808	0	0.68	30	1	4	3	1	4	1	0	1	3	1	5	2	3	1	4	5	5.32860000000001	112.0197	4.30076949711659
CHEMBL4091419	C[C@]12CC[C@H]3[C@@H](CC[C@H]4OC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	13.1934297610675	-0.009179413283243	13.1934297610675	0.009179413283243	0.701290090016399	395.543	362.279	395.246043916	156	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.96551724137931	1.72413793103448	2.51724137931034	16.5458939396414	9.47381492566653	2.61521474598639	-2.58948123299251	2.6559457238082	-2.5641210311819	5.92887605959348	-0.191616410086693	1.3554350024378	807.54631106736	20.2254038713152	17.6551018127802	17.6551018127802	13.9154873435114	11.4707022623541	11.4707022623541	10.4682172337892	10.4682172337892	9.2812189962249	9.2812189962249	7.73168555958099	7.73168555958099	-1.84	5777929.61288923	19.1430153203228	6.85228258501987	2.93250357667858	173.328430292118	10.0536515578064	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	32.0465756047661	80.2471941052863	23.4411044131677	0	14.3259373219437	17.5638712919869	0	0	34.5016051234391	71.3180137705376	5.31678860400633	30.331835342308	0	0	5.31678860400633	5.68738627468356	0	0	17.9804514050517	14.3259373219437	34.5016051234391	65.2140473827893	30.331835342308	0	0	0	55.4	0	9.58907436814364	0	34.7283383900066	24.1745397614102	50.6331376351656	0	0	30.331835342308	19.1642630033876	4.73686295380005	5.80142912402909	0	25.0485611368247	3.17531705937528	1.11776085360806	2.20135461589572	9.84884770710639	8.21984090821663	4.75355526161082	0	0.68	29	1	4	3	1	4	1	0	1	3	1	4	2	3	1	4	5	5.18950000000001	112.0617	4.06464390705443
CHEMBL3093854	C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC/C2=C\c1ccccn1	12.2994721128416	-0.094768263984759	12.2994721128416	0.066018448975319	0.631173215115218	377.528	346.28	377.235479232	148	0	0.164121037540316	-0.357136672934951	0.357136672934951	0.164121037540316	1.07142857142857	1.96428571428571	2.78571428571429	16.6211595338866	9.44561626529125	2.75784205362852	-2.58441020977653	2.72250315961648	-2.57268289750228	5.8833243347405	-0.127924147480474	1.32282334778833	862.558636402949	19.1480536021256	17.1167168486267	17.1167168486267	13.4787472745806	11.3056606715448	11.3056606715448	10.6056720245138	10.6056720245138	9.80663564313897	9.80663564313897	8.22352279408406	8.22352279408406	-1.48	5788159.80409019	17.3845095209874	5.56252744683924	2.04111163651177	167.506201918096	4.73686295380005	11.705017198732	5.78324494636494	0	0	0	9.77851570501903	0	0	0	25.4869459979121	86.3232142121202	18.0326556639359	5.69392799484846	9.53140013787187	11.8592650531988	0	4.98397852094721	28.5836990772777	76.9190645815213	0	35.6629773019156	0	0	0	0	0	0	22.4722406660441	9.53140013787187	28.5836990772777	70.9079753776378	29.9690493070672	0	6.07602010683388	0	42.49	0	4.79453718407182	0	17.1200076681288	11.1982354157617	42.7101110021107	32.1041081146301	5.57310453006927	12.2632106400747	37.0402071640856	4.73686295380005	6.20107454432754	0	16.853737181745	0	3.17601968110987	2.67770371878297	6.20863395584889	13.4644677179674	5.00169653355169	0	0.68	28	0	3	4	1	5	0	1	1	3	0	3	1	4	1	5	6	5.2081	108.445	4.84466396253494
CHEMBL3093856	C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	12.3160354737231	-0.658555668409339	12.3160354737231	0.040826207797934	0.766074942087449	395.543	362.279	395.246043916	156	0	0.164121037540256	-0.388905031266985	0.388905031266985	0.164121037540256	1.06896551724138	1.86206896551724	2.6551724137931	16.6211871119449	9.43792985341127	2.76576601226442	-2.59893645092978	2.72819989880722	-2.59705776156685	5.88320709247417	-0.153099497641605	1.30333083051143	856.884257324622	20.070703332936	17.6936869561236	17.6936869561236	13.8306823402446	11.6590239812917	11.6590239812917	11.2109292168722	11.2109292168722	10.4702219977333	10.4702219977333	8.7016269191617	8.7016269191617	-1.26	8160101.85952681	18.5042681141546	5.70222775047767	2.1753140149038	172.990038702476	9.84339034864076	11.705017198732	5.78324494636494	0	0	0	9.77851570501903	0	0	0	19.9138414678429	80.2471941052863	30.1474052817103	5.60105081098369	14.6379275327126	5.78324494636494	0	4.98397852094721	28.5836990772777	88.940937015431	0	30.0898727718464	0	0	0	0	0	0	33.1798188718685	15.9522217607979	28.5836990772777	70.9079753776378	24.3959447769979	0	0	0	62.72	5.60105081098369	9.90106457891253	0	22.5349981375255	36.3786063307011	50.6396793553305	0	0	18.3295777085363	24.8978199887901	4.73686295380005	6.18289360296952	0	16.8318977648488	11.8703375018957	0.29230776270053	2.190694973927	6.01697815463952	10.4984981744771	4.78305873120853	0	0.76	29	1	4	4	1	5	0	1	1	4	1	4	2	4	1	5	6	4.0983	109.1218	4.18375870000822
CHEMBL2041084	C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]2(O)Cc1cccc[n+]1[O-]	12.2841033545053	-0.820677096455866	12.2841033545053	0.090654736744203	0.443500308652846	413.558	378.278	413.2566086	164	0	0.195164338164892	-0.618500396518638	0.618500396518638	0.195164338164892	1.1	1.83333333333333	2.63333333333333	16.6178930411081	9.43833343903653	2.76412124704261	-2.59613490137978	2.73947625288398	-2.60253600923025	5.25233503620815	-0.614805078948187	1.31110692568387	876.459526334178	20.940946820939	18.2182508208132	18.2182508208132	14.224529190362	11.9781892578455	11.9781892578455	11.6435647486974	11.6435647486974	10.7590891117676	10.7590891117676	8.9580160588624	8.9580160588624	-1.17	10848806.9311429	19.5104398092425	5.99029440342667	2.26855942860017	178.580994092898	20.1571707682587	5.60105081098369	11.8907715664615	0	0	0	0	0	4.73040764190623	0	19.9138414678429	68.114459968363	23.968546229246	24.2298052094063	19.6803253853877	0	0	0	28.5836990772777	95.0449034031793	0	35.2971257966236	0	0	4.73040764190623	0	0	0	33.6230891871454	11.1576845767261	33.790952102055	70.9079753776378	24.3959447769979	0	0	0	79.93	5.60105081098369	15.4203078144587	0	28.6389645252739	29.8684677562586	56.0969806253143	6.19684357161308	6.06636706846161	12.1327341369232	13.8474743993812	4.73686295380005	7.3306555487639	0	0	34.5201155429838	-0.243859052261604	1.6759955803309	5.49360832233959	9.82926695705299	4.72755043412376	0	0.8	30	2	5	4	1	5	0	1	1	4	2	5	2	4	1	5	6	3.1285	111.2866	4.54959691384463
CHEMBL3403914	C[C@]12CC[C@H]3[C@@H](Cc4onc5c4[C@]3(C)C/C(=N\O)C5=O)[C@@H]1CC[C@@]2(O)Cc1ccccn1	12.6890215848342	-0.786712005018057	12.6890215848342	0.173068635860133	0.549739931428356	435.524	406.292	435.215806408	168	0	0.232261106269507	-0.410528886719699	0.410528886719699	0.232261106269507	1.21875	2.03125	2.78125	16.4621710955872	9.46356417831685	2.651805815872	-2.57237931326577	2.6630932607874	-2.57188630685333	6.46477445110581	-0.118211290240203	1.39129825884051	1127.46174063849	22.3027541405048	18.5437639110607	18.5437639110607	15.3054272116362	11.6757592330416	11.6757592330416	10.9046373854581	10.9046373854581	9.66434142667826	9.66434142667826	8.03809261970539	8.03809261970539	-2.54	30282022.8580742	20.0942586339137	6.49987071197942	2.40227335846062	186.453520777699	14.8368753565913	11.4719324216451	5.69392799484846	5.78324494636494	0	0	9.77851570501903	0	0	0	30.2262174517188	60.9847292365082	42.1316783963333	5.60105081098369	19.6314125406632	11.4949299491356	0	10.1406417780727	28.3244213346315	69.8092670402438	0	47.1074996772663	0	0	0	0	0	0	37.55040295781	18.2566337152488	23.168708607881	73.4576745983515	34.0747524407218	0	0	0	108.81	5.60105081098369	15.1083176036898	0	22.3249108879292	36.2892893791847	49.12173502005	0	6.19684357161308	18.1991012053848	29.1438289042044	4.52309493697335	5.71492878672487	0	17.1759081168346	28.8786831129703	1.03138053365748	1.49077719212701	5.88374116697786	7.13293738847394	4.44164370223398	0	0.6	32	2	7	4	0	4	0	2	2	7	2	7	2	2	0	2	6	3.7163	115.6638	5.18045606445813
CHEMBL1957348	C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCc5ccccc5)[C@H]4CC[C@@]3(C1)C1(CO1)C(=O)O2	13.5847003469598	-0.742814029897779	13.5847003469598	0.005042753212396	0.465425062575605	452.591	416.303	452.256274252	178	0	0.341500494936073	-0.460392569391356	0.460392569391356	0.341500494936073	1.03030303030303	1.75757575757576	2.48484848484848	16.654752859192	9.36929000576396	2.79209310204342	-2.67744308732442	2.74474401086911	-2.69329689792207	5.85385586265168	-0.250971876594856	1.31113553632261	985.261698894018	23.114673407306	20.1537611485122	20.1537611485122	15.6764698945346	12.7624029871573	12.7624029871573	12.3091238916096	12.3091238916096	10.5553354085847	10.5553354085847	9.04091153563658	9.04091153563658	-1.88	53744500.0035111	21.6398397368682	6.83708560620597	2.80658203943619	196.094653757184	14.2105888614001	12.2079327754966	5.60105081098369	0	0	11.9386105759037	4.79453718407182	4.79453718407182	0	0	43.6763941649247	81.6074798132799	5.41499046939678	12.0218724339097	23.7996632295438	11.9386105759037	0	0	28.0807835005131	89.9467681689603	6.60688196451292	35.895286834005	0	0	0	0	0	0	29.747594162384	30.4065451940567	28.0807835005131	77.701236074177	30.331835342308	0	0	0	65.13	11.0160412803805	9.58907436814364	0	34.2875483718423	19.1316699751872	56.9300244751051	0	0	30.331835342308	20.7712115990719	14.2105888614001	17.8649693918346	0	26.7300981868435	0	-0.747618746403364	0.437621923974443	9.93251561889513	7.71604767785651	7.48303261366585	0	0.714285714285714	33	0	5	3	2	5	1	0	1	5	0	5	3	3	2	5	6	5.2073	121.981	3.72142929838948
CHEMBL4173476	C[C@]12C[C@@H](OC(=O)c3ccc(NC(=O)CN4CCCC4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	13.3764370629004	-0.389517579208392	13.3764370629004	0.04593170104558	0.505117681997372	518.654	480.35	518.278072316	202	0	0.337918613475861	-0.507956032043722	0.507956032043722	0.337918613475861	1.07894736842105	1.84210526315789	2.60526315789474	16.5442878557402	9.54014283256793	2.58273716055051	-2.52586486688887	2.61244690575776	-2.50822062888768	5.93661713752747	-0.116631019125214	1.19617320225735	1207.2505937892	26.4405823420095	22.0656567000324	22.0656567000324	18.3135188362825	14.1476434958172	14.1476434958172	12.0735552705383	12.0735552705383	9.84039905398926	9.84039905398926	7.9431397114658	7.9431397114658	-2.9	610618261.214777	25.3820753602279	10.0075540888404	4.60078306158871	223.733825672777	20.2667063474878	11.8534782210322	0	5.90717972935151	0	5.96930528795185	9.6944469149223	4.79453718407182	0	0	12.9901042681522	117.396181658794	17.0202827902417	18.2121742853579	24.5389921116251	17.5638712919869	0	4.89990973085048	17.2508025617196	69.9953273818307	24.9510578217441	59.1549239543223	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	0	58.8316515310696	15.9522217607979	17.2508025617196	72.8514646425709	42.4645694792313	0	0	0	99.1	0	19.8021291578251	0	41.166826141642	36.0522278875419	62.7413455327752	0	30.331835342308	12.1327341369232	17.1404355345474	4.73686295380005	6.25877449900989	0	27.8973850436684	23.9498608602632	3.12326789700676	0.604109923874325	12.4783835293513	5.79477708305319	4.47677449710628	0	0.548387096774194	38	3	7	3	1	4	2	0	2	6	3	7	5	2	1	3	6	4.479	144.0628	4.40826776104816
CHEMBL522203	C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	12.1407912887377	-1.01817377645503	12.1407912887377	0.026079459561602	0.518524476128246	406.519	372.247	406.235538808	162	0	0.330661013750822	-0.457979647406301	0.457979647406301	0.330661013750822	1.10344827586207	1.89655172413793	2.58620689655172	16.5364647571627	9.4189419684078	2.70879670540417	-2.64805807506479	2.69402968948678	-2.67540947098037	5.84997974132904	-0.25230104651771	1.52642754199035	734.879704047733	20.6040835277556	17.2178706591204	17.2178706591204	13.7588395857423	11.3260900644957	11.3260900644957	10.6834093571724	10.6834093571724	10.0429120604787	10.0429120604787	8.4796121430156	8.4796121430156	-0.95	5096318.54736603	19.9807293352577	6.52246786726018	2.46095377504466	171.501221083059	25.1629725331629	6.60688196451292	0	0	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	86.0262921675197	18.0978925407436	17.8089835864803	29.9575097172347	5.96930528795185	0	0	34.5016051234391	76.099293769579	13.2137639290258	11.6491246369032	0	0	0	0	0	0	57.4181623828208	9.53140013787187	34.5016051234391	58.2903101830987	11.6491246369032	0	0	0	107.22	17.1200076681288	25.2206467634346	0	54.3736502587683	25.683286491704	31.2563910217733	0	6.07602010683388	6.92373719969062	0	4.73686295380005	5.14002214640649	0	11.6571029312873	44.3106656870927	-1.15004597506536	-0.063706485780801	0	6.37378157428513	2.31551345510784	0	0.869565217391304	29	4	6	4	1	5	0	0	0	6	4	6	2	4	0	4	5	1.5475	104.5272	5.07572071393812
CHEMBL4474652	C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@H](O)[C@]6(O)O[C@@H]5C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	13.1597075889712	-2.13109809128415	13.1597075889712	0.025357311464269	0.1766817005451	564.628	524.308	564.2570621	222	0	0.330661013750822	-0.457979647406301	0.457979647406301	0.330661013750822	1.025	1.825	2.525	16.7843518814106	9.41786777743087	2.72636838719335	-2.6531395368522	2.6974604586285	-2.71905331076365	5.85020589245678	-0.459092947439599	1.19365977112047	1111.53838627519	28.2419117292603	22.684828762424	22.684828762424	18.996169683756	14.7385847877667	14.7385847877667	13.6407662401959	13.6407662401959	12.3130437918187	12.3130437918187	10.2155450623511	10.2155450623511	-1.44	1328234762.04081	27.3966731238457	9.03079864245059	3.4027544775912	231.975603003141	49.2746259734756	18.9970088753908	0	12.0771378819058	0	5.96930528795185	0	4.79453718407182	0	0	6.92373719969062	74.1904800751969	23.3268226685534	36.6237983264898	54.0691631575474	12.2554658110814	0	0	34.5016051234391	106.48833081473	13.2137639290258	11.6491246369032	0	0	0	0	0	0	99.1998873459418	28.5365261833438	34.5016051234391	58.2903101830987	11.6491246369032	0	0	0	172.21	64.9973068583764	35.1217113423472	0	49.7270313595234	38.5249297375561	11.8592650531988	6.07602010683388	0	6.92373719969062	0	18.9474518152002	23.1575890636701	0	25.0029236974194	55.7350449555976	-2.21676551116984	-3.35140922574072	0	0.569888418743594	1.76939526814654	0	0.862068965517241	40	5	11	4	3	7	0	0	0	11	5	11	3	4	2	6	7	-0.056099999999999	133.948	6.04575749056068
CHEMBL1914675	Cc1[nH]c(/C=C2\C(=O)Nc3cccnc32)c(C)c1C(=O)NCCN(C)C	12.5191497474921	-0.192280021448943	12.5191497474921	0.11375128600823	0.715295190612048	353.426	330.242	353.185174976	136	0	0.257573623090877	-0.358205078949406	0.358205078949406	0.257573623090877	1.34615384615385	2.11538461538462	2.84615384615385	16.1518427900819	10.0669811346892	2.26039088693299	-2.10315283918856	2.31484687825225	-2.31349111044597	6.3385570559569	-0.110336628889692	1.89035991687889	895.329596133881	18.8445705037617	15.4345384110592	15.4345384110592	12.3799178531097	8.48695439602214	8.48695439602214	6.63455807964605	6.63455807964605	4.39214513577335	4.39214513577335	3.03675943203164	3.03675943203164	-2.93	767316.318513613	17.8790151723559	7.12994586318042	3.3853540705086	152.053894923281	20.5174654598104	0	0	0	11.814359458703	0	14.5730528890909	0	0	0	0	51.7150241001897	30.6742123731351	22.5178702912983	9.58907436814364	29.1508703702897	0	20.1846553767512	0	13.8474743993812	32.5016453811859	46.5382646764757	0	0	10.6335772080127	5.68738627468356	0	0	53.8670830086274	4.79453718407182	13.8474743993812	33.0032241520112	18.3295777085363	0	11.6491246369032	0	90.12	0	9.58907436814364	0	11.814359458703	29.0626266972109	23.4960638873065	0	18.3392307469086	38.9090951640477	20.6015342499071	0	0	0	34.2943286997597	5.73270449603748	4.76577914911963	-0.306031307457173	3.59700136094419	3.41318675290492	5.08286870515694	3.92016214353433	0.31578947368421	26	3	7	0	1	1	0	2	2	4	3	7	5	0	0	0	3	1.81064	101.8916	4.32790214206428
CHEMBL1914683	Cc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1C(=O)NCCN(C)C	12.5214954265044	-0.192280021448943	12.5214954265044	0.110471965020576	0.715295190612048	353.426	330.242	353.185174976	136	0	0.257156022442988	-0.358205846976823	0.358205846976823	0.257156022442988	1.34615384615385	2.11538461538462	2.84615384615385	16.1519233831708	10.0495376875028	2.2573449155078	-2.1031927882385	2.31650249074347	-2.31349008654833	6.34007382738681	-0.110343741988646	1.89035991687889	895.329596133881	18.8445705037617	15.4345384110592	15.4345384110592	12.3799178531097	8.48695439602214	8.48695439602214	6.63455807964605	6.63455807964605	4.4109287466699	4.4109287466699	3.04760415483911	3.04760415483911	-2.93	767316.318513613	17.8790151723559	7.12994586318042	3.3853540705086	152.053894923281	20.5174654598104	5.81786277783503	0	0	11.814359458703	0	9.58907436814364	4.98397852094721	0	0	0	51.7150241001897	36.2376638648321	11.1365560217663	9.58907436814364	29.2813468734412	0	20.1846553767512	0	13.8474743993812	32.5016453811859	46.4077881733242	0	0	10.6335772080127	5.81786277783503	0	0	53.8670830086274	4.79453718407182	13.8474743993812	32.8727476488597	18.3295777085363	0	11.6491246369032	0	90.12	0	9.58907436814364	0	11.814359458703	23.4991752055139	29.0595153790035	0	18.3392307469086	38.9090951640477	20.6015342499071	0	0	0	34.188033768828	5.68643906393872	4.28212889823821	0.258667538788321	3.64827049917508	3.42068110463791	5.09398674496546	3.9217923814283	0.31578947368421	26	3	7	0	1	1	0	2	2	4	3	7	5	0	0	0	3	1.81064	101.8916	4.30539480106643
CHEMBL1914681	Cc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1C(=O)NCCN1CCCCC1	12.7816798243377	-0.182512850280672	12.7816798243377	0.073287299487696	0.681568548042866	393.491	366.275	393.216475104	152	0	0.257156022442988	-0.358205846976823	0.358205846976823	0.257156022442988	1.27586206896552	2.06896551724138	2.86206896551724	16.151935980962	10.0492631807081	2.25868518443056	-2.25808524586227	2.31698698646433	-2.3740509179419	6.34009102788211	-0.110344127820586	1.49181179120751	969.577398418587	20.3801044096945	16.970072316992	16.970072316992	14.0417138956582	10.2249827370559	10.2249827370559	7.73358311264213	7.73358311264213	5.72862621523729	5.72862621523729	4.16511852526909	4.16511852526909	-2.93	5542180.91054581	19.3891886208976	8.20656645129861	3.95681614373181	170.142890112942	20.5174654598104	5.81786277783503	0	0	11.814359458703	0	9.58907436814364	4.98397852094721	0	0	6.42082162292601	63.5508361925125	36.2376638648321	11.1365560217663	9.58907436814364	29.2813468734412	0	20.1846553767512	0	33.1099392681593	31.4958142276566	46.4077881733242	0	0	10.6335772080127	5.81786277783503	0	0	52.8612518550982	4.79453718407182	13.8474743993812	52.1352125176378	18.3295777085363	0	11.6491246369032	0	90.12	0	9.58907436814364	0	11.814359458703	23.4991752055139	42.1490281908286	19.262464868778	18.3392307469086	19.9138414678429	25.5014439807576	0	0	0	34.9919682219316	5.82296846859999	4.39100585891469	0.313977956265634	3.67301153223771	7.24803035200894	7.55903761004143	0	0.409090909090909	29	3	7	0	2	2	0	2	2	4	3	7	5	0	1	1	4	2.73494	113.6286	4.59176003468815
CHEMBL4242509	Cc1[nH]c2ccccc2c1C1CC(c2ccncc2)=NO1	5.70086262282691	-0.023782123960696	5.70086262282691	0.023782123960696	0.775440389136372	277.327	262.207	277.1215121	104	0	0.160098526821095	-0.386854676456012	0.386854676456012	0.160098526821095	1.14285714285714	1.95238095238095	2.80952380952381	16.6438436210276	9.985631225799	2.27288092535372	-2.0827105896648	2.35586904394022	-2.02069408826367	6.01241768062331	0.086315471775082	1.6859416703045	820.42732011317	14.2338400397525	11.705934685357	11.705934685357	10.3264998404949	7.03012504417274	7.03012504417274	5.2813040594371	5.2813040594371	3.9478135785944	3.9478135785944	2.96025576141441	2.96025576141441	-2.62	164366.55420649	12.145898556216	4.73556376106373	1.99633517929298	122.015813778159	9.82156710468384	0	6.1039663877483	0	0	0	4.98397852094721	0	0	0	23.3548139321354	25.1228384050754	46.5382646764757	5.7116850027707	4.83758858373663	16.6146099348518	0	9.96795704189442	5.15571272675054	19.4485252103649	0	65.6127205322383	0	0	0	0	0	0	15.6796420446651	4.83758858373663	6.92373719969062	29.3456189889168	53.9476022807464	0	10.9029249320811	0	50.27	0	0	0	6.1039663877483	0	28.9065868298584	10.9496757061618	12.3936871432262	18.1991012053848	40.2465081737204	4.83758858373663	0	0	13.1584059202448	5.48031016418913	5.54983428865373	0	12.2379391918741	4.32041141765348	2.08643235071806	0	0.176470588235294	21	1	4	0	1	1	1	2	3	3	1	4	2	0	0	0	4	3.73702	82.2527	4.67366413907125
CHEMBL4211282	Cc1[nH]c2ccccc2c1C1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4	6.09283472263	-0.06821948223734	6.09283472263	0.06821948223734	0.317158118815387	462.505	440.329	462.157957184	172	0	0.230819071300418	-0.453581588772078	0.453581588772078	0.230819071300418	0.771428571428571	1.54285714285714	2.45714285714286	16.7010825581861	9.81894560420193	2.38436966623854	-2.39084357935302	2.5641493198324	-2.29839427339431	6.06238144837747	0.172705091696359	1.48713049917811	1703.14603553683	23.2584195872053	19.3452732808144	19.3452732808144	17.1866731858011	11.7809846841085	11.7809846841085	9.37162042979546	9.37162042979546	7.58265273855318	7.58265273855318	6.10683036703036	6.10683036703036	-4.32	369105101.520029	19.0353716400485	6.63026743707548	2.43289174443403	201.139312715736	28.8313400669979	0	22.9980473331356	13.5858846121997	0	0	0	0	0	0	30.331835342308	48.2052482481605	45.7211035991625	11.7292271038315	18.9474518152002	27.3627596356942	0	4.98397852094721	0	12.9655780288386	25.5334663257273	77.4845016628586	0	34.1249503165296	23.8473615460507	5.68738627468356	22.9980473331356	0	25.6175351158241	0	6.92373719969062	22.8626718073904	60.6636706846161	0	32.8022763444046	0	55.95	0	0	0	19.6277254413476	0	56.1080274579239	22.2005134725423	0	6.06636706846161	78.45260105032	18.9474518152002	23.3196990688364	0	5.98500950071387	3.47604922524565	8.16440448774143	3.21484182727779	21.1840258201197	0	2.64914609047337	2.1734906462585	0.172413793103448	35	1	6	0	3	3	4	1	5	5	1	6	1	0	0	0	8	6.29312	134.9117	4.84163750790475
CHEMBL4574404	Cc1[nH]c2ccccc2c1CCNC(=O)CCCNCc1cc(Cl)c2cccnc2c1O	12.1859895495705	0.046380685245224	12.1859895495705	0.046380685245224	0.280146779347206	450.97	423.754	450.182253784	166	0	0.219554097356325	-0.505319639578709	0.505319639578709	0.219554097356325	1.15625	1.96875	2.84375	35.4956921580961	10.0821267418873	2.11375861739556	-2.10326594126465	2.32261496848159	-2.2634112446438	6.35270069435383	-0.120643785910304	1.19271609187916	1251.64178283624	22.5014247532541	18.0420827951093	18.7980117411278	15.5417138956582	10.829881550184	11.2078460231933	7.92011002462851	8.32731015136912	5.69146654074369	6.00417554923199	4.04184350955333	4.32604700779082	-3.09	22647605.1681704	22.1163857521561	10.0207706394753	4.86935373104047	191.558918152503	20.7240831238006	11.2662125509002	0	5.90717972935151	0	0	9.77851570501903	0	0	0	29.8000410956173	56.1390566169986	53.2537066394555	5.02263331374133	9.90106457891253	39.3139694837461	0	20.6015342499071	0	32.7309584743812	13.0895128118252	70.5048773428281	0	5.74951183328391	10.6335772080127	0	5.74951183328391	11.6009398902325	34.0711769779118	17.7601152129104	6.92373719969062	29.6624742240945	48.6614130508444	5.02263331374133	21.8058498641621	0	90.04	0	9.90106457891253	0	11.6566915626354	48.5786979866443	23.0176745498555	10.9496757061618	18.3295777085363	18.1991012053848	39.6580055865209	11.6009398902325	0	6.30938266689763	19.8009151774958	19.2415147406116	4.73249201326907	0.187878180012695	13.6120448111134	3.59133533048762	3.80221485788996	0	0.28	32	4	6	0	0	0	2	2	4	4	4	7	9	0	0	0	4	4.61222	129.1079	4.65757731917779
CHEMBL4471607	Cc1[nH]c2ccccc2c1CCNC(=S)N/N=C/c1ccccn1	5.2287462994457	0.499699493995129	5.2287462994457	0.499699493995129	0.380453986113025	337.452	318.3	337.136116608	122	0	0.186467210220732	-0.360966172738641	0.360966172738641	0.186467210220732	1.25	2.08333333333333	2.91666666666667	32.0920470249048	10.0849958859853	2.06865171847285	-2.068453290089	2.21295339602554	-2.33050458921312	7.79775067316975	0.836546509613151	1.49687682679518	854.231440587588	16.7778101141225	13.4130414665435	14.2295380474712	11.7371834430179	7.77954283979201	8.18779113025587	5.40464334764052	5.81289163810438	3.73826080797087	3.9738854681858	2.60682236977898	2.76158907006442	-2.73	434319.8825772	16.139208072719	7.69770769336342	3.96639123894837	145.747643951756	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	24.2654682738464	49.3249849627451	29.3384529044552	11.9085285743838	0	34.4478358393878	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	65.6127205322383	0	0	10.7425800011167	0	0	12.2178734430467	27.8397509120671	6.42082162292601	6.92373719969062	16.9513074813939	53.7628205765841	0	10.9029249320811	0	65.1	0	0	0	0	5.11243688472476	18.659506023687	22.1603044186265	12.4114441511484	24.2654682738464	50.9347829738263	12.2178734430467	0	5.2287462994457	7.56460998524206	9.01585211846933	7.27332696949972	0	13.9893329266297	4.25086401444557	2.84393435293462	0	0.166666666666667	24	3	5	0	0	0	1	2	3	3	3	6	5	0	0	0	3	2.91202	102.3071	5.97061622231479
CHEMBL3360804	Cc1c(C(=O)/C(C=O)=N/Nc2ccccc2)sc2sc(C(=O)/C(C=O)=N/Nc3ccccc3)c(-c3ccccc3)c12	13.6358304276533	-0.536884378029828	13.6358304276533	0.272427856950834	0.059681076523878	578.675	556.499	578.108247184	202	0	0.226654377502187	-0.295926548960442	0.295926548960442	0.226654377502187	0.658536585365854	1.09756097560976	1.58536585365854	32.1675970911753	9.97607173482809	2.29016918085328	-2.06496838679257	2.45818797894327	-2.17605624979567	7.40457755095388	-0.102944222978989	1.56291180553081	1808.75473356107	28.7690094667557	21.6588715100067	23.2918646718622	20.0115703506971	12.399977659941	14.0329708217965	8.73455109406567	11.0342109225878	6.10824340335418	8.67663197115892	4.13121771192749	6.8547737848387	-5.06	2758666636.36019	27.5047532390223	12.4139974256697	5.78686952034865	242.596401390605	0	0	23.9956910518005	11.5664898927299	0	0	30.0297315305081	0	10.2028150514794	22.6735717558695	66.7300377530777	42.3161084569311	10.9496757061618	25.1426825552431	19.1781487362873	79.0103650827052	0	0	10.2028150514794	6.92373719969062	10.8515827942208	106.313251906024	0	11.126902983394	10.8515827942208	11.3747725493671	0	22.6735717558695	35.5621809445304	9.58907436814364	6.92373719969062	24.9068202472432	101.198321078404	0	20.5267428163322	0	117.06	11.5664898927299	19.1781487362873	0	11.4233700055414	54.228130799361	5.563451491697	22.6735717558695	55.4546737473835	42.4645694792313	21.0543978457002	0	0.704248273638606	2.35899876179683	51.4814381262982	8.81222031490322	8.17361174118179	-1.0614922590411	27.2406983240102	0.847605389421837	1.77600466112371	0	0.032258064516129	41	2	8	0	0	0	3	2	5	10	2	10	11	0	0	0	5	6.63762	165.6634	4.85855022659953
CHEMBL3775756	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)c(F)c1	14.6918511696098	-1.05537846620052	14.6918511696098	0.03503651135436	0.385109882641781	464.407	449.287	464.12085838	170	0	0.277645359450693	-0.453453113237698	0.453453113237698	0.277645359450693	1	1.85294117647059	2.64705882352941	19.1599680536931	10.2180579146344	2.1903636325564	-2.09761827785307	2.3081610961032	-2.14102215654686	6.03183427902903	0.101678194458553	1.34299777052516	1545.30342585502	23.8192619984499	17.5127470738515	17.5127470738515	16.4018872409643	9.99070503983299	9.99070503983299	7.28410306437577	7.28410306437577	5.0872432584317	5.0872432584317	3.39565303585884	3.39565303585884	-4.67	76991987.8654994	21.1901770168016	8.35356732472102	3.83054099937026	189.559913628428	15.0376300787536	11.3966890540516	28.89510235127	0	5.90717972935151	0	4.79453718407182	22.8370265991169	0	5.09868180830104	5.21338509565487	43.3219396104603	30.2138075548329	16.7675384839968	22.7026452808963	22.6279674392676	0	24.9618268809955	0	6.92373719969062	5.31678860400633	89.7641422037537	0	17.1864099412514	10.0536515578064	18.858631417708	11.4990236665678	0	30.869006610347	0	24.3753997228283	16.1823931737687	60.924623690919	0	16.7207877099161	0	97.72	23.3588422524892	17.9657823270963	0	28.5121403723479	16.7829132685164	18.1991012053848	29.0777477121431	25.2533149082269	0	25.5968125498566	4.73686295380005	48.3270774906544	0	19.7806762671538	10.8864781599642	1.19825176670883	-3.01650815255939	10.5413848702024	3.2368418541122	1.5457977437636	0	0.043478260869565	34	2	8	0	0	0	2	3	5	6	2	11	5	0	0	0	5	4.91392	116.5329	5.18442225167573
CHEMBL3774523	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)cc1	14.689536354795	-0.652790353632012	14.689536354795	0.000124018998478	0.40517300484496	446.417	430.289	446.130280192	164	0	0.277645359383356	-0.453453113237698	0.453453113237698	0.277645359383356	1.06060606060606	1.87878787878788	2.66666666666667	19.1435921965262	10.2199212126943	2.18389160648269	-2.09735779981911	2.30774386166434	-2.14063370105345	6.0318185421928	0.101678618444278	1.33790323760661	1476.39172289056	22.9490185104468	17.2121328700319	17.2121328700319	15.9912036384414	9.88505613666171	9.88505613666171	7.16210812597894	7.16210812597894	5.01068519496794	5.01068519496794	3.36115658856883	3.36115658856883	-4.6	52676753.4056768	20.3109129705838	8.15206611570248	3.89133126117162	185.394378225502	15.0376300787536	17.2139098950975	17.2606606691783	0	5.90717972935151	0	4.79453718407182	18.446611551442	0	5.09868180830104	5.21338509565487	55.4546737473835	24.1474404863713	16.7675384839968	18.3122302332215	22.6279674392676	0	24.9618268809955	0	6.92373719969062	5.31678860400633	90.0132884311694	0	17.1864099412514	10.0536515578064	14.4682163700332	11.4990236665678	0	30.869006610347	0	18.5581788817824	16.1823931737687	66.9909907593807	0	16.7207877099161	0	97.72	11.7244005703974	13.5753672794215	0	22.9480469438618	28.1642275380484	6.06636706846161	41.0800053459148	31.45015847984	0	25.5968125498566	4.73686295380005	34.9763026461801	0	19.8179142151652	11.1907662756734	1.91946376889351	-1.14576904496988	13.1420018758601	3.27366613243464	1.65898746409617	0	0.043478260869565	33	2	8	0	0	0	2	3	5	6	2	10	5	0	0	0	5	4.77482	116.5749	5.36151074304536
CHEMBL3774790	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccccc1	14.6875639682072	-0.617629823279174	14.6875639682072	0.030464557580775	0.425173618829093	428.427	411.291	428.139702004	158	0	0.277645359383113	-0.453453113237698	0.453453113237698	0.277645359383113	1.09375	1.9375	2.75	19.142261809138	10.2209536407528	2.18182558846095	-2.09722905864615	2.30751425572994	-2.14049805719488	6.03180767953242	0.101679497608326	1.34419899462195	1427.2494594354	22.0787750224437	16.9115186662123	16.9115186662123	15.597356788324	9.78539029763414	9.78539029763414	7.02124050493257	7.02124050493257	4.94025259285376	4.94025259285376	3.3480598139131	3.3480598139131	-4.53	37195205.0186498	19.4344858758055	7.95181900399308	3.55805127026304	181.228842822575	15.0376300787536	11.3966890540516	17.2606606691783	0	5.90717972935151	0	4.79453718407182	14.0561965037672	0	5.09868180830104	23.4124863010397	43.3219396104603	24.1474404863713	16.7675384839968	13.9218151855467	22.6279674392676	0	24.9618268809955	0	6.92373719969062	5.31678860400633	90.2624346585851	0	17.1864099412514	10.0536515578064	10.0778013223584	11.4990236665678	0	30.869006610347	0	12.7409580407365	16.1823931737687	73.0573578278423	0	16.7207877099161	0	97.72	11.7244005703974	9.18495223174664	0	17.1308261028159	17.0906170489001	11.0736104891484	12.1327341369232	42.1983284834468	30.331835342308	25.5968125498566	4.73686295380005	21.9833087246368	0	19.8508272482352	11.4263674501937	2.43151400958762	-0.600127355498581	17.0222189060579	3.30662294044627	1.74593474300774	0	0.043478260869565	32	2	8	0	0	0	2	3	5	6	2	9	5	0	0	0	5	4.63572	116.6169	5.63078414258986
CHEMBL3775013	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccccc1F	14.6903187891438	-0.666638087741984	14.6903187891438	0.008682119197541	0.40517300484496	446.417	430.289	446.130280192	164	0	0.277645377352569	-0.453453113237698	0.453453113237698	0.277645377352569	1.06060606060606	1.90909090909091	2.72727272727273	19.1436318446378	10.2187919327482	2.1944657803465	-2.09780157372117	2.30805769325316	-2.14180627487626	6.03184881229963	0.101677952188768	1.35168369256943	1493.64172289056	22.9490185104468	17.2121328700319	17.2121328700319	16.008040390847	9.89103920080542	9.89103920080542	7.13710290050255	7.13710290050255	5.0201287294116	5.0201287294116	3.38593162422981	3.38593162422981	-4.6	53367152.8053039	20.3109129705838	8.15206611570248	3.77838138230567	185.394378225502	15.0376300787536	22.9012961697811	17.2606606691783	0	5.90717972935151	0	4.79453718407182	18.446611551442	0	5.09868180830104	17.3461192325781	43.3219396104603	24.1474404863713	11.0801522093133	18.3122302332215	22.6279674392676	0	24.9618268809955	0	6.92373719969062	5.31678860400633	90.0132884311694	0	17.1864099412514	10.0536515578064	14.4682163700332	11.4990236665678	0	30.869006610347	0	18.5581788817824	16.1823931737687	66.9909907593807	0	16.7207877099161	0	97.72	17.5416214114433	13.5753672794215	0	22.8182123774995	22.4768412633649	6.06636706846161	28.9472712089916	43.5828926167632	0	25.5968125498566	4.73686295380005	35.6946830220965	0	19.8082769560596	11.0160629811839	1.31981197769462	-1.33955617861097	13.476245405649	3.26520775958634	1.59260140967441	0	0.043478260869565	33	2	8	0	0	0	2	3	5	6	2	10	5	0	0	0	5	4.77482	116.5749	5.48945498979339
CHEMBL3775785	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(Cl)c(C(F)(F)F)c1	13.2182743940216	-4.63621195667228	13.2182743940216	0.036601147920141	0.29337665009248	512.879	496.751	512.097536092	182	0	0.417419788628681	-0.456543499522267	0.456543499522267	0.417419788628681	1.11111111111111	1.88888888888889	2.63888888888889	35.4956925088931	10.1567977645617	2.33493916931955	-2.11272018362775	2.35718960378584	-2.13965102392455	6.31052752434704	-0.137038115931326	1.31809077645634	1577.33229181043	25.4490185104468	18.4680618160504	19.2239907620688	17.2025285038466	10.5130206096709	10.8909850826802	7.72677592966478	8.13397605640538	5.36973304586998	5.69932126691003	3.59455443473208	3.8192458432688	-4.38	164954732.193281	23.366001921209	9.00475504202599	4.47643916523693	206.228121969706	15.0376300787536	17.1462008873355	5.69392799484846	0	5.90717972935151	6.17629851744348	4.79453718407182	9.66578145609239	13.1712451430245	5.09868180830104	16.8143249858874	61.5210408158451	18.0810734179097	27.3536232894351	22.7026452808963	34.2289073295001	0	24.9618268809955	0	13.1000357171341	5.31678860400633	88.9649315545159	0	17.1864099412514	10.0536515578064	18.858631417708	11.4990236665678	11.6009398902325	30.869006610347	6.17629851744348	6.92373719969062	21.7458446654657	66.9909907593807	5.02263331374133	16.7207877099161	0	97.72	22.6695630522333	17.9657823270963	0	17.0752422643805	22.8335871620191	22.2007612865332	12.9901042681522	42.7255224855342	6.06636706846161	25.5968125498566	16.3378028440326	46.72160794287	5.68833197694063	20.0104585909405	10.7978790398	0.460258991328123	0.605349580415429	13.6163109778318	-1.23768513111614	1.53193247543404	0	0.083333333333333	36	2	8	0	0	0	2	3	5	6	2	12	5	0	0	0	5	6.16882	126.6709	4.96177736163128
CHEMBL3774740	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)c(Cl)c1	13.4407743940216	-0.537012626191551	13.4407743940216	0.041929583433458	0.369623811486792	462.872	446.744	462.100729652	164	0	0.277643762727497	-0.456543499522267	0.456543499522267	0.277643762727497	1.15151515151515	1.96969696969697	2.75757575757576	35.4956923892814	10.2261006454456	2.18057083620485	-2.08536813539176	2.28756284920367	-2.13770258033339	6.30449484761716	0.101680233344186	1.30659266514698	1478.39172289056	22.9490185104468	17.2121328700319	17.9680618160504	15.9912036384414	9.88505613666171	10.2630206096709	7.16327935669504	7.57047948343564	5.01757305522325	5.30721951688781	3.34910297459051	3.52388613590768	-4.24	53444210.5163482	20.6509492352716	8.36111671840647	4.01203196502971	191.532109049457	15.0376300787536	22.9634217283814	5.69392799484846	0	5.90717972935151	0	4.79453718407182	14.0561965037672	0	5.09868180830104	16.8143249858874	61.5210408158451	18.0810734179097	21.7901717977381	13.9218151855467	34.2289073295001	0	24.9618268809955	0	6.92373719969062	5.31678860400633	89.2187009038648	0	17.1864099412514	10.0536515578064	10.0778013223584	11.4990236665678	11.6009398902325	30.869006610347	0	12.7409580407365	16.1823931737687	66.9909907593807	5.02263331374133	16.7207877099161	0	97.72	11.7244005703974	9.18495223174664	0	10.7165613085898	28.5677242107834	11.0334014352325	22.88090414053	49.6492596852248	6.06636706846161	25.5968125498566	16.3378028440326	20.8132085627382	5.84866871345177	20.0142986898883	11.5847418933122	2.43119724319281	0.316668602929395	14.7791942152845	3.4624379597779	1.69402856386942	0	0.043478260869565	33	2	8	0	0	0	2	3	5	6	2	10	5	0	0	0	5	5.28912	121.6269	4.89997426989214
CHEMBL3775300	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)cc1	13.160681801429	-0.395652758603696	13.160681801429	0.181747302571166	0.425173618829093	428.427	411.291	428.139702004	158	0	0.277643762693754	-0.456543499522267	0.456543499522267	0.277643762693754	1.0625	1.84375	2.625	19.1421463507105	10.2269012139069	2.17470967049146	-2.08451787604218	2.2860622055244	-2.13755154919402	6.0316021752159	0.101680259993522	1.29992236150729	1406.9994594354	22.0787750224437	16.9115186662123	16.9115186662123	15.5805200359184	9.77940723349043	9.77940723349043	7.0412844182982	7.0412844182982	4.94101499175949	4.94101499175949	3.3146065273005	3.3146065273005	-4.53	36564952.6237199	19.4344858758055	7.95181900399308	3.669285825801	181.228842822575	15.0376300787536	22.9634217283814	5.69392799484846	0	5.90717972935151	0	4.79453718407182	14.0561965037672	0	5.09868180830104	5.21338509565487	67.5874078843067	18.0810734179097	16.7675384839968	13.9218151855467	22.6279674392676	0	24.9618268809955	0	6.92373719969062	5.31678860400633	90.2624346585851	0	17.1864099412514	10.0536515578064	10.0778013223584	11.4990236665678	0	30.869006610347	0	12.7409580407365	16.1823931737687	73.0573578278423	0	16.7207877099161	0	97.72	5.90717972935151	9.18495223174664	0	11.5111488358944	28.5677242107834	11.0334014352325	16.8145370720684	61.781993822148	6.06636706846161	25.5968125498566	4.73686295380005	20.5978726085011	0	19.9795201769944	11.6803678755727	2.66961866727261	0.557644801977939	16.4799861998323	3.47380313167878	1.72785320483692	0	0.043478260869565	32	2	8	0	0	0	2	3	5	6	2	9	5	0	0	0	5	4.63572	116.6169	5.46218090492673
CHEMBL3775550	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccccc1	12.7037583014662	-0.322671791525507	12.7037583014662	0.273902914816064	0.444668408109408	410.437	392.293	410.149123816	152	0	0.277643762693511	-0.456543499522267	0.456543499522267	0.277643762693511	1.03225806451613	1.83870967741935	2.64516129032258	16.4809995112927	10.2284713752168	2.17230087821213	-2.08429241981589	2.28580104629834	-2.13740499225688	6.03159139525335	0.101681137455358	1.30457228439462	1356.13920204968	21.2085315344407	16.6109044623927	16.6109044623927	15.1866731858011	9.67974139446286	9.67974139446286	6.90041679725184	6.90041679725184	4.8705823896453	4.8705823896453	3.30150975264477	3.30150975264477	-4.46	25818395.1457542	18.5611396778957	7.75299643575025	3.61841234248392	177.063307419649	15.0376300787536	17.1462008873355	5.69392799484846	0	5.90717972935151	0	4.79453718407182	9.66578145609239	0	5.09868180830104	23.4124863010397	55.4546737473835	18.0810734179097	16.7675384839968	9.53140013787187	22.6279674392676	0	24.9618268809955	0	6.92373719969062	5.31678860400633	90.5115808860008	0	17.1864099412514	10.0536515578064	5.68738627468356	11.4990236665678	0	30.869006610347	0	6.92373719969062	16.1823931737687	79.1237248963039	0	16.7207877099161	0	97.72	0	4.79453718407182	0	11.6011077242	22.8803379360998	16.7207877099161	0	35.1441147806047	55.585150250535	25.5968125498566	4.73686295380005	7.60882346013333	0	20.0124332100644	11.9159690500929	3.18166890796673	1.03296543074356	20.4265795175601	3.50675993969041	1.81480048374848	0	0.043478260869565	31	2	8	0	0	0	2	3	5	6	2	8	5	0	0	0	5	4.49662	116.6589	5.13906337929991
CHEMBL3775137	Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccccc1F	14.0681400226695	-0.449852653638616	14.0681400226695	0.111310322223472	0.425173618829093	428.427	411.291	428.139702004	158	0	0.277643780662967	-0.456543499522267	0.456543499522267	0.277643780662967	1.09375	1.90625	2.71875	19.1422155255911	10.2252975366734	2.18713056313492	-2.08530014995802	2.28644709539428	-2.13881236229381	6.03163238405538	0.101679594203134	1.31366746461952	1424.2494594354	22.0787750224437	16.9115186662123	16.9115186662123	15.597356788324	9.78539029763414	9.78539029763414	7.01627919282182	7.01627919282182	4.95045852620315	4.95045852620315	3.33938156296149	3.33938156296149	-4.53	37044218.0932365	19.4344858758055	7.95181900399308	3.55805127026304	181.228842822575	15.0376300787536	28.650808003065	5.69392799484846	0	5.90717972935151	0	4.79453718407182	14.0561965037672	0	5.09868180830104	17.3461192325781	55.4546737473835	18.0810734179097	11.0801522093133	13.9218151855467	22.6279674392676	0	24.9618268809955	0	6.92373719969062	5.31678860400633	90.2624346585851	0	17.1864099412514	10.0536515578064	10.0778013223584	11.4990236665678	0	30.869006610347	0	12.7409580407365	16.1823931737687	73.0573578278423	0	16.7207877099161	0	97.72	11.7244005703974	9.18495223174664	0	11.381314269532	22.8803379360998	11.0334014352325	10.7481700036068	67.8483608906096	6.06636706846161	25.5968125498566	4.73686295380005	21.3146881157197	0	19.9698829178887	11.5056645810831	2.06996687607372	0.391553136556788	16.788099130099	3.46534475883049	1.66146715041515	0	0.043478260869565	32	2	8	0	0	0	2	3	5	6	2	9	5	0	0	0	5	4.63572	116.6169	5.46218090492673
CHEMBL1821758	Cc1c(C(=O)c2ccccc2)oc2ccc(NC(=O)c3ccc(F)cc3)cc12	13.0164600358678	-0.400366525040827	13.0164600358678	0.188705781531566	0.489766605106573	373.383	357.255	373.111421592	138	0	0.255161460502714	-0.452281873212926	0.452281873212926	0.255161460502714	0.892857142857143	1.60714285714286	2.32142857142857	19.1421446671726	10.0458925315622	2.19229395293842	-2.051233290556	2.29288576623658	-2.11162977235042	6.10820822988994	0.100639339279109	1.64013017755865	1177.93448450591	19.6729976285079	15.0309125746763	15.0309125746763	13.5248771432526	8.7255634967138	8.7255634967138	6.42329154352517	6.42329154352517	4.54266843985996	4.54266843985996	3.04040241104833	3.04040241104833	-3.73	3362844.75153447	17.6722671060652	7.1166164169112	3.29819453452661	160.154853457249	9.73393954105968	11.4002409826881	5.76024741887444	5.78324494636494	5.90717972935151	0	9.58907436814364	4.39041504767482	0	0	30.331835342308	49.3883066789219	27.7639649642393	0	18.3966403528718	28.347055306507	0	0	0	6.92373719969062	5.31678860400633	101.064227556551	0	0	5.31678860400633	10.0778013223584	0	0	11.6904246757164	0	12.7409580407365	32.0396762621091	77.2135557585927	0	10.969244356107	0	59.31	5.8172208410459	13.9794894158185	0	17.4506720945909	27.9607608914168	5.3862242144648	24.2654682738464	42.4645694792313	12.9901042681522	5.31678860400633	4.41715093705335	18.7853563544962	0	25.0515752262259	3.52569559749213	2.73850065057628	-0.654540376261242	19.4070031535937	0	1.81307606054359	0	0.043478260869565	28	1	4	0	0	0	3	1	4	3	1	5	4	0	0	0	4	5.36362	105.1787	4.86966623150499
CHEMBL1824794	Cc1c(C(=O)c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12	13.0577015324664	-3.87831309524243	13.0577015324664	0.05291026920179	0.475222365109863	409.438	393.31	409.078407212	146	0	0.261392744551855	-0.452281867971956	0.452281867971956	0.261392744551855	0.96551724137931	1.6551724137931	2.3448275862069	32.2332719245054	10.0477097675528	2.20246865172223	-2.07803788806096	2.29927916171146	-2.12341178596619	7.92331488161912	0.100995609491522	1.68734465637175	1310.44846487852	20.5956473593183	15.3474091556041	16.1639057365318	13.8481737754539	8.76302097527907	10.2461842228735	6.52169338440318	8.2040956258127	4.5545439553474	5.95174292185672	3.04943369483357	4.09894074099995	-3.45	4428848.55266183	18.8921624887668	7.17888507212239	3.64158783904507	166.389165135223	4.41715093705335	11.4002409826881	5.76024741887444	5.78324494636494	10.0232911534076	0	9.51663204852391	12.8082120320038	0	0	30.331835342308	49.3883066789219	22.2005134725423	4.89548347551778	22.0199001531289	32.4631667305631	0	0	0	11.8192206752084	4.72209486445209	95.5007760648537	0	0	4.72209486445209	10.0778013223584	0	0	14.2010419306939	10.0232911534076	12.7409580407365	21.6816875863403	82.1090392341105	0	10.969244356107	0	76.38	15.8405119944535	17.6027492160756	0	16.4389758407572	27.7835336141846	12.1327341369232	12.1327341369232	49.3883066789219	6.06636706846161	4.72209486445209	4.41715093705335	46.2963844307044	0	12.6742032008483	0.628321523053666	1.91622384494814	-0.548621508197487	18.0782110875595	0	1.75025718299257	-3.87831309524243	0.045454545454546	29	1	5	0	0	0	3	1	4	4	1	7	5	0	0	0	4	4.91212	108.034	4.41793663708829
CHEMBL1824797	Cc1c(C(=O)c2ccccc2)oc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12	13.0364666496244	-3.89659617740831	13.0364666496244	0.011051009910137	0.475222365109863	409.438	393.31	409.078407212	146	0	0.261415685499574	-0.452283117527046	0.452283117527046	0.261415685499574	0.96551724137931	1.6551724137931	2.3448275862069	32.233271932756	10.0505708124806	2.21545163285816	-2.07762641513247	2.29553202570279	-2.12346987844753	7.92341117921776	0.100995214759603	1.71509834144017	1310.44846487852	20.5956473593183	15.3474091556041	16.1639057365318	13.8481737754539	8.76302097527907	10.2461842228735	6.52169338440318	8.2040956258127	4.55659268838693	5.93556002160606	3.03639341895534	4.12082414732933	-3.45	4478672.11543945	18.8921624887668	7.17888507212239	3.64158783904507	166.389165135223	4.41715093705335	11.4002409826881	5.76024741887444	5.78324494636494	10.0232911534076	0	9.51663204852391	12.8082120320038	0	0	30.331835342308	49.3883066789219	22.2005134725423	4.89548347551778	22.0199001531289	32.4631667305631	0	0	0	11.8192206752084	4.72209486445209	95.5007760648537	0	0	4.72209486445209	10.0778013223584	0	0	14.2010419306939	10.0232911534076	12.7409580407365	21.6816875863403	82.1090392341105	0	10.969244356107	0	76.38	15.8405119944535	17.6027492160756	0	22.1263621154407	22.096147339501	0	42.4645694792313	31.1892054735371	6.06636706846161	4.72209486445209	4.41715093705335	46.5560001780649	0	12.7433567381907	0.533576152683296	1.71391950870596	-0.556122072466405	18.1084382322457	0	1.71409410665092	-3.89659617740831	0.045454545454546	29	1	5	0	0	0	3	1	4	4	1	7	5	0	0	0	4	4.91212	108.034	4.65560772631489
CHEMBL2298717	Cc1c(C(N)=O)sc2nc(C)n(/N=c3\scc(-c4ccccc4)n3Cc3ccccc3)c(=O)c12	13.4359489868797	-0.56249587036217	13.4359489868797	0.315118312757201	0.404028763099598	487.61	466.442	487.113666912	170	0	0.282819944993196	-0.364890063088735	0.364890063088735	0.282819944993196	1.05882352941176	1.73529411764706	2.41176470588235	32.1346750271209	10.1403167399294	2.19229799316725	-2.09926716101697	2.26696595817369	-2.25570984463643	7.20199752138683	0.100342079314421	1.74027583372885	1644.20769476934	23.8192619984499	18.5571575553173	20.1901507171728	16.4355607457755	10.5900692016507	12.2862185938333	7.81784837864065	9.65347203786457	5.56437475307233	7.61859620566243	3.882317755821	5.85092586991905	-3.82	77719714.0797274	21.9961004231547	8.84640263597008	3.88736287952128	202.632125587059	10.3007671249535	10.6548009176205	0	4.80140265346207	11.4664466244035	0	9.58907436814364	4.98397852094721	4.67610244089541	27.7749792816092	60.6636706846161	30.5378288744722	5.38006277046592	22.5020558089271	4.79453718407182	38.7973721193063	0	14.227180609634	10.8350750029019	20.3922308052938	0	103.027394862763	0	11.2573794865455	16.0943370256763	0	0	22.6735717558695	20.1343603389855	6.54475640591258	13.8474743993812	26.622991859167	75.9396781648936	0	21.4740001206308	0	95.27	5.90717972935151	9.58907436814364	0	5.55926689505201	37.8277828768582	28.1576168561772	16.0128883188302	13.8474743993812	41.7782651812356	33.816546442585	10.8350750029019	3.4123519515831	2.59788062585994	31.2803114705823	7.16292937838843	8.91332699581024	-0.122039731116348	20.2069554722351	0	4.0482838366573	0	0.12	34	2	7	0	0	0	2	3	5	8	1	9	5	0	0	0	5	4.11604	136.1219	5.66756154008439
CHEMBL4248105	Cc1c(C2CC(c3ccncc3)=NO2)c2ccccc2n1Cc1ccc(Cl)cc1	6.05539151920596	-0.088395271688923	6.05539151920596	0.088395271688923	0.42594145428042	401.897	381.737	401.12948994	144	0	0.160106162347215	-0.38685454441085	0.38685454441085	0.160106162347215	1.03448275862069	1.79310344827586	2.58620689655172	35.4956918072837	9.98521987401631	2.2898357127572	-2.11514847204735	2.37819380231577	-2.05390362459079	6.30093100334041	0.08613762063877	1.51895165338015	1196.26812255691	19.7943179720676	16.0476206118112	16.8035495578297	14.2035099382067	9.65746923783334	10.0354337108426	7.30089076111334	7.73732654158532	5.53802904946981	5.79000536480929	4.08731587102142	4.21330402869116	-3.11	9616694.23190778	17.9527099185247	7.37438885486049	3.2972607473174	173.951087812097	9.40468823152799	0	6.1039663877483	0	0	0	4.98397852094721	0	0	0	47.0884879592911	42.8190240336957	58.1056543961296	5.7116850027707	4.83758858373663	28.2155498250843	0	9.55107816873857	5.15571272675054	25.9932816162775	0	100.464273611523	0	0	0	0	0	11.6009398902325	15.2627631715093	11.3823449896492	6.92373719969062	34.9090704806138	78.2130705545928	5.02263331374133	10.9029249320811	0	39.41	0	0	0	6.1039663877483	0	29.2633478370476	27.7237559103235	12.3936871432262	24.2654682738464	58.0287305059494	16.4385284739692	2.34890400604686	6.05539151920596	10.0012349392659	6.35070814457592	6.85913421857105	0	20.4770006970724	4.23367138236276	2.95173287067692	0	0.166666666666667	29	0	4	0	1	1	2	2	4	4	0	5	4	0	0	0	5	5.91212	116.446	4.95078197732982
CHEMBL3747524	Cc1c(CC(=O)NCCN(C)C)c2cc(NC(=O)c3ccccc3)ccc2n1C(=O)c1ccc(Br)cc1	13.5580851063806	-0.231461152399172	13.5580851063806	0.117524567116919	0.321672633411574	561.48	532.248	560.142302888	190	0	0.262091289540099	-0.354529492179229	0.354529492179229	0.262091289540099	0.918918918918919	1.62162162162162	2.2972972972973	79.9187313910039	10.0652548896443	2.2196116623198	-2.10662745000461	2.30225298403944	-2.3197249418005	9.10300213251201	-0.1199717170234	1.72323626386414	1443.79568137241	26.5263687796364	21.0466601092359	22.6326566483506	17.7400911984159	11.9635748735284	12.7565731430857	9.09350282071877	10.0091783495105	6.14135015916875	6.67001567220698	4.20222798320132	4.46656073972043	-3.75	186012289.300994	26.316920332937	11.5360511435178	6.15376519959859	224.142538943731	15.5334869388631	0	0	5.90717972935151	11.814359458703	0	18.9507112000068	0	0	0	34.1290451033342	81.1798362728965	45.4566737950484	11.9375223405423	14.3836115522155	50.2417942927685	0	14.7837979826482	0	13.3445588226166	32.5016453811859	99.6534068073112	0	0	10.6335772080127	5.68738627468356	0	15.9299438979493	54.3734053438759	11.2153588069978	6.92373719969062	31.9733568380831	77.2691243373717	0	10.9029249320811	0	83.44	0	14.3836115522155	0	24.1423608109805	34.5696743764548	21.9671516279068	0	34.8989349900994	68.3835603751268	26.563521105962	0	2.52416113298455	3.41007538055656	41.1160756392559	6.62533701924332	3.7850164245573	-0.542431588004798	21.5503621111223	0.117524567116919	3.10252290956947	3.89468973693176	0.206896551724138	37	2	7	0	0	0	3	1	4	5	2	8	8	0	0	0	4	4.87332	150.2084	4.88107424717422
CHEMBL4079799	Cc1c(CN(C)C)c2ccccc2n1Cc1ccc(/C=C/C(=O)NO)cc1	11.0791698179843	-0.539876094523079	11.0791698179843	0.539876094523079	0.399811403985639	363.461	338.261	363.19467704	140	0	0.266863337968828	-0.340123737867515	0.340123737867515	0.266863337968828	1.14814814814815	1.85185185185185	2.51851851851852	16.4667882845972	10.1147949365904	2.13917648948468	-2.11686051329806	2.27292094593381	-2.14278120740524	5.90378981121781	-0.123629102352697	1.89409721321807	969.136615402495	19.3885405781318	15.9376053312331	15.9376053312331	12.9904023006419	8.91833511946051	8.91833511946051	6.95600983021107	6.95600983021107	4.69367657937638	4.69367657937638	3.34816121520106	3.34816121520106	-2.89	1384011.58706822	18.8878862107271	8.20343085633025	4.27008523288554	159.038717853424	9.46700937864183	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	42.4645694792313	49.8518228154315	35.7623858455886	0	10.0017902088491	22.8861247682664	0	14.947105976763	0	20.0132500115158	14.0953439653544	76.9912391244662	0	0	5.4800965981212	0	0	0	34.676786098125	17.884049995897	6.92373719969062	22.3842824699395	54.6069566545268	0	16.9789450389149	0	57.5	5.90717972935151	4.79453718407182	0	0	0	18.6529643035221	33.7997760171574	11.5561167049551	12.1327341369232	66.8842929544565	5.20725302477729	2.35934441213482	0	13.2763651826522	9.83751165259365	7.58370421617106	-0.539876094523079	16.610924564581	2.96524166283185	3.88922449713488	4.18422657309021	0.227272727272727	27	2	5	0	0	0	2	1	3	4	2	5	6	0	0	0	3	3.57822	108.5732	5.68193666503724
CHEMBL4104052	Cc1c(CN(C)C)c2ccccc2n1S(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1	13.4256240517072	-3.80913067155875	13.4256240517072	0.154181337658521	0.368351764481076	413.499	390.315	413.140927216	152	0	0.267899274052105	-0.305054273113164	0.305054273113164	0.267899274052105	1.13793103448276	1.79310344827586	2.41379310344828	32.2333259781352	10.1211917396174	2.24358575162538	-2.12179441514478	2.30285867632464	-2.15934272265704	7.89769456966316	-0.123630843282115	2.08321368935761	1176.6066293848	21.1814337969452	16.4552434214381	17.2717400023659	13.7512559889038	8.96858562725072	10.4086489560514	6.96676267678067	8.75344824889813	4.61935060468184	6.43850903163948	3.29512571545908	4.87485234779288	-2.94	2869922.82687273	20.7855351911112	8.20037618971064	4.09294715999258	169.434551631442	4.89990973085048	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	30.331835342308	56.4211054606577	23.7009287220597	10.412184193134	18.419587193178	32.909415921674	0	14.3524122372088	0	18.363977081121	14.0953439653544	71.4277876327692	0	0	5.4800965981212	0	0	0	42.4998893428997	21.362584743392	6.92373719969062	16.8208309782425	59.5024401300445	0	16.9789450389149	0	91.64	15.9304708827591	13.2123341684008	0	4.89548347551778	23.3188366100743	17.0256958129957	27.6612567501154	12.1327341369232	50.1844591697419	0	5.20725302477729	28.2453147377714	0	13.2498702374519	9.43660772697382	4.44049767275122	-0.6624487539881	13.7031623763724	2.63301849578725	2.45090541487235	0.086405425340987	0.190476190476191	29	2	7	0	0	0	2	1	3	6	2	8	6	0	0	0	3	2.76692	112.055	6.15490195998574
CHEMBL4073888	Cc1c(CN(C)C)c2ccccc2n1S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1	13.52024281935	-3.86350786302175	13.52024281935	0.115104402872261	0.368351764481076	413.499	390.315	413.140927216	152	0	0.26792046762521	-0.305054273113164	0.305054273113164	0.26792046762521	1.17241379310345	1.89655172413793	2.58620689655172	32.2333259880479	10.1211917735261	2.24583704621774	-2.1238019837132	2.30452518867025	-2.16122188784211	7.89772396831604	-0.123630682556344	2.1610673709906	1193.8566293848	21.1814337969452	16.4552434214381	17.2717400023659	13.7512559889038	8.96858562725072	10.4086489560514	6.97021700047462	8.75690257259208	4.59734307650514	6.39826987017258	3.32288967526414	4.95814422720806	-2.94	2851815.29814428	20.7855351911112	8.20037618971064	4.09294715999258	169.434551631442	4.89990973085048	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	30.331835342308	56.4211054606577	23.7009287220597	10.412184193134	18.419587193178	32.909415921674	0	14.3524122372088	0	18.363977081121	14.0953439653544	71.4277876327692	0	0	5.4800965981212	0	0	0	42.4998893428997	21.362584743392	6.92373719969062	16.8208309782425	59.5024401300445	0	16.9789450389149	0	91.64	15.9304708827591	13.2123341684008	0	4.89548347551778	23.3188366100743	17.0256958129957	27.6612567501154	18.1991012053848	44.1180921012803	0	5.20725302477729	28.4198760707987	0	13.3145189116861	9.48854036809997	4.28219163176898	-0.695522677294031	13.7658884077	2.55545487948266	2.43019618543449	0.022189555656438	0.190476190476191	29	2	7	0	0	0	2	1	3	6	2	8	6	0	0	0	3	2.76692	112.055	5.77211329538633
CHEMBL3827639	Cc1c(OCC(=O)N2C(C)CCCC2C)ccc2c(=O)c3ccc(OCC(=O)N4C(C)CCCC4C)cc3oc12	13.2892063371138	-0.155985727369204	13.2892063371138	0.038111540946059	0.373210307108061	548.68	508.36	548.288637	214	0	0.26048388788513	-0.483634457557089	0.483634457557089	0.26048388788513	0.8	1.325	1.9	16.4873214296485	9.97395695587739	2.30040471856927	-2.38528642689966	2.30502444144788	-2.48844258742856	5.9229056117696	-0.139828989654279	1.34877170662057	1459.77252638686	28.5513128060188	24.1969236059821	24.1969236059821	19.1507748009388	14.5344469343378	14.5344469343378	11.5917956493987	11.5917956493987	8.68702717892536	8.68702717892536	6.51922194469117	6.51922194469117	-3.55	807779525.685607	27.9958049966309	11.513359926003	5.40483154504068	234.753110973005	23.6906963063544	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	0	97.4090840098556	35.7971818767505	10.7724484289296	23.4799512127971	33.7528481709171	0	9.79981946170096	0	97.310979052601	13.2137639290258	46.1186144099774	0	11.4990236665678	14.9025162995006	0	11.4990236665678	0	58.9953061660216	9.58907436814364	6.92373719969062	71.7833300280156	39.5435234634332	0	21.9384887122141	0	89.29	0	14.3836115522155	0	54.6242770962212	39.0009638704789	38.5249297375561	0	30.331835342308	16.7235566613916	27.6949487987625	13.8908768446534	18.0063471036906	0	42.9956518405118	0.874669131314638	1.27402779753634	0.883011686517365	9.21297431900816	6.25692703521041	9.99639108621063	0	0.53125	40	0	8	0	2	2	2	1	3	6	0	8	6	0	2	2	5	5.59122000000001	154.959	5.36957212497498
CHEMBL3828361	Cc1c(OCC(=O)N2CC(C)CC(C)C2)ccc2c(=O)c3ccc(OCC(=O)N4CC(C)CC(C)C4)cc3oc12	13.2677806312475	-0.155382727675296	13.2677806312475	0.039197281206216	0.402051952869634	548.68	508.36	548.288637	214	0	0.260022173334096	-0.483634843735562	0.483634843735562	0.260022173334096	0.8	1.325	1.9	16.4872407851585	9.917505568928	2.26762528852287	-2.34484839235674	2.30150180004685	-2.44151711900131	5.92268607051717	-0.136259983206947	1.31950987404994	1459.77252638686	28.5513128060188	24.1969236059821	24.1969236059821	19.0834277913164	14.399555601272	14.399555601272	12.2214199429093	12.2214199429093	8.16712629875071	8.16712629875071	6.46009938901688	6.46009938901688	-3.55	726891165.649236	27.9958049966309	11.513359926003	5.95565282838416	234.753110973005	23.6906963063544	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	27.6949487987625	67.7024729040347	37.8088441838089	10.7724484289296	23.4799512127971	33.7528481709171	0	9.79981946170096	23.6716241846456	47.4603292443051	39.3927895526761	46.1186144099774	0	11.4990236665678	14.9025162995006	0	11.4990236665678	0	61.0069684730801	9.58907436814364	30.5953613843362	46.1000435363115	39.5435234634332	0	21.9384887122141	0	89.29	0	14.3836115522155	0	30.4569137796294	62.6725880551245	39.0206688695023	0	30.331835342308	16.7235566613916	27.6949487987625	13.8908768446534	17.9375152684563	0	42.6141186172377	0.875909095557711	1.27701183151778	2.78111122017373	8.42197349880282	2.25322200115575	13.3391384670982	0	0.53125	40	0	8	0	2	2	2	1	3	6	0	8	6	0	2	2	5	5.02122000000001	154.767	5.20901152491118
CHEMBL3827540	Cc1c(OCC(=O)N2CC(C)OC(C)C2)ccc2c(=O)c3ccc(OCC(=O)N4CC(C)OC(C)C4)cc3oc12	13.2441119921943	-0.183160505453074	13.2441119921943	0.029702776837244	0.429073556400428	552.624	516.336	552.247166112	214	0	0.260184112157419	-0.483634816792167	0.483634816792167	0.260184112157419	0.8	1.325	1.9	16.509507466793	10.0808261289212	2.27213750262099	-2.34788866173296	2.29704849109695	-2.49147886699607	5.92269121119097	-0.145155442617876	1.31950987404994	1464.07558352293	28.5513128060188	23.5992066245367	23.5992066245367	19.0834277913164	13.7093714809986	13.7093714809986	10.8439629571082	10.8439629571082	7.2686264414192	7.2686264414192	5.49000705501269	5.49000705501269	-3.63	726891165.649236	27.9187469173705	11.4644116658553	5.92521356998735	232.250317203226	33.1644222139545	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	0	58.8841542722996	37.8088441838089	35.1883139799228	32.9536771203972	33.7528481709171	0	9.79981946170096	0	59.0345515494463	39.3927895526761	46.1186144099774	0	11.4990236665678	14.9025162995006	0	11.4990236665678	0	85.4228340240733	19.0628002757437	6.92373719969062	33.2584002904595	39.5435234634332	0	21.9384887122141	0	107.75	0	14.3836115522155	0	54.8727793306226	65.1799894941292	0	0	47.0553920036996	27.6949487987625	0	23.3646027522535	29.2048786544705	0	42.2046475090487	0.819182605264787	1.1449305984109	0.625957655769241	8.25787916415903	-0.121595429310648	11.3641192421875	0	0.5	40	0	10	0	2	2	2	1	3	8	0	10	6	0	2	2	5	3.28382	148.895	3.67060212063896
CHEMBL3828228	Cc1c(OCC(=O)N2CCN(C)CC2)ccc2c(=O)c3ccc(OCC(=O)N4CCN(C)CC4)cc3oc12	13.1899110547516	-0.162522327909302	13.1899110547516	0.064377395781094	0.450452861724465	522.602	488.33	522.247834808	202	0	0.260093313045913	-0.483634831866979	0.483634831866979	0.260093313045913	0.789473684210526	1.34210526315789	1.94736842105263	16.4872597595834	10.0809354745853	2.21389359289963	-2.31891542555511	2.29522078706712	-2.48086680293871	5.92262748986902	-0.135188039010702	1.31317166854156	1403.97149526411	26.8108258300126	22.1961632825966	22.1961632825966	18.2957340910817	12.9835064558698	12.9835064558698	10.1000108582551	10.1000108582551	7.43596176707023	7.43596176707023	4.83864981713595	4.83864981713595	-3.63	388418505.011258	25.9961088672772	11.0038721495615	5.4616787973699	220.813009855826	33.4905157680554	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	0	45.2845494388914	63.9878698074592	10.7724484289296	23.4799512127971	33.7528481709171	0	19.5996389234019	0	6.92373719969062	79.6671591416808	46.1186144099774	0	11.4990236665678	14.9025162995006	0	11.4990236665678	0	111.081157523786	9.58907436814364	6.92373719969062	5.563451491697	39.5435234634332	0	21.9384887122141	0	95.77	0	14.3836115522155	0	30.4569137796294	65.1799894941292	26.1790256236503	0	40.131654804009	21.019081165045	9.79981946170096	13.8908768446534	17.7565363124226	0	46.3204836701845	0.861309016611978	1.24281251454394	0.810511802949785	8.3474335139324	0	7.75095031137501	4.07662952464644	0.464285714285714	38	0	10	0	2	2	2	1	3	8	0	10	6	0	2	2	5	1.56022	143.871	4.04978123335814
CHEMBL3827159	Cc1c(OCC(=O)NC2CCCCC2C)ccc2c(=O)c3ccc(OCC(=O)NC4CCCCC4C)cc3oc12	13.2293511552031	-0.161566396592065	13.2293511552031	0.104099811903631	0.365127819324741	548.68	508.36	548.288637	214	0	0.257663131688334	-0.483643146856562	0.483643146856562	0.257663131688334	0.825	1.4	2.025	16.4868109197129	9.85779639186594	2.24075158634463	-2.29000464441148	2.30050200204056	-2.42653584723064	5.92258606687917	-0.124698471829997	1.27443854665566	1446.85021475729	28.2250393923857	23.7167099773553	23.7167099773553	19.2957340910817	14.6437541773262	14.6437541773262	11.6033814214484	11.6033814214484	8.65496374024005	8.65496374024005	6.11027757674684	6.11027757674684	-3.55	986449048.357865	27.9958049966309	12.3147517381222	6.26318982630727	234.333167999815	24.5244540526661	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	39.5307608910853	68.7083040575639	23.7135002184545	10.7724484289296	23.4799512127971	33.7528481709171	0	10.6335772080127	11.8358120923228	84.2214662407759	13.2137639290258	46.1186144099774	0	11.4990236665678	25.5360935075133	0	11.4990236665678	0	37.1118050460248	9.58907436814364	18.7595492920134	70.7774988744863	39.5435234634332	0	21.9384887122141	0	106.87	0	14.3836115522155	0	42.5405954379253	50.8367759628017	38.5249297375561	12.841643245852	30.331835342308	6.92373719969062	24.4810516073939	13.8908768446534	17.7635419906005	0	38.2759649964721	7.05073318726805	1.24187388824571	1.55860359705614	8.72853320476853	8.93381526583931	5.94693386974964	0	0.53125	40	2	8	2	0	2	2	1	3	6	2	8	8	2	0	2	5	5.40202000000001	154.8424	4.63264407897398
CHEMBL3827987	Cc1c(OCC(=O)NCC2CCCO2)ccc2c(=O)c3ccc(OCC(=O)NCC4CCCO4)cc3oc12	13.1234896576708	-0.251850668314509	13.1234896576708	0.054340911176565	0.387958693485464	524.57	492.314	524.215865984	202	0	0.257529703970666	-0.483643294523916	0.483643294523916	0.257529703970666	0.894736842105263	1.52631578947368	2.15789473684211	16.4993851096083	10.0810471882351	2.18483498242398	-2.13344660340758	2.29413334214521	-2.34617474152596	5.92240187613335	-0.123861855152326	1.2479070471275	1372.77173642392	26.4845524163796	21.3785060199038	21.3785060199038	18.4743668860358	13.0008982742579	13.0008982742579	9.61009556421441	9.61009556421441	6.84101982457514	6.84101982457514	4.72004800411366	4.72004800411366	-3.63	634107249.79961	25.9961088672772	11.8283165727754	6.08211449674743	219.100490001242	33.9981799602662	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	0	56.8724919652411	37.9330953010096	22.9803812044262	32.9536771203972	33.7528481709171	0	10.6335772080127	0	44.8149564668913	39.5170406698768	46.1186144099774	0	11.4990236665678	25.5360935075133	0	11.4990236665678	0	63.5393329040764	19.0628002757437	6.92373719969062	31.246737983401	39.5435234634332	0	21.9384887122141	0	125.33	0	14.3836115522155	0	42.664846555126	52.090476682304	38.8970504207299	0	37.2555725419987	0	10.6335772080127	23.3646027522535	28.4654548593741	0	37.4927677431498	6.43878842501439	1.11098258160755	0.349425805571066	8.15468748302907	3.99970591217461	3.82152052341278	0	0.464285714285714	38	2	10	0	2	2	2	1	3	8	2	10	10	0	2	2	5	2.60262	139.6844	4.46218090492673
CHEMBL3314944	Cc1c(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)ccc2c1[nH]c1cc(O)ccc12	13.3227331576953	-4.08272988053246	13.3227331576953	0.124783405761039	0.365125681065345	446.528	424.352	446.130028184	162	0	0.33934868232525	-0.507885378569645	0.507885378569645	0.33934868232525	0.875	1.59375	2.375	32.2399788693334	10.0888516126066	2.22456027464781	-2.16953782457406	2.35964601528295	-2.12326141681988	7.86964600400726	0.475783706644368	1.62817196061649	1618.27047455483	22.6205913857006	17.8782733139413	18.694769894869	15.2588573779768	10.1366404229119	11.5448887133757	8.0264389303118	9.54118029306977	5.77799440497142	7.07163998088747	4.20917205734606	5.40846443022246	-3.71	21205374.2301355	20.207097118758	7.17000254384435	3.13039255064593	185.339492594722	19.1735010792881	16.3945071420856	0	0	0	10.1181268590336	0	0	8.41779698432894	0	24.2654682738464	43.3219396104603	52.9574456580557	11.0334014352325	17.7074098118194	48.3838114268088	0	4.98397852094721	0	11.8192206752084	18.9952536962049	72.2934892447747	0	11.4990236665678	9.08299516350018	5.68738627468356	11.4990236665678	0	32.6036468654712	10.1181268590336	6.92373719969062	5.563451491697	71.6255212285955	0	32.5782982930917	0	82.63	10.1181268590336	13.5243243791696	0	16.3945071420856	10.9496757061618	32.8794603533105	0	36.3982024107697	56.2508262382035	4.98397852094721	4.18308543264971	32.2896668381923	0	5.33679197275788	13.0973015762756	3.1471755284394	0.41931007981912	19.3838695922635	0	1.81515122406987	-0.239266811817627	0.12	32	2	6	0	0	0	4	1	5	5	2	7	4	0	0	0	5	5.32202	128.2953	5.52287874528034
CHEMBL4086705	Cc1c2[nH]c3ccccc3c2cc[n+]1CC(=O)c1ccc2ccccc2c1.[Br-]	12.8871770282187	0	12.8871770282187	0	0.344332476044026	431.333	412.181	430.068075328	138	0	0.227051151108984	-1	1	0.227051151108984	0.892857142857143	1.64285714285714	2.5	79.9040004113294	10.0413367071435	2.18552460674552	-2.036431323641	2.25214193940436	-2.99600549422817	6.0703645695735	-0.687393510072669	1.92199793907061E-06	1336.80525565311	18.3801044096945	15.4460866396247	17.0320831787394	13.2035099382067	9.12045386735917	9.12045386735917	6.97341452751289	6.97341452751289	5.34540478564274	5.34540478564274	3.82209003911414	3.82209003911414	-2.98	3243028.24565735	18.38641462889	7.20894223439304	2.99775089941013	172.941321365004	21.9654293730735	5.51670071761626	6.19684357161308	18.021929347126	0	0	4.79453718407182	0	4.56709964779136	0	54.5973036161545	22.9051825658528	34.8427049063951	0	26.3430876839895	38.3615432394566	0	4.98397852094721	0	13.4684936056032	0	90.2506278796979	0	0	21.5485504999176	0	0	0	10.7672234673121	6.54475640591258	6.92373719969062	16.0519166706173	78.9932483931524	0	32.5782982930917	0	36.74	0	4.79453718407182	0	22.7646957984912	6.54475640591258	33.0632293507076	10.7724484289296	0	53.2285126986357	42.2395510629459	0	2.02305272108844	0	16.3789011681093	4.64780574361598	4.02259271748671	0.115105715125557	24.4119889247898	2.01080735071806	2.3897456590661	0	0.083333333333333	28	1	3	0	0	0	3	2	5	1	1	4	3	0	0	0	5	1.95712	109.0152	4.70996538863748
CHEMBL4095370	Cc1c2c(cc[n+]1CC(=O)c1ccc3ccccc3c1)c1ccccc1n2Cc1ccccc1.[Br-]	13.2665290815719	0	13.2665290815719	0	0.252181907768112	521.458	496.258	520.11502552	172	0	0.227051152162912	-1	1	0.227051152162912	0.771428571428571	1.48571428571429	2.31428571428571	79.9040005176276	10.0412153458464	2.21535883544029	-2.09233317133533	2.30190496550226	-2.99600685431254	6.08089645750131	-0.687435742833818	2.53499602623149E-06	1685.31756089482	23.0703388540064	19.4871583622594	21.0731549013741	16.6866731858011	11.6481322219922	11.6481322219922	8.86533020926777	8.86533020926777	6.77363071289974	6.77363071289974	5.01171626251117	5.01171626251117	-3.76	126027899.753334	23.0039703618193	9.47393033449107	4.14901873907878	214.57332917206	21.5485504999176	5.51670071761626	6.19684357161308	18.021929347126	0	0	4.79453718407182	0	4.56709964779136	0	84.9291389584626	28.4686340575498	41.3874613123077	0	26.3430876839895	38.3615432394566	0	4.56709964779136	0	20.0132500115158	0	126.145914713703	0	0	21.5485504999176	0	0	0	10.3503445941563	13.0895128118252	6.92373719969062	21.6153681623143	109.325083735461	0	32.5782982930917	0	25.88	0	4.79453718407182	0	22.7646957984912	6.54475640591258	28.5745843213876	27.3693013558591	0	36.3982024107697	88.9848178199642	0	4.46484651885446	0	13.2665290815719	4.70019981836561	5.48927412880956	0.11474402428046	35.3596518870023	2.05149896069539	3.21992224708692	0	0.096774193548387	35	0	3	0	0	0	4	2	6	2	0	4	5	0	0	0	6	3.47882	138.1985	4.8153085691824
CHEMBL4216804	Cc1c2ccc(N(C)c3ccnc(Nc4ccc(/C=C/C(=O)NO)cc4)n3)cc2nn1C	11.0777696366499	-0.584383565256319	11.0777696366499	0.46486943708715	0.243596618148112	429.484	406.3	429.191322976	162	0	0.266863338034432	-0.329236247495847	0.329236247495847	0.266863338034432	1.15625	1.9375	2.6875	16.4668029343578	10.1619877531281	2.10829398610293	-2.1853480680933	2.27247715227026	-2.14270729987542	5.90477983479807	-0.123629835699383	1.506410106682	1295.70134726765	22.6645614600706	17.9423828245495	17.9423828245495	15.4398920434251	9.93769775518845	9.93769775518845	7.26432835809522	7.26432835809522	5.19025200343504	5.19025200343504	3.27258273491987	3.27258273491987	-4.24	21127325.8723368	21.0096596833406	8.86334533658212	4.42207355078502	184.543187525547	10.2166983348568	5.81786277783503	0	5.94833928098649	5.90717972935151	0	14.6835931439943	10.4640751190684	10.0826603292482	0	12.1327341369232	54.9614112089912	48.8231324024817	5.51670071761626	10.0017902088491	46.0270993764551	0	25.2285383834618	7.04767198267719	6.92373719969062	17.264370317534	72.0611797126853	0	0	15.696794932978	23.1409746081887	0	0	37.9105465221466	11.842209166749	6.92373719969062	11.2573794865455	60.8038002261398	0	16.9789450389149	0	108.2	5.90717972935151	4.79453718407182	0	0	5.94833928098649	39.3529397458287	6.07602010683388	17.7529602765682	60.0752590421197	39.4398987908156	5.20725302477729	1.87858695086091	0	21.9933100153727	17.410614637697	6.21109765849379	0.620367752883347	15.396651032019	4.54665154395974	2.05135190221935	3.8913685064942	0.130434782608696	32	3	9	0	0	0	2	2	4	8	3	9	6	0	0	0	4	3.70182	124.2339	5.79588001734408
CHEMBL4212117	Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)NCCCCCCC(=O)NO)cc4)n3)cc2nn1C	12.439166892627	-0.373443027678179	12.439166892627	0.137824985100903	0.120393973782753	530.633	496.361	530.275386948	204	0	0.250780627480893	-0.352040036825835	0.352040036825835	0.250780627480893	1.02564102564103	1.7948717948718	2.56410256410256	16.4669515191779	10.1248289850567	2.11526089741915	-2.18555357337731	2.27289614902271	-2.23915845616381	5.94146687230255	-0.128819105860445	1.29162347396314	1434.77979279128	27.777445635193	22.4385712637534	22.4385712637534	18.8505756459481	12.938245079084	12.938245079084	9.3653767940239	9.3653767940239	6.63017895330016	6.63017895330016	4.21476810322593	4.21476810322593	-4.51	587483485.997744	27.5227996419211	12.8310271725818	7.07955787422493	226.768885413366	15.5334869388631	5.81786277783503	0	11.855519010338	5.90717972935151	0	19.4781303280661	10.4640751190684	10.0826603292482	0	12.841643245852	68.2963169932355	61.2761418161834	5.51670071761626	14.7963273929209	45.8582589989727	0	30.5453269874682	7.04767198267719	39.0278453143207	23.8091267234466	65.9851596058514	0	0	21.0135835369843	23.1409746081887	0	0	50.3624826574107	11.842209166749	6.92373719969062	48.1560247852473	54.727780119306	0	10.9029249320811	0	137.3	0	9.58907436814364	0	11.814359458703	30.8981904244481	53.0519531229097	0	23.8096743066575	47.9425249051965	44.756687394822	5.20725302477729	1.87824300440182	0	34.3957540558261	20.2974623095975	5.97634177348424	0.664605899623193	15.1572117568414	5.29401417291385	2.61254745627218	3.89048623770638	0.321428571428571	39	4	11	0	0	0	2	2	4	9	4	11	12	0	0	0	4	4.36892	150.6181	5.77211329538633
CHEMBL4212674	Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)NCCCCCCCC(=O)NO)cc4)n3)cc2nn1C	12.4779433269541	-0.35452346604003	12.4779433269541	0.11934481300962	0.107423415456913	544.66	508.372	544.291037012	210	0	0.250780627480883	-0.352040036831829	0.352040036831829	0.250780627480883	1	1.75	2.525	16.4669526608704	10.1062852770939	2.11536478798424	-2.18555436061524	2.27304512246361	-2.23863255021429	5.94146564025005	-0.128821098049258	1.26148035897991	1451.69881858291	28.4845524163795	23.1456780449399	23.1456780449399	19.3505756459481	13.438245079084	13.438245079084	9.71893018461718	9.71893018461718	6.88017895330016	6.88017895330016	4.39154479852257	4.39154479852257	-4.51	956041354.137503	28.4968309388698	13.520049873477	7.3209922459754	233.133827527762	15.5334869388631	5.81786277783503	0	11.855519010338	5.90717972935151	0	19.4781303280661	10.4640751190684	10.0826603292482	0	19.262464868778	68.2963169932355	61.2761418161834	5.51670071761626	14.7963273929209	45.8582589989727	0	30.5453269874682	7.04767198267719	45.4486669372467	23.8091267234466	65.9851596058514	0	0	21.0135835369843	23.1409746081887	0	0	50.3624826574107	11.842209166749	6.92373719969062	54.5768464081733	54.727780119306	0	10.9029249320811	0	137.3	0	9.58907436814364	0	11.814359458703	24.4773688015221	65.8935963687617	0	23.8096743066575	47.9425249051965	44.756687394822	5.20725302477729	1.8803682193147	0	34.4484990075363	20.3404635654533	6.01610926167871	0.710814520265359	15.2153743111491	6.51212299729349	2.64713257394905	3.89578221002667	0.344827586206897	40	4	11	0	0	0	2	2	4	9	4	11	13	0	0	0	4	4.75902	155.2351	5.46597389394387
CHEMBL4213341	Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cc2nn1C	12.568906216004	-0.236675247542886	12.568906216004	0.236675247542886	0.293731612729542	478.56	452.352	478.222957452	180	0	0.255218906646674	-0.397045539457433	0.397045539457433	0.255218906646674	1.02777777777778	1.80555555555556	2.58333333333333	16.1492023175333	10.1528252975136	2.11846511560883	-2.1856074227731	2.27478116787338	-2.13067067516115	6.05453577735414	0.102213491788504	1.29372006909522	1558.41416716063	25.233475560823	20.2272200366184	20.2272200366184	17.3850504885587	11.4194327586999	11.4194327586999	8.45165725091855	8.45165725091855	6.09829617045761	6.09829617045761	3.89609981974587	3.89609981974587	-4.92	184084962.242752	22.8516468888834	9.37831217953709	4.53830595342412	208.15161898034	21.2671544160253	5.81786277783503	0	5.94833928098649	5.90717972935151	0	9.47634011921701	4.98397852094721	10.0826603292482	0	12.1327341369232	67.5874078843067	48.3105637873448	16.8914732669834	4.79453718407182	51.3258518189883	0	19.7484417853406	7.04767198267719	6.92373719969062	28.3148263987025	90.2506278796979	0	0	21.2671544160253	34.5157471575558	0	0	32.7032934973693	7.04767198267719	6.92373719969062	16.0519166706173	78.9932483931524	0	10.9029249320811	0	113.99	0	4.79453718407182	0	5.90717972935151	22.8865633220506	33.7894882541317	0	42.5950459823827	47.9425249051965	44.756687394822	5.73366747716219	1.88212833877372	0	23.5501603929443	11.7347812907333	11.3134548483609	0.943250778959307	22.2517156881843	1.70505089739557	2.05478166178205	3.89800943619989	0.111111111111111	36	4	9	0	0	0	3	2	5	8	3	9	6	0	0	0	5	5.01772	144.0783	5.62342304294349
CHEMBL3402171	Cc1cc(/C=C/c2ccc(O)c(O)c2)[nH]n1	9.29736155727723	-0.122276601998824	9.29736155727723	0.116171553497942	0.674471528927443	216.24	204.144	216.089877624	82	0	0.157489516086714	-0.504259631901802	0.504259631901802	0.157489516086714	1.125	1.9375	2.5625	16.3028856742128	10.1521113304374	1.97703457930968	-1.97421925105795	2.25093827774223	-1.74211902864322	5.68906532254817	0.403427903237842	2.20168741474184	529.565072316151	11.5436055954405	8.80574240163763	8.80574240163763	7.64786704554084	4.87049493442509	4.87049493442509	3.54615259958326	3.54615259958326	2.18055578020618	2.18055578020618	1.35783623347938	1.35783623347938	-2.23	5825.03266624407	10.2933026927444	4.10082116094168	2.22513239363712	92.8794501113241	10.2130547896814	0	11.4990236665678	0	0	0	5.09868180830104	0	5.09868180830104	0	12.1423871752955	36.7623100036063	0	11.3878559896969	10.2130547896814	12.1520402136678	0	10.1973636166021	0	6.92373719969062	0	41.2167757552404	0	11.4990236665678	0	0	11.4990236665678	0	20.4104184062835	0	6.92373719969062	16.9513074813939	24.2654682738464	0	12.1520402136678	0	69.14	0	5.10652739484071	0	11.4990236665678	0	16.9513074813939	12.1327341369232	6.06636706846161	25.14214448182	10.1973636166021	5.10652739484071	0	0	0	25.2873117827505	2.62576037205006	-0.238448155496766	6.57720411312673	3.67850623582766	1.9029989850751	0	0.083333333333333	16	3	4	0	0	0	1	1	2	3	3	4	2	0	0	0	2	2.29972	62.0243	4.6345120151091
CHEMBL3402168	Cc1cc(/C=C/c2ccc(O)c(O)c2)on1	9.28173655727723	-0.14268476526413	9.28173655727723	0.131796553497942	0.75847839691071	217.224	206.136	217.073893212	82	0	0.159422751925781	-0.504259631901729	0.504259631901729	0.159422751925781	1.125	1.9375	2.5625	16.4595278417249	10.1543094394521	1.98644238492688	-1.97191333146347	2.25207212104654	-1.72603320192937	5.68319174139274	0.403392396068368	2.20168741474184	528.810184813987	11.5436055954405	8.71399069210149	8.71399069210149	7.64786704554084	4.7835864677421	4.7835864677421	3.45214711346904	3.45214711346904	2.08571086682885	2.08571086682885	1.28431483320171	1.28431483320171	-2.23	5825.03266624407	10.2933026927444	4.10082116094168	2.22513239363712	92.4475216917512	14.7361497266548	0	17.2592710854423	0	0	0	0	0	0	0	17.2990504324209	30.6959429351447	6.06636706846161	5.69392799484846	14.7361497266548	12.1520402136678	0	5.15666325712545	0	6.92373719969062	0	41.2830951792663	0	11.4990236665678	0	0	11.4990236665678	0	15.3697180468069	0	6.92373719969062	17.0176269054199	28.7885632108198	0	12.1520402136678	0	66.49	0	5.10652739484071	0	11.4990236665678	5.76024741887444	11.2573794865455	12.1327341369232	24.284774350591	6.92373719969062	5.15666325712545	9.62962233181406	4.99128338372386	0	0	22.1563586144462	1.58107074619972	0.369097195977157	6.39012928319476	3.50489512471655	1.8404989850751	0	0.083333333333333	16	2	4	0	0	0	1	1	2	4	2	4	2	0	0	0	2	2.56462	59.9396	5.48148606012211
CHEMBL3402172	Cc1cc(/C=C/c2ccc(O)cc2)[nH]n1	9.10499143022682	0.281976594650206	9.10499143022682	0.281976594650206	0.782353854034154	200.241	188.145	200.094963004	76	0	0.115117696932886	-0.507966250779899	0.507966250779899	0.115117696932886	1.2	1.93333333333333	2.53333333333333	16.2546381614126	10.1658880204339	1.91651386168789	-1.92552355681266	2.11790816311478	-1.72502709924154	5.67691719316957	0.475064107595475	2.14449774659326	468.622271014013	10.6733621074374	8.4358790753273	8.4358790753273	7.23718344301788	4.73022147000844	4.73022147000844	3.38953309994107	3.38953309994107	2.07417360795685	2.07417360795685	1.29913829544347	1.29913829544347	-2.03	3964.42827853794	9.52215978200552	4.00288159397145	2.46504216968188	88.0852163591281	5.10652739484071	5.74951183328391	0	0	0	0	5.09868180830104	0	5.09868180830104	0	18.2087542437571	36.7623100036063	0	11.3878559896969	5.10652739484071	12.1520402136678	0	10.1973636166021	0	6.92373719969062	0	47.283142823702	0	5.74951183328391	0	0	5.74951183328391	0	15.3038910114428	0	6.92373719969062	16.9513074813939	30.331835342308	0	12.1520402136678	0	48.91	0	0	0	5.74951183328391	0	16.9513074813939	0	12.1327341369232	37.2748786187432	10.1973636166021	5.10652739484071	0	0	0	16.0326266710515	2.98702239229025	0.281976594650206	9.0107065696649	3.91545068027211	1.93888375873765	0	0.083333333333333	15	2	3	0	0	0	1	1	2	2	2	3	2	0	0	0	2	2.59412	60.3595	4.31785492362617
CHEMBL356843	Cc1cc(/C=C/c2ccc(O)cc2)on1	9.09264575121447	0.266351594650206	9.09264575121447	0.266351594650206	0.812134248068632	201.225	190.137	201.078978592	76	0	0.159422734122211	-0.507966250779788	0.507966250779788	0.159422734122211	1.2	1.93333333333333	2.53333333333333	16.4594909013185	10.1684982469239	1.94394493114623	-1.92092201063526	2.12620054835965	-1.69641581608928	5.67028691607863	0.408084705130104	2.14449774659326	468.622271014013	10.6733621074374	8.34412736579116	8.34412736579116	7.23718344301788	4.64331300332545	4.64331300332545	3.29552761382684	3.29552761382684	1.97932869457952	1.97932869457952	1.22561689516579	1.22561689516579	-2.03	3964.42827853794	9.52215978200552	4.00288159397145	2.46504216968188	87.6532879395552	9.62962233181406	5.74951183328391	5.76024741887444	0	0	0	0	0	0	0	23.3654175008825	30.6959429351447	6.06636706846161	5.69392799484846	9.62962233181406	12.1520402136678	0	5.15666325712545	0	6.92373719969062	0	47.349462247728	0	5.74951183328391	0	0	5.74951183328391	0	10.2631906519662	0	6.92373719969062	17.0176269054199	34.8549302792814	0	12.1520402136678	0	46.26	0	0	0	5.74951183328391	0	17.0176269054199	0	12.1327341369232	37.2748786187432	5.15666325712545	9.62962233181406	5.02354316263542	0	0	12.8694137238356	1.86315665154951	0.989106224279836	8.80322357646763	3.741839569161	1.87638375873765	0	0.083333333333333	15	1	3	0	0	0	1	1	2	3	1	3	2	0	0	0	2	2.85902	58.2748	4.29929628285498
CHEMBL1077604	Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1	12.12789808516	-0.677585978835979	12.12789808516	0.045859315948602	0.734863816561255	305.33	286.178	305.126322708	118	0	0.196208146560315	-0.507373235028175	0.507373235028175	0.196208146560315	1.27272727272727	2	2.68181818181818	16.3410630786278	9.8511516947612	2.32240295578044	-2.3387099235032	2.41103035737787	-2.40104788818323	5.88174443765377	0.063021187751558	2.27122863974907	782.180319319355	16.0161433790155	12.5360723832457	12.5360723832457	10.3799178531097	7.24065963571167	7.24065963571167	5.97867765425328	5.97867765425328	4.27683617334765	4.27683617334765	3.22286813035243	3.22286813035243	-2.05	80387.2489663655	14.8693601112489	5.29734871735919	2.33955179699701	126.770705149323	24.6366428524259	28.2285154415493	5.42879039190054	0	0	0	4.79453718407182	0	0	0	0	26.9369872112064	30.1588480806942	6.1039663877483	19.7367331215755	10.969244356107	0	4.89990973085048	0	25.3664312565263	20.1371847945023	33.679760623467	0	11.4990236665678	5.42879039190054	0	11.4990236665678	0	46.4606430976232	0	6.92373719969062	23.6624265796588	21.3444222580484	0	10.969244356107	0	94.14	6.1039663877483	20.1141193685939	0	33.8149644607368	24.28927693941	12.6111234743742	6.06636706846161	6.92373719969062	11.9475817135277	0	4.41715093705335	5.61895715230537	0	14.1301179453263	30.6195324703956	0.199278103216596	-0.421122553959856	2.44733890778534	-0.049853552532124	2.87390920256992	1.91517565822625	0.4375	22	3	6	0	1	1	1	1	2	6	3	6	1	0	1	1	3	1.29262	81.4124	4.72124639904717
CHEMBL4167091	Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1	14.7752425873951	-0.748441862670759	14.7752425873951	0.10854838323453	0.320285103740966	553.323	538.203	552.03570688	180	0	0.275895900975097	-0.435099090880802	0.435099090880802	0.275895900975097	1.08333333333333	1.91666666666667	2.69444444444444	79.9187313800832	10.1798821353781	2.17934215922008	-2.11838280016379	2.29246207692351	-2.26874664338323	9.10300322382808	0.101502139693476	1.4009021691788	1701.66154408939	25.3966122676395	18.4209953643154	20.0069919034301	17.2957340910817	10.4319766738235	11.2249749433809	7.64189329453861	8.55756882333029	5.18903180518282	5.68228344389985	3.47870979945346	3.81185882348378	-4.45	163442215.820782	23.2992844016371	9.30266184905335	4.45250438918571	209.465481922714	15.0376300787536	23.4791044112617	17.2606606691783	5.87998833643537	11.4664466244035	0	9.58907436814364	18.7487871372441	9.78048474344623	0	15.9299438979493	48.8853911021573	28.4896834990523	5.3862242144648	18.3122302332215	38.5579113372169	0	24.7324203062878	0	6.92373719969062	5.31678860400633	98.773444957664	0	17.3168864444028	15.6129184528584	14.4682163700332	11.6295001697193	15.9299438979493	30.6396000356394	0	18.5581788817824	16.0519166706173	70.3223568939747	0	16.7207877099161	0	114.79	23.1008883064953	18.3699044634933	0	34.2616522056319	15.5061209510649	10.7481700036068	43.5828926167632	18.3295777085363	0	41.2973498730984	4.73686295380005	36.0547476280395	3.15253757198935	36.3257098835474	7.16065922137463	0.064075333945049	-2.10392628338141	10.7970003242262	2.94544548167752	1.52041750524844	0	0.041666666666667	36	2	9	0	0	0	2	3	5	7	2	12	5	0	0	0	5	4.89752	130.5449	4.87614835903291
CHEMBL4175376	Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1	14.4064195011275	-0.652428711839674	14.4064195011275	0.011036262243648	0.335640763097351	535.333	519.205	534.045128692	174	0	0.275894304276211	-0.438189929532099	0.438189929532099	0.275894304276211	1.11428571428571	1.91428571428571	2.68571428571428	79.9187313626374	10.1818555249211	2.16909016732953	-2.11400671614842	2.26710541090944	-2.26838597427286	9.10300293176124	0.101503826885305	1.36666228781972	1631.21037057313	24.5263687796364	18.1203811604958	19.7063776996105	16.8850504885587	10.3263277706523	11.1193260402096	7.52106958685788	8.43674511564956	5.11936160197436	5.6126132406914	3.43113237046794	3.76428139449826	-4.38	113462007.437762	22.414092901356	9.10517532151999	4.53082174543215	205.299946519788	15.0376300787536	29.2286162445456	5.69392799484846	5.87998833643537	11.4664466244035	0	9.58907436814364	14.3583720895692	9.78048474344623	0	15.9299438979493	61.0181252390805	22.4233164305907	5.3862242144648	13.9218151855467	38.5579113372169	0	24.7324203062878	0	6.92373719969062	5.31678860400633	99.0225911850797	0	17.3168864444028	15.6129184528584	10.0778013223584	11.6295001697193	15.9299438979493	30.6396000356394	0	12.7409580407365	16.0519166706173	76.3887239624364	0	16.7207877099161	0	114.79	17.2836674654494	13.9794894158185	0	11.381314269532	33.0002346727	10.06802714961	24.5264212801494	43.4524161136118	6.06636706846161	41.2973498730984	4.73686295380005	21.6249894537643	3.1773508996873	36.6178025304087	7.59374075954545	0.873448339320038	-0.291013193284875	13.9188154836482	3.14558248092166	1.58928324598918	0	0.041666666666667	35	2	9	0	0	0	2	3	5	7	2	11	5	0	0	0	5	4.75842	130.5869	5.56383735295924
CHEMBL4168386	Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)c(F)c1	14.8571291614692	-0.743446114371439	14.8571291614692	0.101462215434077	0.324006104285506	567.35	550.214	566.051356944	186	0	0.275895900975097	-0.435098956467656	0.435098956467656	0.275895900975097	1.05405405405405	1.86486486486487	2.62162162162162	79.9187313957484	10.1798796469148	2.1809733639275	-2.11886179993713	2.29828049646342	-2.26874696514112	9.10300356351766	0.101501982613945	1.4006496123776	1751.05284614432	26.2668557556426	19.3682089598153	20.95420549893	17.7064176936046	10.8223208222258	11.6153190917832	8.06586539144524	8.98154092023693	5.49684512036912	5.99009675908616	3.68466796292928	4.0178169869596	-4.45	229025710.121604	24.2535300106108	9.54231318271341	4.70136471980549	216.040395523706	14.6207512055977	23.4791044112617	17.2606606691783	5.87998833643537	11.4664466244035	0	9.58907436814364	18.7487871372441	9.78048474344623	0	15.9299438979493	48.8853911021573	35.5373554817295	5.3862242144648	18.3122302332215	38.5579113372169	0	24.315541433132	7.04767198267719	6.92373719969062	5.31678860400633	98.773444957664	0	17.3168864444028	15.6129184528584	14.4682163700332	11.6295001697193	15.9299438979493	30.2227211624835	7.04767198267719	18.5581788817824	16.0519166706173	70.3223568939747	0	16.7207877099161	0	103.93	23.1008883064953	18.3699044634933	0	34.2616522056319	15.5061209510649	10.7481700036068	43.5828926167632	22.8966773563276	7.04767198267719	36.3133713521511	4.73686295380005	38.002566594866	3.1557976135406	33.6318658290162	7.21257429569979	0.159475816102628	-2.07131056156231	10.886349314435	3.10169548167752	1.5229685256566	1.81468375723464	0.08	37	1	9	0	0	0	2	3	5	8	1	12	5	0	0	0	5	4.90792	135.1652	5.17587416608345
CHEMBL4176667	Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)cc1	14.4266681234523	-0.65162898937716	14.4266681234523	0.009536426609198	0.339000116354222	549.36	531.216	548.060778756	180	0	0.275894304276211	-0.438189795122632	0.438189795122632	0.275894304276211	1.08333333333333	1.86111111111111	2.61111111111111	79.918731378302	10.1818537012625	2.17013696199133	-2.11434569399468	2.27525940668946	-2.26838617174075	9.10300327131779	0.101503669061809	1.36546591771854	1680.35423936233	25.3966122676395	19.0675947559957	20.6535912951104	17.2957340910817	10.7166719190545	11.5096701886119	7.94504168376451	8.8607172125562	5.42717491716067	5.92042655587771	3.63709053394376	3.97023955797408	-4.38	158973819.288955	23.366001921209	9.34376001372333	4.47643916523694	211.87486012078	14.6207512055977	29.2286162445456	5.69392799484846	5.87998833643537	11.4664466244035	0	9.58907436814364	14.3583720895692	9.78048474344623	0	15.9299438979493	61.0181252390805	29.4709884132679	5.3862242144648	13.9218151855467	38.5579113372169	0	24.315541433132	7.04767198267719	6.92373719969062	5.31678860400633	99.0225911850797	0	17.3168864444028	15.6129184528584	10.0778013223584	11.6295001697193	15.9299438979493	30.2227211624835	7.04767198267719	12.7409580407365	16.0519166706173	76.3887239624364	0	16.7207877099161	0	103.93	17.2836674654494	13.9794894158185	0	11.381314269532	27.3530574519322	15.7152043703777	24.5264212801494	37.2555725419987	23.8779822705432	36.3133713521511	4.73686295380005	23.5778691254283	3.18061094123854	33.8448236969659	7.64565583387062	0.968848821477617	-0.263393219765097	14.0183685554897	3.30183248092166	1.59183426639734	1.88354949797538	0.08	36	1	9	0	0	0	2	3	5	8	1	11	5	0	0	0	5	4.76882	135.2072	4.72699872793626
CHEMBL4165159	Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1	14.7457020521728	-0.730498686965346	14.7457020521728	0.050467361072069	0.395834706710326	474.427	458.299	474.125194812	174	0	0.275895884838137	-0.435099090880802	0.435099090880802	0.275895884838137	1.05714285714286	1.85714285714286	2.62857142857143	19.143594000762	10.1805737409465	2.16773258705272	-2.11396666105764	2.29135675624286	-2.26259932026077	6.0329694430271	0.101507641999164	1.38597538266961	1629.21037057313	24.5263687796364	18.1203811604958	18.1203811604958	16.8850504885587	10.3263277706523	10.3263277706523	7.52257657527467	7.52257657527467	5.12231336461517	5.12231336461517	3.42035511396887	3.42035511396887	-4.93	114734961.053499	21.8916867170949	8.78209521372835	4.33867688775169	195.597934317073	15.0376300787536	17.7917181365782	17.2606606691783	5.87998833643537	11.4664466244035	0	9.58907436814364	18.7487871372441	9.78048474344623	0	0	54.9517581706189	24.0169639832199	11.0736104891484	18.3122302332215	22.6279674392676	0	24.7324203062878	0	6.92373719969062	5.31678860400633	100.367092510293	0	17.3168864444028	15.6129184528584	14.4682163700332	11.6295001697193	0	30.6396000356394	0	18.5581788817824	16.0519166706173	71.916004446604	0	16.7207877099161	0	114.79	23.1008883064953	18.3699044634933	0	23.0108144392513	22.2842392016131	10.7481700036068	48.7918895539958	19.1869478397653	0	25.367405975149	4.73686295380005	34.5638767292863	0	36.2214429495761	7.26759918772064	0.772188751845624	-1.77865051343068	11.9425640882964	2.95611402254565	1.55486478416	0	0.041666666666667	35	2	9	0	0	0	2	3	5	7	2	11	5	0	0	0	5	4.13502	122.8449	4.76170293212461
CHEMBL4159172	Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1	14.7859853088022	-4.63336414183958	14.7859853088022	0.048470083574702	0.3124279796091	524.434	508.306	524.122001252	192	0	0.415986887823453	-0.435099090880802	0.435099090880802	0.415986887823453	1.07894736842105	1.89473684210526	2.65789473684211	19.4132107052458	10.1559693965692	2.304566344024	-2.12589963216789	2.30748621980812	-2.26544181778644	6.03301485053978	-0.137143819614579	1.3969753918474	1745.72431712691	27.0263687796364	19.3763101065142	19.3763101065142	18.0963753539639	10.9542922436615	10.9542922436615	8.09424721237008	8.09424721237008	5.46916828246825	5.46916828246825	3.65204450292808	3.65204450292808	-5.07	360117605.668291	24.6167634547514	9.42489218672772	4.80580952595039	210.293947237322	15.0376300787536	11.9744972955323	17.2606606691783	5.87998833643537	11.4664466244035	6.17629851744348	9.58907436814364	14.3583720895692	22.9517298864707	0	6.06636706846161	48.8853911021573	24.0169639832199	16.6370619808454	27.0930603285711	22.6279674392676	0	24.7324203062878	0	13.1000357171341	5.31678860400633	100.113323160944	0	17.3168864444028	15.6129184528584	23.2490464653828	11.6295001697193	0	30.6396000356394	6.17629851744348	12.7409580407365	21.6153681623143	71.916004446604	0	16.7207877099161	0	114.79	29.0234174745899	27.1507345588429	0	34.2616522056319	15.7152043703777	30.331835342308	31.45015847984	12.2632106400747	0	25.367405975149	4.73686295380005	60.3934556234775	0	36.285827153376	6.98070565190445	-1.38694026918936	-1.63421184942469	10.4082914457287	-1.74234490628775	1.44521715041515	0	0.08	38	2	9	0	0	0	2	3	5	7	2	13	5	0	0	0	5	5.01472	127.8889	4.80687540164554
CHEMBL4167500	Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1	13.1141145979318	-4.59573812825202	13.1141145979318	0.1142330599069	0.351383552095869	506.444	489.308	506.131423064	186	0	0.415986887823453	-0.438189929532099	0.438189929532099	0.415986887823453	1.05405405405405	1.83783783783784	2.59459459459459	19.4131911476423	10.1563441157851	2.30421911185939	-2.12324367959396	2.30058161044161	-2.26506216143629	6.03280079980875	-0.137143326262485	1.3652740573594	1676.23182633651	26.1561252916333	19.0756959026946	19.0756959026946	17.6856917514409	10.8486433404902	10.8486433404902	7.97342350468935	7.97342350468935	5.3994980792598	5.3994980792598	3.60446707394256	3.60446707394256	-5	250011031.759505	23.7283950617284	9.22314049586777	4.89228748358041	206.128411834396	15.0376300787536	17.7240091288162	5.69392799484846	5.87998833643537	11.4664466244035	6.17629851744348	9.58907436814364	9.96795704189442	22.9517298864707	0	6.06636706846161	61.0181252390805	17.9505969147583	16.6370619808454	22.7026452808963	22.6279674392676	0	24.7324203062878	0	13.1000357171341	5.31678860400633	100.36246938836	0	17.3168864444028	15.6129184528584	18.858631417708	11.6295001697193	0	30.6396000356394	6.17629851744348	6.92373719969062	21.6153681623143	77.9823715150656	0	16.7207877099161	0	114.79	23.206196633544	22.7603195111681	0	16.944765761229	28.3502878796354	28.9472712089916	19.3174243429168	36.5286789139211	0	25.367405975149	4.73686295380005	45.9146318586157	0	36.5779198002374	7.41378719007527	-0.536340603269526	0.18336696619858	13.5204671237761	-1.50458189345606	1.51408289115589	0	0.08	37	2	9	0	0	0	2	3	5	7	2	12	5	0	0	0	5	4.87562	127.9309	5.46092390120722
CHEMBL4175769	Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1	14.7460444803998	-0.73656481715735	14.7460444803998	0.078304190248184	0.395834706710326	474.427	458.299	474.125194812	174	0	0.275895884898338	-0.435099090880802	0.435099090880802	0.275895884898338	1.08571428571429	1.94285714285714	2.74285714285714	19.1435954673981	10.1804559627738	2.16887011455968	-2.11427262227928	2.29139540688478	-2.26324921559627	6.0329719174931	0.101508714072438	1.39257714322787	1646.46037057313	24.5263687796364	18.1203811604958	18.1203811604958	16.8850504885587	10.3263277706523	10.3263277706523	7.52603089896862	7.52603089896862	5.1038878815261	5.1038878815261	3.44593181513356	3.44593181513356	-4.93	112818671.893498	21.8916867170949	8.78209521372835	4.33867688775169	195.597934317073	15.0376300787536	17.7917181365782	17.2606606691783	5.87998833643537	11.4664466244035	0	9.58907436814364	18.7487871372441	9.78048474344623	0	6.06636706846161	48.8853911021573	24.0169639832199	11.0736104891484	18.3122302332215	22.6279674392676	0	24.7324203062878	0	6.92373719969062	5.31678860400633	100.367092510293	0	17.3168864444028	15.6129184528584	14.4682163700332	11.6295001697193	0	30.6396000356394	0	18.5581788817824	16.0519166706173	71.916004446604	0	16.7207877099161	0	114.79	23.1008883064953	18.3699044634933	0	28.6982007139349	16.5968529269295	16.8145370720684	42.7255224855342	19.1869478397653	0	25.367405975149	4.73686295380005	34.8628479896903	0	36.2127405957506	7.22037152468738	0.543852345188352	-1.89411695029837	12.0601741256651	2.95224655223484	1.54188381708181	0	0.041666666666667	35	2	9	0	0	0	2	3	5	7	2	11	5	0	0	0	5	4.13502	122.8449	5.17522353752445
CHEMBL4167744	Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1	13.5997181088691	-0.514545324174199	13.5997181088691	0.041688251172829	0.413231731509861	456.437	439.301	456.134616624	168	0	0.275894288199452	-0.438189929532099	0.438189929532099	0.275894288199452	1.08823529411765	1.91176470588235	2.70588235294118	19.142149055053	10.1824763582633	2.1554093118664	-2.10885441813485	2.26563553474507	-2.26284780175219	6.03275819099031	0.10151039735949	1.35691781580681	1576.26286520622	23.6561252916334	17.8197669566762	17.8197669566762	16.4743668860358	10.220678867481	10.220678867481	7.40520719128789	7.40520719128789	5.03421767831764	5.03421767831764	3.39835438614804	3.39835438614804	-4.86	78318180.9925956	21.0103228271349	8.58367914453385	4.11394362404054	191.432398914146	15.0376300787536	23.5412299698621	5.69392799484846	5.87998833643537	11.4664466244035	0	9.58907436814364	14.3583720895692	9.78048474344623	0	6.06636706846161	61.0181252390805	17.9505969147583	11.0736104891484	13.9218151855467	22.6279674392676	0	24.7324203062878	0	6.92373719969062	5.31678860400633	100.616238737709	0	17.3168864444028	15.6129184528584	10.0778013223584	11.6295001697193	0	30.6396000356394	0	12.7409580407365	16.0519166706173	77.9823715150656	0	16.7207877099161	0	114.79	17.2836674654494	13.9794894158185	0	11.381314269532	28.5275151568676	10.06802714961	36.6591554170726	37.3860490451501	6.06636706846161	25.367405975149	4.73686295380005	20.4275673981794	0	36.5048332426119	7.65345306285821	1.35322535056334	-0.100862509633214	15.2319836794522	3.15238355147898	1.61074955782255	0	0.041666666666667	34	2	9	0	0	0	2	3	5	7	2	10	5	0	0	0	5	3.99592	122.8869	4.8353497840657
CHEMBL4161144	Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)c(F)c1	14.8279310544739	-0.73156906885803	14.8279310544739	0.076804354613733	0.398789322155356	488.454	470.31	488.140844876	180	0	0.275895884898338	-0.435098956467656	0.435098956467656	0.275895884898338	1.05555555555556	1.88888888888889	2.66666666666667	19.1435961097048	10.1804534296385	2.1710028799865	-2.11490214644096	2.297281327628	-2.26324956896701	6.03299575364216	0.101508556247415	1.39299227830671	1695.60423936233	25.3966122676395	19.0675947559957	19.0675947559957	17.2957340910817	10.7166719190545	10.7166719190545	7.95000299587526	7.95000299587526	5.4117011967124	5.4117011967124	3.65188997860937	3.65188997860937	-4.93	158094686.939453	22.8421288857374	9.02246729284349	4.28994419077571	202.172847918065	14.6207512055977	17.7917181365782	17.2606606691783	5.87998833643537	11.4664466244035	0	9.58907436814364	18.7487871372441	9.78048474344623	0	6.06636706846161	48.8853911021573	31.064635965897	11.0736104891484	18.3122302332215	22.6279674392676	0	24.315541433132	7.04767198267719	6.92373719969062	5.31678860400633	100.367092510293	0	17.3168864444028	15.6129184528584	14.4682163700332	11.6295001697193	0	30.2227211624835	7.04767198267719	18.5581788817824	16.0519166706173	71.9160044466039	0	16.7207877099161	0	103.93	23.1008883064953	18.3699044634933	0	28.6982007139349	16.5968529269295	16.8145370720684	42.7255224855342	23.7540474875567	7.04767198267719	20.3834274542018	4.73686295380005	36.8111049959441	0	33.5173256745974	7.27228659901255	0.639252827345931	-1.86159965371992	12.1512893469442	3.10849655223484	1.54443483748998	1.81740882015092	0.08	36	1	9	0	0	0	2	3	5	8	1	11	5	0	0	0	5	4.14542	127.4652	5.04624030826677
CHEMBL4177315	Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)c(F)c1	14.8752460605957	-4.75948912819144	14.8752460605957	0.020404856387	0.315213779682627	538.461	520.317	538.137651316	198	0	0.417985968904646	-0.435098956467656	0.435098956467656	0.417985968904646	1.05128205128205	1.82051282051282	2.56410256410256	19.4132177797865	10.137281565934	2.34101082585099	-2.14873670453569	2.33167992999879	-2.27915262122639	6.03310845746691	-0.137114950012796	1.41885941143708	1795.3373645143	27.8966122676395	20.3235237020142	20.3235237020142	18.5238957088925	11.3506194562075	11.3506194562075	8.48504001967466	8.48504001967466	5.79656786158983	5.79656786158983	3.92967423153744	3.92967423153744	-5.07	509080726.352417	25.5741751769272	9.66755575884656	4.9309652822549	216.868860838314	14.6207512055977	11.9744972955323	17.2606606691783	5.87998833643537	11.4664466244035	6.17629851744348	9.58907436814364	14.3583720895692	22.9517298864707	0	12.1327341369232	42.8190240336957	31.064635965897	16.6370619808454	27.0930603285711	22.6279674392676	0	24.315541433132	7.04767198267719	13.1000357171341	5.31678860400633	100.113323160944	0	17.3168864444028	15.6129184528584	23.2490464653828	11.6295001697193	0	30.2227211624835	13.2239705001207	12.7409580407365	21.6153681623143	71.9160044466039	0	16.7207877099161	0	103.93	34.7108037492734	27.1507345588429	0	28.5742659309483	15.7152043703777	24.2654682738464	37.5165255483016	23.8779822705432	0	20.3834274542018	4.73686295380005	63.2589475510473	0	33.6513267472487	6.90992387382988	-2.07334730177442	-1.70294252308897	10.7335837741414	-1.72369918218978	1.40959982709693	1.78660723368894	0.115384615384615	39	1	9	0	0	0	2	3	5	8	1	13	5	0	0	0	5	5.02512	132.5092	4.58653258701418
CHEMBL4172868	Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)cc1	13.4990855210643	-4.71536894912808	13.4990855210643	0.199667166405116	0.354155236431948	520.471	501.319	520.147073128	192	0	0.417985968904646	-0.438189795122632	0.438189795122632	0.417985968904646	1.02631578947368	1.76315789473684	2.5	19.4131981953844	10.1374514058096	2.34069215129179	-2.14781192417153	2.32887402899796	-2.27887356101492	6.03289380858635	-0.137114445854864	1.38610156407806	1725.60440169745	27.0263687796364	20.0229094981946	20.0229094981946	18.1132121063695	11.2449705530362	11.2449705530362	8.36421631199393	8.36421631199393	5.72689765838138	5.72689765838138	3.88209680255193	3.88209680255193	-5	353391712.731092	24.6837107377648	9.46506617420745	4.70568392646315	212.703325435388	14.6207512055977	17.7240091288162	5.69392799484846	5.87998833643537	11.4664466244035	6.17629851744348	9.58907436814364	9.96795704189442	22.9517298864707	0	12.1327341369232	54.9517581706189	24.9982688974354	16.6370619808454	22.7026452808963	22.6279674392676	0	24.315541433132	7.04767198267719	13.1000357171341	5.31678860400633	100.36246938836	0	17.3168864444028	15.6129184528584	18.858631417708	11.6295001697193	0	30.2227211624835	13.2239705001207	6.92373719969062	21.6153681623143	77.9823715150656	0	16.7207877099161	0	103.93	28.8935829082275	22.7603195111681	0	11.2573794865455	27.6458666003158	23.5853254198496	25.3837914113784	24.2654682738464	23.8779822705432	20.3834274542018	4.73686295380005	48.7767830286224	0	33.8642846151985	7.34300541200071	-1.21496603193662	0.12803043312749	13.8316993379358	-1.47944200388227	1.47846556783767	1.85547297442968	0.115384615384615	38	1	9	0	0	0	2	3	5	8	1	12	5	0	0	0	5	4.88602	132.5512	4.71942162963192
CHEMBL4164966	Cc1cc(=O)n(-c2ccccc2Cl)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)cc1	12.9669060806304	-0.45947556415179	12.9669060806304	0.108612626993725	0.3914308465389	486.919	467.767	486.120716148	174	0	0.275894296233468	-0.438189795122632	0.438189795122632	0.275894296233468	1.05714285714286	1.82857142857143	2.6	35.495692407324	10.1827500872311	2.162984763053	-2.11496483464777	2.27519380160631	-2.26410960182732	6.31910714471733	0.101509992942429	1.36314036923973	1625.15306584607	24.5263687796364	18.7669805521761	19.5229094981946	16.9018872409643	10.617006080027	10.9949705530362	7.8007197390242	8.2079198657648	5.36990001103669	5.68951253929728	3.60755113534738	3.82333867096493	-4.5	113150979.233142	22.3000420079815	9.03435762088793	4.36390532544379	204.145043339094	14.6207512055977	17.7240091288162	5.69392799484846	5.87998833643537	11.4664466244035	0	9.58907436814364	9.96795704189442	9.78048474344623	0	23.7336740271557	54.9517581706189	24.9982688974354	16.0962438028897	9.53140013787187	34.2289073295001	0	24.315541433132	7.04767198267719	6.92373719969062	5.31678860400633	99.8216512104044	0	17.3168864444028	15.6129184528584	5.68738627468356	11.6295001697193	11.6009398902325	30.2227211624835	7.04767198267719	6.92373719969062	16.0519166706173	77.9823715150656	5.02263331374133	16.7207877099161	0	103.93	5.90717972935151	9.58907436814364	0	11.2531948899005	33.5903575245247	15.7152043703777	12.3936871432262	55.4546737473835	23.8779822705432	20.3834274542018	16.3378028440326	8.91831043756916	6.2171577387009	33.9206399307452	8.21699370657416	1.86854501170636	0.528919557569728	16.8887012681037	3.33268998410105	1.65598292894878	1.89650388042544	0.08	35	1	9	0	0	0	2	3	5	8	1	10	5	0	0	0	5	4.52062	132.5592	4.78462684721658
CHEMBL4164055	Cc1cc(=O)n(-c2ccccc2OC(F)(F)F)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1	12.9843843250238	-4.98453442454832	12.9843843250238	0.164283498638206	0.32968777436917	522.443	505.307	522.126337684	192	0	0.572671987129208	-0.438189929532099	0.572671987129208	0.438189929532099	1.05263157894737	1.81578947368421	2.57894736842105	19.4224582442139	10.1807038809461	2.3231570039159	-2.14814215170226	2.28683953933518	-2.27511889363432	6.03290932884822	-0.274171913499878	1.3739917074858	1696.49239647975	26.8632320728199	19.4839441931585	19.4839441931585	18.1756550503089	11.0128746950978	11.0128746950978	7.9408635934058	7.9408635934058	5.30057503890014	5.30057503890014	3.62122210611797	3.62122210611797	-5.2	383753932.720281	24.4924621928166	9.68858056808109	5.16084108199493	211.241957063902	19.7744930325536	23.4113954034997	11.4434398281324	5.87998833643537	11.4664466244035	6.36235885903038	9.58907436814364	9.96795704189442	9.78048474344623	13.1712451430245	12.1327341369232	54.9517581706189	17.9505969147583	5.3862242144648	27.4395082346964	22.6279674392676	0	24.7324203062878	0	13.286096058721	5.31678860400633	94.799017896663	0	23.0663982776867	20.3497814066584	18.858631417708	17.3790120030032	0	37.0019588946697	0	6.92373719969062	16.0519166706173	77.9823715150656	0	16.7207877099161	0	124.02	23.5783173167178	22.7603195111681	0	16.944765761229	33.0320908147805	12.1327341369232	31.45015847984	36.5286789139211	0	30.104268928949	4.73686295380005	49.050669715396	0	36.7286020110302	7.37932762847285	0.068242113562354	-0.510926091404666	14.2792779745927	-1.90409979722704	1.49223977891099	0	0.08	38	2	10	0	0	0	2	3	5	8	2	13	6	0	0	0	5	4.75542	129.6119	4.64839692758087
CHEMBL4166049	Cc1cc(=O)n(-c2ccccc2OC(F)(F)F)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)cc1	13.0174423460625	-4.98506877699865	13.0174423460625	0.162783663003756	0.332794559724293	536.47	517.318	536.141987748	198	0	0.572671987129208	-0.438189795122632	0.572671987129208	0.438189795122632	1.02564102564103	1.76923076923077	2.51282051282051	19.4224591133793	10.1807021847239	2.32324199852145	-2.14817610545948	2.29039901420761	-2.27511909566771	6.03293311759383	-0.274172118307856	1.37215829442465	1745.97097029758	27.733475560823	20.4311577886584	20.4311577886584	18.5863386528318	11.4032188435001	11.4032188435001	8.36483569031243	8.36483569031243	5.60838835408644	5.60838835408644	3.82718026959378	3.82718026959378	-5.2	537606887.912296	25.4495898771031	9.92824319632188	5.41547886745428	217.816870664894	19.3576141593978	23.4113954034997	11.4434398281324	5.87998833643537	11.4664466244035	6.36235885903038	9.58907436814364	9.96795704189442	9.78048474344623	13.1712451430245	12.1327341369232	54.9517581706189	24.9982688974354	5.3862242144648	27.4395082346964	22.6279674392676	0	24.315541433132	7.04767198267719	13.286096058721	5.31678860400633	94.799017896663	0	23.0663982776867	20.3497814066584	18.858631417708	17.3790120030032	0	36.5850800215139	7.04767198267719	6.92373719969062	16.0519166706173	77.9823715150656	0	16.7207877099161	0	113.16	23.5783173167178	22.7603195111681	0	16.944765761229	27.6458666003158	17.518958351388	31.45015847984	24.2654682738464	23.8779822705432	25.1202904080018	4.73686295380005	51.0072687829509	0	33.9822368756398	7.43124270279801	0.163642595719933	-0.483306117884888	14.3803742563108	-1.74838414967737	1.49479079931915	1.85546758815698	0.115384615384615	39	1	10	0	0	0	2	3	5	9	1	13	6	0	0	0	5	4.76582	134.2322	5.28735029837279
CHEMBL3394482	Cc1cc(=O)n2nc3nc4ccccc4cc3c2[nH]1	11.9151716427312	-0.145086923658352	11.9151716427312	0.145086923658352	0.519106715024585	250.261	240.181	250.08546094	92	0	0.274105278053941	-0.343088711578329	0.343088711578329	0.274105278053941	1.21052631578947	2.05263157894737	2.94736842105263	16.1408619238279	10.1671260389037	2.09932093929793	-1.96792313174891	2.20659205706246	-2.13674381735075	5.97668162677539	0.89857671823451	2.29332033697963	996.766932067206	12.9827631841959	10.2139906921015	10.2139906921015	9.22034669061228	6.00420894155071	6.00420894155071	4.60323675742119	4.60323675742119	3.22980048287948	3.22980048287948	2.36403539224575	2.36403539224575	-2.69	44156.1703347707	10.2527364746628	3.4125779906979	1.38142655958785	107.066754303864	4.98397852094721	5.64717722076773	5.64717722076773	0	5.55926689505201	0	4.79453718407182	4.98397852094721	4.51539789361562	5.09868180830104	18.1991012053848	19.0564713366138	17.1465192777749	10.9029249320811	0	27.5835035880813	0	19.5820367438111	0	6.92373719969062	0	52.445934484742	0	0	5.55926689505201	0	0	0	19.5820367438111	0	6.92373719969062	5.69392799484846	41.1927395948415	0	27.5835035880813	0	63.05	0	4.79453718407182	0	5.55926689505201	11.2943544415355	21.9830771413943	10.5817649620772	0	37.2555725419987	15.0666388501955	0	1.36462962962963	0	19.5887078766692	6.16291288737717	2.818745223398	0	11.375808899177	0	1.85586215041572	0	0.071428571428572	19	1	5	0	0	0	1	3	4	4	1	5	0	0	0	0	4	2.03242	73.3567	4.33254704711005
CHEMBL1927763	Cc1cc(C(=O)Nc2c(NC(=O)CCl)ccc3c2C(=O)c2ccccc2C3=O)c(C)o1	13.310141207203	-0.538675883933821	13.310141207203	0.016011432350718	0.468347742881351	436.851	419.715	436.082599324	156	0	0.258785790475744	-0.465825522241045	0.465825522241045	0.258785790475744	0.935483870967742	1.61290322580645	2.2258064516129	35.4956640592399	9.82471042257633	2.33399099133592	-2.22488330436555	2.36839245714721	-2.25522237540554	6.32495515692026	-0.113474551272884	1.87830905718387	1274.96638929666	22.2837280925172	16.6677645908425	17.4236935368609	14.8117695056879	9.4109436447995	9.94546612862435	7.07735817874827	7.34461942066069	5.01293545089161	5.25567501696582	3.64132888973599	3.7081442002141	-3.71	10631333.1868466	20.5582508612411	7.84718485296632	3.5297957647615	181.937763437222	15.050728145066	17.4004982827192	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	24.2654682738464	32.0465756047661	16.690354475091	22.5016755327611	23.5952996733406	46.3565617910325	0	0	0	13.8474743993812	16.513580652983	81.8023217754651	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	29.2608527964032	4.79453718407182	13.8474743993812	53.7213638484493	46.8817204162846	0	0	0	105.48	17.5976044050679	19.1781487362873	0	50.8552783991874	11.5204948377489	0	12.1327341369232	44.1793097416893	0	10.6335772080127	16.0180908272859	5.41376648819154	5.60872909967306	51.2360071460904	5.26434563177123	1.14904804887384	-1.20166645294651	10.9574573394045	0	3.35009047671972	0	0.130434782608696	31	2	7	1	0	1	2	1	3	5	2	8	4	0	0	0	4	4.10144	115.2339	5.36552272983927
CHEMBL4291361	Cc1cc(C)[n+](-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]	11.5907907113463	-4.94444444444445	11.5907907113463	0.015532407407407	0.274250300157942	437.814	421.686	437.029577772	154	0	0.318678988591481	-0.497459552821837	0.497459552821837	0.318678988591481	1.03571428571429	1.46428571428571	1.82142857142857	35.6565176551778	10.1424057665732	2.29897964236752	-2.16631757996545	2.32928068508574	-2.67906693047572	7.88772009151748	-1.99850262280721	6.96347735089413E-07	990.4427404304	22.0245795474528	14.780591219632	16.3530167465782	12.5187630734435	7.18295657598766	9.96370285360596	5.6410802294443	7.95843223293034	3.38785613128126	4.28062409811243	2.54089330459934	3.09268654335387	-2.39	354783.387401885	23.6490472471691	8.31835803006854	6.34636342556212	161.204243629702	5.10652739484071	0	11.3878559896969	10.0232911534076	11.4368981079675	5.68738627468356	10.1143182687656	32.1927483917687	4.56709964779136	10.2431402979525	0	12.4871886913876	38.1129426732277	9.81879452433544	51.8938530435631	15.7106774280911	0	0	5.13897373760794	25.6666950745896	0	51.3310940240059	0	11.4368981079675	28.3420510552312	5.68738627468356	5.74951183328391	0	18.4476354279873	10.0232911534076	41.12867016579	16.9513074813939	29.1609517493642	0	5.68738627468356	0	219.65	41.522124083663	23.6386426479352	0	5.68738627468356	11.3878559896969	17.6961856286202	4.56709964779136	13.8474743993812	19.0564713366138	0	23.7749514074398	58.685562904174	0	9.81401444528429	26.4137847484673	1.58500017059293	-0.622728647014361	5.47655565003779	0	5.37221896783405	-9.11329712826489	0.214285714285714	28	3	12	0	0	0	1	1	2	9	2	14	3	0	0	0	2	-3.60624	81.8774	3.85325198636936
CHEMBL4513524	Cc1cc(C)c(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(/C=C/C(=O)NO)cc2)c(C)c1	13.5593022561725	-0.83830405511863	13.5593022561725	0.294281683269987	0.135116204828193	510.594	480.354	510.22670544	194	0	0.266863337980053	-0.360888472856435	0.360888472856435	0.266863337980053	0.973684210526316	1.65789473684211	2.34210526315789	16.4668324058423	10.015143777542	2.2418683701818	-2.20434657940301	2.23559943919245	-2.45016661006946	6.02082240042263	-0.123712948836593	1.58135606343096	1496.05012173249	27.233475560823	21.4619690167329	21.4619690167329	18.2444224960654	12.2165830680199	12.2165830680199	9.28403325452031	9.28403325452031	6.35622520146097	6.35622520146097	4.51355536370364	4.51355536370364	-4.69	324945188.993075	26.3752175743303	11.5753372515167	6.16433694905858	220.278659698786	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	48.0280209709283	67.3001388780786	40.8474479998346	0	19.5908645769928	40.387870501653	0	15.7808637230747	0	33.2338740511458	5.31678860400633	106.317243313245	0	0	16.1136738061339	5.68738627468356	0	0	33.954611562927	16.0098959910697	20.7712115990719	38.1752461342538	72.9365343630631	0	16.9789450389149	0	123.32	17.856200287851	14.3836115522155	0	5.90717972935151	17.54772460632	38.8441171735526	17.632136811789	24.2654682738464	63.3662575814546	15.6175557289599	5.20725302477729	0	0	41.1736044894912	15.5360976279551	8.18157659960166	-1.36460150904727	17.5661623288499	4.83751363852336	5.90298015795942	0	0.166666666666667	38	5	8	0	0	0	3	1	4	4	5	8	8	0	0	0	4	4.59156	147.9448	5.33913452199613
CHEMBL4587101	Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2	11.6159259259259	-3.69828703703704	11.6159259259259	0.12462962962963	0.695855049472048	226.257	216.177	226.04121318	80	0	0.332684198700086	-0.305559952052678	0.332684198700086	0.305559952052678	1.2	1.86666666666667	2.53333333333333	32.2332721691838	10.1157931808306	2.2822048536047	-2.20097925663477	2.28698065181795	-2.39208773247123	7.89978956086052	0.25582566780988	2.7841172492788	548.721038858531	11.2151784706943	8.28769370023471	9.10419028116243	6.89868403267067	4.35040630740838	5.83356955500277	3.51457854799563	5.16540267424156	2.19878779669503	3.55391717656692	1.61680660098652	2.84365719196433	-1.56	1875.89679768493	9.97483321951182	2.96317441088423	1.56439264827505	87.5424206688325	5.31678860400633	4.89548347551778	0	0	10.0232911534076	6.03111451233807	0	17.9344290328528	0	0	6.06636706846161	31.0407444512369	0	5.68738627468356	13.2123341684008	21.7417919404292	0	4.72209486445209	0	18.742957874899	5.31678860400633	23.2596371203172	0	0	10.0388834684584	10.4819234587554	0	0	14.448911496667	10.0232911534076	13.8474743993812	11.126902983394	17.028217612441	0	0	0	75.27	16.0544056657457	13.2123341684008	0	4.89548347551778	5.68738627468356	11.126902983394	6.06636706846161	13.8474743993812	10.7884619329137	5.31678860400633	0	25.1202777777778	0	11.2018065003779	2.48178240740741	1.94495275888133	0	2.6377806122449	0	3.56168698034769	-3.69828703703704	0.222222222222222	15	2	5	0	1	1	1	0	1	3	2	6	0	0	0	0	2	1.12724	55.2562	5.64307839418608
CHEMBL3394483	Cc1cc(Cl)n2nc3nc4ccccc4cc3c2n1	6.19818030710226	0.54588529856387	6.19818030710226	0.54588529856387	0.459211643239889	268.707	259.635	268.051573968	92	0	0.184045644716941	-0.233117436810684	0.233117436810684	0.184045644716941	1.10526315789474	1.94736842105263	2.84210526315789	35.4956966150358	10.1672004683246	2.11217243092118	-1.97814015590108	2.23918424453023	-1.93036155125995	6.2952128510985	0.93966465706674	2.25915916629833	942.298316638771	12.9827631841959	10.1309204701468	10.8868494161653	9.22034669061228	5.93628062832335	6.31424510133257	4.50789497909789	4.89514372027959	3.15268274966104	3.42190001485374	2.29207785607926	2.56783241218295	-2.2	44156.1703347707	10.6977655341292	3.64820374430764	1.49919882015306	113.208498430702	0	5.15310981689279	11.2943544415355	0	0	0	0	14.48335493551	0	5.09868180830104	29.8000410956173	25.1228384050754	11.0801522093133	10.9029249320811	0	39.1844434783138	0	19.5820367438111	0	6.92373719969062	0	47.2452402225109	0	0	0	0	0	11.6009398902325	19.5820367438111	0	6.92373719969062	5.69392799484846	36.3982024107697	5.15310981689279	27.5835035880813	0	43.08	0	0	0	0	10.8002870376605	27.630254362162	0	10.5817649620772	31.1892054735371	21.1330059186571	11.6009398902325	1.63006172839506	6.19818030710226	9.06255936633913	6.95706065759637	3.2043168409339	0	11.8097367269953	0	1.91586215041572	0	0.071428571428572	19	0	4	0	0	0	1	3	4	4	0	5	0	0	0	0	4	3.39252	75.541	6.04575749056068
CHEMBL3393075	Cc1cc(N(C)C)n2nc3nc4ccccc4cc3c2n1	4.65455782312925	0.731388888888889	4.65455782312925	0.731388888888889	0.536519152289786	277.331	262.211	277.13274548	104	0	0.1840710880731	-0.362567565572909	0.362567565572909	0.1840710880731	1.04761904761905	1.85714285714286	2.66666666666667	15.3441336911471	10.1664881988355	2.13213789696023	-2.13529235924231	2.24842600661649	-2.14044566726634	5.98197049380153	0.895887266635141	2.19974188574364	984.133931269007	14.5601134533856	12.2001695926375	12.2001695926375	10.1310302931352	6.86533238056863	6.86533238056863	5.43779724438054	5.43779724438054	3.63554408879864	3.63554408879864	2.63588133744725	2.63588133744725	-2.69	108082.723546657	12.0813531847913	4.15007289041086	1.73849471310592	121.394950102817	4.89990973085048	5.81786277783503	11.2943544415355	0	0	0	0	9.96795704189442	4.51539789361562	5.09868180830104	18.1991012053848	19.0564713366138	31.2418632431292	10.9029249320811	0	33.4013663659163	0	19.5820367438111	0	6.92373719969062	18.9952536962049	42.0921304056181	0	0	4.89990973085048	5.81786277783503	0	0	33.6773807091654	0	6.92373719969062	5.69392799484846	36.3982024107697	0	27.5835035880813	0	46.32	0	0	0	0	0	39.0952943607648	0	0	54.6998570633575	27.1993729871187	0	1.86462962962963	0	11.3370119992441	6.72171296296296	3.51346555597548	0.999589002267574	12.2210450260351	0	2.00030659486017	4.00890589569161	0.1875	21	0	5	0	0	0	1	3	4	5	0	5	1	0	0	0	4	2.80512	84.8580000000001	4.0515870342214
CHEMBL3394484	Cc1cc(N2CCOCC2)n2nc3nc4ccccc4cc3c2n1	5.47542153783766	0.737323554421769	5.47542153783766	0.737323554421769	0.539605661733016	319.368	302.232	319.143310164	120	0	0.184071091215149	-0.377775879323703	0.377775879323703	0.184071091215149	1.04166666666667	1.875	2.75	16.4775454178832	10.1661019201156	2.18326502760044	-2.28473569083883	2.26043021415519	-2.37123533497105	5.98223046289814	0.121911507465777	1.82290239187469	1065.26659583539	16.0956473593183	13.4368450078476	13.4368450078476	11.7928263356837	8.18071099079201	8.18071099079201	6.1427906483432	6.1427906483432	4.51242462532053	4.51242462532053	3.33503339674245	3.33503339674245	-2.73	780740.397240052	13.6856208320146	5.13925602329493	2.031444581172	138.232548407588	9.63677268465053	5.81786277783503	11.2943544415355	0	0	0	0	9.96795704189442	4.51539789361562	5.09868180830104	18.1991012053848	19.0564713366138	30.2360320896	24.1166888611069	4.73686295380005	33.4013663659163	0	19.5820367438111	0	6.92373719969062	31.2031864717015	42.0921304056181	0	0	4.89990973085048	5.81786277783503	0	0	45.8853134846621	4.73686295380005	6.92373719969062	5.69392799484846	36.3982024107697	0	27.5835035880813	0	55.55	0	0	0	0	0	65.3985711016158	0	0	29.6382362986911	23.0990109362353	19.8035018039955	7.40088450080063	0	11.7466732016881	6.84218377320064	3.5444957010582	1.05820011337869	12.3349865659967	0	5.23924281054377	0	0.277777777777778	24	0	6	0	1	1	1	3	4	6	0	6	1	0	1	1	5	2.57572	93.563	4.10623823794206
CHEMBL3394487	Cc1cc(NCCCN(C)C)n2nc3nc4ccccc4cc3c2n1	4.69996638007055	0.729760671243806	4.69996638007055	0.729760671243806	0.568409387088974	334.427	312.251	334.190594704	128	0	0.184070958956952	-0.369849160958101	0.369849160958101	0.184070958956952	1.12	1.96	2.8	15.3156971983335	10.1665165419861	2.12431973858193	-2.11427532321507	2.24209108443404	-2.16934493721185	5.98182912441724	0.404853754104927	1.79258681193826	1050.0255142794	17.3885405781318	14.8214899361972	14.8214899361972	12.1141935407296	8.56150673942876	8.56150673942876	6.65401758585296	6.65401758585296	4.28436778807608	4.28436778807608	3.07425345698823	3.07425345698823	-2.73	749625.891905974	15.7777370179662	6.29152898568514	3.00472191359937	146.039638629615	10.2166983348568	5.81786277783503	11.2943544415355	0	0	0	0	9.96795704189442	4.51539789361562	5.09868180830104	18.1991012053848	46.1173933308068	23.6912756836874	10.9029249320811	0	33.4013663659163	0	24.4819464746616	0	13.3445588226166	32.5016453811859	42.0921304056181	0	0	5.31678860400633	5.81786277783503	0	0	51.6668032518411	0	6.92373719969062	12.1147496177745	36.3982024107697	0	27.5835035880813	0	58.35	0	0	0	0	0	58.605628795516	0	0	35.7046033671527	36.4447764371344	15.0666388501955	1.87421296296296	0	11.5861670738339	10.2729875469982	3.5043449942981	0.96140022675737	12.2687772616827	1.06824200397433	3.95326260635108	4.17727198980807	0.31578947368421	25	1	6	0	0	0	1	3	4	6	1	6	5	0	0	0	4	3.10272	102.1917	4.21824462534753
CHEMBL3394485	Cc1cc(NCCN(C)C)n2nc3nc4ccccc4cc3c2n1	4.68624803162006	0.724499611573024	4.68624803162006	0.724499611573024	0.626384829199711	320.4	300.24	320.17494464	122	0	0.184070958983587	-0.368611694604851	0.368611694604851	0.184070958983587	1.125	1.95833333333333	2.79166666666667	15.3177654934342	10.1665697470485	2.12445984007812	-2.12110094146668	2.24134268456331	-2.21413395749485	5.98182751325684	0.42466309573775	1.89136683059771	1033.90755288478	16.6814337969452	14.1143831550106	14.1143831550106	11.6141935407296	8.06150673942876	8.06150673942876	6.30046419525969	6.30046419525969	4.06128060864602	4.06128060864602	2.87008889900634	2.87008889900634	-2.73	456012.048438109	14.8366357515854	5.72166026118026	2.54531208142037	139.674696515219	10.2166983348568	5.81786277783503	11.2943544415355	0	0	0	0	9.96795704189442	4.51539789361562	5.09868180830104	18.1991012053848	33.1518153019682	30.2360320896	10.9029249320811	0	33.4013663659163	0	24.4819464746616	0	6.92373719969062	32.5016453811859	42.0921304056181	0	0	5.31678860400633	5.81786277783503	0	0	51.6668032518411	0	6.92373719969062	5.69392799484846	36.3982024107697	0	27.5835035880813	0	58.35	0	0	0	0	0	52.18480717259	0	0	35.7046033671527	51.5114152873299	0	1.86032407407407	0	11.5156964128244	10.2063030785853	3.48159481873813	0.945746409674981	12.2335066260332	0	3.79899345270197	4.12450179403462	0.277777777777778	24	1	6	0	0	0	1	3	4	6	1	6	4	0	0	0	4	2.71262	97.5747	4.09799710864927
CHEMBL3289351	Cc1cc(Nc2ccc(Br)cc2)nc(SCc2nc3ccccc3[nH]2)n1	4.60763766849332	0.690334418968077	4.60763766849332	0.690334418968077	0.327780591034092	426.343	410.215	425.030978612	130	0	0.189675065857009	-0.341264543561189	0.341264543561189	0.189675065857009	1.03846153846154	1.84615384615385	2.65384615384615	79.9187312236006	10.2917432535928	2.0705019762173	-2.07958140504236	2.2349857655235	-1.98381988638781	9.10300013236953	0.934697722800117	1.48946754481242	1012.43040251223	17.9325106525018	14.0311127538661	16.4336058739086	12.6529996809898	8.10304343684968	9.88164026606052	5.79835493306132	7.65652910271274	3.7267331198753	5.11394628796414	2.55791002765582	3.59621858080833	-2.38	1378314.40972556	17.0548927301967	7.47078773973259	4.05372449644665	163.365764470622	10.3007671249535	11.642267275835	5.15643648182071	0	0	0	0	14.9519355628416	0	0	39.8245629842637	43.3219396104603	21.920400853826	16.7862550419793	0	50.2304793350916	0	19.9359140837888	0	17.8330272882581	5.31678860400633	70.5883556248353	0	0	5.31678860400633	11.5052490525186	0	27.6918288473405	19.9359140837888	5.75285360674679	6.92373719969062	11.5183324928484	64.2264596138076	0	11.0334014352325	0	66.49	0	0	0	0	5.75285360674679	43.6861389782526	0	11.7618849493911	61.5210408158451	41.1826465857445	0	1.04536795582431	5.01042241655934	17.0580914090269	4.05022730504558	3.93329743702399	2.39464307144141	17.9527024679407	0	1.97191460380448	0	0.105263157894737	26	2	5	0	0	0	2	2	4	5	2	7	5	0	0	0	4	5.45972	109.8484	4.43074316667139
CHEMBL3289350	Cc1cc(Nc2ccc(Cl)cc2)nc(SCc2nc3ccccc3[nH]2)n1	5.9282326356888	0.679085566810134	5.9282326356888	0.679085566810134	0.359998485472701	381.892	365.764	381.081494192	130	0	0.189675065857029	-0.341264543561189	0.341264543561189	0.189675065857029	1.03846153846154	1.84615384615385	2.65384615384615	35.4956919828468	10.2891590075869	2.07062740709185	-2.07917882252332	2.23424007566125	-1.98370914387461	7.97908717811607	0.934709109607776	1.48946754481242	1012.43040251223	17.9325106525018	14.0311127538661	15.6035382808123	12.6529996809898	8.10304343684968	9.46660646951239	5.79835493306132	7.17728935439304	3.7267331198753	4.83725709026539	2.55791002765582	3.45787398195895	-2.57	1378314.40972556	16.8747174404967	7.35248185570229	3.97605748769484	159.801483091862	10.3007671249535	11.642267275835	5.15643648182071	0	0	0	0	14.9519355628416	0	0	35.4955589765469	43.3219396104603	22.470314651735	16.7862550419793	0	45.9014753273747	0	19.9359140837888	0	17.8330272882581	5.31678860400633	71.1382694227442	0	0	5.31678860400633	11.5052490525186	0	23.3628248396236	19.9359140837888	5.75285360674679	6.92373719969062	11.5183324928484	59.7537400979752	5.02263331374133	11.0334014352325	0	66.49	0	0	0	0	15.9319234023088	34.0569829805995	0	11.7618849493911	61.5210408158451	25.2527026877952	11.6009398902325	0	7.48124499186584	17.0071051130045	4.70070500023888	3.84816026281274	2.34616428101187	17.4360946361506	0	1.95830349269337	0	0.105263157894737	26	2	5	0	0	0	2	2	4	5	2	7	5	0	0	0	4	5.35062	107.1584	4.44393884099047
CHEMBL3289349	Cc1cc(Nc2ccc(F)cc2)nc(SCc2nc3ccccc3[nH]2)n1	13.026614596882	-0.267132044175695	13.026614596882	0.267132044175695	0.391381813909487	365.437	349.309	365.111044732	130	0	0.189675065857112	-0.341264543561189	0.341264543561189	0.189675065857112	1.03846153846154	1.84615384615385	2.65384615384615	32.1665549900327	10.2808271462717	2.07115299686627	-2.07786164586235	2.22944156895191	-1.98532132774935	7.97908554046576	0.627819844848404	1.48946754481242	1012.43040251223	17.9325106525018	14.0311127538661	14.8476093347939	12.6529996809898	8.10304343684968	9.08864199650316	5.79835493306132	6.74085357392105	3.7267331198753	4.58528077492591	2.55791002765582	3.33188582428921	-2.93	1378314.40972556	16.5337055321095	7.12994586318042	3.83063598375309	153.663752267907	10.3007671249535	17.4594881168809	5.15643648182071	0	0	0	0	19.3423506105164	0	0	23.8946190863143	43.3219396104603	17.4476813379936	16.7862550419793	4.39041504767482	34.3005354371422	0	19.9359140837888	0	17.8330272882581	5.31678860400633	71.9328569500488	0	0	5.31678860400633	15.8956641001934	0	11.7618849493911	19.9359140837888	5.75285360674679	12.7409580407365	11.5183324928484	59.7537400979752	0	11.0334014352325	0	66.49	0	4.39041504767482	0	5.8172208410459	16.7271528664025	28.2391202027645	23.8946190863143	12.1327341369232	37.2555725419987	25.2527026877952	0	13.026614596882	1.51412346728815	16.8614299815121	3.83957915689743	3.60491119363775	1.94052140703746	15.9600722596073	0	1.91941460380448	0	0.105263157894737	26	2	5	0	0	0	2	2	4	5	2	7	5	0	0	0	4	4.83632	102.1064	4.25049557612386
CHEMBL1950245	Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)c(C)c1Cl	11.6384299858088	-3.80413064523026	11.6384299858088	0.019905756354169	0.517634957222332	490.412	469.244	489.068067892	166	0	0.237547721743578	-0.507239813477816	0.507239813477816	0.237547721743578	1.0625	1.6875	2.28125	35.496786157203	9.93948867063926	2.32096227999984	-2.23844443861287	2.40547974437042	-2.18621368128748	7.88761907659983	0.472833949509136	1.82544038737294	1322.08774811182	23.2063778233275	17.3802743461824	19.708628819147	15.0575692137037	9.80070498990052	12.1029534138405	7.72821995585455	10.1040432668033	5.54333597177639	7.30610805690697	3.93493266708738	4.72540624154228	-2.58	14073852.7178941	22.6081379533962	8.40530141338737	4.21071241338934	196.491195921764	5.10652739484071	5.74951183328391	0	10.0232911534076	0	0	5.00891252395453	13.5567707219369	5.10140752573972	0	35.3346139173882	73.0023983537035	22.0295397421057	22.33639558212	13.5243243791696	44.6242422113269	0	0	10.2403812633477	31.205620326973	5.00891252395453	86.8963762104251	0	5.74951183328391	10.1478862615625	5.68738627468356	5.74951183328391	23.201879780465	19.2360093819403	10.0232911534076	13.8474743993812	34.716468418862	64.594194617412	10.0452666274827	0	0	95.99	10.0232911534076	13.5243243791696	0	16.6868361379496	33.4286110195599	16.690354475091	12.1327341369232	23.2080137293394	38.1129426732277	0	33.4422610438127	23.2768599716176	12.5259714306974	0.019905756354169	23.7241324757514	4.47242399970049	0.115212210228445	15.1088249611139	0.506310665469892	3.69337806318589	-3.80413064523026	0.173913043478261	32	3	6	0	1	1	3	0	3	5	2	9	4	0	0	0	4	5.31894	128.232	5.03574036980315
CHEMBL1950248	Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(N(C)C)cc3)C2)c(C)c1Cl	11.7019421756946	-3.80229066422361	11.7019421756946	0.032723325989921	0.529359729434022	499.036	471.82	498.149239404	178	0	0.237547721743578	-0.507239813477816	0.507239813477816	0.237547721743578	1.08823529411765	1.70588235294118	2.26470588235294	35.4956929406512	9.93782646005579	2.32182468101238	-2.24480868808528	2.40668134727448	-2.18972391512782	7.88761951252608	0.472833465509394	1.81109938867244	1368.76485554188	24.7837280925172	19.4495234686731	21.0219489956193	15.9682528162267	10.7297567421458	12.6540406930766	8.66262814636564	10.6020156768424	6.08281679210096	7.59361256189206	4.24461658450248	4.90910200128763	-3.07	34512020.2983177	24.0672037348439	8.94128207822651	4.48570165672083	204.677647593879	10.0064371256912	5.74951183328391	0	10.0232911534076	0	0	5.00891252395453	13.5567707219369	5.10140752573972	0	23.7336740271557	73.0023983537035	36.7896366684023	22.33639558212	13.5243243791696	38.7106885957779	0	0	10.2403812633477	31.205620326973	24.0041662201594	81.8737428966838	0	5.74951183328391	15.047795992413	11.3747725493671	5.74951183328391	11.6009398902325	33.3313533472947	10.0232911534076	13.8474743993812	34.716468418862	64.594194617412	5.02263331374133	0	0	99.23	10.0232911534076	13.5243243791696	0	16.6868361379496	28.4059777058186	22.3777407497746	12.1327341369232	18.1991012053848	49.9843747564639	12.1327341369232	21.8413211535802	23.4038843513892	6.49408483552994	2.06030949508819	23.3225498654225	5.70834281869854	0.130813679466278	15.9850763651888	0.533769565696649	3.72331704417383	0.165629757123872	0.24	34	3	7	0	1	1	3	0	3	6	2	9	5	0	0	0	4	4.73154	137.549	5.35261702988538
CHEMBL289277	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	12.3768518518518	-0.634629629629629	12.3768518518518	0.064814814814815	0.579495229765943	270.24	260.16	270.05282342	100	0	0.201472696029409	-0.507797318863686	0.507797318863686	0.201472696029409	0.75	1.3	1.95	16.26905706737	9.8201523908155	2.34353844678639	-2.19471983092961	2.38376154426631	-2.20958248887568	6.29938426459478	0.097359112457068	2.39567533005391	725.836261781549	14.6019298166425	10.4675384441861	10.4675384441861	9.39675460551533	5.8884697604723	5.8884697604723	4.75231214320519	4.75231214320519	3.30755204185019	3.30755204185019	2.48475262791035	2.48475262791035	-2.82	30603.6160696434	12.2259605015217	3.83503947572517	1.49531186747771	113.283237971897	15.3195821845221	17.2485354998517	5.78324494636494	5.78324494636494	0	0	9.58907436814364	0	0	0	0	30.6862898967724	17.1932700518556	11.126902983394	24.9086565526658	11.5664898927299	0	0	0	6.92373719969062	0	52.0827257323314	0	17.2485354998517	0	0	17.2485354998517	0	26.886072077252	0	6.92373719969062	37.4063318266286	24.2654682738464	0	0	0	94.83	17.3160017260138	24.9086565526658	0	33.7528296333558	5.563451491697	12.1327341369232	12.1327341369232	6.92373719969062	0	0	0	0	0	24.7407823129252	29.1314682539682	0.332192460317461	-2.22909722222222	5.0036114260519	0	1.6877094356261	0	0.066666666666667	20	3	5	1	0	1	2	0	2	5	3	5	0	0	0	0	3	1.88722	69.4804	4.45593195564972
CHEMBL51483	Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O	12.0005864319535	-0.661136781388405	12.0005864319535	0.005120884773663	0.131235768538484	518.562	488.322	518.19406792	198	0	0.168751639323339	-0.506613752013503	0.506613752013503	0.168751639323339	0.552631578947368	0.868421052631579	1.13157894736842	16.309535792156	9.82983260301383	2.29271791563287	-2.2281555519413	2.53714746591622	-2.00655059398243	6.13743083239467	0.110903839016184	2.27474342915319	1554.0159185859	28.3754325085387	21.9638797690652	21.9638797690652	17.7919065354318	12.1818474608079	12.1818474608079	10.273495469602	10.273495469602	7.2247590556496	7.2247590556496	5.60212953425625	5.60212953425625	-4.46	141736305.720854	26.5987403147281	9.13110351007032	3.51057243355973	218.589694246261	30.6391643690442	11.4990236665678	35.5703683793947	0	0	0	9.58907436814364	0	0	0	39.8276829356857	47.5826379040276	33.0262543957176	11.126902983394	40.2282387371879	34.1172179041183	0	0	0	53.3782352904665	0	45.5134430871052	0	45.6239739830974	0	0	34.4970709997034	0	43.2114854153033	0	13.8474743993812	82.5005442094109	12.1327341369232	0	32.6717998412532	0	155.52	34.4970709997034	40.2282387371879	0	44.8620664880404	45.5985754419767	0	0	53.675157335067	0	0	0	0	0	24.0011728639069	66.3713514625958	1.33087850434532	-3.57299857307031	3.3123652053414	0.681857051411525	10.542040152136	0	0.266666666666667	38	6	8	0	0	0	4	0	4	8	6	8	5	0	0	0	4	6.38224000000001	145.3058	4.84479100252589
CHEMBL3288604	Cc1cc2ccc3c(c2o1)C(=O)C=CC3=O	11.7552815570673	-0.171712962962963	11.7552815570673	0.147636054421769	0.674026898510135	212.204	204.14	212.047344116	78	0	0.189997783095443	-0.460569502230879	0.460569502230879	0.189997783095443	1.0625	1.8125	2.625	16.3392572379453	9.93224262285209	2.22949575944865	-2.07842111937622	2.28284819253879	-2.10895392402551	6.25585845323053	0.099423135174215	2.46539948812741	659.112697810317	11.2840925714467	8.61149621733972	8.61149621733972	7.66470379794645	4.96521405516327	4.96521405516327	3.82535933791503	3.82535933791503	2.70790279710617	2.70790279710617	2.00628143783701	2.00628143783701	-2.16	7295.62489797327	9.09401744719926	2.91719355566447	1.08311423788265	91.3597175016661	4.41715093705335	11.3432675605167	11.5664898927299	0	0	0	9.58907436814364	0	0	0	6.06636706846161	31.2085115502816	10.9496757061618	5.563451491697	14.006225305197	22.5357342488369	0	0	0	6.92373719969062	0	47.238291821321	0	0	0	0	0	0	11.5664898927299	0	6.92373719969062	26.4762247704121	34.7682923561059	0	10.969244356107	0	47.28	0	9.58907436814364	0	11.5664898927299	16.7099231250362	11.1464716333392	12.1520402136678	12.1327341369232	12.9901042681522	0	4.41715093705335	5.47810185185185	0	23.3561427626606	0.854351851851852	1.32421296296296	0.41509731670446	5.33041288737717	2.59152494331066	1.81682208994709	0	0.076923076923077	16	0	3	1	0	1	1	1	2	3	0	3	0	0	0	0	3	2.67642	58.752	4.73992861201493
CHEMBL1825050	Cc1cc2nc(-c3c(N)ncc(C#N)c3-c3ccc(Cl)cc3)[nH]c2cc1C	9.62167155547898	0.311527777777778	9.62167155547898	0.311527777777778	0.515887332206274	373.847	357.719	373.109423192	132	0	0.14240857775515	-0.383069612021295	0.383069612021295	0.14240857775515	1.07407407407407	1.77777777777778	2.48148148148148	35.4956916977473	9.95748000369056	2.19673353808428	-2.11746563747497	2.3746230342185	-2.00318975675623	6.30204870551976	1.26587083908553	2.02883838247342	1177.27508290092	19.1290275541379	14.8384074130261	15.5943363590446	12.9735655482363	8.39502632986649	8.77299080287571	6.46483713973876	6.90127292021074	4.69572073416893	4.94769704950842	3.15473895033611	3.28072710800585	-3.36	1818209.64719842	17.0738662987312	6.41923887097774	2.9030055367711	161.00627539482	10.7176459981094	17.7114885886272	0	0	0	0	0	9.96795704189442	5.26189155473849	0	23.7336740271557	54.8032971483187	16.7829283770514	22.1603044186265	0	28.4522041033001	5.26189155473849	14.9519355628416	0	13.8474743993812	5.73366747716219	64.3080337712151	0	28.5839802858832	5.73366747716219	5.81786277783503	0	11.6009398902325	14.9519355628416	0	25.178587266912	16.690354475091	42.5950459823827	5.02263331374133	33.5481604083234	0	91.38	0	5.26189155473849	0	0	33.3552550646673	22.1603044186265	11.7602950633101	12.1327341369232	18.1991012053848	35.9510198225295	22.3185858883419	0	6.02334247689706	12.2453596886285	10.2425263835213	12.8682889091851	0.896759259259259	13.5760481405219	1.48583769001428	4.10628189641704	0	0.095238095238095	27	3	5	0	0	0	2	2	4	4	2	6	2	0	0	0	4	5.01602	108.3721	4.18111458540599
CHEMBL1765299	Cc1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c24)-c2ccccc2C3=O)cc1C	13.2317260330058	-0.630930282606869	13.2317260330058	0.167751795162509	0.474514841773708	369.38	354.26	369.11134134	136	0	0.326845025602212	-0.291285535770752	0.326845025602212	0.291285535770752	0.821428571428571	1.57142857142857	2.32142857142857	16.1561800125924	9.92856711523932	2.32900622614349	-2.12351523522749	2.42179272683441	-2.23350566453183	6.26030053555449	0.103914246930033	2.01651158314429	1444.11390608663	19.5766213113306	15.2134103512189	15.2134103512189	13.4523974981812	8.87497017209796	8.87497017209796	7.01601131773011	7.01601131773011	5.33272735645965	5.33272735645965	3.82518283296344	3.82518283296344	-3.8	3461526.13541888	16.3792163372064	5.59650716579215	2.14514151065092	158.459761495992	0	5.64717722076773	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	9.77851570501903	0	0	42.4645694792313	30.5378288744722	16.690354475091	16.6436037010103	4.79453718407182	16.8166463815975	0	14.9519355628416	0	13.8474743993812	0	85.5564601074184	0	22.3842824699395	11.2490102932555	0	0	0	20.7351805092066	0	13.8474743993812	27.0483431508598	52.0536438473749	0	33.417683905172	0	95.68	11.2490102932555	14.3836115522155	0	16.8166463815975	27.9477339616364	16.690354475091	0	12.1327341369232	44.1793097416893	14.9519355628416	0	0	0	47.1387159952875	0.21088813303099	4.5043397266314	-0.167751795162509	13.0036812116822	0	3.97679339519707	0	0.090909090909091	28	2	6	1	0	1	2	2	4	4	2	6	1	0	0	0	5	3.10664	106.7629	6.31875876262441
CHEMBL4245230	Cc1ccc(-c2c3c(nc4cnc5ccccc5c24)-c2ccccc2OC3)cc1	6.14116024187453	0.509073601662887	6.14116024187453	0.509073601662887	0.322163725120166	374.443	356.299	374.141913196	138	0	0.128720004781968	-0.488095027070979	0.488095027070979	0.128720004781968	0.827586206896552	1.62068965517241	2.51724137931034	16.4785837123642	9.89383688045243	2.24780938880394	-2.2412060828236	2.44108524384874	-2.09527086134156	6.1322105679582	0.302072287920743	1.80828406763317	1404.3935717794	19.3716682412572	16.0153357621155	16.0153357621155	14.2928263356837	9.7901148314371	9.7901148314371	7.50041190232354	7.50041190232354	5.67975912567859	5.67975912567859	4.27573062517331	4.27573062517331	-3.72	10412214.5938671	16.2540912208206	6.1436707605952	2.44014452637454	168.185814861759	4.73686295380005	12.3563937977968	0	0	0	0	4.98397852094721	4.98397852094721	0	0	60.1607551078515	30.6862898967724	27.4628029040206	22.9241730016941	4.73686295380005	21.8058498641621	0	9.96795704189442	0	13.5306191642035	0	90.1201513765464	0	28.1337943032234	4.73686295380005	0	5.74951183328391	0	9.96795704189442	6.60688196451292	6.92373719969062	11.126902983394	78.9932483931524	0	44.1901323341016	0	35.01	0	0	0	0	6.60688196451292	44.3761926756885	16.690354475091	0	30.4623118454595	60.4386522683307	9.72084147474726	6.14116024187453	0	9.73782483518099	2.260109074494	8.67438622529667	0.884680072646342	25.1158902927179	1.89654053287982	2.62274205824305	0	0.076923076923077	29	0	3	0	1	1	3	2	5	3	0	3	1	0	0	0	6	6.31782	116.985	5.29895036927086
CHEMBL4241696	Cc1ccc(-c2c3c(nc4cnc5ccccc5c24)-c2ccccc2OC3)cc1.Cl	6.14116024187453	0	6.14116024187453	0	0.286882308288069	410.904	391.752	410.118590908	146	0	0.128720004781968	-0.488095027070979	0.488095027070979	0.128720004781968	0.833333333333333	1.6	2.46666666666667	35.453001373877	9.89383688026509	2.24781767947745	-2.24120608743624	2.4410969920817	-2.09527086611147	6.13226038500766	0.302072269165876	1.9266648386018E-06	1410.71884078896	19.3716682412572	16.4235840525793	17.2400806335071	14.2928263356837	9.7901148314371	9.7901148314371	7.50041190232354	7.50041190232354	5.67975912567859	5.67975912567859	4.27573062517331	4.27573062517331	-3.43	10412214.5938671	18.5892613380339	7.11751785221164	2.74084254252338	180.338908114309	4.73686295380005	12.3563937977968	0	0	0	0	4.98397852094721	4.98397852094721	0	12.40703316118	60.1607551078515	30.6862898967724	27.4628029040206	22.9241730016941	4.73686295380005	34.2128830253421	0	9.96795704189442	0	13.5306191642035	0	90.1201513765464	0	28.1337943032234	4.73686295380005	0	5.74951183328391	12.40703316118	9.96795704189442	6.60688196451292	6.92373719969062	11.126902983394	78.9932483931524	0	44.1901323341016	0	35.01	0	0	0	12.40703316118	6.60688196451292	44.3761926756885	16.690354475091	0	30.4623118454595	60.4386522683307	9.72084147474726	6.14116024187453	0	9.73782483518099	2.260109074494	8.67438622529667	0.884680072646342	25.1158902927179	1.89654053287982	2.62274205824305	0	0.076923076923077	30	0	3	0	1	1	3	2	5	3	0	4	1	0	0	0	6	6.73962000000001	124.233	5.81587664576033
CHEMBL3775331	Cc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)ncn2)cc1	14.7073270976353	-0.614509354823693	14.7073270976353	0.032770728917013	0.376574900166234	439.45	421.306	439.144453036	162	0	0.273902880604391	-0.453453113237698	0.453453113237698	0.273902880604391	0.96969696969697	1.81818181818182	2.63636363636364	19.1422618420151	10.0922621845985	2.13442224686736	-2.10127036215001	2.30788472153004	-2.13869719299794	6.02927909509236	0.101732719624576	1.33061823105527	1463.69881759393	22.7858818036303	17.541655339902	17.541655339902	16.0636832835128	10.1662151510911	10.1662151510911	7.40494097040474	7.40494097040474	5.07688919817407	5.07688919817407	3.36316740979972	3.36316740979972	-4.59	55565432.0983324	20.3203527476606	8.50561904412766	4.2659107724755	187.872803778156	15.0376300787536	23.4179371236646	11.5667326743298	0	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	29.8289197655434	37.2555725419987	29.7108919780683	11.0801522093133	13.9218151855467	22.6279674392676	0	19.9359140837888	0	6.92373719969062	5.31678860400633	96.4592782301981	0	22.7564031531133	10.0536515578064	10.0778013223584	11.4990236665678	0	25.8430938131403	0	12.7409580407365	16.0519166706173	79.3846779026068	0	22.290780921778	0	92.79	11.7244005703974	9.18495223174664	0	17.1308261028159	17.0906170489001	16.5131271978588	18.4600542116878	36.6591554170726	31.1892054735371	25.2527026877952	4.73686295380005	20.4374659075079	0	28.1399865035151	3.40200030701444	3.72118095664364	-0.578450402175929	17.0740713753317	4.64110489814416	1.99597378735239	0	0.04	33	2	7	0	0	0	2	3	5	5	2	8	5	0	0	0	5	5.51202	122.7259	4.60345196201287
CHEMBL3775310	Cc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)ncn2)cc1	12.7014846389147	-0.307782388233326	12.7014846389147	0.294015821089685	0.397785469316135	421.46	402.308	421.153874848	156	0	0.273901283895685	-0.456543499522267	0.456543499522267	0.273901283895685	0.9375	1.75	2.5625	16.4809950769045	10.0923328448275	2.10945465440181	-2.08957137833069	2.28635188059495	-2.13557027573688	6.02905757418604	0.101734378610837	1.29258722730033	1392.33581624376	21.9156383156272	17.2410411360824	17.2410411360824	15.6529996809898	10.0605662479198	10.0605662479198	7.28411726272401	7.28411726272401	5.00721899496562	5.00721899496562	3.3166173485314	3.3166173485314	-4.52	38570278.8580853	19.4438938984676	8.3114331485362	4.03975040309113	183.70726837523	15.0376300787536	29.1674489569485	0	0	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	29.8289197655434	49.3883066789219	23.6445249096067	11.0801522093133	9.53140013787187	22.6279674392676	0	19.9359140837888	0	6.92373719969062	5.31678860400633	96.7084244576139	0	22.7564031531133	10.0536515578064	5.68738627468356	11.4990236665678	0	25.8430938131403	0	6.92373719969062	16.0519166706173	85.4510449710685	0	22.290780921778	0	92.79	0	4.79453718407182	0	5.90717972935151	28.5742659309483	22.1603044186265	6.32732007476454	36.5286789139211	49.5187831820734	25.2527026877952	4.73686295380005	5.97435177283558	0	28.4187995179184	3.7637595662737	4.48732174020888	1.05152191561073	20.5361908700278	4.91010763812904	2.02461364566258	0	0.04	32	2	7	0	0	0	2	3	5	5	2	7	5	0	0	0	5	5.37292	122.7679	5.00524305541237
CHEMBL118	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	13.1254835182721	-4.60591713382884	13.1254835182721	0.137651034823428	0.754105329816757	381.379	367.267	381.075882348	136	0	0.434698535008991	-0.232504849222593	0.434698535008991	0.232504849222593	1	1.57692307692308	2.07692307692308	32.2331166263195	10.0945788216228	2.34914762680487	-2.08532126293828	2.32974722887108	-2.11961668491613	7.88760342523463	-0.140889235817876	2.16067037315766	1038.35230927462	19.1125196961929	13.5265681733154	14.3430647542432	12.0536800239456	7.43101152100602	8.97733099892758	5.72931667957238	7.29073973703997	3.75695116147983	4.6861823948914	2.42341969127162	2.93885951724548	-2.65	574866.952208835	18.1503921431322	6.25728891714229	3.63038256195794	147.479982015586	0	0	5.69392799484846	10.0232911534076	0	6.17629851744348	0	18.2385736570821	18.2699269513255	0	29.8289197655434	37.2555725419987	5.563451491697	16.2767977450498	21.5890421273534	10.0232911534076	0	9.78048474344623	5.13897373760794	17.9955191926519	0	65.8546831027	0	16.944765761229	5.13897373760794	13.1712451430245	0	0	18.1982817277752	16.1995896708511	6.92373719969062	11.2573794865455	59.4927870916723	0	16.944765761229	0	77.98	21.8935176656995	21.5890421273534	0	16.2767977450498	5.563451491697	16.3116214953038	24.2654682738464	24.2654682738464	6.92373719969062	5.09868180830104	5.13897373760794	63.1881960624594	0	-0.137651034823428	8.69620625037222	0.995594382527781	0	13.0575126415542	-4.60591713382884	1.86924890377688	-3.89652340537148	0.117647058823529	26	2	5	0	0	0	2	1	3	4	1	9	3	0	0	0	3	3.51392	90.1122	4.32030638869548
CHEMBL3751886	Cc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)nc2)cc1	14.6682778343059	-0.600948039454533	14.6682778343059	0.043772903401261	0.346587059040558	438.462	419.31	438.149204068	162	0	0.273750645525437	-0.453453113237698	0.453453113237698	0.273750645525437	0.939393939393939	1.75757575757576	2.51515151515152	19.1422617051424	10.0596531120613	2.12611792713607	-2.10076036880299	2.30791025142683	-2.13258089100706	6.02603042920873	0.101751042707405	1.29081776302922	1443.94343014107	22.7858818036303	17.6717920135916	17.6717920135916	16.0636832835128	10.3064179315221	10.3064179315221	7.54856807281824	7.54856807281824	5.21085972050997	5.21085972050997	3.44444758975538	3.44444758975538	-4.52	55906606.1147176	20.3864403407023	8.54734569745679	4.2910691987513	188.65315579721	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	35.895286834005	42.8190240336957	35.9077355496814	5.3862242144648	13.9218151855467	22.6279674392676	0	14.9519355628416	0	6.92373719969062	5.31678860400633	102.395168795508	0	22.6259266499618	10.0536515578064	10.0778013223584	11.4990236665678	0	20.8591152921931	0	12.7409580407365	16.0519166706173	85.3205684679169	0	22.1603044186265	0	79.9	11.7244005703974	9.18495223174664	0	11.4434398281324	17.0840753287352	16.5131271978588	17.6961856286202	42.8559989886857	37.2555725419987	20.268724166848	4.73686295380005	20.3961424650222	0	23.9947722893608	3.41517420129974	4.2844071576518	-0.504868238135507	19.258595634907	4.96448837802737	2.02462144519991	0	0.038461538461539	33	2	6	0	0	0	2	3	5	4	2	7	5	0	0	0	5	6.11702	124.9309	5.57839607313017
CHEMBL3752484	Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)c(C)c1	14.7617485852386	-0.601585163414653	14.7617485852386	0.043210735038838	0.322218220464124	452.489	431.321	452.164854132	168	0	0.273772780161262	-0.453453113237698	0.453453113237698	0.273772780161262	0.941176470588235	1.79411764705882	2.61764705882353	19.1422619878993	9.98789001315275	2.1356175518692	-2.10885779343035	2.31051060760215	-2.13488144009666	6.03157718745895	0.101750832343911	1.34224820320653	1526.66099918542	23.6561252916334	18.594441744402	18.594441744402	16.4743668860358	10.7230845981887	10.7230845981887	7.99856099626502	7.99856099626502	5.51532693392947	5.51532693392947	3.85923510491437	3.85923510491437	-4.52	78812292.4196348	21.3322443899173	8.78443957497505	4.23157986611941	195.018097911606	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	23.7625526970818	66.9360312852419	30.3442840579844	5.3862242144648	13.9218151855467	22.6279674392676	0	14.9519355628416	0	13.8474743993812	5.31678860400633	101.892253218744	0	22.6259266499618	10.0536515578064	10.0778013223584	11.4990236665678	0	20.8591152921931	0	19.6646952404271	21.6153681623143	79.2542013994553	0	22.1603044186265	0	79.9	11.7244005703974	9.18495223174664	0	11.4434398281324	17.0840753287352	22.0765786895558	17.6961856286202	36.7896319202241	38.1129426732277	26.3350912353096	4.73686295380005	20.5113424123809	0	24.1724636602461	3.4505296644346	5.39447311813825	-0.505413515714135	17.4929313514452	4.91676828155308	4.06690502751596	0	0.074074074074074	34	2	6	0	0	0	2	3	5	4	2	7	5	0	0	0	5	6.42544	129.6679	5.39685562737982
CHEMBL3752217	Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1	14.7173270976353	-0.602163675811348	14.7173270976353	0.042770728917014	0.346587059040557	438.462	419.31	438.149204068	162	0	0.273772778768121	-0.453453113237698	0.453453113237698	0.273772778768121	0.909090909090909	1.72727272727273	2.54545454545455	19.1422617049386	10.0446387688673	2.13066198155106	-2.10296975648073	2.30856510052624	-2.13425319272436	6.03103923181103	0.101751362620243	1.33061823105527	1461.19343014107	22.7858818036303	17.6717920135916	17.6717920135916	16.0636832835128	10.3064179315221	10.3064179315221	7.54621072707539	7.54621072707539	5.20731423203725	5.20731423203725	3.47978360386314	3.47978360386314	-4.52	55565432.0983324	20.3864403407023	8.54734569745679	4.2910691987513	188.65315579721	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	29.8289197655434	54.4488425938543	30.3442840579844	5.3862242144648	13.9218151855467	22.6279674392676	0	14.9519355628416	0	6.92373719969062	5.31678860400633	102.395168795508	0	22.6259266499618	10.0536515578064	10.0778013223584	11.4990236665678	0	20.8591152921931	0	12.7409580407365	16.0519166706173	85.320568467917	0	22.1603044186265	0	79.9	11.7244005703974	9.18495223174664	0	11.4434398281324	17.0840753287352	22.0765786895558	12.1327341369232	36.7896319202241	43.3219396104603	20.268724166848	4.73686295380005	20.4557303703178	0	24.0500740385478	3.43569524455554	4.19808004961416	-0.509160278719139	19.2858805749945	4.90065138340493	2.0163819506177	0	0.038461538461539	33	2	6	0	0	0	2	3	5	4	2	7	5	0	0	0	5	6.11702000000001	124.9309	5.40120949323689
CHEMBL3775074	Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)n2)cc1	14.7017020976353	-0.622571839076654	14.7017020976353	0.013476620331328	0.376574900166234	439.45	421.306	439.144453036	162	0	0.292981365174895	-0.45345311323758	0.45345311323758	0.292981365174895	0.96969696969697	1.78787878787879	2.60606060606061	19.1422618492451	10.1035033789171	2.14016606459575	-2.09975976878384	2.30739079786799	-2.15562095837625	6.01379563267775	0.101251789724377	1.33061823105527	1463.69881759393	22.7858818036303	17.541655339902	17.541655339902	16.0636832835128	10.1762812578324	10.1762812578324	7.38194155514147	7.38194155514147	5.03584038769111	5.03584038769111	3.34455731999389	3.34455731999389	-4.59	55565432.0983324	20.3203527476606	8.50561904412766	4.2659107724755	187.872803778156	15.0376300787536	11.3966890540516	11.5667326743298	5.82440449799993	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	29.8289197655434	37.2555725419987	35.9077355496814	11.0801522093133	13.9218151855467	22.6279674392676	0	19.9359140837888	0	6.92373719969062	5.31678860400633	96.4592782301981	0	22.7564031531133	10.0536515578064	10.0778013223584	11.4990236665678	0	25.8430938131403	0	12.7409580407365	16.1823931737687	79.2542013994553	0	22.290780921778	0	92.79	11.7244005703974	9.18495223174664	0	17.2613026059674	17.0906170489001	16.5131271978588	18.3295777085363	36.6591554170726	31.1892054735371	25.2527026877952	4.73686295380005	20.4277596913055	0	28.2025822803045	3.36493078174562	3.52572333661216	-0.679781173426885	17.1708548502429	4.82528977919717	1.99597378735239	0	0.04	33	2	7	0	0	0	2	3	5	5	2	8	5	0	0	0	5	5.51202	122.7259	6.2839966563652
CHEMBL3775442	Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)n2)cc1	12.6667624166925	-0.378893499344437	12.6667624166925	0.106515821089685	0.397785469316135	421.46	402.308	421.153874848	156	0	0.292979768373529	-0.456543499522155	0.456543499522155	0.292979768373529	0.90625	1.6875	2.5	16.4809956846908	10.1035222205899	2.11725677130518	-2.08787129703551	2.28582110130685	-2.15301715910505	6.01355175486982	0.10125347260631	1.29258722730033	1392.33581624376	21.9156383156272	17.2410411360824	17.2410411360824	15.6529996809898	10.0706323546611	10.0706323546611	7.26111784746074	7.26111784746074	4.96617018448266	4.96617018448266	3.29800725872556	3.29800725872556	-4.52	38570278.8580853	19.4438938984676	8.3114331485362	4.03975040309113	183.70726837523	15.0376300787536	17.1462008873355	0	5.82440449799993	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	29.8289197655434	49.3883066789219	29.8413684812198	11.0801522093133	9.53140013787187	22.6279674392676	0	19.9359140837888	0	6.92373719969062	5.31678860400633	96.7084244576139	0	22.7564031531133	10.0536515578064	5.68738627468356	11.4990236665678	0	25.8430938131403	0	6.92373719969062	16.1823931737687	85.320568467917	0	22.290780921778	0	92.79	0	4.79453718407182	0	11.7315842273514	22.8803379360998	22.1603044186265	0	42.7255224855342	49.5187831820734	25.2527026877952	4.73686295380005	5.97027055663315	0	28.5068327999568	3.72669004100488	4.17187167875638	1.07824607003375	20.5938493554371	5.09429251918205	2.02461364566258	0	0.04	32	2	7	0	0	0	2	3	5	5	2	7	5	0	0	0	5	5.37292	122.7679	5.21183162885883
CHEMBL584702	Cc1ccc(-c2cnc(N(CCCCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1	11.640596856171	-0.518995081171152	11.640596856171	0.413672813395869	0.151818852161227	487.625	458.393	487.192962788	180	0	0.274133686147368	-0.493600613655103	0.493600613655103	0.274133686147368	1	1.74285714285714	2.45714285714286	32.1335784325755	10.1141109892679	2.1378281992262	-2.21977135229084	2.3193302761313	-2.24082399724214	7.18452258840256	0.070608233774916	1.43267799389485	1208.45319600514	24.4596083899972	19.684823332479	20.5013199134067	17.1185248383792	11.6122930683562	12.4287896492839	8.30113855908559	9.31023748161508	5.62549974499368	6.73270679446303	3.66265055813145	4.60903557097943	-3.68	127906625.02764	24.4447493764976	12.1484264156234	6.91056267730162	209.350327224859	9.63677268465053	5.74951183328391	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	71.4975409857862	55.1577517027831	24.8498078751352	11.4840291582142	14.7386531626492	22.3755240871256	0	10.4640751190684	0	26.3101368514552	18.051548101276	101.749969936705	0	16.1901105186822	15.1168692827717	5.13155847983933	5.74951183328391	11.3367858779347	29.2500496455015	6.54475640591258	6.92373719969062	34.3265349050148	85.059615461614	0	10.4405986853983	0	74.69	5.90717972935151	4.79453718407182	0	0	18.7150898621225	46.2715201419831	5.563451491697	28.9496166129792	48.6614130508444	36.0891152043875	14.9280944995245	5.83977238622163	1.67791035722268	19.7753161399893	9.81167547113136	5.54154552193297	0.368991216176097	25.5874370521859	3.81879203418435	4.24522648762237	0	0.214285714285714	35	2	6	0	0	0	3	1	4	6	2	7	11	0	0	0	4	6.10332	140.2027	4.98547946124208
CHEMBL567056	Cc1ccc(-c2cnc(N(CCCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1	11.6245333292621	-0.523953733670232	11.6245333292621	0.407376860671344	0.175219134298476	473.598	446.382	473.177312724	174	0	0.274133686147368	-0.493530734197514	0.493530734197514	0.274133686147368	1.02941176470588	1.76470588235294	2.47058823529412	32.1335783670363	10.1157319103395	2.13883474321231	-2.21997896915359	2.31850399172593	-2.24942778599546	7.18452156650283	0.070608186234412	1.47320036063621	1192.04452000239	23.7525016088107	18.9777165512924	19.7942131322202	16.6185248383792	11.1122930683562	11.9287896492839	7.94758516849232	8.95668409102181	5.37549974499368	6.48270679446303	3.51333480907729	4.45971982192527	-3.68	78638616.2642325	23.4772456113298	11.4490818882144	6.21469197897791	202.985385110463	9.63677268465053	5.74951183328391	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	71.4975409857862	48.7369300798571	24.8498078751352	11.4840291582142	14.7386531626492	22.3755240871256	0	10.4640751190684	0	19.8893152285292	18.051548101276	101.749969936705	0	16.1901105186822	15.1168692827717	5.13155847983933	5.74951183328391	11.3367858779347	29.2500496455015	6.54475640591258	6.92373719969062	27.9057132820888	85.059615461614	0	10.4405986853983	0	74.69	5.90717972935151	4.79453718407182	0	0	18.7150898621225	39.8506985190571	5.563451491697	28.9496166129792	48.6614130508444	36.0891152043875	14.9280944995245	5.87086358617959	1.66210184239495	19.693231149733	9.7768355779696	5.5018633707271	0.339661685860626	25.4661145890146	2.75611114755054	4.09988371723662	0	0.185185185185185	34	2	6	0	0	0	3	1	4	6	2	7	10	0	0	0	4	5.71322000000001	135.5857	4.75621808390621
CHEMBL586040	Cc1ccc(-c2cnc(N(CCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1	11.6065958251303	-0.530249686394757	11.6065958251303	0.399182260966588	0.261633132965784	459.571	434.371	459.16166266	168	0	0.274133686147369	-0.491752902585148	0.491752902585148	0.274133686147369	1.03030303030303	1.75757575757576	2.45454545454545	32.1335783016567	10.1174105467717	2.14113643936672	-2.2202311669449	2.31683029884559	-2.27544844467594	7.18452377614749	0.070608544983211	1.51482319455358	1175.65477668802	23.0453948276241	18.2706097701059	19.0871063510336	16.1185248383792	10.6122930683562	11.4287896492839	7.59403177789905	8.60313070042854	5.16433538760539	6.27154243707474	3.34159277796692	4.28797779081489	-3.68	48193679.0968187	22.5116723850603	10.761062049551	5.97107677713394	196.620442996066	9.63677268465053	12.3563937977968	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	71.4975409857862	42.3161084569311	18.3050514692226	11.4219035996139	14.7386531626492	22.3755240871256	0	10.4640751190684	0	13.4684936056032	18.051548101276	101.749969936705	0	16.1901105186822	15.1168692827717	5.13155847983933	5.74951183328391	11.3367858779347	29.2500496455015	6.54475640591258	6.92373719969062	21.4848916591628	85.059615461614	0	10.4405986853983	0	74.69	5.90717972935151	4.79453718407182	0	0	25.2598462680351	26.8851204902185	5.563451491697	28.9496166129792	48.6614130508444	41.0730937253348	9.94411597857734	5.91990589625556	1.63919282996078	19.5730480238422	9.72780551127666	5.4482586980826	0.299659561930312	25.3094677784398	1.90714565820717	3.84218270867158	0	0.153846153846154	33	2	6	0	0	0	3	1	4	6	2	7	9	0	0	0	4	5.32312	130.9687	5.10457745396059
CHEMBL568579	Cc1ccc(-c2cnc(N(Cc3ccc(C(=O)NO)cc3)C(C)C)s2)cc1	11.4552765534087	-0.509325169161097	11.4552765534087	0.280032176450827	0.481680311959927	381.501	358.317	381.151097976	140	0	0.274133686147392	-0.341325500554469	0.341325500554469	0.274133686147392	1.14814814814815	1.81481481481482	2.40740740740741	32.1335779042397	10.1104333930521	2.16059354323816	-2.25895532556939	2.3250679021835	-2.29556093823005	7.18457625677425	0.070608817591713	1.79706677965972	901.935972078262	19.3885405781318	15.6387468405104	16.4552434214381	12.9735655482363	8.80548184811607	9.6219784290438	6.73261173666877	7.74171065919826	4.36920731784469	5.4527241777794	2.74283333414793	3.79690466998895	-2.7	1598432.89409209	19.0724558689586	8.32813935268708	4.53127965742063	162.814745674892	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	53.2984397804014	44.0308487193891	24.3468922983706	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	33.3578088341324	4.89990973085048	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.140252104224	6.54475640591258	6.92373719969062	35.332366058544	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	6.04184082914796	12.1082078976096	15.5721571652376	11.126902983394	28.9496166129792	18.3295777085363	54.920568124716	5.20725302477729	0	1.6768279920503	19.4779952678585	9.69130463263923	5.56313115009881	-0.509325169161097	15.9540710457254	1.92532734754957	7.0540010665726	0	0.238095238095238	27	2	5	0	0	0	2	1	3	5	2	6	6	0	0	0	3	4.65252	109.3007	5.93930215964639
CHEMBL566611	Cc1ccc(-c2cnc(N(Cc3ccc(C(=O)NO)cc3)CC(C)C)s2)cc1	11.4925302350058	-0.506250323482085	11.4925302350058	0.428301377905003	0.44106241364385	395.528	370.328	395.16674804	146	0	0.274133686147368	-0.343496399923237	0.343496399923237	0.274133686147368	1.14285714285714	1.82142857142857	2.42857142857143	32.1335779575054	10.1061857344166	2.14742580476886	-2.23735005704843	2.32024058891955	-2.26632845633676	7.18451507403745	0.070609049809718	1.80305407828702	917.714740833912	20.0956473593183	16.345853621697	17.1623502026247	13.4567287958307	9.27175901484961	10.0882555957773	7.28533177398699	8.29443069651648	4.37673201781311	5.48393906728245	2.95989949845774	3.88953301763818	-2.7	2512768.76152003	20.0450790967274	8.99333078826633	4.96673953765501	169.179687789289	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	67.1459141797827	36.1012803661692	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	5.91790604616139	27.3159680049844	11.4446661367631	71.418134594397	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	22.6431676809886	6.54475640591258	12.841643245852	35.332366058544	54.727780119306	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	18.026113943771	22.1169135711502	11.126902983394	28.9496166129792	18.3295777085363	54.920568124716	5.20725302477729	0	1.69048539945771	19.5869675813529	9.73496012697655	5.59385727992938	-0.01443108448662	15.7409773823341	1.93717919940142	8.06333744836795	0	0.272727272727273	28	2	5	0	0	0	2	1	3	5	2	6	7	0	0	0	3	4.90012	113.8697	5.02965312376991
CHEMBL565631	Cc1ccc(-c2cnc(N(Cc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1	11.5882271449335	-0.518190006507626	11.5882271449335	0.413671556968365	0.303071560471566	429.545	406.361	429.151097976	156	0	0.274133686147394	-0.339423962094808	0.339423962094808	0.274133686147394	0.935483870967742	1.58064516129032	2.2258064516129	32.133578152781	10.1091502159085	2.14315391133096	-2.22071990073339	2.3246925571904	-2.22027016881333	7.18447349154014	0.070608882105254	1.59977134906781	1139.62776829035	21.631181265251	17.1552546984555	17.9717512793832	15.1185248383792	9.97304717912273	10.7895437600505	7.3526231806965	8.36172210322598	5.00745629664363	6.11466334611298	3.30382233578831	4.22346997815556	-3.48	18041496.4770091	20.7790845613559	9.55318852110103	5.17267909790797	185.141955652163	4.89990973085048	0	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	83.6302751227094	35.7468258117048	24.8498078751352	4.8771471937013	10.0017902088491	22.3755240871256	0	10.4640751190684	0	20.0132500115158	4.89990973085048	107.313421428402	0	10.4405986853983	10.3800063289717	5.13155847983933	0	11.3367858779347	16.098411275076	13.0895128118252	6.92373719969062	27.0483431508598	85.059615461614	0	10.4405986853983	0	65.46	5.90717972935151	4.79453718407182	0	0	12.1082078976096	27.6803650628472	11.126902983394	28.9496166129792	36.5286789139211	48.2218493413108	10.1912315457245	0	1.66774517836928	19.6649442951774	9.75379617447144	6.72522257430763	-0.518190006507626	25.9905919662792	1.92791994014216	3.45463654442715	0	0.12	31	2	5	0	0	0	3	1	4	5	2	6	7	0	0	0	4	5.44432	124.3107	4.98505965020706
CHEMBL4060981	Cc1ccc(-c2csc(N3C(=O)c4ccc(F)cc4C3=O)n2)cc1	13.3548672525862	-0.545154458544194	13.3548672525862	0.076005467129205	0.662253106712935	338.363	327.275	338.052526812	118	0	0.267621194477925	-0.268092744254365	0.268092744254365	0.267621194477925	1	1.70833333333333	2.45833333333333	32.1334911796412	10.1118648696972	2.38120692653315	-2.08390478160129	2.33096806500242	-2.28687437875528	7.14145762799144	0.09257819632779	1.71850315350321	978.938770466523	16.8445705037617	12.6159386889177	13.4324352698455	11.5417138956582	7.25316713269914	8.13281994395403	5.51696671210094	6.35351960456208	3.87929245979103	4.70508376495597	2.61065847256576	3.43877006113466	-2.86	497647.276075218	14.7146312761309	5.34883910418858	2.2303519424266	140.743011245861	0	5.8172208410459	5.13155847983933	0	11.814359458703	0	9.58907436814364	14.2743032994725	0	11.3367858779347	29.8289197655434	25.1228384050754	10.9435142621629	16.8208309782425	13.9794894158185	28.2827038164771	0	4.98397852094721	0	6.92373719969062	4.89990973085048	70.3522075658341	0	11.2573794865455	4.89990973085048	9.52197352751415	0	11.3367858779347	16.7983379796502	0	12.7409580407365	26.2794288432346	47.8446322496972	0	11.2573794865455	0	50.27	17.6315802997489	13.9794894158185	0	16.2584614632333	5.69392799484846	22.0931797827061	23.469520014858	5.38006277046592	31.1892054735371	4.98397852094721	0	13.3548672525862	1.20754487906274	30.3278735900543	2.0848223733938	3.01448124662119	-1.55986534289793	11.4093872497218	0	1.9942220847912	0	0.055555555555556	24	0	4	0	1	1	2	1	3	4	0	6	2	0	0	0	4	4.05822	89.827	4.35261702988538
CHEMBL4070425	Cc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)n2)cc1	12.4697800489954	-0.309809145880574	12.4697800489954	0.309809145880574	0.672499710440847	320.373	308.277	320.061948624	112	0	0.26751463284156	-0.268092774858298	0.268092774858298	0.26751463284156	0.91304347826087	1.52173913043478	2.1304347826087	32.1334910793068	10.1192050150643	2.37447823631472	-2.08398308579917	2.32710435477057	-2.286735884751	7.14145517886072	0.092589786123114	1.71823921654863	893.204461091833	15.9743270157587	12.3153244850981	13.1318210660259	11.1478670455408	7.15350129367156	8.03315410492646	5.37264476736062	6.20919765982176	3.82474249707581	4.65053380224074	2.58685542723598	3.41496701580488	-2.79	354489.55851149	13.8442923694102	5.13824970895203	2.16959940881555	136.577475842935	0	0	5.13155847983933	0	11.814359458703	0	9.58907436814364	9.88388825179769	0	11.3367858779347	41.9616539024667	19.0564713366138	10.9435142621629	16.8208309782425	9.58907436814364	28.2827038164771	0	4.98397852094721	0	6.92373719969062	4.89990973085048	70.6013537932498	0	11.2573794865455	4.89990973085048	5.13155847983933	0	11.3367858779347	16.7983379796502	0	6.92373719969062	26.2794288432346	53.9109993181588	0	11.2573794865455	0	50.27	0	9.58907436814364	0	11.814359458703	16.2584614632333	16.1572892173959	16.9002373696317	24.2654682738464	36.569268244003	4.98397852094721	0	0	1.29709632464097	30.5781225507497	2.27368055555556	3.7731371473444	-0.619618291761148	14.8413864370358	0	2.02286194310139	0	0.055555555555556	23	0	4	0	1	1	2	1	3	4	0	5	2	0	0	0	4	3.91912	89.869	4.41589502960055
CHEMBL3262387	Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2/N=C/c2ccccc2)cc1	13.1135799319728	-0.259022108843537	13.1135799319728	0.259022108843537	0.478992155568298	373.843	357.715	373.098189812	132	0	0.281900409478951	-0.266564096561912	0.281900409478951	0.266564096561912	1	1.74074074074074	2.48148148148148	35.4956917013989	10.1239530143534	2.12528274216499	-2.09698418270181	2.21151722943732	-2.20049765371649	6.30804230930764	0.829470630039018	1.96483444040038	1196.13854092402	18.8027541405048	14.6334070494381	15.3893359954566	13.1141935407296	8.5044922763599	8.88245674936912	6.23511566810154	6.67155144857352	4.23996908672789	4.47506618951563	2.80888673285093	2.9809897568038	-3.24	1904417.08658931	17.1877383418126	7.17335795629425	3.52384974717792	160.936654573662	0	0	5.82440449799993	0	5.55926689505201	0	4.79453718407182	4.98397852094721	9.77750996663513	0	71.761694998084	30.6862898967724	10.5860848054383	17.1175255116164	0	28.7184654018489	0	9.66008096184262	5.10140752573972	6.92373719969062	0	99.2997451977985	0	11.3878559896969	5.55926689505201	0	0	11.6009398902325	15.8746815413779	0	6.92373719969062	11.126902983394	82.6923495313509	5.02263331374133	22.290780921778	0	47.25	0	4.79453718407182	0	5.55926689505201	21.7499627438223	16.690354475091	4.67610244089541	24.4137017849201	61.5210408158451	10.0853860466869	11.6009398902325	1.32969135802469	6.07580435314111	17.7934618291761	5.35098333494708	3.17556094367482	0.48796626984127	22.5669015653569	1.64995086923658	2.01412392104582	0	0.045454545454546	27	0	4	0	0	0	3	1	4	4	0	5	3	0	0	0	4	4.90752	110.62	4.08046094626778
CHEMBL4459156	Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnn(CC(=O)O)n2)cc1	10.8788470867197	-1.02991781563661	10.8788470867197	0.327783446712018	0.587246202512372	360.377	344.249	360.133473752	134	0	0.326790841813799	-0.479816253492632	0.479816253492632	0.326790841813799	1.03703703703704	1.77777777777778	2.48148148148148	16.3672152765081	10.0646639285951	2.18332779342453	-2.00825746251174	2.2959109423444	-2.11109638854304	5.77031524066914	-0.13769902684122	1.83046348748759	1083.10758713359	18.8027541405048	14.5193529320464	14.5193529320464	13.097356788324	8.32086412250279	8.32086412250279	6.07471281330745	6.07471281330745	4.03040440755189	4.03040440755189	2.71421484975645	2.71421484975645	-3.81	2450748.12479554	16.6473210921861	6.8315601873764	3.4519117246303	154.243937945743	5.10652739484071	5.69392799484846	6.54475640591258	5.82440449799993	0	5.96930528795185	4.79453718407182	4.68180293514519	9.89518803080005	10.1973636166021	48.0280209709283	24.2698564322687	11.7602950633101	11.2508377663806	9.90106457891253	5.96930528795185	0	29.9877396782022	0	13.4684936056032	0	66.3575986794646	0	28.3326217509259	0	0	0	0	41.0635723609947	11.3392935899844	6.92373719969062	5.563451491697	60.7941471877676	0	28.3326217509259	0	98.72	5.96930528795185	4.79453718407182	0	6.54475640591258	17.0817839845454	21.6107954805766	0	4.68180293514519	67.7178843874582	15.4107487122569	10.2052092031417	1.75240032123961	0	11.9308761452567	25.6516415708623	4.34379439906	-0.702134368924592	17.6914396119009	1.82603599773243	1.67261298953936	0	0.105263157894737	27	1	8	0	0	0	2	2	4	7	1	8	5	0	0	0	4	2.58582	98.1838	5.14086170270547
CHEMBL2041847	Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc3c(c2OCc2ccccc2)CC(C)(C)O3)cc1	13.7457899417802	-0.361448301038485	13.7457899417802	0.136217561098513	0.14764961099476	540.663000000001	508.407000000001	540.241292884	204	0	0.189096797357703	-0.487698017158152	0.487698017158152	0.189096797357703	0.951219512195122	1.65853658536585	2.39024390243902	16.5121911066231	9.96766915453831	2.34067324254108	-2.16134826174506	2.42613693160805	-2.24318580763283	6.09052480895081	0.103839008296532	1.35761912137339	1716.71667901818	28.3987659787526	23.5030407393675	23.5030407393675	19.8601064621764	13.8240211222821	13.8240211222821	11.0085180837354	11.0085180837354	7.20027098942318	7.20027098942318	5.13414110943698	5.13414110943698	-4.9	2932014004.0766	26.3292077361607	10.9328516209911	5.70527772049475	240.244670803627	9.4737259076001	23.7069564420644	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	78.3598563132363	62.7521715782831	29.3080196696301	16.944765761229	14.2682630916719	11.8592650531988	0	9.78048474344623	0	39.3999659974945	0	137.151994232318	0	28.4437894277968	9.4737259076001	0	11.4990236665678	0	21.1647805007948	13.0277035874389	6.92373719969062	46.459269041938	109.334736773833	0	23.0207858680629	0	53.35	0	4.79453718407182	0	11.3842957573486	24.3406669124198	39.3846320696039	5.563451491697	6.07602010683388	103.598545834513	31.1892054735371	14.5724077159011	14.3459111319754	0	13.7457899417802	4.88771654720088	6.89543008343448	1.2199888069395	31.8838316468172	6.0829125899701	6.52175258521561	0	0.166666666666667	41	0	5	0	1	1	4	1	5	5	0	5	8	0	0	0	6	8.03632000000001	162.7285	4.61618463401957
CHEMBL465693	Cc1ccc(-n2nc(-c3nc4ccccc4[nH]3)c3nc4ccccc4n3c2=O)cc1	13.4374170131015	-0.275542433022591	13.4374170131015	0.275542433022591	0.484818938268799	392.422	376.294	392.138559132	144	0	0.355180213304911	-0.336465940123851	0.355180213304911	0.336465940123851	0.833333333333333	1.56666666666667	2.36666666666667	16.1504992960929	10.2071309914737	2.19688567794284	-2.08441597075361	2.24517503506114	-2.28039095787578	5.8650777288292	0.756753330351368	1.75221915013006	1588.62202039397	20.2419117292603	16.0725194982392	16.0725194982392	14.6866731858011	9.61625986615689	9.61625986615689	7.24062752459063	7.24062752459063	5.23729135332656	5.23729135332656	3.73303598241682	3.73303598241682	-4.26	19267465.8462017	16.6724800655613	6.1178143690978	2.38527738513663	169.819722604549	4.98397852094721	0	17.1655097136161	0	0	5.68974339820347	0	19.163188832228	9.78048474344623	0	41.9616539024667	43.3219396104603	0	27.7541891451486	0	27.7139800912328	0	29.1331149125496	0	6.92373719969062	0	88.8441368955117	0	17.2057187675319	5.68974339820347	0	0	0	29.1331149125496	0	6.92373719969062	5.563451491697	77.5909420056112	0	44.9196988587647	0	80.87	0	4.79453718407182	0	5.68974339820347	22.8528959882997	27.630254362162	4.68180293514519	4.40069460626179	79.7201420212299	10.0826603292482	9.96795704189442	3.00772864701436	0	26.1443409863946	4.68819822373394	5.70513756492292	0.567007222642143	23.0479208099167	0	2.00633321204209	0	0.043478260869565	30	1	7	0	0	0	3	3	6	6	1	7	2	0	0	0	6	3.88512	115.9147	4.38933983691012
CHEMBL4168579	Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)c(F)c3)c(C)cc2=O)cc1	14.7763142970707	-0.694995728385464	14.7763142970707	0.043282638927931	0.395746020563874	470.464	451.312	470.150266688	174	0	0.27589588483794	-0.435099090880802	0.435099090880802	0.27589588483794	1.05714285714286	1.85714285714286	2.62857142857143	19.1422630787778	10.1730037892398	2.16703063928819	-2.1151400250054	2.29136729472076	-2.26248593046115	6.03298150429714	0.101508508733966	1.38597538266961	1625.15306584607	24.5263687796364	18.7424166874865	18.7424166874865	16.8850504885587	10.6373455341476	10.6373455341476	7.88170895422831	7.88170895422831	5.32965854027876	5.32965854027876	3.52402770180067	3.52402770180067	-4.86	114734961.053499	21.9581278439617	8.82300014269875	4.36292463425424	197.797341028543	15.0376300787536	11.9744972955323	17.2606606691783	5.87998833643537	11.4664466244035	0	9.58907436814364	14.3583720895692	9.78048474344623	0	17.6961856286202	49.7427612333863	24.0169639832199	11.0736104891484	13.9218151855467	22.6279674392676	0	24.7324203062878	0	13.8474743993812	5.31678860400633	100.113323160944	0	17.3168864444028	15.6129184528584	10.0778013223584	11.6295001697193	0	30.6396000356394	0	19.6646952404271	21.6153681623143	71.9160044466039	0	16.7207877099161	0	114.79	11.7244005703974	13.9794894158185	0	28.5700813343033	22.2842392016131	16.3116214953038	24.5264212801494	31.3196819766885	19.0564713366138	25.367405975149	4.73686295380005	21.5529390267018	0	36.4291951924808	7.47080941298722	2.39701141988477	-1.14146805487397	14.2570022320614	2.99125303967913	3.54325773107891	0	0.08	35	2	9	0	0	0	2	3	5	7	2	10	5	0	0	0	5	4.30434	127.6239	4.69143558643876
CHEMBL4171929	Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)c(C)cc2=O)cc1	12.9360216759518	-0.419572511690115	12.9360216759518	0.163275080348944	0.413715546268967	452.474	432.314	452.1596885	168	0	0.275894288139054	-0.438189929532099	0.438189929532099	0.275894288139054	1	1.76470588235294	2.52941176470588	16.4882487409725	10.1742655445857	2.15292045447416	-2.10995175512465	2.26560069790497	-2.26207774354233	6.03276770141727	0.101510191918449	1.35031597283233	1552.95556047916	23.6561252916334	18.4418024836669	18.4418024836669	16.4743668860358	10.5316966309764	10.5316966309764	7.76088524654758	7.76088524654758	5.25998833707031	5.25998833707031	3.47645027281515	3.47645027281515	-4.79	79649428.9150157	21.0765720800204	8.62488751288856	4.13804103335084	193.631805625617	15.0376300787536	17.7240091288162	5.69392799484846	5.87998833643537	11.4664466244035	0	9.58907436814364	9.96795704189442	9.78048474344623	0	17.6961856286202	61.8754953703095	17.9505969147582	11.0736104891484	9.53140013787187	22.6279674392676	0	24.7324203062878	0	13.8474743993812	5.31678860400633	100.36246938836	0	17.3168864444028	15.6129184528584	5.68738627468356	11.6295001697193	0	30.6396000356394	0	13.8474743993812	21.6153681623143	77.9823715150656	0	16.7207877099161	0	114.79	5.90717972935151	9.58907436814364	0	11.2531948899005	34.2149014315511	10.9496757061618	17.0754900783713	49.5187831820734	25.1228384050754	25.367405975149	4.73686295380005	7.08970343333473	0	36.7212878393421	7.90389095115804	3.24154495561259	0.568990636474456	17.4757621483583	3.19139003892327	3.64076333012984	0	0.08	34	2	9	0	0	0	2	3	5	7	2	9	5	0	0	0	5	4.16524	127.6659	5.01727661233146
CHEMBL4171751	Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)c(F)c3)c(C)cc2=O)cc1	14.8582008711448	-0.689999980086144	14.8582008711448	0.044782474562382	0.398641982401894	484.491	463.323	484.165916752	180	0	0.27589588483794	-0.435098956467656	0.435098956467656	0.27589588483794	1.02777777777778	1.80555555555556	2.55555555555556	19.1422634029094	10.1730021964291	2.16926312404788	-2.11573559341633	2.29725488035116	-2.26248630776522	6.03300538330172	0.101508350888467	1.38669863718363	1674.23921143503	25.3966122676395	19.6896302829865	19.6896302829865	17.2957340910817	11.0276896825499	11.0276896825499	8.30568105113494	8.30568105113494	5.63747185546507	5.63747185546507	3.72998586527648	3.72998586527648	-4.86	160770902.990536	22.9087603922063	9.06315156178444	4.31348032687264	204.372254629535	14.6207512055977	11.9744972955323	17.2606606691783	5.87998833643537	11.4664466244035	0	9.58907436814364	14.3583720895692	9.78048474344623	0	17.6961856286202	49.7427612333863	31.064635965897	11.0736104891484	13.9218151855467	22.6279674392676	0	24.315541433132	7.04767198267719	13.8474743993812	5.31678860400633	100.113323160944	0	17.3168864444028	15.6129184528584	10.0778013223584	11.6295001697193	0	30.2227211624835	7.04767198267719	19.6646952404271	21.6153681623143	71.9160044466039	0	16.7207877099161	0	103.93	11.7244005703974	13.9794894158185	0	28.5700813343033	22.2842392016131	16.3116214953038	24.5264212801494	35.8867816244799	26.104143319291	20.3834274542018	4.73686295380005	23.5014262470294	0	33.7155445170875	7.52272448731238	2.49303175088472	-1.10965205551739	14.3483043472703	3.14750303967913	3.54719379303832	1.83392387321568	0.115384615384615	36	1	9	0	0	0	2	3	5	8	1	10	5	0	0	0	5	4.31474	132.2442	4.29705275381844
CHEMBL4071757	Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1	12.542386902968	-0.198861261290618	12.542386902968	0.030026861458555	0.460612035976854	440.547	412.323	440.221226136	168	0	0.255218905213577	-0.397045539457433	0.397045539457433	0.255218905213577	0.878787878787879	1.54545454545455	2.21212121212121	16.1534780102007	10.1254130095964	2.19829093937701	-2.35332964966161	2.20508068432863	-2.47901839054378	6.05442921058721	-0.125754449739083	1.30190828415658	1145.49869340676	23.2085315344407	18.6996049345182	18.6996049345182	15.9912036384414	11.0398163664304	11.0398163664304	8.14459954060199	8.14459954060199	5.7906855115741	5.7906855115741	3.76447050554696	3.76447050554696	-4.06	34267563.3447751	22.1452968759128	10.040502494648	5.60027513017704	193.867100796596	20.8502755428695	0	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	41.9616539024667	54.9614112089912	43.5058834968647	11.3747725493671	9.58907436814364	34.9525383895876	0	4.89990973085048	0	6.92373719969062	42.1293914356693	95.5627794034642	0	0	15.950365812019	17.0621588240507	0	0	42.8932948132038	4.79453718407182	6.92373719969062	21.4848916591628	78.8724249283732	0	6.07602010683388	0	78.67	0	9.58907436814364	0	11.814359458703	30.0277368528893	24.3403505782057	5.563451491697	18.2087542437571	78.5633377219911	10.2166983348568	5.73366747716219	0	0	29.1588334430447	2.84204796100335	10.85350438019	-0.168834399832063	22.7854533311556	3.50813941658066	4.8541892011911	0	0.185185185185185	33	3	6	0	1	1	3	0	3	4	2	6	5	0	1	1	4	4.19152	134.2556	5.40186635418676
CHEMBL3752004	Cc1ccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](OC(=O)/C=C/c6ccc(C)cc6)C[C@@H]([C@H]2C)[C@]53OO4)cc1	13.0145031550521	-0.999051915991487	13.0145031550521	0.045863266320657	0.220643361560849	588.697	548.377	588.27231824	228	0	0.332585118160866	-0.458907679583929	0.458907679583929	0.332585118160866	0.813953488372093	1.3953488372093	2	17.2560468596524	9.56888137665398	2.7112128844116	-2.60404662528206	2.60651108738269	-2.71835513111643	5.87330047713806	-0.576882803345035	1.21700776356889	1397.92608522001	30.3547959043826	25.3569617818734	25.3569617818734	20.5591363048336	15.1705061378874	15.1705061378874	12.7141380395198	12.7141380395198	9.6628495451896	9.6628495451896	7.12331810499945	7.12331810499945	-3.3	4311698913.96014	29.7575649745507	11.6541389370912	5.81223460067863	252.413246171065	18.9474518152002	6.1039663877483	11.8910775403189	12.0771378819058	0	11.9386105759037	0	19.3642162746559	0	0	73.5053139304681	62.809704088147	36.326579975078	0	38.311668089856	24.0906507895715	0	0	23.6716241846456	83.9533326772042	0	82.9367827281486	0	0	0	0	0	0	42.0107923858767	38.311668089856	37.5190985840268	62.2874824346379	60.6829767613606	0	12.1520402136678	0	89.52	35.9068259981284	9.58907436814364	0	29.7755905723939	12.841643245852	28.674627589714	12.1520402136678	12.1520402136678	76.2258853464554	6.92373719969062	28.7225937217124	24.7371141872646	0	38.0896788689815	0	3.19761511010517	-2.54267344630329	15.7944427427693	6.1291034335149	9.92805243700113	0	0.485714285714286	43	0	8	1	4	5	2	0	2	8	0	8	6	1	4	5	7	6.30294000000001	158.609	4.05948351506743
CHEMBL476598	Cc1ccc(/C=C/C(=O)c2ccccc2O)cc1	11.8589581758629	-0.200300925925926	11.8589581758629	0.010237150415722	0.654959693980357	238.286	224.174	238.099379688	90	0	0.189070097851603	-0.507185303375199	0.507185303375199	0.189070097851603	1.05555555555556	1.72222222222222	2.38888888888889	16.256324512955	10.0768552265482	2.05513823802132	-1.98851853353977	2.16690448520804	-1.93559422047459	6.08024078952744	0.104053672870158	2.16909505429644	580.300885125805	12.9578191578136	10.1289645778601	10.1289645778601	8.66470379794645	5.73713201974042	5.73713201974042	4.1254167644013	4.1254167644013	2.67401746466634	2.67401746466634	1.62125624981108	1.62125624981108	-2.35	13840.7152786722	12.1160516372228	5.3206723389325	2.85708677638657	106.214418603203	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.0376740093005	30.6959429351447	0	5.563451491697	9.90106457891253	11.8592650531988	0	0	0	6.92373719969062	0	71.2973111296178	0	5.74951183328391	0	0	5.74951183328391	0	10.8897723412056	0	6.92373719969062	21.4848916591628	54.6069566545268	0	6.07602010683388	0	37.3	0	9.90106457891253	0	11.5327567796488	5.563451491697	5.563451491697	17.7058386669925	24.2751213122187	31.1892054735371	0	0	0	0	11.8589581758629	9.55979569452513	2.46241939381099	-0.190063775510203	14.4114828275714	3.2162037037037	2.01453731336938	0	0.0625	18	1	2	0	0	0	2	0	2	2	1	2	3	0	0	0	2	3.59672	72.6503	4.55909044587608
CHEMBL517965	Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)s3)C2=O)s1	12.620518707483	0.234589002267574	12.620518707483	0.234589002267574	0.654923017391564	314.475	296.331	314.079907196	108	0	0.184586282478177	-0.289342904592768	0.289342904592768	0.184586282478177	0.857142857142857	1.33333333333333	1.71428571428571	32.1347425604506	9.87916370669459	2.20309607985644	-2.15539098362967	2.30140959952041	-2.11496805294862	7.12700744953826	-0.112365760293813	1.86521774402622	667.742231132412	14.8196264773794	12.310166830089	13.9431599919444	10.1141935407296	7.20379525077138	8.83678841262683	5.41865897214394	8.05761740590862	3.63080414720205	5.52619253319979	2.58344815043858	4.27371817921952	-1.45	93026.8237733022	14.4857184769677	6.12175192394749	3.41893737141281	133.195129892496	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	22.6735717558695	0	69.5274477556735	30.6547978349437	0	4.79453718407182	40.6088569159022	0	0	0	33.1099392681593	0	54.9202661087902	0	0	0	0	0	22.6735717558695	5.78324494636494	4.79453718407182	13.8474743993812	38.7710536435832	35.411677333985	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	30.4086739289166	19.5085887748052	22.6735717558695	0	50.2649828868955	0	0	3.49190026640694	17.5631164814155	0	1.92153344671202	0.234589002267574	8.40960749397708	7.01849568531116	4.19409095724301	0	0.277777777777778	21	0	1	1	0	1	0	2	2	3	0	3	2	1	0	1	3	5.64644	92.924	4.11013827874181
CHEMBL2424673	Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@]32C(=O)N(CN3CCCCC3)c3ccccc32)cc1	15.354180452484	-1.05674385340556	15.354180452484	0.070667640640584	0.320719176192032	573.781	530.437	573.335527616	222	0	0.253901886782363	-0.296621379478786	0.296621379478786	0.253901886782363	0.837209302325581	1.51162790697674	2.23255813953488	16.1606120981356	9.53073219784872	2.74566844540946	-2.48678846806076	2.66950388654762	-2.61569951791274	6.15921550237797	-0.146008789361429	1.42152488575324	1569.42960824522	29.7690094667557	25.8121089479478	25.8121089479478	20.8570645949955	16.0975613986091	16.0975613986091	13.3589403779123	13.3589403779123	10.8109303405883	10.8109303405883	8.77467957982503	8.77467957982503	-3.54	9061379115.01752	28.2433870670231	10.8707510041672	4.26708919413673	255.734051383954	0	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	0	84.2777623593977	94.9311619972724	18.026113943771	17.7710679329795	9.58907436814364	23.4538310572339	0	9.79981946170096	5.41499046939678	63.829235435482	38.2505421201645	106.186766810094	0	0	4.89990973085048	5.68738627468356	0	0	54.8408765267315	15.127999620527	19.262464868778	72.2600932422024	78.3695093516086	0	6.07602010683388	0	43.86	10.9539157217801	0	9.58907436814364	17.6083307218778	19.6342692177377	53.882001337521	30.389367852172	0	10.9662767993121	103.501023703671	0	0	0	37.3486282003774	0	5.4475471203383	0.122969647863226	25.4045084477075	7.98585743645106	7.44023086197714	2.08359161861867	0.421052631578947	43	0	5	1	3	4	3	0	3	4	0	5	4	1	2	3	7	6.84094000000001	172.893999999999	4.49552913750558
CHEMBL2425982	Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@]32C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1	15.3847704433013	-1.07381561266482	15.3847704433013	0.055255225674598	0.371520083823626	588.796	544.444	588.346426648	228	0	0.253901898397471	-0.303823792582454	0.303823792582454	0.253901898397471	0.840909090909091	1.5	2.20454545454545	16.1606370123309	9.53073295270082	2.74576667430643	-2.48708432165616	2.66940738444417	-2.61847309279447	6.15923566314251	-0.1460241481363	1.40385611842196	1604.48038849849	30.6392529547588	26.5522157622612	26.5522157622612	21.2509114451129	16.1772305261427	16.1772305261427	13.601556131416	13.601556131416	10.9581439360883	10.9581439360883	8.66314995886537	8.66314995886537	-3.58	12893235676.1634	29.1487057960019	11.0946677246578	4.33349818103411	261.493885054157	4.89990973085048	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	0	77.8569407364717	76.0476779222724	44.2051395674213	17.7710679329795	9.58907436814364	23.4538310572339	0	14.6997291925514	5.41499046939678	44.566770566704	58.3877269146669	106.186766810094	0	0	4.89990973085048	5.68738627468356	0	0	79.8779710520843	15.127999620527	19.262464868778	52.9976283734244	78.3695093516086	0	6.07602010683388	0	47.1	10.9539157217801	0	9.58907436814364	17.6083307218778	19.6342692177377	66.9715141493461	11.126902983394	0	17.0326438677737	109.382238348737	0	0	0	39.721367185386	0	5.36476999824899	0.089292770087323	25.3569421792266	4.376613336848	9.19149078829386	4.23285707524252	0.421052631578947	44	0	6	1	3	4	3	0	3	5	0	6	4	1	2	3	7	5.60244000000001	176.539999999999	4.57316354619649
CHEMBL2425981	Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@]32C(=O)N(CN3CCOCC3)c3ccccc32)cc1	15.3376515268642	-1.08799385340556	15.3376515268642	0.029851314109972	0.374570453897294	575.753	534.425	575.314792172	222	0	0.25390190737153	-0.378790367093928	0.378790367093928	0.25390190737153	0.906976744186046	1.58139534883721	2.30232558139535	16.4776228428255	9.53073321116747	2.74570104603541	-2.4867328370963	2.66935559111612	-2.61682795162052	6.15921305091939	-0.146081135097183	1.42152488575324	1573.34619172564	29.7690094667557	25.5132504572251	25.5132504572251	20.8570645949955	15.6749116677987	15.6749116677987	12.9106526418282	12.9106526418282	10.4659518950014	10.4659518950014	8.41644289851516	8.41644289851516	-3.58	9061379115.01752	28.2057129146024	10.8485797367376	4.25641360382744	254.482654499064	4.73686295380005	5.53892525238334	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	0	77.8569407364717	69.0000059395952	31.1156267555961	30.9848318620053	14.3259373219437	23.4538310572339	0	9.79981946170096	5.41499046939678	44.566770566704	51.4643060491904	106.186766810094	0	0	4.89990973085048	5.68738627468356	0	0	68.0546404557573	19.864862574327	19.262464868778	52.9976283734244	78.3695093516086	0	6.07602010683388	0	53.09	10.9539157217801	0	9.58907436814364	17.6083307218778	32.8480331467636	53.882001337521	11.126902983394	0	17.0326438677737	97.4346566352094	4.73686295380005	5.60923292394789	0	37.0956023611773	0	5.25663068338405	0.042153321332614	25.214243373784	4.33894634280863	8.21293270828014	2.06359161861867	0.405405405405405	43	0	6	1	3	4	3	0	3	5	0	6	4	1	2	3	7	5.68724000000001	169.861999999999	4.48267211770563
CHEMBL2425908	Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)o2)CN(C)[C@]32C(=O)N(CN3CCOCC3)c3ccccc32)o1	15.1455232305273	-1.15583770313681	15.1455232305273	0.025538601242966	0.425076102264804	555.675	518.379	555.273321284	214	0	0.25390417621492	-0.466007326765682	0.466007326765682	0.25390417621492	0.975609756097561	1.73170731707317	2.46341463414634	16.4777183964208	9.53727157130368	2.75200924960545	-2.48119986112714	2.6702449835679	-2.61671041294351	6.15816638604224	-0.146296647787873	1.42425385778911	1530.57262143424	28.3547959043826	24.0203459613944	24.0203459613944	19.8570645949955	14.6700410436805	14.6700410436805	11.9861149228543	11.9861149228543	9.75021117581977	9.75021117581977	8.04013886405701	8.04013886405701	-3.46	3730154790.43522	26.4395771342314	9.82460706439678	3.76940797614731	240.071313027218	13.5711648279067	28.5799149278811	5.78324494636494	0	5.90717972935151	0	24.2888035606951	0	0	0	18.1991012053848	82.1385712300477	31.1156267555961	30.9848318620053	23.1602391960504	23.4538310572339	0	9.79981946170096	5.41499046939678	44.566770566704	51.4643060491904	82.7084822449569	0	0	4.89990973085048	5.68738627468356	0	0	68.0546404557573	19.864862574327	19.262464868778	53.7848120821342	62.9383429518688	0	6.07602010683388	0	79.37	10.9539157217801	0	9.58907436814364	17.6083307218778	50.6022067186333	48.041914457755	0	0	74.3356456989741	15.8661865301626	13.5711648279067	17.7077830538943	0	36.602167162026	0	0.318741276660651	2.75773341962679	15.8338059680985	3.9339614599666	7.67356165947517	2.00557933358529	0.454545454545454	41	0	8	1	3	4	1	2	3	7	0	8	4	1	2	3	7	4.87324	154.394	4.67468962828894
CHEMBL4471959	Cc1ccc(/C=N/NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)nc1	6.06712343723305	0.473366069678901	6.06712343723305	0.473366069678901	0.3642534440101	371.897	353.753	371.097144256	128	0	0.18646720890087	-0.36096635665328	0.36096635665328	0.18646720890087	1.36	2.24	3.04	35.4956918934377	10.1170142861244	2.04084580357285	-2.06105595902881	2.21954269573114	-2.32967006995121	7.79775278779593	0.840708192442211	1.47044542676443	901.475353915482	17.6480536021256	13.7136556703631	15.2860811973093	12.1141935407296	7.86724255053217	8.65345531400526	5.64013711364515	6.484821184581	3.70652136123546	4.17724312423813	2.42034385343802	2.74721357767633	-2.44	625814.818948803	17.3852076945114	8.09191054109765	4.7756817699702	156.050910178638	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	17.6673069586941	60.9548035229038	34.8640017949611	11.9085285743838	0	46.0487757296203	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	64.568986777518	0	0	10.7425800011167	0	0	23.8188133332792	27.8397509120671	6.42082162292601	6.92373719969062	16.8208309782425	47.8269300112739	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	33.6037593552939	5.563451491697	12.4114441511484	43.4524161136118	25.8119445687509	23.8188133332792	0	11.2834780238208	7.48436546976444	9.56147380097933	6.95306726645782	0	9.71494067318377	6.25617311238863	2.69094609784969	0	0.166666666666667	25	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.56542	107.3171	6.85387196432176
CHEMBL4063468	Cc1ccc(C#Cc2sc(C)c(C)c2C(=O)c2ccc([N+](=O)[O-])cc2)cc1	13.0074690134701	-0.479440001436755	13.0074690134701	0.037817318030161	0.273114322757874	375.449	358.313	375.092914404	134	0	0.268969521627041	-0.288522023127293	0.288522023127293	0.268969521627041	0.962962962962963	1.59259259259259	2.18518518518519	32.1335605885517	9.9899256366422	2.20215823550775	-2.02165215790694	2.29132251294745	-2.03850451498144	7.12670019749598	-0.384440409032187	1.99247356913114	1081.57195325998	19.5516772849483	15.1990089108724	16.0155054918001	12.8630811007041	8.34386201520772	9.16035859613545	6.23650579413919	7.46125066553078	4.32461980489373	5.44730260366935	2.63311210838723	3.64436846490557	-3.23	1266492.35741057	18.5577964061956	7.56459914035939	3.96552545688467	161.189330702819	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	11.3367858779347	23.6166199474759	56.520565683471	28.1367843140185	15.363909734216	9.71784823288949	22.8074170989832	0	0	0	20.7712115990719	0	96.2168066623461	0	11.8408686377113	0	5.68738627468356	0	11.3367858779347	10.7065559951826	0	42.7263985055487	42.3660890299594	48.5309365476929	0	0	0	60.21	4.92331104881767	14.9088554528374	0	11.4706312210485	16.0040501770953	21.5675016687923	35.6022541517812	0	45.0366798729183	11.8408686377113	0	0	1.49174692407827	25.088828387544	10.8085812475188	3.90463722139453	6.08207483492071	13.5731825657626	0	5.88428215211449	0	0.136363636363636	27	0	4	0	0	0	2	1	3	4	0	5	3	0	0	0	3	5.21236000000001	107.4809	4.39158094868272
CHEMBL4101531	Cc1ccc(C#Cc2sc(C)c(C)c2C(=O)c2ccccc2)cc1	12.8961689378843	0.046903817082389	12.8961689378843	0.046903817082389	0.45989928160659	330.452	312.308	330.107836196	118	0	0.194915859310084	-0.288522094998861	0.288522094998861	0.194915859310084	0.875	1.54166666666667	2.20833333333333	32.1335603529641	9.99328398123725	2.19095845600069	-2.01591813167931	2.28596227538557	-2.03171165576836	7.12669394035086	0.103368571908088	2.02721254810089	935.375262375974	17.1040835277556	14.0126490036344	14.8291455845621	11.5585506480638	7.84442324326467	8.6609198241924	5.79854738849661	7.02329225988819	4.02028565127141	5.14296845004703	2.48811870362555	3.49937506014389	-2.63	363748.116426838	16.2356303710527	6.86337703354	3.32023693083481	146.536354980319	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	53.9484552897839	44.3878315465477	16.0040501770953	10.4405986853983	4.79453718407182	17.1200308242997	0	0	0	20.7712115990719	0	92.1688554620421	0	11.8408686377113	0	0	0	11.3367858779347	5.78324494636494	0	32.6120802367832	42.3660890299594	54.5973036161545	0	0	0	17.07	0	4.79453718407182	0	5.78324494636494	5.563451491697	26.4446488624936	5.563451491697	11.3367858779347	68.4447780155358	18.7646058374019	0	0	1.591929537247	14.8840534805903	0	4.64618508202921	6.43957160178886	17.5099619247405	0	6.09496504027078	0	0.136363636363636	24	0	1	0	0	0	2	1	3	2	0	2	2	0	0	0	3	5.30416000000001	100.8265	4.28886792769316
CHEMBL4086052	Cc1ccc(C#Cc2sc3c(c2C(=O)c2ccc(C)cc2)CCCC3)cc1	13.3063805780959	0.113524187452759	13.3063805780959	0.113524187452759	0.406891494526864	370.517	348.341	370.139136324	134	0	0.194927155243547	-0.288521893488794	0.288521893488794	0.194927155243547	0.851851851851852	1.48148148148148	2.18518518518519	32.1335610125249	9.90617931079553	2.24877901432496	-2.11938406933931	2.3514954083272	-2.0820152692208	7.12767627760303	0.103322291015179	1.77676747372796	1040.68870665334	18.8027541405048	15.7637258591909	16.5802224401187	13.1141935407296	9.46221362697418	10.2787102079019	7.22619767763854	8.33136939316108	5.08405735726886	6.29129114540736	3.5092431192986	4.74938803247723	-2.63	2257375.53699453	17.7673787001735	7.54501054356947	3.74691077266336	164.62535016998	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	53.4455397130193	63.1473808385612	16.0040501770953	10.4405986853983	4.79453718407182	17.1200308242997	0	0	0	39.5307608910853	0	91.6659398852775	0	11.8408686377113	0	0	0	11.3367858779347	5.78324494636494	12.841643245852	25.6883430370925	60.7711837675084	48.5309365476929	0	0	0	17.07	0	4.79453718407182	0	5.78324494636494	0	40.8299665375703	27.9883232917183	11.3367858779347	43.3219396104603	30.8973399743251	0	0	1.71605247963383	15.582276689627	0	6.21733453939172	6.69083803120013	16.0924222399908	4.42124732061736	4.11316203287253	0	0.24	27	0	1	1	0	1	2	1	3	2	0	2	2	0	0	0	4	5.87454000000001	112.7315	4.31668273807812
CHEMBL4066231	Cc1ccc(C#Cc2sc3c(c2C(=O)c2ccc([N+](=O)[O-])cc2)CCCC3)cc1	13.3063805780959	-0.459134930525624	13.3063805780959	0.020107698688597	0.252859106531322	401.487	382.335	401.108564468	144	0	0.268969521627063	-0.28852182444545	0.28852182444545	0.268969521627063	1	1.68965517241379	2.37931034482759	32.1335611825888	9.9073116946354	2.25330684065921	-2.11824005220472	2.35315656769321	-2.08313883663129	7.12768007337815	-0.384440447962428	1.75193592961873	1145.82183392707	20.3801044096945	16.0274360356186	16.8439326165463	14.0248771432526	9.55096879639427	10.367465377322	7.16415608328112	8.26932779880366	5.1106137331134	6.3178475212519	3.53882817577197	4.77897308895059	-3.23	5543856.84677122	19.1023460344765	8.02149689101409	3.98487111540905	172.913383778083	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	11.3367858779347	23.6166199474759	68.3563777757938	28.1367843140185	15.363909734216	9.71784823288949	22.8074170989832	0	0	0	32.6070236913947	0	96.2168066623461	0	11.8408686377113	0	5.68738627468356	0	11.3367858779347	10.7065559951826	12.841643245852	28.8789241061675	55.2077322758114	48.5309365476929	0	0	0	60.21	4.92331104881767	14.9088554528374	0	11.4706312210485	11.126902983394	41.6873366687993	34.7060669592447	11.3367858779347	31.1892054735371	11.8408686377113	0	0	1.6127191463005	25.786150318459	10.9013624688227	4.31601766696374	6.30877079108095	13.822038228398	4.05304024991029	2.03323446339815	0	0.208333333333333	29	0	4	1	0	1	2	1	3	4	0	5	3	0	0	0	4	5.47432000000001	114.6489	4.66978921542847
CHEMBL445955	Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)o2)cc1	11.9668204996262	-0.649962117307896	11.9668204996262	0.117453356227706	0.384651034928584	297.31	282.19	297.10010796	112	0	0.266978933388066	-0.457373925887605	0.457373925887605	0.266978933388066	1	1.59090909090909	2.18181818181818	16.4668830862701	10.0878342744952	2.01902642601332	-1.95639095742753	2.12153210733544	-2.14227251857579	6.06204996857106	-0.123636295497882	2.02684220616596	723.37214188872	15.9493829893763	11.9454611587878	11.9454611587878	10.579718698119	6.5935213912925	6.5935213912925	4.61313026962202	4.61313026962202	2.89179530887219	2.89179530887219	1.714504678322	1.714504678322	-2.92	114731.633012004	15.4684858970493	7.19244979043438	4.29132331266597	127.079393961415	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	29.8289197655434	37.2845316571155	11.6394715985309	0	19.2134783299743	23.8424648893842	0	5.4800965981212	0	6.92373719969062	0	71.1976404455803	0	0	5.4800965981212	0	0	0	16.8976777004937	4.79453718407182	6.92373719969062	27.4419350052147	52.9673935614908	0	12.1520402136678	0	79.54	5.90717972935151	9.58907436814364	0	5.78324494636494	17.0839463294459	11.6394715985309	17.632136811789	30.3414883806803	19.0564713366138	0	9.62440396183064	5.39647208574788	0	22.8063511987359	8.35859464667989	3.17541545062389	0.159022669750485	10.6214199316412	5.52533762411964	1.95738639270115	0	0.058823529411765	22	2	5	0	0	0	1	1	2	4	2	5	5	0	0	0	2	3.00272	82.2147	4.7956086680807
CHEMBL4069219	Cc1ccc(C(=O)C[n+]2ccc3c(c2)[nH]c2ccccc23)cc1.[Br-]	12.4025667674477	0	12.4025667674477	0	0.413919875338376	381.273	364.137	380.052425264	120	0	0.227017722200949	-1	1	0.227017722200949	0.958333333333333	1.66666666666667	2.45833333333333	79.9040003505412	10.0914052876314	2.13741365160744	-1.99228730140864	2.22862148419921	-2.99600472643362	6.06038426765824	-0.681470607418688	1.68999859302204E-06	1018.86613707234	15.8111903089421	13.2913861012455	14.8773826403602	11.2035099382067	7.69970415809487	7.69970415809487	5.90430655338553	5.90430655338553	4.2040677295752	4.2040677295752	2.93990735732531	2.93990735732531	-2.46	337905.160467545	16.3996152971605	6.57362448445598	2.97184164467749	150.259656833269	21.9654293730735	5.51670071761626	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	48.0280209709283	12.9901042681522	27.9189677067045	0	26.3430876839895	27.5890948105271	0	4.98397852094721	0	13.4684936056032	0	78.1178937427746	0	0	21.5485504999176	0	0	0	10.7672234673121	6.54475640591258	6.92373719969062	15.9214401674658	66.9909907593807	0	21.8058498641621	0	36.74	0	4.79453718407182	0	22.7646957984912	6.54475640591258	22.1603044186265	10.7724484289296	0	60.2827264014778	23.183079726332	0	1.93046012849584	0	15.8092841903367	2.38809814370601	4.07320301803971	0.116167695473252	18.0187659917864	3.96837962962963	2.3623078691991	0	0.1	24	1	3	0	0	0	2	2	4	1	1	4	3	0	0	0	4	0.80392	91.5092	4.40782324260413
CHEMBL4288578	Cc1ccc(C(=O)Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccccc32)cc1	12.9104693045084	-1.1449230109404	12.9104693045084	0.046459724321828	0.348252360339776	451.529	434.393	451.066048024	156	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.12903225806452	1.83870967741935	2.54838709677419	32.1811993032849	10.0911195119847	2.33499375830217	-2.09904450985961	2.32503868392221	-2.32789370707665	8.26385885494042	-0.139805992363631	1.71726569191695	1261.5015801904	22.1205913857006	16.4404618193989	18.0734549812543	14.8294075958929	9.35562251228684	10.5803673836784	6.99565749512685	8.67142308432301	4.78649744680693	6.16427570790235	3.2336493026977	4.45806794161794	-3.3	11373113.8544189	20.9520026737684	8.44393940119417	4.27892663039909	186.918510584809	9.67362704263206	16.6896949894715	5.78324494636494	0	5.90717972935151	5.96930528795185	19.2835212830659	4.98397852094721	0	0	65.9414122949045	19.0564713366138	11.6394715985309	22.4832943550351	19.4901389470562	63.0694439837315	0	14.450987899589	0	13.4684936056032	6.54475640591258	70.3873805429769	0	0	0	0	0	23.9797583924378	48.0825357495696	16.1338307740562	6.92373719969062	21.7458446654657	53.4360730615829	0	17.1094215420664	0	92.5	18.4212414232159	14.3836115522155	0	21.5536719517265	16.9045567073132	27.7419468895549	0	22.7758538915484	43.3219396104603	4.98397852094721	17.3244008378874	1.92907456639912	6.17471173767325	42.4565767417485	9.01313438544041	3.0949236641562	-1.28882757832801	14.722576652978	1.5590991643571	1.50539733224207	0	0.136363636363636	31	1	7	0	1	1	2	1	3	7	1	9	6	0	1	1	4	3.51342	122.7573	5.05799194697769
CHEMBL3785244	Cc1ccc(C(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)cc1	13.3334358554538	-0.450095775837118	13.3334358554538	0.199972232720248	0.443556339613774	408.457	388.297	408.1473925	152	0	0.345006483353998	-0.422245187083389	0.422245187083389	0.345006483353998	0.967741935483871	1.67741935483871	2.45161290322581	16.3926758226405	9.98055758950384	2.34307280617559	-2.21771499306837	2.33430372942756	-2.26602787818546	6.05574897950111	0.071093025619893	1.59450618875485	1355.06871247069	21.3716682412572	16.9865328814224	16.9865328814224	15.097356788324	10.1591372277749	10.1591372277749	7.67840530501908	7.67840530501908	5.55362921172266	5.55362921172266	3.886715433466	3.886715433466	-3.99	21794494.1558255	19.002106862159	7.68534324984679	3.54784256825491	178.799288682209	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	66.2271221763131	36.7526569652341	17.3704973290878	17.3169773236157	9.21168812112517	22.5881090882292	0	5.00891252395453	5.10140752573972	19.3863996517646	0	117.6030684284	0	0	5.62558631907799	0	0	0	16.6277772560767	0	6.92373719969062	39.5110056029338	99.2422346053275	0	10.969244356107	0	62.88	5.62558631907799	9.58907436814364	0	11.9490205584995	28.8424297507329	16.5131271978588	5.00891252395453	24.2654682738464	67.5874078843067	5.10140752573972	4.41715093705335	5.49984255823542	0	26.0298489062879	6.93183274544386	3.6186157448688	-0.199972232720248	26.0396160198014	0.435233056185438	1.9783165352308	0	0.115384615384615	31	0	5	0	1	1	3	1	4	4	0	5	3	0	0	0	5	5.09292000000001	120.1695	4.87909718238547
CHEMBL1927748	Cc1ccc(C(=O)Nc2c(NC(=O)CCl)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.302263418372	-0.51163273938797	13.302263418372	0.038457524985303	0.472559842646781	432.863	415.727	432.087684704	154	0	0.255234914613876	-0.323219674617636	0.323219674617636	0.255234914613876	0.806451612903226	1.45161290322581	2.09677419354839	35.4956640472055	9.82469591124104	2.33108784822784	-2.22592769848741	2.36631030911632	-2.25459957243885	6.32476522434317	-0.113473903360257	1.85593195575708	1248.93417734291	22.1205913857006	16.4915671079475	17.2474960539659	14.9010859031649	9.49671229019193	10.0312347740168	7.11647218015213	7.38373342206455	5.04108999442087	5.28382956049508	3.49485489688998	3.56167020736808	-3.77	10634421.3048139	20.5006640204348	8.16168099627281	3.7327531861708	182.778492058748	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	41.9616539024667	31.1892054735371	22.253805966788	16.9382240410641	19.1781487362873	46.3565617910325	0	0	0	6.92373719969062	16.513580652983	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	29.2608527964032	4.79453718407182	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	92.34	17.5976044050679	19.1781487362873	0	39.7283754157934	11.126902983394	5.563451491697	12.1327341369232	48.5309365476929	6.92373719969062	10.6335772080127	11.6009398902325	0	5.61239703688995	51.1553197331546	5.30237147791215	2.34444876999512	-2.03522113629828	16.3322157891855	0	1.89957944027201	0	0.083333333333333	31	2	6	1	0	1	3	0	3	4	2	7	4	0	0	0	4	4.20002	118.2309	5.41228903498109
CHEMBL1927891	Cc1ccc(C(=O)Nc2c(NC(=O)CN(C)C)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.4283265185091	-0.45313318846057	13.4283265185091	0.071124758545393	0.494113924447523	441.487	418.303	441.168856216	166	0	0.255234914616112	-0.323139416835238	0.323139416835238	0.255234914616112	0.787878787878788	1.42424242424242	2.06060606060606	16.1546208634451	9.82464884617544	2.33180529137129	-2.22994622365199	2.36633482486208	-2.28905612884794	6.31478836860716	-0.116307355405244	1.82439702471098	1293.38919110824	23.6979416548902	18.5608162304382	18.5608162304382	15.7569279508215	10.4401060052963	10.4401060052963	8.22062456973796	8.22062456973796	5.37955464134161	5.37955464134161	3.78818904028503	3.78818904028503	-4.1	22912156.7813424	22.1067491475123	8.79908952628345	4.30955970903631	190.964943730863	15.5334869388631	0	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	0	41.9616539024667	45.2845494388914	22.253805966788	23.4829804469767	19.1781487362873	34.7556219008	0	4.89990973085048	0	6.92373719969062	31.2736775792796	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	0	48.9208594535503	4.79453718407182	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	95.58	5.90717972935151	19.1781487362873	0	52.0835530524521	11.126902983394	5.563451491697	12.1327341369232	67.5261902438978	6.92373719969062	10.6335772080127	0	0	0	53.7407864232061	5.53302482258335	2.57794417787959	-1.46601504310785	16.5817242889429	0	2.02134078038164	3.51119455011417	0.153846153846154	33	2	7	1	0	1	3	0	3	5	2	7	5	0	0	0	4	3.52282	126.0649	5.40671393297954
CHEMBL1927892	Cc1ccc(C(=O)Nc2c(NC(=O)CN(C)CC3OCCO3)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.5938583429396	-0.471615231109279	13.5938583429396	0.015241780609295	0.389926571311253	513.55	486.334	513.189985584	194	0	0.255234914616112	-0.348895805474346	0.348895805474346	0.255234914616112	0.868421052631579	1.52631578947368	2.21052631578947	16.71826798467	9.82464569013756	2.33395104868486	-2.23653192478796	2.36702499609699	-2.35939391990846	6.31483783347223	-0.117989180763854	1.47623985147715	1426.72602377596	26.8108258300126	21.0759834241152	21.0759834241152	18.3125708434873	12.2661232562577	12.2661232562577	9.35073195981851	9.35073195981851	6.48480960402911	6.48480960402911	4.57779633268396	4.57779633268396	-4.18	468127661.926033	25.4687545307017	10.6649607885098	5.1217318656101	219.281029379538	20.1073031156128	0	17.8565166220651	5.90717972935151	5.90717972935151	0	24.0780584671378	0	0	0	41.9616539024667	38.2368774562142	28.7985623727006	36.6967443760025	28.6518746438874	34.7556219008	0	4.89990973085048	0	13.2137639290258	43.9845259315409	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	0	67.9217345351468	14.2682630916719	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	114.04	17.9804514050517	19.1781487362873	0	46.3003081060871	30.8854233183324	5.563451491697	12.1327341369232	60.4785182612206	6.92373719969062	10.6335772080127	9.4737259076001	10.8719753168233	0	54.7565903469852	5.59461062126106	2.42311645441389	-1.5691806812739	16.5411068100384	-0.398513978233773	3.35303116826207	1.76059727505709	0.241379310344828	38	2	9	1	1	2	3	0	3	7	2	9	7	0	1	1	5	3.26592	140.6999	5.83564714421556
CHEMBL1927893	Cc1ccc(C(=O)Nc2c(NC(=O)CN(C)CCc3ccccn3)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.642315169256	-0.462513209809456	13.642315169256	0.060618750813522	0.304035907762689	532.6	504.376	532.211055376	200	0	0.255234914616112	-0.323139268269417	0.323139268269417	0.255234914616112	0.8	1.5	2.2	16.154676496265	9.82464487186171	2.33268548482194	-2.23336661648263	2.36692124626811	-2.32213730981023	6.31487381758524	-0.116574291017623	1.43680000966506	1614.24243405699	28.2250393923857	22.2316444650698	22.2316444650698	19.3125708434873	12.9331543884984	12.9331543884984	9.79169953235188	9.79169953235188	6.80905667643766	6.80905667643766	4.67660223996438	4.67660223996438	-4.95	1040640818.16429	26.6489546872669	11.4274346503252	5.57290598718524	231.60662803227	10.6335772080127	0	11.5664898927299	5.90717972935151	5.90717972935151	0	29.062036988085	0	0	0	48.0280209709283	50.3696115931375	47.1101555620881	23.4829804469767	19.1781487362873	34.7556219008	0	9.88388825179769	0	13.3445588226166	30.770762002515	124.134252406644	0	0	10.6335772080127	11.3747725493671	0	0	53.4019223977329	11.2153588069978	6.92373719969062	53.4582484972459	85.059615461614	0	0	0	108.47	11.6904246757164	19.1781487362873	0	46.3003081060871	24.0924810122326	11.2573794865455	6.06636706846161	48.6614130508444	49.2031542555263	15.6175557289599	0	0	0	59.4194472973353	5.65354961876635	3.42842709723335	-1.50377128208148	22.3363676708429	2.40906184982038	2.59562602858162	1.8279583861682	0.15625	40	2	8	1	0	1	3	1	4	6	2	8	8	0	0	0	5	4.53072	152.9489	5.17522353752445
CHEMBL1927894	Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCCC3)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.5292356094182	-0.437454176114891	13.5292356094182	0.090864984882842	0.461631530747401	467.525	442.325	467.18450628	176	0	0.255234914616112	-0.323139122123204	0.323139122123204	0.255234914616112	0.8	1.45714285714286	2.14285714285714	16.1546876758783	9.82464562919632	2.33346512588867	-2.2323182450486	2.36718701506246	-2.31500788091031	6.31482617442163	-0.116630466942068	1.55388937727424	1355.11540787318	24.5263687796364	19.3892433551844	19.3892433551844	16.9187239933699	11.67813434633	11.67813434633	8.96609621214078	8.96609621214078	6.48561697112526	6.48561697112526	4.64480387932889	4.64480387932889	-4.1	123775255.520119	22.6803630512065	9.27111905583956	4.37950007620789	202.688996806127	10.6335772080127	0	11.5664898927299	5.90717972935151	5.90717972935151	0	24.0780584671378	0	0	0	41.9616539024667	57.1203615312142	22.253805966788	23.4829804469767	19.1781487362873	34.7556219008	0	4.89990973085048	0	19.7653804455426	30.2678464257504	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	0	47.9150283000211	4.79453718407182	6.92373719969062	60.6059637482495	60.6636706846161	0	0	0	95.58	5.90717972935151	19.1781487362873	0	52.0835530524521	11.126902983394	31.4946075493742	0	48.5309365476929	19.0564713366138	15.5334869388631	0	0	0	54.7339246233898	5.6688967361636	2.717267171561	-1.34606886414651	16.7538204703943	2.11112064039692	3.86103922224083	0	0.214285714285714	35	2	7	1	1	2	3	0	3	5	2	7	5	0	1	1	5	4.05702	133.1849	4.75547548842992
CHEMBL1927898	Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCN(C)CC3)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.593543630457	-0.442523811866345	13.593543630457	0.08477683061287	0.440378481303615	496.567	468.343	496.211055376	188	0	0.255234914616112	-0.323139111198145	0.323139111198145	0.255234914616112	0.783783783783784	1.43243243243243	2.10810810810811	16.1547230632993	9.82464086619948	2.3338668017864	-2.31456970070263	2.36701047330469	-2.46662901928332	6.31484364406205	-0.117235421208866	1.50859976592558	1405.90409220232	26.1037190488261	20.8364569506844	20.8364569506844	17.8125708434873	12.2578034738637	12.2578034738637	9.56226535623784	9.56226535623784	6.88283056662522	6.88283056662522	4.71005095366587	4.71005095366587	-4.14	235163605.085491	24.5498272385519	10.0815198226381	4.93627903789079	214.813772590727	15.5334869388631	0	11.5664898927299	5.90717972935151	5.90717972935151	0	24.0780584671378	0	0	0	41.9616539024667	38.2368774562142	48.4328315904383	23.4829804469767	19.1781487362873	34.7556219008	0	9.79981946170096	0	6.92373719969062	50.4050312202527	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	0	72.9521228253739	4.79453718407182	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	98.82	5.90717972935151	19.1781487362873	0	52.0835530524521	11.126902983394	31.7424771153473	0	48.5309365476929	26.104143319291	20.4333966697136	0	0	0	57.30321738217	5.69604554920121	2.67430622771815	-1.3765573173997	16.7538204703943	0	5.40354875152664	2.04561893638933	0.241379310344828	37	2	8	1	1	2	3	0	3	6	2	8	5	0	1	1	5	3.20862	141.4479	5.46092390120722
CHEMBL1927899	Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCN(CCO)CC3)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.6290078792729	-0.460174239887652	13.6290078792729	0.06442544378421	0.338710470863542	526.593	496.353	526.22162006	200	0	0.255234914616112	-0.395044554420694	0.395044554420694	0.255234914616112	0.794871794871795	1.43589743589744	2.1025641025641	16.2515544564881	9.82464071065792	2.3343857300515	-2.33447447342312	2.36714588828644	-2.48740223347825	6.31485821191488	-0.11730593277702	1.45087774019982	1442.20675218278	27.5179326111992	21.6978841085574	21.6978841085574	18.8505756459481	12.9430454103974	12.9430454103974	9.82423701520408	9.82423701520408	7.16807250315893	7.16807250315893	5.01650046389047	5.01650046389047	-4.18	645028534.986102	26.4280373066248	11.2836159985014	5.51189699295257	225.97294845732	15.7401046028534	0	11.5664898927299	5.90717972935151	5.90717972935151	0	28.9779681979882	0	0	0	41.9616539024667	31.1892054735371	54.9775879963509	30.0898624114896	24.284676131128	34.7556219008	0	9.79981946170096	0	6.92373719969062	56.508997608001	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	0	84.1626166079629	4.79453718407182	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	119.05	11.6904246757164	19.1781487362873	0	52.9071900706	30.7611722011317	18.6529643035221	6.06636706846161	42.4645694792313	23.9563810674643	15.5334869388631	5.10652739484071	0	0	57.3735731206055	14.8179912784048	2.52923540474495	-1.46799820677138	16.6392310833701	0	5.60796731964603	0	0.266666666666667	39	3	9	1	1	2	3	0	3	7	3	9	7	0	1	1	5	2.57112	147.4767	5.68402965454308
CHEMBL1927897	Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCSCC3)ccc3c2C(=O)c2ccccc2C3=O)cc1	13.5651152390479	-0.43883158658321	13.5651152390479	0.089198318216175	0.430902551611164	499.592	474.392	499.15657728	182	0	0.255234914616112	-0.323139115505089	0.323139115505089	0.255234914616112	0.833333333333333	1.5	2.19444444444444	32.1664930523507	9.82464326710688	2.33340543086395	-2.26077329623399	2.36722615852081	-2.38528036631418	7.98883691897563	-0.116788785918358	1.53270673107023	1378.04220936938	25.233475560823	19.7974916456483	20.613988226576	17.4187239933699	11.7554846155196	12.9101851538989	8.87136186665002	10.0961067380416	6.39063852553829	7.33313716639802	4.46334389331566	5.44206470778907	-3.75	164871472.618171	23.9670035671819	10.0846668429985	4.69444444444445	212.812106831492	10.6335772080127	0	11.5664898927299	5.90717972935151	5.90717972935151	0	24.0780584671378	0	11.7618849493911	0	41.9616539024667	31.1892054735371	46.8490259921067	23.4829804469767	19.1781487362873	46.5175068501911	0	4.89990973085048	0	6.92373719969062	41.773553639244	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	11.7618849493911	59.4207355135146	4.79453718407182	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	95.58	5.90717972935151	19.1781487362873	0	52.0835530524521	11.126902983394	30.1586715170157	0	48.5309365476929	30.818356286005	15.5334869388631	0	0	1.85775866478156	54.9521147182969	5.68916884500714	2.70551956574119	0.589843251610062	16.7646454313964	0	3.77428285650009	0	0.214285714285714	36	2	7	1	1	2	3	0	3	6	2	8	5	0	1	1	5	4.01002	141.2759	4.71987710369769
CHEMBL1927742	Cc1ccc(C(=O)Nc2ccc3c(c2NC(=O)c2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1	13.5662501041127	-0.464497703274759	13.5662501041127	0.056359074493995	0.355505694700173	474.516	452.34	474.157957184	176	0	0.255234915495569	-0.320123443751313	0.320123443751313	0.255234915495569	0.555555555555556	1.05555555555556	1.61111111111111	16.1541838316933	9.82449515793119	2.33259712850313	-2.22777231887464	2.36887641141936	-2.25338558540801	6.31611920496884	0.097809982419772	1.61351915045986	1551.38772224495	25.3966122676395	19.7158969305102	19.7158969305102	17.3294075958929	11.4472648627322	11.4472648627322	8.75481477300228	8.75481477300228	6.20758740735703	6.20758740735703	4.21066112291013	4.21066112291013	-4.84	150876355.327997	22.9278003108818	9.07478682693925	4.09335374511314	207.532320037931	10.6335772080127	0	11.5664898927299	0	11.814359458703	0	19.1781487362873	0	0	0	59.6578395310869	50.2456768101509	27.817257458485	16.9382240410641	19.1781487362873	34.7556219008	0	0	0	13.8474743993812	10.6335772080127	129.436750892039	0	0	10.6335772080127	11.3747725493671	0	0	23.3808493514329	0	13.8474743993812	63.6857606698633	84.9291389584626	0	0	0	92.34	17.5976044050679	19.1781487362873	0	33.8483719708231	16.690354475091	11.126902983394	12.1327341369232	60.6636706846161	25.9802085363045	10.6335772080127	0	0	0	52.9777289569318	5.59997105169228	3.89909397965197	-1.58574124351812	23.6089148394733	0	3.8333657491021	0	0.066666666666667	36	2	6	1	0	1	4	0	4	4	2	6	4	0	0	0	5	5.58344	138.0134	5.5003129173816
CHEMBL4088392	Cc1ccc(C(=O)c2c(-c3ccccc3)sc(C)c2C)cc1	12.9925807823129	0.111762093726379	12.9925807823129	0.111762093726379	0.577966349629986	306.43	288.286	306.107836196	110	0	0.194272486794386	-0.288547401867769	0.288547401867769	0.194272486794386	0.863636363636364	1.5	2.13636363636364	32.1335606792797	9.96356735228817	2.20983316299508	-2.05910398262645	2.36812808905554	-2.03220086625022	7.15715469206418	0.103440567603787	2.14054066354434	810.91851179429	15.6898699653825	13.0126490036344	13.8291455845621	10.5753874004694	7.34442324326467	8.1609198241924	5.5485473884966	6.77329225988819	3.96210574516118	5.21842873171636	2.54247339780913	3.70560157539722	-2.19	139301.204002146	14.7350201975672	5.89643202463227	2.62212167188094	134.807245359667	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	60.1607551078515	31.8981145824659	20.8811973707966	0	4.79453718407182	17.1200308242997	0	0	0	20.7712115990719	0	81.7282567766438	0	10.4405986853983	0	0	0	11.3367858779347	5.78324494636494	0	20.7712115990719	31.9254903445611	54.5973036161545	0	10.4405986853983	0	17.07	0	4.79453718407182	0	5.78324494636494	0	32.6944046521863	4.8771471937013	11.3367858779347	56.3120438786125	19.0564713366138	0	0	1.69939198055766	15.2661823927102	0	4.96562766940518	0.111762093726379	17.9692364073984	0	6.1544661228689	0	0.15	22	0	1	0	0	0	2	1	3	2	0	2	3	0	0	0	3	5.57136	93.8405	4.58452583189076
CHEMBL4093695	Cc1ccc(C(=O)c2c(-c3ccccc3)sc3c2CCCC3)cc1	13.2914923469388	0.174308390022676	13.2914923469388	0.174308390022676	0.551203795059952	332.468	312.308	332.12348626	120	0	0.194283426161927	-0.288547203647092	0.288547203647092	0.194283426161927	0.916666666666667	1.625	2.375	32.1335612732107	9.89521832624444	2.26032233034337	-2.12551963150228	2.40947848848991	-2.079760135818	7.15808622551397	0.103394814504928	1.87805195187353	872.338313634373	16.5182970901287	13.8410761283806	14.6575727093083	11.7371834430179	8.55153002445122	9.36802660537895	6.47619767763854	7.58136939316108	4.74809967338085	6.08897364929891	3.44818946519387	4.84020619944224	-2.19	614868.137821097	15.3442723196901	6.36843014276612	2.71496150900966	146.531298434931	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	60.1607551078515	43.7339266747887	20.8811973707966	0	4.79453718407182	17.1200308242997	0	0	0	32.6070236913947	0	81.7282567766438	0	10.4405986853983	0	0	0	11.3367858779347	5.78324494636494	12.841643245852	6.92373719969062	44.7671335904131	54.5973036161545	0	10.4405986853983	0	17.07	0	4.79453718407182	0	5.78324494636494	0	34.4091449146443	28.8456934229473	0	53.801355357166	19.0564713366138	0	0	1.82036420277988	15.8504180314101	0	5.38789605669837	0.174308390022676	18.3138682416136	4.56811411003285	2.05169763410925	0	0.227272727272727	24	0	1	1	0	1	2	1	3	2	0	2	3	0	0	0	4	5.83332	101.0085	4.42620041778426
CHEMBL4063352	Cc1ccc(C(=O)c2c(-c3ccccc3)sc3c2CCCCC3)cc1	13.403737244898	0.178938019652305	13.403737244898	0.178938019652305	0.406062823391797	346.495	324.319	346.139136324	126	0	0.194283426156069	-0.288547203647104	0.288547203647104	0.194283426156069	0.88	1.6	2.36	32.1335613378209	9.93717586751523	2.25442403739427	-2.07947946874415	2.40479030211246	-2.05325260206909	7.1580169281426	0.103408841881471	1.87756219094855	887.847155153259	17.2254038713152	14.5481829095671	15.3646794904948	12.2371834430179	9.05153002445122	9.86802660537895	6.82975106823181	7.93492278375435	4.99809967338085	6.33897364929891	3.6249661604905	5.01698289473888	-2.19	843334.010728708	16.2877317208384	6.97056836722065	3.18858083972807	152.896240549327	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	66.5815767307775	43.7339266747887	20.8811973707966	0	4.79453718407182	17.1200308242997	0	0	0	39.0278453143207	0	81.7282567766438	0	10.4405986853983	0	0	0	11.3367858779347	5.78324494636494	12.841643245852	6.92373719969062	51.1879552133391	54.5973036161545	0	10.4405986853983	0	17.07	0	4.79453718407182	0	5.78324494636494	0	34.4091449146443	35.2665150458733	0	41.6686212202428	31.1892054735371	0	0	1.83369753611321	15.9777092256656	0	5.4134487777868	0.178938019652305	18.3748095996382	5.83223364229632	2.05582986551421	0	0.260869565217391	25	0	1	1	0	1	2	1	3	2	0	2	3	0	0	0	4	6.22342	105.6255	4.63004239265395
CHEMBL4083055	Cc1ccc(C(=O)c2c(C#Cc3ccccc3)sc(C)c2C)cc1	12.9628133660872	0.050195998152348	12.9628133660872	0.050195998152348	0.45989928160659	330.452	312.308	330.107836196	118	0	0.194916191611365	-0.288522092170448	0.288522092170448	0.194916191611365	0.875	1.54166666666667	2.20833333333333	32.1335603529641	9.98536570399284	2.19286877486729	-2.02696591932868	2.28726517107542	-2.03527911415363	7.12669441867554	0.103368758638908	2.03619383644787	935.375262375974	17.1040835277556	14.0126490036344	14.8291455845621	11.5585506480638	7.84442324326467	8.6609198241924	5.79854738849661	7.02329225988819	4.02028565127141	5.14296845004703	2.48811870362555	3.49937506014389	-2.63	361792.954764305	16.2356303710527	6.86337703354	3.32023693083481	146.536354980319	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	53.9484552897839	44.3878315465477	16.0040501770953	10.4405986853983	4.79453718407182	17.1200308242997	0	0	0	20.7712115990719	0	92.1688554620421	0	11.8408686377113	0	0	0	11.3367858779347	5.78324494636494	0	32.6120802367832	42.3660890299594	54.5973036161545	0	0	0	17.07	0	4.79453718407182	0	5.78324494636494	5.563451491697	32.0081003541906	0	11.3367858779347	75.3685152152264	11.8408686377113	0	0	1.591929537247	14.9510091227849	0	4.58406188244073	6.41667461892164	17.561897629578	0	6.06109387569435	0	0.136363636363636	24	0	1	0	0	0	2	1	3	2	0	2	2	0	0	0	3	5.30416	100.8265	4.5958507507903
CHEMBL4071535	Cc1ccc(C(=O)c2c(C#Cc3ccccc3)sc3c2CCCC3)cc1	13.261724930713	0.112742294448644	13.261724930713	0.112742294448644	0.433483616583442	356.49	336.33	356.12348626	128	0	0.194927155243547	-0.288521893488794	0.288521893488794	0.194927155243547	0.923076923076923	1.65384615384615	2.42307692307692	32.1335609468962	9.90622393132118	2.24863443940066	-2.11936712610195	2.35129914664252	-2.08200007707824	7.1276741370289	0.103322528876384	1.79386872242877	998.104475375528	17.9325106525018	14.8410761283806	15.6575727093083	12.7203466906123	9.05153002445122	9.86802660537895	6.72619767763854	7.83136939316108	4.80627957949108	6.01351336762958	3.39383477101029	4.63397968418892	-2.63	1589074.62716368	16.817847922472	7.31524427165901	3.36021795976917	158.260408055583	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	53.9484552897839	56.2236436388705	16.0040501770953	10.4405986853983	4.79453718407182	17.1200308242997	0	0	0	32.6070236913947	0	92.1688554620421	0	11.8408686377113	0	0	0	11.3367858779347	5.78324494636494	12.841643245852	18.7646058374019	55.2077322758114	54.5973036161545	0	0	0	17.07	0	4.79453718407182	0	5.78324494636494	0	46.3934180292673	16.8614203083243	11.3367858779347	61.5210408158451	11.8408686377113	0	0	1.71290175946922	15.5352447614848	0	4.9826875070733	6.64337057508189	17.8290177550234	4.42427991933178	2.03916438920227	0	0.208333333333333	26	0	1	1	0	1	2	1	3	2	0	2	2	0	0	0	4	5.56612	107.9945	4.69100897099984
CHEMBL3939898	Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2Cc2ccccc2)c1	12.6309062045724	-3.79929991959877	12.6309062045724	0.02332016099217	0.251910382172278	565.721	534.473	565.181746472	204	0	0.237547704372448	-0.485299078444126	0.485299078444126	0.237547704372448	1.05128205128205	1.76923076923077	2.43589743589744	32.2331435056097	10.005754028421	2.17072869930987	-2.15479231068233	2.28499791077379	-2.15761398547559	7.99376355830487	-0.113365266315963	1.48386536122194	1536.18407169247	27.9929885848168	21.9953546414975	23.6283478033529	18.5963753539639	12.3476579248983	14.8795759624734	9.36143977337276	11.8653614717001	5.92377986345892	7.8197724472941	3.89828360844721	5.17040695693056	-3.67	440705606.555603	28.340897917892	12.4572761048026	7.6853273600629	232.397810218721	10.0536515578064	12.3563937977968	10.9808409798206	15.9304708827591	0	0	9.36163683186318	13.5567707219369	0	10.1973636166021	68.0739288280036	59.8638330632511	5.68738627468356	17.1930934881771	17.9491971222008	33.3797421068338	0	14.7644632643934	5.13897373760794	49.8926759729972	11.0696422107531	95.3111637946303	0	5.74951183328391	15.1926252954143	5.68738627468356	5.74951183328391	11.7618849493911	34.8422935848207	27.9694667079049	6.92373719969062	42.2801394186335	82.8483247788778	0	0	0	129.2	10.0232911534076	13.2123341684008	0	23.162398776129	29.1308897065782	22.4398663083749	36.0273532232376	0	47.8890392582516	41.4943607569129	9.87583669140799	31.07295691344	1.25992451919039	12.6075860435802	17.2152090009379	3.76848619211965	1.59540484956112	21.8223412206857	0	7.04072451341707	-3.79929991959877	0.25	39	3	9	0	0	0	3	1	4	8	2	11	11	0	0	0	4	4.71542	152.3349	5.22475374025976
CHEMBL478689	Cc1ccc(C)c(/C=C/C(=O)/C=C/c2cc(C)ccc2C)c1	12.0085355253212	0.001678004535147	12.0085355253212	0.001678004535147	0.705835791497868	290.406	268.23	290.167065324	112	0	0.178178266727247	-0.289964766076733	0.289964766076733	0.178178266727247	0.727272727272727	1.13636363636364	1.54545454545455	16.1371810511706	10.0367071625485	1.97463685703586	-2.01503807665221	2.13741554457562	-1.88149785656391	6.04162856291833	-0.109840574437083	2.12257484108607	684.997611627904	16.1125196961929	13.6817509823601	13.6817509823601	10.4523974981812	7.50155909370302	7.50155909370302	5.78912027301031	5.78912027301031	3.72379600375943	3.72379600375943	2.27829747567878	2.27829747567878	-2.41	76061.0181892762	15.9691030081276	7.03692233713703	4.29080327887886	132.555292390806	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	59.6771456078314	62.1007949792182	0	0	4.79453718407182	17.9352851600327	0	0	0	27.6949487987625	0	81.9309515746194	0	0	0	0	0	0	5.78324494636494	4.79453718407182	27.6949487987625	33.380708950182	48.5502426244374	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	11.126902983394	22.253805966788	12.1520402136678	12.1520402136678	64.0931512095322	0	0	0	12.0085355253212	0	6.92642767085408	0.001678004535147	12.4878373319535	7.03077569916856	8.21141243483415	0	0.190476190476191	22	0	1	0	0	0	2	0	2	1	0	1	4	0	0	0	2	5.21598	94.907	5.2839966563652
CHEMBL3422539	Cc1ccc(C)c(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1	11.3805760713887	-0.875243409863945	11.3805760713887	0.14923069671063	0.55550735552538	412.658	368.306	412.334130648	168	0	0.080256255889558	-0.389871757742494	0.389871757742494	0.080256255889558	1.1	1.8	2.5	16.2862480892968	9.44775872236937	2.57234486091609	-2.61163361035785	2.62596290883934	-2.57298612591844	5.55125123690663	-0.171333479666544	1.77465912539083	785.828871278347	22.3720327201867	20.3856265436331	20.3856265436331	13.7682393963052	11.9813417514156	11.9813417514156	11.938196452905	11.938196452905	8.75767126471662	8.75767126471662	6.99401871256225	6.99401871256225	-1.12	2134110.54442932	23.5411754677978	8.09652029023626	4.70172472191104	184.347331801372	10.2130547896814	0	0	0	0	0	0	0	0	0	63.1066261327475	100.012574550829	0	11.2021016219674	10.2130547896814	6.07602010683388	0	0	22.6657930311163	104.614013380284	0	40.9654757873097	0	0	0	0	0	0	21.4151564116488	0	36.5132674304976	96.2547918340262	24.2751213122187	0	6.07602010683388	0	40.46	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	19.262464868778	35.952819343869	0	19.9234945062151	58.8938073106718	0	0	0	0	22.5316276193226	2.5925283476783	0.878069873648877	6.42766605302625	11.2904002865356	15.4463744864549	0	0.714285714285714	30	2	2	2	0	2	1	0	1	2	2	2	5	2	0	2	3	6.84144000000001	127.3846	6.75448733218585
CHEMBL1935538	Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1	12.8101825162138	-3.52071541128031	12.8101825162138	0.12185917302202	0.540883276892869	482.558	456.35	482.151157552	178	0	0.255303114965603	-0.48660758213161	0.48660758213161	0.255303114965603	1.02941176470588	1.79411764705882	2.55882352941176	32.2332571813735	10.0681081339802	2.19705236531085	-2.21423725617972	2.34637365342789	-2.2515206511055	7.91596568912467	0.102155230686756	1.60759336623899	1353.50700495928	24.4574546788841	19.4153176138267	20.2318141947545	16.1132121063695	10.5951531933254	12.4434648125899	8.15377079190327	10.1675335482331	5.57696454726683	6.76859704852842	3.49858892155262	4.00671765488096	-3.72	40734841.7404556	23.4385845044379	9.2627372442247	5.09350106042753	198.666984713663	19.5273774654065	12.3563937977968	11.4990236665678	16.8162334595074	5.90717972935151	0	9.09975317536806	8.41779698432894	0	0	23.7625526970818	55.3062127250833	24.3648768175194	11.943155458195	27.4229230298009	27.3052434321262	0	0	0	20.4543563638942	29.718388067591	76.8511095829425	0	17.2485354998517	23.8325934567027	11.3747725493671	17.2485354998517	0	34.4213601859689	16.6301731179205	13.8474743993812	27.0483431508598	54.5973036161545	0	0	0	94.17	10.0232911534076	13.2123341684008	0	19.3070039999642	34.1867595409158	27.2513396498986	7.04767198267719	36.3982024107697	32.0465756047661	5.31678860400633	14.2105888614001	42.1948234400422	0	12.8101825162138	2.83008579512052	4.3876472179715	1.0856290425391	15.8577816428986	1.1218313985595	4.35742562932241	-2.06207334933433	0.24	34	1	8	0	1	1	3	0	3	6	1	9	7	0	0	0	4	4.25924	130.455	7.16941133131486
CHEMBL3621827	Cc1ccc(C)c(Sc2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)c1	13.1385289640548	-0.16093878600823	13.1385289640548	0.13619058117074	0.404334502927315	402.5	388.388	402.049669688	136	0	0.196315858762567	-0.288560571877621	0.288560571877621	0.196315858762567	0.785714285714286	1.5	2.28571428571429	32.1666441707306	9.83265643038027	2.33012938586714	-2.18369712055548	2.40013233538451	-2.21002046623126	7.99261407254789	0.097979884765444	1.74174396651073	1307.3883114168	19.4134846045141	15.1462225063724	16.7792156682278	13.5417138956582	8.77159295818963	10.3183862824576	6.83354636498406	8.44577100932654	4.95505891186273	6.67435970670453	3.49477109530801	5.24579141621651	-2.83	4426522.09611094	17.2807926075895	6.35958149345432	2.52410096823915	169.489186803065	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	0	48.1600873601608	37.1071115196985	26.4813214261265	17.2916388368956	9.58907436814364	46.0899636225521	0	8.7470799628329	0	23.6384413504168	0	81.9116454978749	0	0	0	0	0	23.4900722945897	20.3135698555628	0	13.8474743993812	42.9697833183256	58.3219034987284	0	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	33.2872074020205	27.0826057879312	5.563451491697	36.0273532232376	6.06636706846161	40.793655567599	0	8.81288879440665	2.62601250839842	28.1955453902559	0	5.17923103410072	-0.29712936717897	15.0419149664636	0	4.10820334022039	0	0.090909090909091	28	0	4	1	0	1	3	1	4	6	0	6	2	0	0	0	5	5.23474	110.761	5.12842706445412
CHEMBL3290884	Cc1ccc(C)c2nc(Cl)c(/C=C3\SC(=S)NC3=O)cc12	11.7337798143949	-0.192474279835391	11.7337798143949	0.192474279835391	0.486140202804576	334.853	323.765	334.000132652	106	0	0.263064578140337	-0.306755214146925	0.306755214146925	0.263064578140337	1.33333333333333	2.04761904761905	2.71428571428571	35.4956973599257	10.0379294828196	2.22228609322407	-2.07585086082479	2.30510300577234	-2.17154750375184	8.264513367674	-0.114654899020679	2.18151655034726	830.023691364264	15.1458998910125	11.3593240166593	13.7482461245332	9.95239749818115	6.26807655383451	7.87078589823533	4.81616541331829	6.89304400875851	3.31346194417349	4.77887455002434	2.1897479049001	3.418493326776	-1.43	66378.0474794123	14.5048867709556	5.40405685626075	2.68585028621511	136.323474915948	5.31678860400633	9.47364390245176	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	47.7134324195935	37.1167645580707	10.9496757061618	10.4218372315063	4.79453718407182	62.7873571364957	0	10.3007671249535	0	13.8474743993812	0	44.9477020112587	0	0	5.31678860400633	0	0	35.5806982826703	15.2116923358577	4.79453718407182	13.8474743993812	16.690354475091	23.1042377192749	5.15310981689279	16.9789450389149	0	41.99	0	4.79453718407182	0	5.90717972935151	14.3787804163418	27.593279407172	11.7618849493911	6.07602010683388	25.9802085363045	16.3671341934152	23.8188133332792	0.461246115730243	12.4746918801063	16.7384258209457	4.01120942512808	3.81087346203914	-0.192474279835391	6.04501161485153	1.73199074074074	4.03013633140482	0	0.133333333333333	21	1	3	0	1	1	1	1	2	4	1	6	1	0	1	1	3	3.99384	92.5357	4.40782324260413
CHEMBL4634782	Cc1ccc(C2C(C#N)=C(N)Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c32)cc1	13.0201947472821	-0.67875012016336	13.0201947472821	0.029540763836399	0.484886185696422	422.44	404.296	422.126657056	156	0	0.205173606161418	-0.506562764865938	0.506562764865938	0.205173606161418	1.0625	1.78125	2.46875	16.4950721536984	9.81875443830741	2.34710234426851	-2.27247716135479	2.48511660286702	-2.21344104407912	5.89105867241964	0.382791099268649	1.79008611927784	1493.87584478881	22.4050484360768	17.1247255618566	17.1247255618566	15.4735655482363	10.009286205987	10.009286205987	7.68653530439661	7.68653530439661	5.64663628042023	5.64663628042023	4.07483931786767	4.07483931786767	-4.5	23205119.4598571	19.4627110103301	7.3255925178021	2.99405838916328	182.963120733867	19.9942087628563	39.8708412844108	5.42879039190054	5.88309965464274	0	0	4.79453718407182	0	5.26189155473849	0	60.1607551078515	12.4871886913876	17.6961856286202	11.4813575378584	14.2605412856941	10.969244356107	5.26189155473849	0	5.73366747716219	12.841643245852	0	105.099923988853	0	28.8919438899315	15.8993208228628	0	11.4990236665678	0	5.10652739484071	0	18.2548500672214	22.6082605212524	87.3979300589149	0	22.2929432666785	0	109.48	11.3466964380619	15.162956133651	0	33.9244722073869	11.3236989105714	16.690354475091	6.06636706846161	6.06636706846161	61.5210408158451	6.06922131279227	14.8876813680156	11.656817124424	0	13.0201947472821	21.0050294644342	8.85214254186196	-0.398582343048433	21.7417538935172	0	1.95597790486232	0	0.076923076923077	32	3	6	0	1	1	3	1	4	6	2	6	2	0	0	0	5	4.6922	120.0612	4.54591772926891
CHEMBL1765298	Cc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1C	13.2725593663391	-0.586346949273536	13.2725593663391	0.099464758125472	0.612990421969384	371.396	354.26	371.126991404	138	0	0.326775017113665	-0.340391254878005	0.340391254878005	0.326775017113665	0.857142857142857	1.60714285714286	2.35714285714286	16.1565275638663	9.80655443644718	2.4124766458046	-2.27276281511678	2.46928595974511	-2.32812605619353	6.23372267167128	0.102872417474794	1.84737477958159	1327.3390263393	19.5766213113306	15.3435470249086	15.3435470249086	13.4523974981812	9.04378198038244	9.04378198038244	7.26201549317553	7.26201549317553	5.62619591191501	5.62619591191501	4.12988406870306	4.12988406870306	-3.67	3461526.13541888	16.4997907857933	5.66135967047836	2.17594339044156	159.507703324394	5.31678860400633	5.81786277783503	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	4.79453718407182	0	0	42.4645694792313	30.5378288744722	22.6179135596246	11.2604908047528	4.79453718407182	17.2981470372558	0	9.96795704189442	0	19.7653804455426	5.31678860400633	102.256467620882	0	0	16.5657988972618	5.81786277783503	0	0	15.7512019882594	0	13.8474743993812	44.0931521804152	57.6267483774442	0	5.69703931305583	0	94.82	17.1669163394169	14.3836115522155	0	5.78324494636494	28.2149096043541	22.253805966788	0	6.06636706846161	50.2456768101509	15.2847456459007	0	0	0	42.8679410834709	3.13616150163769	4.87872488347191	-0.329760015117158	13.2668945525741	0	4.01337132729584	0	0.136363636363636	28	3	6	1	1	2	2	1	3	4	3	6	1	0	0	0	5	2.84504	106.7576	5.3767507096021
CHEMBL2417853	Cc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2C=O)cc1	11.6156166045526	-0.073232607631092	11.6156166045526	0.073232607631092	0.373087774803549	440.934	419.766	440.140388972	158	0	0.229980312501284	-0.354927656251534	0.354927656251534	0.229980312501284	1.03125	1.8125	2.5625	35.4956919666316	9.97603476716477	2.27984199148811	-2.16971758002858	2.32315957962032	-2.16752557171651	6.30910968481636	-0.11920945316575	1.35925333627016	1316.25078988963	22.0787750224437	17.4952143690039	18.2511433150224	15.6016880859736	10.3997483270261	10.7777128000353	7.88505377938915	8.32148955986114	5.71423402726299	5.94933113005073	3.99007596306832	4.15641951810962	-3.7	34044515.5874816	20.216533274545	8.44018298924145	3.94793895063191	190.905726149592	5.31678860400633	0	0	6.41009530611612	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	53.5625937926992	54.4488425938543	34.4012952721123	17.2702265495349	4.79453718407182	46.0004176805675	0	9.99289104490174	5.10140752573972	19.3863996517646	5.31678860400633	100.706236181985	0	0	5.31678860400633	11.3747725493671	0	11.6009398902325	22.1146713537886	4.79453718407182	6.92373719969062	29.153016927165	84.0946559188921	5.02263331374133	10.9029249320811	0	57.59	0	4.79453718407182	0	6.04184082914796	11.4434549366673	45.526380773729	10.5723640156515	6.19684357161308	48.5309365476929	46.5913801242303	11.6009398902325	0	6.09095543506269	16.0050153997792	11.1968194932321	6.94589262034924	0	23.9024111650679	3.25042977375086	2.0529205572025	0	0.115384615384615	32	1	5	0	1	1	3	1	4	4	1	6	5	0	0	0	5	6.24772	129.4547	5.33629907461035
CHEMBL1836101	Cc1ccc(CN2C(=O)S/C(=C\c3c4ccccc4nc4ccccc34)C2=O)cc1	13.0640910808768	-0.254120842781557	13.0640910808768	0.241210894851767	0.310092255289246	410.498	392.354	410.108898816	146	0	0.29336822294878	-0.267947200328886	0.29336822294878	0.267947200328886	0.866666666666667	1.46666666666667	2.1	32.1666666971113	10.0186625472108	2.34787171673595	-2.12356102966655	2.35892276607376	-2.26980921374406	8.18016224476339	-0.122651547074476	1.57676160816931	1288.63532195106	20.6645614600706	16.3318323430432	17.1483289239709	14.597356788324	9.68412294115255	10.5006195220803	7.31323075149266	8.30642215485376	5.23965851047014	6.14705023377445	3.67158963215387	4.49165151011496	-3.44	11548990.0980573	18.5798870644993	7.4276279810471	3.27078420082027	177.7716807663	0	0	0	0	11.1463914425238	0	14.4889840989941	4.98397852094721	0	0	66.2271221763131	48.0212793762328	10.7724484289296	22.4832943550351	9.58907436814364	50.7901463629109	0	9.88388825179769	0	13.4684936056032	0	94.3918958105204	0	0	0	4.79453718407182	0	11.7618849493911	21.0302796943215	11.3392935899844	6.92373719969062	16.690354475091	77.7015413354294	0	27.881869970996	0	50.27	0	9.58907436814364	0	17.6911478484364	4.90513651389005	50.2580892886442	4.89990973085048	0	85.7961621280638	0	4.98397852094721	0	0.994268681237927	32.1399609049935	1.67829569790879	4.71564135980903	-0.254120842781557	23.5984638933738	1.839670781893	2.28781952356544	0	0.08	30	0	4	0	1	1	3	1	4	4	0	5	3	0	1	1	5	5.93292	121.942	4.75202673363819
CHEMBL3900050	Cc1ccc(CNC(=O)/C=C/c2cc(O)c3c(c2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@H](c2ccc(O)c(O)c2)O3)cc1	13.6467735012593	-0.885180482587625	13.6467735012593	0.142614143262142	0.146308885760569	564.638	532.382	564.226036744	214	0	0.243765352767188	-0.504259867570304	0.504259867570304	0.243765352767188	0.761904761904762	1.38095238095238	2	16.5043669671395	9.88626476423132	2.4208741860095	-2.19565060112438	2.51123356720908	-2.3106775975543	5.92098857775435	-0.123820136833415	1.3913408666506	1644.39013001764	29.8023896615753	23.2955537964882	23.2955537964882	20.1727441887934	13.5786198115388	13.5786198115388	10.4627945800869	10.4627945800869	7.21533219070463	7.21533219070463	4.85947340374492	4.85947340374492	-5.24	2712782375.75228	28.2945096743811	12.0986208824589	6.3866516480305	243.47568774934	30.6900223463348	12.0218724339097	22.9980473331356	11.814359458703	0	0	9.58907436814364	0	0	0	65.7242065995485	66.4427687468496	24.728984410356	0	29.6455195064658	17.8903795655369	0	10.6335772080127	0	38.9588596451161	0	123.882952438714	0	22.9980473331356	15.3704401618127	0	22.9980473331356	0	27.1339416432251	22.6785871799688	13.8474743993812	50.9660328757887	84.9387919968348	0	6.07602010683388	0	128.12	12.0218724339097	24.9086565526658	0	41.3571631977512	23.2351108810036	22.253805966788	24.2751213122187	18.2087542437571	62.3784109470741	10.6335772080127	4.73686295380005	6.08974279460241	0	26.138710542595	36.5972633403821	5.52716425650708	-2.23341762207713	23.02927036956	2.04715983952941	4.63743981223449	0	0.176470588235294	42	5	8	0	1	1	4	0	4	6	5	8	8	0	0	0	5	5.28354000000001	159.0738	4.92081875395238
CHEMBL3909101	Cc1ccc(CNC(=O)/C=C/c2ccc3c(c2)[C@H](C(=O)NCc2ccc(C)cc2)[C@@H](c2ccc(O)cc2)O3)cc1	13.5946783576463	-0.603050852957995	13.5946783576463	0.146029562198698	0.247720882069118	532.64	500.384	532.236207504	202	0	0.24376533483581	-0.507966606522556	0.507966606522556	0.24376533483581	0.8	1.4	2.025	16.4966416378551	9.88979201031241	2.40183284410396	-2.19328623626149	2.46519170361566	-2.31058557887958	5.91794609881676	-0.123808688674369	1.33498163607475	1524.22254673853	28.0619026855692	22.5558271438675	22.5558271438675	19.3513769837475	13.2980728827055	13.2980728827055	10.1450570603138	10.1450570603138	7.03152830521418	7.03152830521418	4.72310769665921	4.72310769665921	-4.84	1281645676.00903	26.7546469318404	11.9094774798906	6.40765629740877	233.887220244948	20.4769675566534	23.5208961004775	0	11.814359458703	0	0	9.58907436814364	0	0	0	77.8569407364717	66.4427687468496	24.728984410356	0	19.4324647167844	17.8903795655369	0	10.6335772080127	0	38.9588596451161	0	136.015686575637	0	11.4990236665678	15.3704401618127	0	11.4990236665678	0	16.9208868535437	22.6785871799688	13.8474743993812	50.9660328757887	97.0715261337581	0	6.07602010683388	0	87.66	12.0218724339097	14.6956017629844	0	17.5638712919869	18.8390246451091	33.380708950182	11.6394715985309	30.3414883806803	80.577512152459	10.6335772080127	4.73686295380005	6.26506686867649	0	26.0559557033154	15.7408489552864	6.69355158477693	-0.197217491328111	28.3695064009681	2.68138024220941	4.89090773609532	0	0.176470588235294	40	3	6	0	1	1	4	0	4	4	3	6	8	0	0	0	5	5.87234000000001	155.7442	5.60205999132796
CHEMBL4081079	Cc1ccc(COc2ccc3cc(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)c(=O)oc3c2)cc1	12.7712701295459	-0.742695749190643	12.7712701295459	0.099748577667846	0.180152311523836	533.584	506.368	533.195070964	200	0	0.348707346206409	-0.488772435257565	0.488772435257565	0.348707346206409	0.85	1.575	2.325	16.4779346115722	10.1060137864935	2.14596129628295	-2.09386228036835	2.21924832325624	-2.27429387860729	6.05329021269292	0.094599101786852	1.19982007186186	1742.25562252221	28.0619026855692	21.770409590916	21.770409590916	19.3513769837475	12.6482241325447	12.6482241325447	9.34241390115247	9.34241390115247	6.35635071004	6.35635071004	4.04745959826078	4.04745959826078	-5.37	1109222370.66016	26.2456183882495	11.5702540520204	6.18847113075352	229.951604259283	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	54.0943880393899	60.5152096623159	23.560799180536	11.3747725493671	18.743088258997	34.1583763641772	0	5.31678860400633	0	20.0753755701161	11.0504560811685	135.299254057021	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	0	11.814359458703	13.1516383704255	6.92373719969062	37.4063318266286	106.273561216511	0	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	18.0153876269611	40.263862194968	11.126902983394	11.6298185601586	66.7300377530777	31.1892054735371	10.6335772080127	14.8876813680156	11.2551782264527	0	37.8692430464795	6.10023192262132	9.75836838938186	-0.305115061589392	28.4254989027619	0	2.5632612405588	0	0.09375	40	4	8	0	0	0	4	1	5	6	3	8	8	0	0	0	5	5.44492	154.4148	4.77989191195995
CHEMBL3219872	Cc1ccc(COc2ccccc2/C=C/C(=O)/C=C/c2ccco2)cc1	11.9780246813459	-0.115983665070966	11.9780246813459	0.115983665070966	0.534096684142357	344.41	324.25	344.1412445	130	0	0.178294871180416	-0.488285962187138	0.488285962187138	0.178294871180416	0.961538461538462	1.73076923076923	2.5	16.4774910797418	10.1319812167462	2.01483809185271	-2.09054406518804	2.20733872650923	-1.96701350017181	6.03968820983011	-0.10984624259554	1.64137864322858	900.89069381084	18.1920236764956	14.5921056904225	14.5921056904225	12.7035099382067	8.41572970182234	8.41572970182234	5.89655494928728	5.89655494928728	3.81615945966297	3.81615945966297	2.37288820492804	2.37288820492804	-3.33	1284545.44005039	17.4916606756819	8.67444296036583	5.08188456136964	152.79037686166	9.1540138908534	18.1166412166713	5.78324494636494	0	0	0	4.79453718407182	0	0	0	48.0280209709283	54.990370324108	5.563451491697	6.26316299563906	13.9485510749252	17.9352851600327	0	0	0	13.5306191642035	0	101.529475787888	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	5.78324494636494	11.4014191485847	6.92373719969062	22.4506018939654	83.4960248309763	0	12.1520402136678	0	39.44	0	4.79453718407182	0	5.78324494636494	12.3671293833874	16.8764148166779	17.7154917053648	30.54793734623	24.2654682738464	31.1892054735371	9.1540138908534	11.0826634898325	0	11.9780246813459	0	3.18462915752904	1.27357233860744	19.4617179541594	7.97816715020027	2.54122522832552	0	0.086956521739131	26	0	3	0	0	0	2	1	3	3	0	3	7	0	0	0	3	5.46272	103.736	5.09691001300806
CHEMBL4280021	Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3cc(Cl)ccc32)cc1	12.6599916180634	-1.11685043114787	12.6599916180634	0.220268644494835	0.453640057693907	457.964	441.836	457.032161052	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.26666666666667	2	2.7	35.4956925122484	10.1384882163507	2.33424687603188	-2.10092991051046	2.32917993644796	-2.32783267995288	8.26385843233869	-0.13980479198788	1.77156549596474	1218.2096820974	21.4134846045141	15.8328277327546	18.2217498406285	14.3125708434873	9.00116420608248	10.6038735504833	6.83637626052621	8.94857763019435	4.6282539225868	6.24112928646996	3.16279584176733	4.55355803572887	-2.68	6514840.01647623	20.5870477092195	8.21549026282846	4.11593186471445	186.69531259725	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	65.4096180482138	30.6862898967724	17.6434098264878	15.9385379491226	14.6956017629844	68.8871389275991	0	14.450987899589	0	13.4684936056032	6.54475640591258	69.3436467882566	0	0	0	0	0	35.5806982826703	42.2992908032047	16.1338307740562	6.92373719969062	16.9513074813939	47.3697059931213	5.02263331374133	17.1094215420664	0	75.43	18.4212414232159	9.58907436814364	0	4.32053408555897	27.8136314491601	27.7419468895549	5.563451491697	18.2087542437571	41.82267218979	4.98397852094721	28.9253407281199	2.22034029352482	12.3904505214785	29.7672928262188	9.59434713842976	3.8475842267067	-0.9751457079788	13.6519075728255	1.65599726001512	2.12500364655741	0	0.142857142857143	30	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	4.33222	122.5388	4.57332611197863
CHEMBL4281527	Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3cc(F)ccc32)cc1	13.7375200082197	-1.14385660398738	13.7375200082197	0.181379755605946	0.479334540548171	441.509	425.381	441.061711592	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.26666666666667	2	2.7	32.1811992287893	10.1383075111297	2.33431844639554	-2.10081785459899	2.3271053747702	-2.32783268084005	8.26385605088714	-0.139804974946923	1.77156549596474	1218.2096820974	21.4134846045141	15.8328277327546	17.4658208946101	14.3125708434873	9.00116420608248	10.2259090774741	6.83637626052621	8.51214184972236	4.6282539225868	6.00603218368222	3.16279584176733	4.38721448068757	-3.04	6514840.01647623	20.2416376441397	8.00094426362382	3.98561147057789	180.557581773295	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	53.8086781579813	24.6199228283108	18.6871435812081	15.9385379491226	19.0860168106592	57.2861990373665	0	14.450987899589	0	13.4684936056032	6.54475640591258	70.1382343155611	0	0	0	4.39041504767482	0	23.9797583924378	42.2992908032047	16.1338307740562	12.7409580407365	16.9513074813939	47.3697059931213	0	17.1094215420664	0	75.43	24.2384622642618	13.9794894158185	0	9.22567059944902	17.8858616215288	33.3053983812518	12.1327341369232	12.1423871752955	35.7563051213284	4.98397852094721	17.3244008378874	15.8109467214976	6.17455991751734	29.4501844271393	9.00020832366133	3.35606964911258	-1.55928213042436	12.3708547607541	1.57663218065004	1.9864928167587	0	0.142857142857143	30	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	3.81792	117.4868	4.98970004336019
CHEMBL4289418	Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccc(Cl)cc32)cc1	12.6599916180634	-1.11685043114787	12.6599916180634	0.220268644494835	0.453640057693907	457.964	441.836	457.032161052	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.26666666666667	2	2.7	35.4956925124271	10.1384598887405	2.33426524050555	-2.10129606834789	2.32940368926324	-2.32783284949608	8.26385843399652	-0.139804791367557	1.7756626607914	1218.2096820974	21.4134846045141	15.8328277327546	18.2217498406285	14.3125708434873	9.00116420608248	10.6038735504833	6.83637626052621	8.94857763019435	4.6282539225868	6.24112928646996	3.15573476055662	4.54649695451816	-2.68	6555132.90647681	20.5870477092195	8.21549026282846	4.11593186471445	186.69531259725	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	65.4096180482138	30.6862898967724	17.6434098264878	15.9385379491226	14.6956017629844	68.8871389275991	0	14.450987899589	0	13.4684936056032	6.54475640591258	69.3436467882566	0	0	0	0	0	35.5806982826703	42.2992908032047	16.1338307740562	6.92373719969062	16.9513074813939	47.3697059931213	5.02263331374133	17.1094215420664	0	75.43	18.4212414232159	9.58907436814364	0	4.32053408555897	22.2969307315439	33.2586476071711	5.563451491697	12.1423871752955	47.8890392582516	4.98397852094721	28.9253407281199	2.20203782438901	12.4643869325902	29.7733730731324	9.61293067356813	3.83488805676847	-0.9751457079788	13.6016830200414	1.65599726001512	2.10762664525183	0	0.142857142857143	30	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	4.33222	122.5388	5.81815641205523
CHEMBL4289180	Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccc(F)cc32)cc1	13.91434993785	-1.14385660398738	13.91434993785	0.181379755605946	0.479334540548171	441.509	425.381	441.061711592	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.26666666666667	2	2.7	32.1811992287894	10.1382177312023	2.33434250902078	-2.10100174753877	2.32718286390668	-2.32783325171113	8.26385605125115	-0.139804971811048	1.7756626607914	1218.2096820974	21.4134846045141	15.8328277327546	17.4658208946101	14.3125708434873	9.00116420608248	10.2259090774741	6.83637626052621	8.51214184972236	4.6282539225868	6.00603218368222	3.15573476055662	4.38015339947687	-3.04	6555132.90647681	20.2416376441397	8.00094426362382	3.98561147057789	180.557581773295	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	53.8086781579813	30.6862898967724	12.6207765127465	15.9385379491226	19.0860168106592	57.2861990373665	0	14.450987899589	0	13.4684936056032	6.54475640591258	70.1382343155611	0	0	0	4.39041504767482	0	23.9797583924378	42.2992908032047	16.1338307740562	12.7409580407365	16.9513074813939	47.3697059931213	0	17.1094215420664	0	75.43	18.4212414232159	13.9794894158185	0	15.0428914404949	23.402562339145	27.7886976636356	12.1327341369232	12.1423871752955	35.7563051213284	4.98397852094721	17.3244008378874	15.9219433177946	6.17455991751734	29.5037955382504	9.00020832366133	3.31802297740339	-1.54069859528599	12.2768802079701	1.57663218065004	1.93532279870556	0	0.142857142857143	30	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	3.81792	117.4868	5.23507701535011
CHEMBL4293343	Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccccc32)cc1	12.6269875028371	-1.10262994344253	12.6269875028371	0.240597862601831	0.498449289582016	423.519	406.383	423.071133404	146	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.20689655172414	1.93103448275862	2.6551724137931	32.1811990597549	10.1385714202653	2.33393350610004	-2.10065353497846	2.32586268873813	-2.32783267330856	8.26385510009271	-0.139804758046554	1.74662742653915	1165.63297151454	20.543241116511	15.532213528935	17.1652066907905	13.9187239933699	8.9014983670549	10.1262432384465	6.69205431578589	8.36781990498205	4.57252528700015	5.95030354809557	3.13536427193586	4.3597829108561	-2.97	4656524.21471028	19.3509279388244	7.8059488121745	3.94224475838898	176.392046370369	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	65.9414122949045	24.6199228283108	12.6207765127465	15.9385379491226	14.6956017629844	57.2861990373665	0	14.450987899589	0	13.4684936056032	6.54475640591258	70.3873805429769	0	0	0	0	0	23.9797583924378	42.2992908032047	16.1338307740562	6.92373719969062	16.9513074813939	53.4360730615829	0	17.1094215420664	0	75.43	18.4212414232159	9.58907436814364	0	4.32053408555897	17.2742974178025	33.2586476071711	5.563451491697	6.07602010683388	35.7563051213284	29.2494467947936	17.3244008378874	2.28597815360712	6.27796261026978	29.7868785983244	9.00972782837314	4.08852982211658	-0.881387325897606	16.0433042728388	1.68982190098262	2.19918413938508	0	0.142857142857143	29	1	6	0	1	1	2	1	3	6	1	8	5	0	1	1	4	3.67882	117.5288	5.57839607313017
CHEMBL4284355	Cc1ccc(Cn2c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)nc3ccccc32)cc1	12.7744327031394	-0.964888823380054	12.7744327031394	0.066589746004151	0.462864045752503	437.546	418.394	437.086783468	152	0	0.304659985823805	-0.481181297133228	0.481181297133228	0.304659985823805	1.2	1.93333333333333	2.66666666666667	32.18119916849	10.1385547014294	2.32214255831252	-2.11820416032305	2.3286446336097	-2.29835703632966	8.26382075355534	-0.136919398084559	1.70016860941737	1182.06085068863	21.2503478976975	16.2393203101216	17.872313471977	14.4187239933699	9.4014983670549	10.6262432384465	7.00754723052745	8.68331281972361	4.82842667155221	6.20620493264763	3.26403010112066	4.54192348100238	-2.97	7675173.00276058	20.3087745055477	8.41198513195507	4.14784792079783	182.756988484765	9.67362704263206	10.1449385835589	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	65.9414122949045	24.6199228283108	19.165532918659	22.3593595720486	14.6956017629844	57.2861990373665	0	14.450987899589	0	19.8893152285292	6.54475640591258	70.3873805429769	0	0	0	0	0	23.9797583924378	42.2992908032047	16.1338307740562	6.92373719969062	23.3721291043199	53.4360730615829	0	17.1094215420664	0	75.43	5.96930528795185	9.58907436814364	0	18.8727577581901	21.5948315033615	16.5968529269295	22.2252461719386	6.07602010683388	31.1892054735371	28.8325679216378	22.3083793588346	2.44237347253716	6.46202534647537	30.1427902365624	8.90572989460692	4.14796856988395	-0.579979927595436	16.1485904573133	1.59713666155155	2.73336528866476	0	0.181818181818182	30	1	6	0	1	1	2	1	3	6	1	8	6	0	1	1	4	4.06892	122.1458	5.03105031901866
CHEMBL4293594	Cc1ccc(Cn2c(/C=C3\SC(=S)NC3=O)nc3ccccc32)cc1	11.9865708361704	-0.163016641714332	11.9865708361704	0.163016641714332	0.565144698995834	365.483	350.363	365.0656541	124	0	0.263179983225107	-0.319935994919267	0.319935994919267	0.263179983225107	1.2	1.96	2.68	32.181197468034	10.1386336734231	2.22947430874264	-2.07944984435383	2.27184383939685	-2.17324971135871	8.26450603438627	-0.114658411168114	1.80659789649097	1018.83017095745	17.3885405781318	13.5224312662847	15.1554244281401	12.097356788324	7.85677267196292	9.08151754335451	5.88269226488262	7.60155777287253	4.04759970564222	5.21027899578423	2.78484841459352	3.79841177437466	-2.44	817407.136026547	16.0514736200196	6.46016796696461	3.22680206998077	154.49643480274	9.88388825179769	10.1449385835589	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	65.9414122949045	24.6199228283108	12.6207765127465	15.9385379491226	4.79453718407182	51.3168937494147	0	14.8678667727449	0	13.4684936056032	0	70.3873805429769	0	0	5.31678860400633	0	0	23.9797583924378	19.778791983649	11.3392935899844	6.92373719969062	16.9513074813939	53.4360730615829	0	17.1094215420664	0	46.92	0	4.79453718407182	0	5.90717972935151	15.7704270053616	16.8578059332324	22.8887879327851	0	30.3414883806803	41.0730937253348	17.2018519639939	2.61093610901151	6.34060149915867	17.2603979966642	2.64640527166636	4.37029644192388	0.590802802730112	16.4353313992672	1.81298611111111	2.76557570180028	0	0.105263157894737	25	1	4	0	1	1	2	1	3	5	1	6	3	0	1	1	4	3.88182	106.3227	5.0096611452124
CHEMBL4159399	Cc1ccc(Cn2c3ccccc3c3cc(/C=C/C(=O)c4ccc(Cl)cc4)ccc32)cc1	12.5024976864607	-0.038367729552794	12.5024976864607	0.038367729552794	0.204556999288682	435.954	413.778	435.138992004	156	0	0.185351912138093	-0.335968178337903	0.335968178337903	0.185351912138093	0.84375	1.5625	2.34375	35.4956919431045	10.0685747694972	2.10969696738323	-2.08183618584885	2.3059693835161	-1.98837154803234	6.3028532167298	0.104293730057939	1.52197066195607	1457.65693916438	22.0787750224437	17.7554877163832	18.5114166624017	15.5805200359184	10.6289032873636	11.0068677603729	8.06995624053441	8.5063920210064	5.81361039480353	6.06558671014301	4.10366026238403	4.22964842005377	-3.62	31969636.7401959	20.2920344000235	8.48775653086218	3.97528430679069	191.927948369429	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	71.7713480364563	66.5912297691498	38.936691075513	0	4.79453718407182	45.2660548075935	0	4.56709964779136	0	13.4684936056032	0	124.347965414287	0	0	0	0	0	11.6009398902325	10.3503445941563	6.54475640591258	6.92373719969062	27.0483431508598	97.0715261337581	5.02263331374133	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	10.5860848054383	12.1082078976096	32.9327528475561	30.3414883806803	6.07602010683388	78.2208746005597	11.6009398902325	2.36278856807169	5.92109335339152	12.5024976864607	3.02842741012041	6.56038366125944	-0.038367729552794	30.5204655851773	3.49837113381982	2.92211810902975	0	0.068965517241379	32	0	2	0	0	0	4	1	5	2	0	3	5	0	0	0	5	7.70072000000001	134.5415	5.32975414692588
CHEMBL2334501	Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1	12.1804611841337	-0.475926917060004	12.1804611841337	0.258414610395284	0.662260988131685	447.63	418.398	447.176267168	162	0	0.409903716915321	-0.44368727995467	0.44368727995467	0.409903716915321	1.13333333333333	1.76666666666667	2.4	32.1811269241161	10.1469043560029	2.26324978391996	-2.36037778340068	2.18120430737696	-2.50369032211607	8.21915598530747	0.018944221077532	1.42400405827244	868.267037070285	21.7254038713152	17.9984531724227	19.6314463342781	14.1924918027145	10.036603094663	11.4304499447804	8.4020786754366	10.011243982963	4.58436149709568	6.14136692109226	2.98753768950573	4.11566591178227	-2.13	4738978.64676908	22.5528720684399	9.78483613154138	6.69982287355373	187.298873608027	14.536682415501	9.92158489654266	0	0	0	6.09324007093842	0	9.47634011921701	0	5.09868180830104	59.0220632536361	33.2584002904595	38.1287228020102	12.238684400761	9.53140013787187	34.3935325489352	0	24.793689300802	0	45.5936096224055	26.1790256236503	47.283142823702	0	0	0	4.79453718407182	0	23.9797583924378	66.9875398919334	17.0344729664594	6.92373719969062	37.5920425773143	30.4623118454595	0	0	0	63.49	5.60105081098369	4.79453718407182	0	6.09324007093842	38.4766356363097	10.0144620804074	11.126902983394	16.6617946802416	31.6498581058301	46.4011821083435	16.9547363968467	8.11805018106189	7.17234464394745	16.0587219481246	8.48210798259042	2.87111413665293	0.679574651422144	8.41965742029651	1.70975319161992	11.0720091776175	0	0.523809523809524	30	0	7	0	1	1	1	1	2	7	0	9	4	0	1	1	3	3.70562	123.576	4.76321090059071
CHEMBL2334190	Cc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1	5.50315804794899	0.750186028497717	5.50315804794899	0.750186028497717	0.854476248870895	347.513	326.345	347.123837672	122	0	0.136341900208961	-0.354965057219059	0.354965057219059	0.136341900208961	1.26086956521739	2	2.73913043478261	32.1811260985188	10.1469043742394	2.13563216722526	-2.28484617466996	2.15540402568341	-2.44488692633808	8.21914706949226	0.367552628496035	1.50388806977457	646.745135767421	16.070703332936	13.234742995995	14.8677361578504	11.2035099382067	7.77527511037014	9.16912196048749	5.68468848868968	7.29385379621608	3.76999180095163	5.32699722494821	2.43686819539981	3.56499641767636	-1.44	284640.248158136	16.4189131243136	7.89744885714699	4.76326785007145	145.989124219898	10.2166983348568	4.32053408555897	0	0	0	0	0	4.68180293514519	0	5.09868180830104	59.0220632536361	12.4871886913876	38.1287228020102	12.238684400761	0	28.3002924779968	0	25.2105681739579	0	19.22134721235	26.1790256236503	47.283142823702	0	0	5.31678860400633	0	0	23.9797583924378	50.3933392791608	12.2976100126594	6.92373719969062	16.8208309782425	30.4623118454595	0	0	0	45.98	0	0	0	0	0	48.4910977167171	11.126902983394	11.7618849493911	10.8786465067583	51.7179707123498	12.2178734430467	2.84130390736542	7.17456214205781	2.25716771122029	11.7965303919421	3.47360294763527	0.774464023263626	8.49978323756879	2.00717230410683	6.84208000150656	0	0.4375	23	1	5	0	1	1	1	1	2	6	1	7	4	0	1	1	3	2.05812	98.6387	4.70421305974839
CHEMBL4171278	Cc1ccc(Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1	4.85154044689318	0.612609966826237	4.85154044689318	0.612609966826237	0.307353460669707	450.571	428.395	450.162665704	162	0	0.209563452414829	-0.247826929132486	0.247826929132486	0.209563452414829	0.727272727272727	1.39393939393939	2.09090909090909	32.1665554169677	10.0489490678235	2.13988179891657	-2.08707827796989	2.29761280427444	-1.99836359565305	7.97909706279692	0.649094147268407	1.3401054021793	1334.61274002304	22.4596083899972	18.1659974636811	18.9824940446088	16.2423160784669	10.6737762502138	11.6593748098673	7.70537479803339	8.64787343889313	5.16217101027668	6.0334103298718	3.46098098805168	4.12463078618401	-3.84	70498400.773042	21.0292496518688	9.74901147091422	5.15196823051696	196.300448829864	0	11.3878559896969	0	5.15643648182071	0	0	0	9.66578145609239	0	15.2960454249031	107.467860495206	12.4871886913876	23.0766001617539	12.238684400761	0	11.7618849493911	0	30.1752119766504	0	24.3777836941707	0	107.946813508318	0	22.5147589730909	0	0	0	11.7618849493911	30.1752119766504	12.2976100126594	6.92373719969062	16.8208309782425	96.2824190118964	0	22.5147589730909	0	69.38	0	0	0	0	17.4540464944801	28.2086869679394	22.8887879327851	0	71.5423171913744	51.698635994095	4.98397852094721	1.8547289409591	1.50728039061508	4.85154044689318	18.0985307532511	6.91959033510278	0.619534884941631	28.5676848778654	1.96897917191568	2.77879686512271	0	0.115384615384615	33	0	6	0	0	0	3	2	5	7	0	7	7	0	0	0	5	5.44612000000001	130.563	4.64531544604527
CHEMBL1086739	Cc1ccc(F)c(C(=O)c2ccc3nc(NC(=O)C(F)(F)F)cn3c2)c1	13.8848887339345	-5.04204009444668	13.8848887339345	0.11568243700143	0.570693735055971	365.286	354.198	365.078739472	134	0	0.471079405166286	-0.30411848563864	0.471079405166286	0.30411848563864	1.11538461538462	1.84615384615385	2.53846153846154	19.4133871788502	10.0228117739143	2.38616580148825	-2.04571176381803	2.19830983722848	-2.29527437742697	6.08833373261264	-0.166945808253172	1.93094381698822	1024.51016136371	19.0601134533856	13.2642335482919	13.2642335482919	12.1468856111807	7.32746315265175	7.32746315265175	5.5736947735133	5.5736947735133	3.5787888865201	3.5787888865201	2.34217191025521	2.34217191025521	-3.23	604800.498705125	17.5884624341275	6.24798272505013	3.4130631509293	143.821122154707	9.71748321026812	11.4643980618136	11.6011077242	0	0	12.083478246795	9.58907436814364	9.37439356862203	13.1712451430245	0	11.6298185601586	31.1892054735371	11.7602950633101	11.7602950633101	27.1507345588429	23.1554646743192	0	9.384673127209	0	13.1000357171341	5.31678860400633	65.2330978016711	0	0	5.31678860400633	23.3795229685343	0	0	27.2513963203689	4.79453718407182	12.7409580407365	21.4848916591628	42.7255224855342	0	5.64717722076773	0	63.47	23.6839440342058	27.1507345588429	0	22.5919429819967	5.563451491697	6.19684357161308	40.9293735201829	12.240525803697	0	4.98397852094721	0	52.0304364855995	0	27.2627416447597	1.62744976347339	0.918988678856157	-3.73163642714508	6.87560007192904	-2.61343040056913	1.71318351642972	0	0.117647058823529	26	1	5	0	0	0	1	2	3	4	1	9	3	0	0	0	3	3.51362	84.4462	4.1605219526258
CHEMBL1770290	Cc1ccc(N2C(=S)SCC23COC(=O)C3)cc1	11.4404756130847	-0.269750566893424	11.4404756130847	0.127396594440245	0.581945901765929	279.386	266.282	279.038770656	94	0	0.307942360869437	-0.463038720174104	0.463038720174104	0.307942360869437	1.38888888888889	2.11111111111111	2.72222222222222	32.1811414878727	9.98057600059212	2.50882130234059	-2.32418273827441	2.42085470910928	-2.47756089328105	8.23416023580002	-0.137459315161647	1.99402333147403	510.227458617121	12.7507123766271	10.0109281776736	11.643921339529	8.60579081385722	5.8002480107863	7.19409486090366	4.78734395616981	6.39650926369621	3.38862883925419	5.03596647922376	2.41379944902743	4.02443644052355	-1.07	20082.4973925973	11.9891193009863	4.24266287661231	1.81703553281855	115.491126885539	9.63677268465053	16.4663413024552	0	0	0	5.96930528795185	4.79453718407182	0	0	0	41.675944021058	19.0564713366138	11.4402398814304	6.42082162292601	9.53140013787187	39.9569840406322	0	0	0	18.883484075	17.2596453021102	29.8289197655434	0	0	4.89990973085048	5.68738627468356	0	23.9797583924378	28.1885001971539	9.53140013787187	6.92373719969062	11.984273114623	24.2654682738464	0	0	0	29.54	0	4.79453718407182	0	11.5082305403352	13.0277035874389	15.7607739669893	5.563451491697	11.7618849493911	0	36.0891152043875	16.9547363968467	5.99153982426304	7.05298445767196	13.5350589464181	0	1.99248711367263	0.697454359830352	8.23079931972789	0.424619472789116	2.49172317229361	0	0.384615384615385	18	0	3	0	2	2	1	0	1	4	0	5	1	0	2	2	3	2.51882	77.021	4.00841954282566
CHEMBL1796384	Cc1ccc(NC(=O)/C=C/c2ccccc2)c(C(N)=O)c1	11.8954922524565	-0.568482439144416	11.8954922524565	0.302278806584362	0.845161756235376	280.327	264.199	280.121177752	106	0	0.250320061014323	-0.365532093024748	0.365532093024748	0.250320061014323	1.0952380952381	1.80952380952381	2.47619047619048	16.1507281304808	10.0906218657857	2.09311401978531	-2.07689018762156	2.16623392120138	-2.16665102058072	6.06855222122672	-0.111395041216194	2.13184290476856	691.191225432983	15.2422762081898	11.6673495420136	11.6673495420136	10.0585506480638	6.50632450181718	6.50632450181718	4.64655658175521	4.64655658175521	2.92512903163714	2.92512903163714	1.88141118482874	1.88141118482874	-2.88	53677.1826222328	14.5274683566464	6.52059895546295	4.04136583818505	122.836401946068	11.0504560811685	0	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	41.9616539024667	30.6959429351447	6.07602010683388	11.2508377663806	9.58907436814364	23.5777658402205	0	0	5.73366747716219	6.92373719969062	5.31678860400633	71.2973111296178	0	0	11.0504560811685	5.68738627468356	0	0	11.814359458703	4.79453718407182	6.92373719969062	21.4848916591628	54.6069566545268	0	6.07602010683388	0	72.19	5.90717972935151	9.58907436814364	0	5.90717972935151	11.2508377663806	11.126902983394	6.07602010683388	18.2087542437571	43.3219396104603	5.31678860400633	5.73366747716219	0	0	23.2832203923555	2.66275770030234	7.85815095355049	-0.883106399839805	14.6059865184085	3.11847978080121	1.85451105442177	0	0.058823529411765	21	3	4	0	0	0	2	0	2	2	2	4	4	0	0	0	2	2.74582	83.8026	5.40120949323689
CHEMBL2046883	Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1	12.28591961106	-0.373598703936486	12.28591961106	0.373598703936486	0.17829993726733	537.671000000001	510.455000000001	537.161679724	192	0	0.325027356018154	-0.493467392779485	0.493467392779485	0.325027356018154	1.10810810810811	1.94594594594595	2.78378378378378	32.1946421473967	10.2078719699	2.13439933514405	-2.25860311721086	2.34677298442352	-2.36783319773883	8.00778278111447	0.035769993475808	1.15513201676056	1343.88525105464	25.4511722215599	20.3458590516419	21.9788522134974	18.1193261761786	11.9596796204793	13.5926727823347	8.43413898447074	10.6475989754053	5.68287122767268	7.59114391628834	3.76681052016476	5.50897955619303	-3.32	397906778.036078	25.3346197501814	12.2802549626662	7.13060649129652	222.364593323845	14.7905145116064	17.1027918867177	4.33965568067355	5.13155847983933	0	6.03111451233807	10.2166983348568	14.7624942259662	0	10.1973636166021	29.0329715065549	49.3719120458542	36.7742467753477	25.337346611155	14.2682630916719	50.8516550262679	0	25.065230389347	0	22.7101744819594	50.0884923192891	54.3553410456928	0	5.74951183328391	15.3704401618127	15.6134819385947	5.74951183328391	23.0986708273258	70.5512600129615	4.73686295380005	6.92373719969062	11.984273114623	58.1575052133386	0	10.9029249320811	0	114.39	0	4.79453718407182	0	6.03111451233807	21.7654823997094	66.5107030054208	29.4259909020904	0	49.3883066789219	35.6988075973596	9.4737259076001	12.0115408363568	2.65716641952578	23.5214240202642	15.8338953629855	2.62116810853484	0.783442659652823	13.0139703553816	2.48756077033033	7.23649813363481	0	0.32	37	2	10	0	1	1	2	2	4	10	2	12	9	0	1	1	5	4.68602	144.7614	4.80354745829661
CHEMBL4061869	Cc1ccc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1	13.278357482156	-0.009000015135095	13.278357482156	0.009000015135095	0.656501419591043	409.57	374.29	409.26169398	162	0	0.305598411702021	-0.46176924312101	0.46176924312101	0.305598411702021	0.966666666666667	1.7	2.46666666666667	16.5458955826414	9.47381429750845	2.61527357837307	-2.58948302447505	2.65601853994006	-2.56412303911652	5.92942929573816	-0.191616474590843	1.34207345263139	848.339610904714	21.0956473593183	18.5777515435906	18.5777515435906	14.3093341936288	11.8813858648771	11.8813858648771	10.9682172337892	10.9682172337892	9.55899677400267	9.55899677400267	7.8470939078693	7.8470939078693	-1.84	8242630.12551637	20.084457315413	7.10140322928695	3.01106111861697	179.693372406515	10.0536515578064	6.1039663877483	0	5.90717972935151	0	5.96930528795185	9.58907436814364	0	0	0	31.5436600280015	87.1709313049769	23.4411044131677	0	14.3259373219437	17.5638712919869	0	0	34.5016051234391	78.2417509702283	5.31678860400633	29.8289197655434	0	0	5.31678860400633	5.68738627468356	0	0	17.9804514050517	14.3259373219437	41.4253423231298	70.7774988744863	24.2654682738464	0	0	0	55.4	0	9.58907436814364	0	34.7283383900066	24.1745397614102	50.6331376351656	5.563451491697	0	12.1327341369232	38.2207343400014	4.73686295380005	5.80979647096787	0	25.1520919793087	3.2025392815975	2.32436774120887	2.1937740490743	8.11408320849415	8.21241764056768	6.82426296211423	0	0.692307692307692	30	1	4	3	1	4	1	0	1	3	1	4	2	3	1	4	5	5.49792000000001	116.7987	3.9444687749491
CHEMBL4459418	Cc1ccc(NC(=O)c2ccc3c(c2)c(CN(C)CCc2ccc(-c4ccccc4)cc2)cn3C)cc1	12.9285458043348	-0.089944150062901	12.9285458043348	0.089944150062901	0.253886311004307	487.647	454.383	487.262362676	186	0	0.255182309559253	-0.350212491867276	0.350212491867276	0.255182309559253	0.864864864864865	1.56756756756757	2.2972972972973	16.1491640752261	10.0268207468779	2.13193219105818	-2.16323805110356	2.24485669243913	-2.20251187483569	6.06185369753545	0.102218405005534	1.24675397214448	1499.81905034665	25.777445635193	21.7389504012471	21.7389504012471	17.9575301336302	12.7500463558714	12.7500463558714	9.86805262100483	9.86805262100483	6.92712340522795	6.92712340522795	4.76531771553091	4.76531771553091	-4.15	332162615.380167	24.5402658288672	10.8524998903557	5.81654760251669	218.729294931665	14.7837979826482	0	0	0	5.90717972935151	0	4.79453718407182	0	0	0	72.2934892447747	72.9778721143898	48.487791064577	0	4.79453718407182	22.4974909361161	0	9.46700937864183	7.04767198267719	19.8893152285292	18.9092169925961	125.512522633787	0	11.126902983394	5.31678860400633	5.68738627468356	0	0	28.9666174965831	20.0132500115158	6.92373719969062	27.0483431508598	103.258716666999	0	22.029827915475	0	37.27	0	4.79453718407182	0	5.90717972935151	5.563451491697	36.1006456415158	27.817257458485	0	55.4546737473835	83.6069220673085	0	2.14133919591712	0	15.2747039728491	4.13705518813501	8.82342301780502	-0.089944150062901	33.1840937853294	3.16470203834191	3.8117569139596	4.21953670439247	0.181818181818182	37	1	4	0	0	0	4	1	5	3	1	4	8	0	0	0	5	7.08052000000001	153.9672	4.29843201494407
CHEMBL3735054	Cc1ccc(NC(=S)N/N=C/c2cccs2)cc1	5.13111063869992	0.478388133030991	5.13111063869992	0.478388133030991	0.512041619554876	275.402	262.298	275.055089416	92	0	0.190947957536169	-0.33133711531594	0.33133711531594	0.190947957536169	1.27777777777778	2.05555555555556	2.72222222222222	32.1335037355434	10.2085166878764	1.94885393426396	-2.06156286330715	2.07873307018979	-2.23230533997675	7.80077091398209	1.051481220762	1.83528497067048	529.873816729392	12.7946824509971	9.88251232994469	11.5155054918001	8.73718344301788	5.44114037925873	6.72904148097749	3.70557141478296	5.09309201340928	2.21050340425873	3.21072771934667	1.31518187758668	2.07070484585944	-1.72	18626.7084438071	12.7295670438957	6.27696050591622	3.94067136676815	115.547650059678	5.31678860400633	0	5.11243688472476	0	0	0	5.42579139711039	0	5.10140752573972	11.3367858779347	23.7625526970818	42.7207746185881	10.5645334683849	6.21460057953532	0	40.5690830599251	0	5.42579139711039	5.10140752573972	6.92373719969062	5.31678860400633	52.2188638666339	0	0	10.7425800011167	5.68738627468356	0	23.5546593209814	11.3270374642601	0	6.92373719969062	10.4405986853983	46.8796727069753	0	0	0	36.42	0	0	0	0	5.11243688472476	10.5645334683849	5.563451491697	17.5513864574701	48.7020023809262	15.8439875268564	12.2178734430467	0	6.75828991466753	1.08392213379587	9.60096510980936	4.94673354082986	0	11.9856256374731	1.74383744855967	2.04729288153125	0	0.076923076923077	18	2	3	0	0	0	1	1	2	3	2	5	3	0	0	0	2	3.37702	82.4484	4.52724355068279
CHEMBL3398535	Cc1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1C	10.5820100366923	-0.435088805711551	10.5820100366923	0.049617523062689	0.508949058244816	301.371	286.251	301.08849772	108	0	0.269075456590125	-0.332480607904959	0.332480607904959	0.269075456590125	1	1.57142857142857	2.14285714285714	32.0920468322499	10.1072287541961	2.04861846116045	-2.11324977025216	2.16930277201174	-2.18606280036652	7.80389040786699	-0.384428502021991	2.00521104357949	683.818127349284	15.4054129150063	11.7134103512189	12.5299069321467	9.95239749818115	6.35228039141053	6.76052868187439	4.68214606033561	5.09039435079948	3.10076907656964	3.30489322180157	1.7790955397197	2.01479780011521	-2.47	46243.2703391052	14.9291391137717	6.31997267320833	3.9953672095724	127.694804005672	10.6335772080127	0	5.11243688472476	0	5.68738627468356	0	10.1143182687656	0	0	0	6.06636706846161	61.4577190996684	23.5075066862903	4.92331104881767	4.92331104881767	34.3924691518221	0	0	0	13.8474743993812	10.6335772080127	63.7057907313908	0	0	10.6335772080127	17.0621588240507	0	12.2178734430467	10.0357479335424	0	23.9617926681468	11.126902983394	42.4645694792313	0	0	0	67.2	4.92331104881767	10.1143182687656	0	5.68738627468356	10.7998231594083	5.68738627468356	23.2596371203172	12.1327341369232	32.0465756047661	10.6335772080127	12.2178734430467	0	5.2224621021248	10.1469212309807	17.0897589973877	4.04255979188679	0	12.0817547095361	0	4.08320983475055	0	0.133333333333333	21	2	5	0	0	0	2	0	2	3	2	6	3	0	0	0	2	4.02054	88.8558	4.57235162881307
CHEMBL1770277	Cc1ccc(NC(=S)SCC2=CCOC2=O)cc1	11.2150830558731	-0.235522310648573	11.2150830558731	0.235522310648573	0.680085537979675	279.386	266.282	279.038770656	94	0	0.334486680950573	-0.458055989549618	0.458055989549618	0.334486680950573	1.44444444444444	2.16666666666667	2.77777777777778	32.1811245665541	10.2097852578776	2.16379978908928	-2.06983110611156	2.17326607361275	-2.07856950513583	8.23027158866159	-0.13532663460553	1.81824630150704	494.217637539201	12.9578191578136	9.93395807017668	11.5669512320321	8.64786704554084	5.51569087081522	6.90953772093257	3.89498228253176	5.54724750885192	2.4630810882409	3.73828912282275	1.44595671153785	2.45290317700384	-1.33	15947.0209850257	13.1099336512411	6.01911593343839	3.58054243119611	115.597383520289	10.0536515578064	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	41.675944021058	25.1324914434477	17.0133444114996	0	9.53140013787187	39.9569840406322	0	0	0	6.92373719969062	17.676524175266	41.4780444024466	0	0	5.31678860400633	5.68738627468356	0	23.9797583924378	22.6495749447705	9.53140013787187	6.92373719969062	5.563451491697	35.9145929107496	0	0	0	38.33	0	4.79453718407182	0	5.96930528795185	22.2533741868879	5.68738627468356	17.3253364410881	6.07602010683388	31.1892054735371	5.31678860400633	16.9547363968467	5.47293661530269	6.64233961640212	11.2150830558731	3.12297808012094	2.85380763221266	0.316588816209578	7.99557739145041	1.79546012849584	2.418561997266	0	0.230769230769231	18	1	3	0	1	1	1	0	1	4	1	5	3	0	0	0	2	2.90822	78.8997	4.02923484021923
CHEMBL514419	Cc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1	4.69966763248509	0.61849537037037	4.69966763248509	0.61849537037037	0.320769195855886	366.428	348.284	366.159294576	136	0	0.168440127406136	-0.336466604344157	0.336466604344157	0.168440127406136	0.75	1.28571428571429	1.82142857142857	15.2999651738397	10.2120527993808	2.16291774774115	-2.0379605533937	2.17078378036896	-2.10300179884615	6.10594569558864	1.18905328579372	1.61717629276409	1151.63651965532	18.9240744840645	15.2698440167754	15.2698440167754	13.7591528308725	9.06770852992504	9.06770852992504	6.64335750940208	6.64335750940208	4.57572947262801	4.57572947262801	3.09650328168073	3.09650328168073	-3.93	6197155.74173577	16.2587238238061	6.66197279920633	3.00826201036425	160.911742317513	9.96795704189442	0	17.3604939987706	0	0	0	5.42579139711039	9.96795704189442	5.10140752573972	0	41.9616539024667	43.3219396104603	0	27.7541891451486	0	33.4658741479193	0	19.9359140837888	5.10140752573972	6.92373719969062	5.42579139711039	90.0086653092362	0	0	5.42579139711039	5.68738627468356	0	0	25.6475990865595	0	6.92373719969062	17.2122604876969	77.8978123472791	0	22.066802870465	0	81.75	0	0	0	0	17.3604939987706	27.7541891451486	5.563451491697	0	72.7964048215393	27.4188931644351	9.96795704189442	0	0	16.0833033089779	4.63380007558579	9.52299843804984	1.30531074158058	23.8977597515386	0	2.05682768426726	0	0.045454545454546	28	3	6	0	0	0	3	2	5	4	3	6	4	0	0	0	5	4.61212	112.6281	3.60205999132796
CHEMBL3289352	Cc1ccc(Nc2cc(C)nc(SCc3nc4ccccc4[nH]3)n2)cc1	4.61935641849332	0.696532766075515	4.61935641849332	0.696532766075515	0.386449671061621	361.474	342.322	361.136116608	130	0	0.189675065856963	-0.341264543561189	0.341264543561189	0.189675065856963	0.961538461538462	1.76923076923077	2.57692307692308	32.1665549540699	10.2034405642764	2.07008411595749	-2.08122598572111	2.22978543408684	-1.98484401795711	7.97908577933268	0.934683769523477	1.48946754481242	1006.70246336991	17.9325106525018	14.6531482808569	15.4696448617846	12.6529996809898	8.41406120034506	9.39965975999855	6.15748731201495	7.09998595287469	3.93407829553889	4.7926259505895	2.66158261548762	3.435558412121	-2.86	1378314.40972556	16.5999745119125	7.17304877062123	3.85873326530403	155.863158979377	10.3007671249535	11.642267275835	5.15643648182071	0	0	0	0	14.9519355628416	0	0	41.5908047149345	38.1129426732277	17.4476813379936	16.7862550419793	0	34.3005354371422	0	19.9359140837888	0	24.7567644879487	5.31678860400633	71.6790876006999	0	0	5.31678860400633	11.5052490525186	0	11.7618849493911	19.9359140837888	5.75285360674679	13.8474743993812	17.0817839845454	59.7537400979752	0	11.0334014352325	0	66.49	0	0	0	0	5.75285360674679	39.2134194624202	5.563451491697	11.7618849493911	49.3883066789219	44.309174024409	0	0	1.57412346728815	17.0861858986719	4.08031989763817	5.21307771333204	2.42135587433116	18.237363926274	0	4.05423988913128	0	0.15	26	2	5	0	0	0	2	2	4	5	2	6	5	0	0	0	4	5.00564	106.8854	4.25196710586986
CHEMBL448731	Cc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1	12.1914118795666	-0.053191609977324	12.1914118795666	0.053191609977324	0.564703608040516	268.276	256.18	268.096025624	100	0	0.465312715190211	-0.739353812348519	0.739353812348519	0.465312715190211	0.95	1.6	2.3	16.502496978364	10.2071230076928	2.19258768508093	-2.0920258822539	2.13018087629888	-2.43202442126371	5.67390506172734	-0.671578381027679	2.0759288585255	771.975956577022	14.1125196961929	10.7769395209446	10.7769395209446	9.64786704554084	6.10829303690557	6.10829303690557	4.4706608721398	4.4706608721398	2.99223871710212	2.99223871710212	1.93403075383778	1.93403075383778	-2.89	47133.5379591984	12.1596119713433	4.65481878061754	2.07128850175516	114.628851143084	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	29.8289197655434	25.1228384050754	10.9114779977217	5.68738627468356	9.57551857116628	22.6691269909026	0	5.09868180830104	0	6.92373719969062	5.31678860400633	64.5088940889445	0	0	14.8923071751726	11.6357255556701	0	0	5.09868180830104	0	17.3382432492452	5.563451491697	48.5309365476929	0	11.0334014352325	0	78.8	0	10.4145060495546	0	16.981740716219	15.2629048458498	5.563451491697	0	24.2654682738464	31.1892054735371	10.4154704123074	0	0.614673091458806	0	0.444699074074074	30.5707659884942	2.3082948767202	-0.053191609977324	13.9784162490881	0	1.96967566347527	0	0.071428571428572	20	1	6	0	0	0	2	1	3	4	1	6	2	0	0	0	3	1.55362	74.1247	4.98716277529483
CHEMBL4288735	Cc1ccc(Nc2nc(-c3ccccc3)nc(N3CCNCC3)n2)cc1	4.71899019484337	0.565961829176115	4.71899019484337	0.565961829176115	0.757014690622401	346.438	324.262	346.190594704	132	0	0.232087872128004	-0.338115430494072	0.338115430494072	0.232087872128004	0.884615384615385	1.61538461538462	2.34615384615385	15.3183917304407	10.1900079913031	2.16403680763422	-2.27297503542972	2.21688533959918	-2.43962719730468	5.61007340908815	0.579259178731986	1.70301107531292	857.229700757246	17.7693739456852	14.8134339294527	14.8134339294527	12.7759895832781	8.88686070503895	8.88686070503895	6.37672275896058	6.37672275896058	4.36314003272928	4.36314003272928	2.9092293430095	2.9092293430095	-2.99	1484940.58488794	16.4769187212619	7.49248538755589	3.80662177268968	152.882972930338	15.5334869388631	0	5.82440449799993	11.896678561973	0	0	0	0	14.9519355628416	0	48.0280209709283	19.0564713366138	37.4298633900309	0	0	17.5840648366566	0	20.268724166848	0	6.92373719969062	36.3957239585071	60.1607551078515	0	11.3878559896969	15.5334869388631	17.5840648366566	0	0	41.1309611864919	0	6.92373719969062	5.563451491697	54.5973036161545	0	11.3878559896969	0	65.97	0	0	0	0	11.7727437789864	43.3782026710174	5.563451491697	0	42.4645694792313	44.5579153173714	4.98397852094721	0	0	16.2240240247334	6.67828498456097	3.16943530356995	1.96754430167129	18.2312415432324	0	5.72946984223201	0	0.25	26	2	6	0	1	1	2	1	3	6	2	6	4	0	1	1	4	3.00022	104.8074	5.65169513695184
CHEMBL4562141	Cc1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1	12.7320041054799	-4.32968367991203	12.7320041054799	0.472667733951554	0.27611892537156	425.479	407.335	425.117353236	152	0	0.415909844904249	-0.339580555954956	0.415909844904249	0.339580555954956	0.866666666666667	1.56666666666667	2.26666666666667	32.1665552170104	10.1422074006913	2.29406529809997	-2.11176709021797	2.31049671273718	-2.03894605582454	7.97926015684538	-0.137136420112755	1.57268735951766	1157.1422684962	21.1396174336883	16.0718789119535	16.8883754928812	14.3811612988006	9.27781125021524	10.2634098098687	6.84631987224945	7.78881851310919	4.54621607472995	5.4646600509429	2.92657428114257	3.73352519433204	-3.06	6377187.525992	20.2224580356438	8.35685303893318	4.73551733903313	175.930956786195	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	53.7235388518578	48.8853911021573	16.8264640958951	11.0801522093133	13.1712451430245	34.1700589339908	0	9.96795704189442	0	24.0093258057016	5.31678860400633	89.4867592966303	0	0	5.31678860400633	24.676494195543	0	11.7618849493911	9.96795704189442	11.9291521241903	6.92373719969062	16.690354475091	77.9528413033601	0	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	16.7271528664025	34.2864968353848	29.4580705780113	0	55.4546737473835	15.2847456459007	0	38.1960123164397	1.38541338603343	9.24657601620895	4.80583094362248	3.01541380616047	1.16653107359411	20.9029373748014	-4.32968367991203	2.02763542971814	0	0.130434782608696	30	1	3	0	0	0	3	1	4	4	1	7	5	0	0	0	4	6.99292	115.0047	4.67530608613822
CHEMBL3330389	Cc1ccc(O)c(C(=O)c2cccnc2)c1	12.0193518518519	-0.213611111111111	12.0193518518519	0.000506424792139	0.778711925479386	213.236	202.148	213.078978592	80	0	0.197799595564642	-0.507184528902059	0.507184528902059	0.197799595564642	1.3125	2.125	2.8125	16.2563536067787	10.019743920253	2.12745613715181	-2.03989576145191	2.20710590754886	-2.01846883044529	6.1005017336967	0.103117323969451	2.45607961451141	520.710732751206	11.5436055954405	8.84412736579116	8.84412736579116	7.68154055035206	4.92617953004511	4.92617953004511	3.59142792689133	3.59142792689133	2.32040700394822	2.32040700394822	1.4843269536522	1.4843269536522	-2.16	5299.25403456838	10.3609203652981	4.14450816199469	1.93128000337597	93.3937853875405	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	11.6298185601586	31.1892054735371	17.9571386349231	5.563451491697	9.90106457891253	5.78324494636494	0	4.98397852094721	0	6.92373719969062	0	59.4158769606252	0	5.74951183328391	0	0	5.74951183328391	0	15.8737508621528	0	6.92373719969062	21.4848916591628	42.7255224855342	0	0	0	50.19	0	9.90106457891253	0	11.5327567796488	11.126902983394	5.563451491697	12.2632106400747	30.4623118454595	6.92373719969062	4.98397852094721	0	0	0	15.9002371504157	9.62544973544974	1.72355583900227	-0.21411753590325	8.32950727513228	3.09423327664399	1.87446759259259	0	0.076923076923077	16	1	3	0	0	0	1	1	2	3	1	3	2	0	0	0	2	2.32662	60.5133	5
CHEMBL566612	Cc1ccc(OCCCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1	11.6571823574739	-0.518846400375304	11.6571823574739	0.413852211544016	0.141073198172481	501.652	470.404	501.208612852	186	0	0.274133686147368	-0.493600266757939	0.493600266757939	0.274133686147368	0.944444444444444	1.61111111111111	2.27777777777778	32.1335784983357	10.1140867522615	2.13817982822772	-2.21986661956263	2.31954509373922	-2.2408368276741	7.18452445665744	0.07060810759561	1.42263344819321	1252.43623341483	25.3298518780003	20.6074730632893	21.4239696442171	17.5123716884966	12.0229766708792	12.8394732518069	8.80113855908559	9.81023748161508	5.90327752277146	7.0104845722408	3.78042457956351	4.72680959241148	-3.68	181844980.834241	25.4140259513729	12.331794987062	6.93190874047749	215.715269339256	9.63677268465053	5.74951183328391	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	70.9946254090216	62.0814889024737	24.8498078751352	11.4840291582142	14.7386531626492	22.3755240871256	0	10.4640751190684	0	33.2338740511458	18.051548101276	101.24705435994	0	16.1901105186822	15.1168692827717	5.13155847983933	5.74951183328391	11.3367858779347	29.2500496455015	6.54475640591258	13.8474743993812	39.8899863967118	78.9932483931524	0	10.4405986853983	0	74.69	5.90717972935151	4.79453718407182	0	0	18.7150898621225	46.2715201419831	11.126902983394	28.9496166129792	30.4623118454595	55.1455865410014	14.9280944995245	5.89477238622163	1.67923897874361	19.8037386555193	9.82422461624752	6.76406030614104	0.376639896971945	23.8625313694643	3.81879013568772	6.30933698833623	0	0.241379310344828	36	2	6	0	0	0	3	1	4	6	2	7	11	0	0	0	4	6.41174000000001	144.9397	5.91364016932525
CHEMBL584691	Cc1ccc(OCCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1	11.6431364506577	-0.523774335522084	11.6431364506577	0.407596059461971	0.162494137371268	487.625	458.393	487.192962788	180	0	0.274133686147368	-0.493530387300299	0.493530387300299	0.274133686147368	0.971428571428571	1.62857142857143	2.28571428571429	32.1335784327892	10.1157100045399	2.13928438155193	-2.22018804707647	2.31875085590931	-2.24946386107199	7.1845234348814	0.07060806136698	1.46548541420952	1235.9498685821	24.6227450968138	19.9003662821028	20.7168628630305	17.0123716884966	11.5229766708792	12.3394732518069	8.44758516849232	9.4566840910218	5.65327752277146	6.7604845722408	3.63110883050934	4.57749384335732	-3.68	111785481.730651	24.4447493764976	11.6403933721523	6.6833319027081	209.350327224859	9.63677268465053	5.74951183328391	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	70.9946254090216	55.6606672795477	24.8498078751352	11.4840291582142	14.7386531626492	22.3755240871256	0	10.4640751190684	0	26.8130524282198	18.051548101276	101.24705435994	0	16.1901105186822	15.1168692827717	5.13155847983933	5.74951183328391	11.3367858779347	29.2500496455015	6.54475640591258	13.8474743993812	33.4691647737858	78.9932483931524	0	10.4405986853983	0	74.69	5.90717972935151	4.79453718407182	0	0	18.7150898621225	39.8506985190571	11.126902983394	28.9496166129792	42.5950459823827	43.0128524040782	14.9280944995245	5.92586358617959	1.66369925592418	19.7259911910742	9.79091317191612	6.7135345937861	0.347341084008774	23.7514079092448	2.75741618345379	6.15716635774577	0	0.214285714285714	35	2	6	0	0	0	3	1	4	6	2	7	10	0	0	0	4	6.02164000000001	140.3227	5.0301183562535
CHEMBL584273	Cc1ccc(OCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1	11.6276085566118	-0.530030487604129	11.6276085566118	0.39945396728225	0.243367557561858	473.598	446.382	473.177312724	174	0	0.274133686147369	-0.491752555681483	0.491752555681483	0.274133686147369	0.970588235294117	1.61764705882353	2.26470588235294	32.1335783674024	10.1173829327403	2.14175336289109	-2.22068301041335	2.31713835735053	-2.2755333790413	7.18452564997994	0.070608417258697	1.51050033911546	1219.4822292977	23.9156383156272	19.1932595009162	20.009756081844	16.5123716884966	11.0229766708792	11.8394732518069	8.09403177789905	9.10313070042853	5.44211316538316	6.54932021485251	3.45936679939897	4.40575181224694	-3.68	68539776.7978358	23.4772456113298	10.9600708743859	6.00692700231757	202.985385110463	9.63677268465053	12.3563937977968	5.13155847983933	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	70.9946254090216	49.2398456566217	18.3050514692226	11.4219035996139	14.7386531626492	22.3755240871256	0	10.4640751190684	0	20.3922308052938	18.051548101276	101.24705435994	0	16.1901105186822	15.1168692827717	5.13155847983933	5.74951183328391	11.3367858779347	29.2500496455015	6.54475640591258	13.8474743993812	27.0483431508598	78.9932483931524	0	10.4405986853983	0	74.69	5.90717972935151	4.79453718407182	0	0	25.2598462680351	26.8851204902185	11.126902983394	28.9496166129792	42.5950459823827	43.0128524040782	14.9280944995245	5.97490589625555	1.64114875282579	19.6113068909221	9.74373031806393	6.64632807868675	0.30737876072094	23.6073248150564	1.9099004791438	5.89130934165811	0	0.185185185185185	34	2	6	0	0	0	3	1	4	6	2	7	9	0	0	0	4	5.63154	135.7057	5.25414480482627
CHEMBL3593518	Cc1ccc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)cc1	13.9583686756766	-3.92600134535244	13.9583686756766	0.18642484927783	0.323422880748608	466.562	444.386	466.135113564	168	0	0.268194468632461	-0.507966244930882	0.507966244930882	0.268194468632461	0.764705882352941	1.44117647058824	2.14705882352941	32.2334282666367	10.0219219312539	2.27909561637202	-2.25756756738229	2.37728050961401	-2.26184372598443	7.92806932125898	0.475173898229381	1.74944828132816	1564.73936857366	23.7085315344407	18.4586905033047	19.2751870842325	16.4306901216574	10.7861180974029	12.2261814262036	8.02692560602133	9.81361117813878	5.68787337933456	7.4439890382175	3.92863376149327	5.43688766019901	-4.16	65535944.007774	21.6734786423665	8.64813845878618	3.99647544462019	198.183783679582	5.10652739484071	5.74951183328391	0	0	10.0232911534076	0	4.98397852094721	12.7230129756252	0	0	54.0943880393899	72.6479437992391	11.5830677860779	21.7869567425012	13.5243243791696	32.3009886348558	0	4.98397852094721	0	11.8192206752084	4.30521599129623	114.888535227158	0	16.8764148166779	4.30521599129623	11.3747725493671	5.74951183328391	0	18.5083029001169	10.0232911534076	6.92373719969062	5.563451491697	114.220567210978	0	22.029827915475	0	70.5	10.0232911534076	13.5243243791696	0	10.6449953088017	22.2776974814482	16.690354475091	4.30521599129623	60.7941471877676	55.4546737473835	4.98397852094721	0	29.2940007258387	0	4.68155774617264	10.3513146862983	4.50541066535739	0.18642484927783	30.2772465873732	1.62350824433436	1.92320450736666	-3.92600134535244	0.035714285714286	34	1	5	0	0	0	4	1	5	4	1	6	5	0	0	0	5	6.44282000000001	135.7896	4.34678748622466
CHEMBL3787298	Cc1ccc(S(=O)(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)cc1	13.5209358554538	-3.93586107436802	13.5209358554538	0.152386141312458	0.429605243841204	444.512	424.352	444.11437812	160	0	0.345006881767729	-0.422245184916965	0.422245184916965	0.345006881767729	0.9375	1.625	2.375	32.2334450260112	9.99349534858752	2.38048834276481	-2.23073464298484	2.36571577973803	-2.26902793695125	7.88727633019108	0.371237681076168	1.64698838132229	1490.76531022693	22.2943179720676	17.3030294623502	18.1195260432779	15.4306901216574	10.2014379491933	11.641501277994	7.75330567479759	9.54896070210837	5.57436555996523	7.2709047289403	3.87772100247096	5.31106486232973	-3.71	29584096.1248654	20.207097118758	7.76367007942074	3.50224982395195	185.033600360184	4.41715093705335	5.58302014164224	0	0	10.0232911534076	5.62558631907799	0	4.79453718407182	17.933423294469	0	66.2271221763131	36.7526569652341	11.8070458373908	22.2124607991334	12.8349479213823	26.7042205122853	0	4.41421878440029	5.10140752573972	24.2818831272824	0	112.039616936703	0	0	5.62558631907799	0	0	0	18.5437007714999	10.0232911534076	6.92373719969062	29.153016927165	104.137718080845	0	10.969244356107	0	79.95	21.6907183016335	13.2123341684008	0	16.8797565901408	11.2947051444129	20.9273459822591	0	42.4645694792313	49.3883066789219	5.10140752573972	4.41715093705335	33.6243207978656	0	12.8641053145955	5.20709540606366	2.34978897251997	0	24.3146668082336	0.262108056185437	1.8971090522376	-3.93586107436802	0.12	32	0	6	0	1	1	3	1	4	5	0	7	4	0	0	0	5	4.64142	123.0248	4.31381076575598
CHEMBL3401826	Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1	13.637748680025	-4.16938675769215	13.637748680025	0.042457797497183	0.198545875359029	598.771	572.563	598.105470312	206	0	0.266445985355898	-0.279831229284575	0.279831229284575	0.266445985355898	0.878048780487805	1.46341463414634	2.09756097560976	32.2333302494491	10.0322720453768	2.41142707703086	-2.257052727416	2.34979900034246	-2.50878037618239	8.26396305143584	-0.131305543405272	1.41395013670418	1719.69163349263	28.9845524163795	22.0590637937261	24.5085535365093	19.70834712076	12.8095435351833	15.5174516541693	9.52806929476761	12.8862371253733	6.59155551812447	9.28463456979552	4.41766099769238	6.78757946296549	-4.05	1748377966.91443	28.4776678280341	12.2184152278692	6.64774241639697	248.702194686033	0	10.3623749147069	0	0	21.8376506121106	0	14.4889840989941	13.139891848781	0	0	126.605082979521	47.3862974102357	6.42082162292601	9.80061998940782	18.0068713524726	56.2139631969413	0	9.62200459530257	0	24.2818831272824	0	130.79009822129	0	11.126902983394	4.72209486445209	0	0	23.9797583924378	35.4944410885894	26.0331871444772	6.92373719969062	16.690354475091	118.995227221717	0	17.2029230902279	0	83.55	27.8794914412586	18.0068713524726	0	15.6368391840028	4.90513651389005	39.5791424078761	17.0326438677737	18.2087542437571	91.8528761581532	4.72209486445209	12.2178734430467	28.4326041942591	6.64308615577257	28.7171978099066	0	4.57667177780866	-1.28227502477419	31.844602287216	1.81565901012026	1.83850721404985	-4.16938675769215	0.09375	41	1	6	0	1	1	4	0	4	6	1	9	8	0	1	1	5	5.97962000000001	167.3315	4.44106777501681
CHEMBL3629659	Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4cccc(C)c4)cc3)C2=O)cc1	13.5685127602209	-4.23915447901679	13.5685127602209	0.048451855265598	0.281824487428265	581.694	550.446	581.198442092	214	0	0.325085514293088	-0.325435002730744	0.325435002730744	0.325085514293088	0.80952380952381	1.5	2.16666666666667	32.233273146639	9.99013157047853	2.44901213752747	-2.24490475158098	2.23234065223581	-2.52064724748516	7.89680505025267	-0.134780808533413	1.36151447358512	1719.98860412916	29.8547959043826	23.2805720152591	24.0970685961868	20.1021939708773	13.5737805282995	15.0569437758939	10.4691658846787	12.1515681260882	7.24964389767922	8.61232506732411	4.99076934695945	6.0039048457326	-4.76	2437927601.63228	28.7573416522337	12.0002315055583	6.41684533637373	244.986233843695	5.31678860400633	12.0836816582959	0	0	21.8376506121106	6.03111451233807	9.58907436814364	22.8343387637033	0	0	102.122409010318	48.2340145030925	12.841643245852	4.89548347551778	22.8014085365444	27.8687651244487	0	14.9387931993089	0	43.668282779047	0	125.382046130635	0	11.126902983394	10.0388834684584	4.79453718407182	0	0	43.2468623445164	32.4540087674032	13.8474743993812	22.253805966788	108.023723639365	0	11.126902983394	0	112.65	39.9524467827446	22.8014085365444	0	17.7371267213698	5.563451491697	32.7171671893354	12.1327341369232	42.4645694792313	56.3120438786125	16.10525053692	0	28.0937639378211	0	40.929715574171	2.68585934457958	5.61273644274112	-1.55772110235813	27.7086270342017	0.170309919272189	3.84586332858819	-4.23915447901679	0.181818181818182	42	2	8	0	1	1	4	0	4	5	2	9	9	0	1	1	5	4.54974	159.9262	4.2518119729938
CHEMBL3113289	Cc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c34)c(O)c3ccccc23)cc1	13.0369151098354	-3.83242318069203	13.0369151098354	0.037186495095947	0.259641502390743	463.544	446.408	463.077281404	160	0	0.261410080751966	-0.506110783153947	0.506110783153947	0.261410080751966	1	1.75	2.53125	32.2332983902601	10.085850490503	2.19589488899166	-2.14694732406465	2.42952477512323	-2.12940044571932	7.99225565048655	0.468948004519919	1.62018690338942	1564.4304400714	22.2943179720676	16.7727005049412	18.4056936667966	15.4206534205253	9.58359665252244	11.8832564810446	7.11703227703451	9.83008340037038	4.95162104802076	7.36702702159763	3.3421675261197	5.35663601701275	-3.63	28326887.2728648	20.2825956071142	7.80852135858547	3.63094695621217	187.36994892693	10.0905059157879	22.6194926043339	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	53.7235388518578	25.1228384050754	10.7724484289296	21.8056733004836	13.5243243791696	49.4088887447959	0	19.9359140837888	0	21.7406641293954	4.72209486445209	72.8153952573806	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	11.7618849493911	33.4602384629585	10.0232911534076	6.92373719969062	5.563451491697	82.0688706953884	0	21.9363263673136	0	120.86	10.0232911534076	13.5243243791696	0	10.6449953088017	37.5451560961842	5.563451491697	24.4165250989202	54.5973036161545	6.92373719969062	24.6580089482409	0	28.751284553256	1.19392393537866	16.1071108450628	12.6021551860337	2.45740565715388	0.037186495095947	15.294469328829	2.91210480899608	1.8934490375525	-3.83242318069203	0.045454545454546	32	3	8	0	0	0	3	2	5	7	3	10	5	0	0	0	5	4.47212	123.407	4.0519784668589
CHEMBL2442836	Cc1ccc(S(=O)(=O)Oc2ccc(NCc3ccc(N)cc3)c3c2C(=O)c2ccccc2C3=O)cc1	13.5418791527937	-4.24982077271623	13.5418791527937	0.053345132551031	0.256768381100127	498.56	476.384	498.124942804	180	0	0.338734308935267	-0.3987285480013	0.3987285480013	0.338734308935267	0.777777777777778	1.38888888888889	2.02777777777778	32.2399788542339	9.82424065943404	2.35420865965637	-2.22869109223768	2.38447073717589	-2.24145351031399	7.86728380856315	0.097791304729322	1.59062044407515	1609.27080246732	25.4490185104468	19.3168505618141	20.1333471427418	17.2420206255712	11.1930467785135	12.6012950689774	8.51073633302673	10.0570558109483	6.00937969688485	7.25786996806994	4.11406057849788	5.05497860004794	-4.43	134076895.869461	23.3183452941845	8.9761516279558	4.22642299766536	208.217367609806	15.2335415138182	4.89548347551778	17.3160017260138	0	0	10.1181268590336	9.58907436814364	0	8.41779698432894	0	54.0943880393899	48.8853911021573	29.0464319386737	11.126902983394	22.1899567851223	33.0593893011306	0	0	0	18.363977081121	11.0504560811685	118.309847908645	0	5.74951183328391	15.2335415138182	11.3747725493671	5.74951183328391	0	19.9842868770588	16.6628832649461	6.92373719969062	42.9697833183256	89.8246224339804	0	0	0	115.56	21.6846167517634	18.0068713524726	0	32.8988012755897	17.9195289552797	11.126902983394	18.1991012053848	54.5973036161545	19.0564713366138	5.31678860400633	9.91675290981189	31.4710100585103	0	27.0251299293439	3.19942027859506	9.02297283861246	-1.06935787086491	22.8197187841417	0	2.19759342104438	-4.24982077271623	0.071428571428572	36	3	7	1	0	1	4	0	4	7	2	8	6	0	0	0	5	4.73242	136.9229	5.18708664335714
CHEMBL2018678	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCC(O)CC2)cc1	13.3380505165029	-3.81848840230537	13.3380505165029	0.026441798941799	0.748736216315174	383.473	362.305	383.130362532	140	0	0.227116389242098	-0.392990661580536	0.392990661580536	0.227116389242098	0.962962962962963	1.55555555555556	2.18518518518519	32.22792658809	10.0911300865308	2.29452674761599	-2.31008277596476	2.30689482734585	-2.36987369908634	7.9116491955675	0.144856702550371	1.89211947465497	1073.32717669075	19.0182970901287	15.0381788008442	15.854675381772	12.947526874063	8.9654840894912	10.4486473370856	6.87579174679322	8.74076817403779	4.87121227741055	6.54692855369445	3.26751718152872	4.61879391885041	-2.51	1618044.40290007	17.8815573122195	6.90200163748524	3.39948162684319	157.972745156226	10.0064371256912	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	29.8289197655434	44.0308487193891	13.0895128118252	22.0328512984986	13.5243243791696	26.688517349485	0	9.96795704189442	0	35.790790287478	17.9894225426756	54.0943880393899	0	0	4.89990973085048	5.81786277783503	0	0	42.6857606206375	9.8372531364175	6.92373719969062	18.405094737549	58.4523800018799	0	11.0334014352325	0	83.39	9.8372531364175	13.5243243791696	0	16.0254098419353	42.7824202707447	5.563451491697	0	30.331835342308	30.0227481359259	9.96795704189442	0	26.6761010330058	0	11.2356622679936	9.77138754687069	2.1891168010414	0.362199074074074	14.0192127235038	0.808947227549319	3.00586172826662	-3.81848840230537	0.3	27	1	6	0	1	1	2	1	3	6	1	7	3	0	1	1	4	2.73212	103.6226	5.02136305161553
CHEMBL2018683	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCCC(O)C2)cc1	13.3421270313681	-3.84157454648526	13.3421270313681	0.056339758125472	0.748736216315174	383.473	362.305	383.130362532	140	0	0.227116403081815	-0.391284233643733	0.391284233643733	0.227116403081815	1.03703703703704	1.7037037037037	2.37037037037037	32.2279265881317	10.0955062469038	2.2981648231011	-2.31485672079701	2.30700315193743	-2.39259263310603	7.91164948120491	0.153319431760151	1.91617671873701	1081.32717669075	19.0182970901287	15.0381788008442	15.854675381772	12.947526874063	8.9654840894912	10.4486473370856	6.89963739087676	8.76461381812132	4.80324618467228	6.47896246095618	3.33696797170875	4.68824470903043	-2.51	1593317.68145032	17.8815573122195	6.90200163748524	3.39948162684319	157.972745156226	10.0064371256912	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	29.8289197655434	44.0308487193891	13.0895128118252	22.0328512984986	13.5243243791696	26.688517349485	0	9.96795704189442	0	35.790790287478	17.9894225426756	54.0943880393899	0	0	4.89990973085048	5.81786277783503	0	0	42.6857606206375	9.8372531364175	6.92373719969062	18.405094737549	58.4523800018799	0	11.0334014352325	0	83.39	15.9412195241658	13.5243243791696	0	9.92144345418702	36.3615986478187	11.984273114623	0	30.331835342308	30.0227481359259	9.96795704189442	0	26.6842540627362	0	11.1071578955656	9.99980328694073	2.15077400885617	0.312986111111111	13.9518943764502	0.985185915925905	2.8995188888993	-3.84157454648526	0.3	27	1	6	0	1	1	2	1	3	6	1	7	3	0	1	1	4	2.73212	103.6226	5.27327279097343
CHEMBL3221622	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCOCC2)cc1	13.2918506708239	-3.78327900604686	13.2918506708239	0.001808390022676	0.706634493633596	369.446	350.294	369.114712468	134	0	0.22711641385071	-0.377775852181816	0.377775852181816	0.22711641385071	0.923076923076923	1.53846153846154	2.19230769230769	32.2279265117606	10.2400815560413	2.28433734559248	-2.28616953645008	2.29549693433161	-2.37505986656858	7.91164817440511	0.121827165234235	1.92408092273518	1043.31733718833	18.1480536021256	14.4218632266185	15.2383598075463	12.5536800239456	8.46813888800594	9.95130213560033	6.25699040703447	8.12196683427903	4.41781552788223	6.09353180416613	2.96500979913035	4.31628653645204	-2.51	1144012.45298826	16.9316004329932	6.66021147254746	3.03869223791604	151.92711451914	9.63677268465053	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	29.8289197655434	31.1892054735371	13.0895128118252	29.1426488397761	13.154659938129	26.688517349485	0	9.96795704189442	0	16.8451806538776	31.2031864717015	54.0943880393899	0	0	4.89990973085048	5.81786277783503	0	0	44.6890307670743	14.5741160902175	6.92373719969062	5.563451491697	58.4523800018799	0	11.0334014352325	0	72.39	9.8372531364175	8.41779698432894	0	9.92144345418702	43.1545409539185	5.563451491697	0	30.331835342308	30.0227481359259	9.96795704189442	4.73686295380005	31.9763804928537	0	11.283585994583	0.001808390022676	2.24443747952451	0.395902777777778	14.1219189418319	0	4.17591159611993	-3.78327900604686	0.263157894736842	26	0	6	0	1	1	2	1	3	6	0	7	3	0	1	1	4	2.60762	99.2008	5.02965312376991
CHEMBL2018688	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCc3ccccc3C2)cc1	13.5686769337365	-3.81983116549089	13.5686769337365	0.017994614512472	0.498250824636958	415.518	394.35	415.135447912	150	0	0.227116586167664	-0.349519330405526	0.349519330405526	0.227116586167664	0.8	1.43333333333333	2.16666666666667	32.2279268015907	9.99977256267317	2.29300975274928	-2.3041093733598	2.3204434486247	-2.32247293406187	7.91165348100687	0.590169571519095	1.68551795649096	1348.75949400184	20.7169677028779	16.6159092317266	17.4324058126543	14.5200065191344	9.92524566919249	11.4084089167869	7.59783538504214	9.46281181228671	5.53738187301072	7.21309814929462	3.86636633147679	5.21764306879847	-3.25	10113487.5294878	18.7580639830789	7.21712802768166	3.22931876996921	175.5057213813	4.89990973085048	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	54.0943880393899	48.7369300798571	13.0895128118252	15.9288849107503	8.41779698432894	26.688517349485	0	9.96795704189442	0	29.8107586827162	11.4446661367631	89.4867592966303	0	0	4.89990973085048	5.81786277783503	0	0	24.9305104321359	22.8028311652561	6.92373719969062	16.690354475091	82.7178482757263	0	11.0334014352325	0	63.16	9.8372531364175	8.41779698432894	0	9.92144345418702	29.9407770248927	11.984273114623	11.126902983394	30.331835342308	42.1554822728491	17.1167126578704	4.98397852094721	27.1373538674729	0	11.6133907050475	0.017994614512472	4.75722241825999	0.420164871504157	22.5427546359608	0.841963762548178	3.23898629018488	-3.81983116549089	0.166666666666667	30	0	5	0	1	1	3	1	4	5	0	6	3	0	0	0	5	4.33372	117.3648	4.64994590642097
CHEMBL1835269	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(C(F)(F)F)cc2)cc1	13.2941478331206	-4.47100727071544	13.2941478331206	0.039954137072644	0.448845545008127	443.45	427.322	443.091532412	158	0	0.415912064511261	-0.337788422505316	0.415912064511261	0.337788422505316	0.806451612903226	1.38709677419355	1.96774193548387	32.2279269820242	10.1730850506173	2.30075968930459	-2.13320345764509	2.32067127352666	-2.10425489713332	7.91165744750149	-0.137120711742755	1.82983533206613	1351.90798702585	22.2254038713152	16.1812687116947	16.9977652926224	14.6420149870625	9.17304020359242	10.6562034511868	6.88267915030416	8.74765557754873	4.59935357471266	6.285844830695	2.96096468761089	4.24835824029954	-3.46	8047976.86980638	20.7982937382517	7.65992204071801	4.22021961296922	176.06830302822	5.31678860400633	0	5.81786277783503	14.8632131150867	0	6.17629851744348	0	18.3857540262234	13.1712451430245	0	29.8289197655434	55.4546737473835	5.68738627468356	21.4923364024473	21.5890421273534	32.3759036241686	0	9.96795704189442	0	23.0214791713211	5.31678860400633	83.9233078049333	0	0	5.31678860400633	24.676494195543	0	0	18.3857540262234	16.013551653861	6.92373719969062	11.126902983394	82.7178482757263	0	11.0334014352325	0	71.95	21.577003145558	21.5890421273534	0	21.4266925067056	11.0334014352325	17.6961856286202	24.2654682738464	36.3982024107697	6.92373719969062	15.2847456459007	0	65.0944094323714	0	8.72160848168086	2.50022490709247	1.15801446739681	-0.070339191232048	17.2754338928273	-4.47100727071544	1.83712597271358	-4.04547069213488	0.090909090909091	31	1	5	0	0	0	3	1	4	5	1	9	4	0	0	0	4	5.53342	110.8955	5.59516628338006
CHEMBL1835268	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1	13.2903301104392	-3.86829305153131	13.2903301104392	0.12036753590325	0.50314420521218	409.898	393.77	409.065175432	140	0	0.227121963256018	-0.33778719115844	0.33778719115844	0.227121963256018	0.821428571428571	1.42857142857143	2.07142857142857	35.4956921452812	10.2400973069167	2.25118395643695	-2.12551861705481	2.29201695785627	-2.10036992954189	7.911657178804	0.592631997754434	1.89521634765253	1255.33131451498	19.7254038713152	14.9253397656762	16.4977652926224	13.4306901216574	8.54507573058319	10.4062034511868	6.3144628369027	8.61587504461926	4.23134823036175	6.16981580168358	2.75164319660781	4.1650249069662	-2.96	2552142.2415587	18.4054835867245	7.22061182273056	3.5637678195599	167.510020931926	5.31678860400633	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	41.429859655776	55.4546737473835	10.7100195884249	15.9288849107503	8.41779698432894	43.9768435144011	0	9.96795704189442	0	16.8451806538776	5.31678860400633	83.3824896269777	0	0	5.31678860400633	11.5052490525186	0	11.6009398902325	18.3857540262234	9.8372531364175	6.92373719969062	5.563451491697	82.7178482757263	5.02263331374133	11.0334014352325	0	71.95	9.8372531364175	8.41779698432894	0	15.739306232022	21.7434210236574	5.563451491697	0	66.7300377530777	12.9901042681522	15.2847456459007	11.6009398902325	26.5806602208785	5.9377809321141	9.10518012863582	3.53313069437908	2.74449821898194	0.168145786092215	20.7574797145161	0	1.90252846704464	-3.86829305153131	0.047619047619048	28	1	5	0	0	0	3	1	4	5	1	7	4	0	0	0	4	5.16802	110.9035	5.01502287358451
CHEMBL1835267	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(F)cc2)cc1	13.2514412215503	-3.91630402546821	13.2514412215503	0.088780706727135	0.546226158828318	393.443	377.315	393.094725972	140	0	0.227121963256096	-0.337785573342721	0.337785573342721	0.227121963256096	0.821428571428571	1.42857142857143	2.07142857142857	32.2279266629511	10.2400865384677	2.25131601166893	-2.12485109267968	2.28901634233638	-2.10072538057209	7.91165472170675	0.592582332043297	1.89521634765253	1255.33131451498	19.7254038713152	14.9253397656762	15.741836346604	13.4306901216574	8.54507573058319	10.0282389781776	6.3144628369027	8.17943926414727	4.23134823036175	5.91783948634409	2.75164319660781	4.03903674929646	-3.32	2552142.2415587	18.0624384376357	7.01152324077792	3.43845347800238	161.372290107971	5.31678860400633	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	29.8289197655434	55.4546737473835	5.68738627468356	15.9288849107503	12.8082120320038	32.3759036241686	0	9.96795704189442	0	16.8451806538776	5.31678860400633	84.1770771542822	0	0	5.31678860400633	15.8956641001934	0	0	18.3857540262234	9.8372531364175	12.7409580407365	5.563451491697	82.7178482757263	0	11.0334014352325	0	71.95	9.8372531364175	12.8082120320038	0	21.5565270730679	16.7207877099161	5.563451491697	24.2654682738464	48.5309365476929	6.92373719969062	15.2847456459007	0	39.7074628742064	0	8.95751637692114	2.77855875220459	2.47903162374327	-0.297658153567504	19.1587053547569	0	1.88268719720338	-3.91630402546821	0.047619047619048	28	1	5	0	0	0	3	1	4	5	1	7	4	0	0	0	4	4.65372	105.8515	4.88372441241946
CHEMBL1835264	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1	13.2914412215503	-3.86692130941883	13.2914412215503	0.118631424792139	0.509277455248261	390.468	372.324	390.115046816	140	0	0.227121963256057	-0.398726782585733	0.398726782585733	0.227121963256057	0.821428571428571	1.42857142857143	2.07142857142857	32.2279266301054	10.2400222297995	2.25111337137695	-2.12624197410596	2.29050900339197	-2.10086582698276	7.91165555208965	0.592631354473617	1.89521634765253	1252.08620201715	19.7254038713152	15.1247255618566	15.9412221427844	13.4306901216574	8.64476862867339	10.1279318762678	6.42957828000005	8.29455470724461	4.29781016242189	5.98430141840423	2.78487416263788	4.07226771532653	-3.45	2552142.2415587	17.9386647277183	6.93652486891093	3.3936962508132	162.546645402057	11.0504560811685	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	29.8289197655434	55.4546737473835	11.3747725493671	15.9288849107503	8.41779698432894	38.0632898988522	0	9.96795704189442	0	16.8451806538776	11.0504560811685	78.3598563132363	0	0	11.0504560811685	17.1926353272022	0	0	18.3857540262234	9.8372531364175	6.92373719969062	5.563451491697	82.7178482757263	0	11.0334014352325	0	97.97	9.8372531364175	8.41779698432894	0	15.739306232022	22.4081739845996	5.563451491697	0	66.7300377530777	12.9901042681522	15.2847456459007	5.73366747716219	26.5828824431007	0	9.10939909297052	2.9521698633157	9.09580220783703	0.17041335978836	20.8031589819378	0	1.90309536046868	-3.86692130941883	0.047619047619048	28	3	6	0	0	0	3	1	4	6	2	7	4	0	0	0	4	4.09682	110.3059	5.30102999566398
CHEMBL1835265	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1	13.2995713655833	-3.87543816137566	13.2995713655833	0.12733560090703	0.509277455248261	390.468	372.324	390.115046816	140	0	0.2271219632878	-0.398666989154866	0.398666989154866	0.2271219632878	0.857142857142857	1.53571428571429	2.21428571428571	32.2279266301073	10.2399998242295	2.25145986235532	-2.12753023275998	2.29236006053455	-2.10145232302186	7.9116557190466	0.592633029283607	1.91059971840665	1269.33620201715	19.7254038713152	15.1247255618566	15.9412221427844	13.4306901216574	8.64476862867339	10.1279318762678	6.43303260369399	8.29800903093856	4.27375390120565	5.96024515718799	2.83484744335112	4.12224099603977	-3.45	2487111.26283044	17.9386647277183	6.93652486891093	3.3936962508132	162.546645402057	11.0504560811685	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	35.895286834005	49.3883066789219	11.3747725493671	15.9288849107503	8.41779698432894	38.0632898988522	0	9.96795704189442	0	16.8451806538776	11.0504560811685	78.3598563132363	0	0	11.0504560811685	17.1926353272022	0	0	18.3857540262234	9.8372531364175	6.92373719969062	5.563451491697	82.7178482757263	0	11.0334014352325	0	97.97	9.8372531364175	8.41779698432894	0	15.739306232022	22.4081739845996	5.563451491697	0	66.7300377530777	12.9901042681522	15.2847456459007	5.73366747716219	26.5991427311665	0	9.10100739061057	2.93263235386747	9.09808143593135	0.157291666666667	20.8354750323313	0	1.90180755080175	-3.87543816137566	0.047619047619048	28	3	6	0	0	0	3	1	4	6	2	7	4	0	0	0	4	4.09682	110.3059	5.69897000433602
CHEMBL1835266	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(O)c2)cc1	13.2748800075586	-3.90668816137566	13.2748800075586	0.057120443856555	0.541093562845768	391.452	374.316	391.099062404	140	0	0.227121963312492	-0.507886140438782	0.507886140438782	0.227121963312492	0.857142857142857	1.53571428571429	2.21428571428571	32.2279266407869	10.2400676101521	2.25172374444764	-2.12622737484069	2.29579757777727	-2.10036789986227	7.91165513208793	0.475407596383208	1.91059971840665	1269.82642701282	19.7254038713152	14.994588888167	15.8110854690947	13.4306901216574	8.57970029182856	10.0628635394229	6.35789816010782	8.22287458735239	4.23328084469416	5.9197721006765	2.80208850783102	4.08948206051966	-3.45	2487111.26283044	17.9386647277183	6.93652486891093	3.3936962508132	162.00098845724	10.423315998847	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	35.895286834005	43.3219396104603	11.7537533431452	15.9288849107503	13.5243243791696	32.3759036241686	0	9.96795704189442	0	16.8451806538776	5.31678860400633	78.3598563132363	0	5.74951183328391	5.31678860400633	11.5052490525186	5.74951183328391	0	23.4922814210641	9.8372531364175	6.92373719969062	5.563451491697	82.7178482757263	0	11.0334014352325	0	92.18	9.8372531364175	13.5243243791696	0	21.4888180653059	16.7207877099161	5.563451491697	12.1327341369232	54.5973036161545	12.9901042681522	15.2847456459007	0	26.5497600151172	0	9.00424970605526	12.5135342620382	2.50856193891953	0.158856554967666	20.0317524530027	0	1.88997323127512	-3.90668816137566	0.047619047619048	28	2	6	0	0	0	3	1	4	6	2	7	4	0	0	0	4	4.22022	107.5583	5.77211329538633
CHEMBL1835260	Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccccc2)cc1	13.2573259952129	-3.83406379913076	13.2573259952129	0.088975812547241	0.567925905173255	375.453	358.317	375.104147784	134	0	0.227121963255939	-0.337788825781109	0.337788825781109	0.227121963255939	0.740740740740741	1.33333333333333	2	32.2279265433662	10.2401013219458	2.25061043634882	-2.1237964586075	2.28724145106614	-2.10014700441017	7.91165391779125	0.592632441591475	1.91542260234089	1205.37576810561	18.8551603833121	14.6247255618566	15.4412221427844	13.03684327154	8.44540989155562	9.92857313915001	6.17359521585634	8.03857164310091	4.16091562824757	5.84740688422991	2.7399074361513	4.02730098883994	-3.25	1788606.80846867	17.1782470084724	6.81123175507298	3.39047593293672	157.206754705044	5.31678860400633	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	48.0280209709283	43.3219396104603	5.68738627468356	15.9288849107503	8.41779698432894	32.3759036241686	0	9.96795704189442	0	16.8451806538776	5.31678860400633	84.4262233816979	0	0	5.31678860400633	11.5052490525186	0	0	18.3857540262234	9.8372531364175	6.92373719969062	5.563451491697	88.784215344188	0	11.0334014352325	0	71.95	9.8372531364175	8.41779698432894	0	15.739306232022	11.0334014352325	11.2508377663806	0	36.3982024107697	49.3883066789219	15.2847456459007	0	26.5146519904258	0	9.14457682455698	3.01015880889393	2.87889122817018	0.208773148148148	23.2490180767555	0	1.91132705551356	-3.83406379913076	0.047619047619048	27	1	5	0	0	0	3	1	4	5	1	6	4	0	0	0	4	4.51462	105.8935	5.97469413473523
CHEMBL3609561	Cc1ccc(SC2CC3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1	12.6792821276046	-0.456185397770219	12.6792821276046	0.047192932728647	0.715951326169864	364.466	344.306	364.1133155	132	0	0.233564104266737	-0.48559085883954	0.48559085883954	0.233564104266737	0.961538461538462	1.61538461538462	2.30769230769231	32.1666651955821	9.81940890783737	2.44762166752557	-2.41481216396072	2.46400878588801	-2.43074264916775	7.99625965794923	-0.112133099244338	1.7284402517932	938.114650834629	18.4743270157587	15.0362523657486	15.8527489466764	12.3650105278595	8.70551727644267	9.58517008769756	7.34069111785018	8.61683349276557	5.00007362502989	6.56321870816876	3.43076005386595	4.63443781609586	-2.33	841722.37802199	17.102329395271	6.13087331012079	2.78381237922372	156.996352585244	4.73686295380005	11.3602156826399	0	11.5664898927299	0	0	9.58907436814364	0	0	11.7618849493911	41.9616539024667	39.3247673589211	21.595490988981	5.24993802998217	14.3259373219437	29.0875397137772	0	0	0	42.9385055384815	0	70.7943955528532	0	0	0	0	0	11.7618849493911	22.4174787336957	9.53140013787187	6.92373719969062	41.7531876814701	58.9995245532799	0	5.75916487165618	0	43.37	17.1675407037136	9.58907436814364	0	5.24993802998217	23.3165425163484	10.4589349672148	5.563451491697	23.8946190863143	25.9802085363045	31.1892054735371	4.73686295380005	6.31723143424036	1.69780113588645	26.3039200671596	0.047192932728647	2.44330180331597	-0.276477526068074	15.535448002015	0.527563539304611	6.15401861141738	0	0.272727272727273	26	0	3	1	1	2	2	0	2	4	0	4	2	0	0	0	4	4.83132	103.3045	5.06198090252379
CHEMBL502569	Cc1ccc([C@H]2CC=CC(=O)O2)c2ccccc12	11.3407801083396	-0.253790627362056	11.3407801083396	0.159259259259259	0.708088378397726	238.286	224.174	238.099379688	90	0	0.330545855964547	-0.453982073964307	0.453982073964307	0.330545855964547	1.11111111111111	1.88888888888889	2.66666666666667	16.5434766200888	9.94870904780667	2.19693217492157	-2.20749808267394	2.31965384347912	-2.12709054261309	5.89457129086832	-0.143853021913449	2.15083623473745	640.587061045209	12.5351694270032	10.2197557848209	10.2197557848209	8.75402019542349	6.10916460602265	6.10916460602265	4.5808714719504	4.5808714719504	3.38518684908178	3.38518684908178	2.45973535479115	2.45973535479115	-2.09	19544.0793885874	11.0264140075026	4.29731389316193	1.79783074986889	105.882353481449	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4742225176035	23.2596371203172	18.0602932214569	0	9.53140013787187	16.7417537168814	0	0	0	19.4485252103649	0	59.6771456078314	0	0	0	0	0	0	5.96930528795185	9.53140013787187	6.92373719969062	23.6516909940683	48.5502426244374	0	10.7724484289296	0	26.3	0	4.79453718407182	0	12.0732716757002	0	11.984273114623	22.4119200274605	0	18.2087542437571	31.1892054735371	4.73686295380005	5.39460411942555	0	11.3407801083396	2.39463151927438	2.33419264928194	-0.253790627362056	12.3975492882338	3.96257227891156	2.09612733056185	0	0.1875	18	0	2	0	1	1	2	0	2	2	0	2	1	0	0	0	3	3.69242	71.275	7.30102999566398
CHEMBL2041924	Cc1ccc2[nH]c(-c3ccc[nH]3)c(C3CC(=O)NC3=O)c2c1	12.1774933862434	-0.443194444444445	12.1774933862434	0.201822562358277	0.635048589968831	293.326	278.206	293.11642672	110	0	0.234221451524983	-0.359991894606159	0.359991894606159	0.234221451524983	1.18181818181818	2.04545454545455	2.72727272727273	16.173436639422	9.926679988699	2.35372223479571	-2.08319442189277	2.38110041134106	-2.21032119768461	6.08959416138494	-0.124632858603627	2.00794489571762	890.164795574833	15.2672202345721	12.0650552464417	12.0650552464417	10.6310302931352	7.22945104827951	7.22945104827951	5.71564647354124	5.71564647354124	4.1786283279971	4.1786283279971	3.17361220146037	3.17361220146037	-2.82	207389.070821565	12.8858560950206	4.59299614713144	1.8595298114784	126.280268501474	9.96795704189442	0	0	11.814359458703	0	0	14.90586297215	0	0	0	11.6298185601586	31.1892054735371	29.0840416183171	17.3057620358583	9.58907436814364	22.7172843907841	0	15.2847456459007	0	19.262464868778	0	47.6555818973151	0	11.3878559896969	5.31678860400633	0	0	0	21.7823165005974	9.58907436814364	6.92373719969062	23.4656306524814	36.5286789139211	0	22.290780921778	0	77.75	5.91790604616139	9.58907436814364	0	18.235181081629	0	33.417683905172	0	0	37.3860490451501	21.3511127143624	0	0	0	30.3420134952129	3.40449829931973	4.77205404383976	-0.87870275888133	9.96372102544722	2.04482087742504	2.01826168430335	0	0.176470588235294	22	3	5	0	1	1	1	2	3	2	3	5	2	0	1	1	4	2.60152	83.3301	4.95860731484178
CHEMBL2041931	Cc1ccc2[nH]c(-n3cccn3)c(C3=C(Br)C(=O)NC3=O)c2c1	12.2805763416478	-0.432020030234315	12.2805763416478	0.234548374905518	0.679425120705522	371.194	360.106	370.006537692	114	0	0.26549373934573	-0.339138280583763	0.339138280583763	0.26549373934573	1.21739130434783	2.04347826086957	2.69565217391304	79.9187317498055	10.0253467897785	2.33154459127469	-2.04967570148434	2.36623511037103	-2.22116146986791	9.11838511477904	-0.122779963310664	2.11741949034787	998.68886363863	16.1374637225752	12.0529898600746	13.6389863991893	11.0585506480638	6.94193564259203	7.73493391214938	5.32050746967439	6.11350573923175	3.79075288996529	4.5473716860771	2.77450495273749	3.25193913448807	-2.67	314723.668897463	13.956342187026	4.92068980260085	2.04120118643268	138.856286110878	4.98397852094721	5.81786277783503	0	0	11.814359458703	0	14.90586297215	4.68180293514519	5.09868180830104	0	11.6298185601586	41.0527823030248	28.8600635670042	10.055477084274	9.58907436814364	44.2203328188027	0	20.0812518683998	0	6.92373719969062	0	52.2684309546713	0	5.81786277783503	5.31678860400633	0	0	15.9299438979493	26.5788227230964	9.58907436814364	6.92373719969062	11.126902983394	41.1415279712773	0	22.2938922399854	0	79.78	11.814359458703	9.58907436814364	0	4.48237255420469	16.9544187996013	16.4663764237781	0	23.1418571468329	25.1228384050754	31.3293928312039	0	1.88139644746788	3.23685515873016	27.3829845364072	7.41844576719577	2.90485496976569	-0.205087396069538	7.71274431531872	3.43853910777274	1.97926709341144	0	0.0625	23	2	6	0	1	1	1	2	3	4	2	7	2	0	0	0	4	2.42442	89.1544	4.58502665202918
CHEMBL2041915	Cc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1	12.30654856387	-0.366293461829176	12.30654856387	0.350827664399093	0.487014063595179	290.282	280.202	290.08037556	106	0	0.260653656395934	-0.339116513974169	0.339116513974169	0.260653656395934	1.09090909090909	1.90909090909091	2.77272727272727	16.172750534074	10.0267421880239	2.33422488801996	-2.02642878091975	2.34610870479233	-2.19589044650093	6.3154081435459	0.088038943833857	2.17629703222553	1149.54690927079	15.0077072105783	11.5976751178758	11.5976751178758	10.6478670455408	6.92370311535172	6.92370311535172	5.55914492281605	5.55914492281605	4.22614081337553	4.22614081337553	3.31239707655328	3.31239707655328	-3.15	258879.378662059	11.5031130146661	3.53757994517048	1.18176229350877	123.272056121902	4.98397852094721	5.64717722076773	0	0	11.814359458703	0	14.90586297215	4.51539789361562	5.09868180830104	0	11.6298185601586	25.1228384050754	16.2891491465459	22.8404472726233	9.58907436814364	39.2673865436329	0	19.9148468268702	0	6.92373719969062	0	47.1526663205505	0	0	5.31678860400633	0	0	0	26.4124176815669	0	6.92373719969062	26.2794288432346	30.4623118454595	0	27.4530270849298	0	79.26	0	9.58907436814364	0	11.814359458703	16.6436037010103	27.4997778590106	0	16.7786085336903	25.1228384050754	15.3994489332546	0	1.68222222222222	0	27.7883202632905	8.3564843159486	4.1999787414966	-0.717121126228268	7.73371685248173	1.62687122071051	1.99619417674477	0	0.0625	22	2	6	0	1	1	1	3	4	4	2	6	0	0	0	0	5	2.16082	81.0884	4.1249387366083
CHEMBL2041749	Cc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1	12.3228826530612	-0.342497165532879	12.3228826530612	0.330549886621315	0.488777794057992	289.294	278.206	289.085126592	106	0	0.275456641618056	-0.352772253811877	0.352772253811877	0.275456641618056	1.09090909090909	1.95454545454545	2.81818181818182	16.1733105306243	10.0410413866314	2.33088142374681	-2.04246441468924	2.35395425513774	-2.20138550936603	6.30726249535838	0.087793224913804	2.17629703222553	1147.30515346737	15.0077072105783	11.7278117915654	11.7278117915654	10.6478670455408	7.05703644868505	7.05703644868505	5.69432384845516	5.69432384845516	4.35589328336043	4.35589328336043	3.44483070126904	3.44483070126904	-3.08	258879.378662059	11.5655932920942	3.56781285050473	1.19438097258294	124.08395457255	9.384673127209	5.69392799484846	0	0	11.814359458703	0	14.90586297215	0	0	0	11.6298185601586	31.1892054735371	22.4859927181589	16.5968529269295	9.58907436814364	39.1369100404814	0	14.7014617312153	0	6.92373719969062	0	53.3495098921636	0	0	5.31678860400633	0	0	0	21.199032585912	0	6.92373719969062	26.4099053463861	36.5286789139211	0	27.3225505817784	0	66.37	0	9.58907436814364	0	11.814359458703	11.2573794865455	32.8860020734754	0	4.40069460626179	43.4524161136118	10.3007671249535	0	1.77791383219955	0	27.9036358339632	4.20732662509448	4.7300888133031	-0.673047052154194	9.89925634605694	1.8080787037037	2.01341356449987	0	0.058823529411765	22	2	5	0	1	1	1	3	4	3	2	5	0	0	0	0	5	2.76582	83.2934	4.1249387366083
CHEMBL4446211	Cc1ccc2[nH]cc(CCNC(=S)N/N=C/c3ccccn3)c2c1	5.21668380469472	0.49833606282019	5.21668380469472	0.49833606282019	0.380453986113025	337.452	318.3	337.136116608	122	0	0.186467208900815	-0.360966356675616	0.360966356675616	0.186467208900815	1.33333333333333	2.25	3.08333333333333	32.0920470248627	10.084783671175	2.03525448584623	-2.06144294462353	2.19248858991003	-2.3296553012621	7.79775056412581	0.84068704325908	1.47749388877645	854.231440587588	16.7778101141225	13.4130414665435	14.2295380474712	11.7203466906123	7.7675767115046	8.17582500196846	5.49345782316198	5.90170611362584	3.65350528418879	3.88912994440372	2.45868489844197	2.61345159872741	-2.73	439450.550469788	16.139208072719	7.69770769336342	4.17096943006663	145.747643951756	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	17.6961856286202	55.3913520312068	29.8413684812198	11.9085285743838	0	34.4478358393878	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	65.6127205322383	0	0	10.7425800011167	0	0	12.2178734430467	27.8397509120671	6.42082162292601	6.92373719969062	16.8208309782425	53.8932970797355	0	10.9029249320811	0	65.1	0	0	0	0	5.11243688472476	24.1762067413033	16.5131271978588	12.4114441511484	18.1991012053848	57.1316265454394	12.2178734430467	0	5.21668380469472	7.45031848059841	8.99592546995817	7.28241028531897	0	12.0755702948508	6.29957862091361	2.84617971033198	0	0.166666666666667	24	3	5	0	0	0	1	2	3	3	3	6	5	0	0	0	3	2.91202	102.3071	6.03151705144607
CHEMBL3093029	Cc1ccc2c(c1)-c1cnc(n1C)OCCCCCCCCO2	6.05836262282691	0.682711167800454	6.05836262282691	0.682711167800454	0.71771477675569	314.429	288.221	314.199428072	124	0	0.295966484848241	-0.492886975263592	0.492886975263592	0.295966484848241	0.956521739130435	1.65217391304348	2.43478260869565	16.4946322531871	10.0800790085096	2.14384193633478	-2.1306169239274	2.32583252153688	-2.03653676062281	5.68259919219874	0.272631915988071	1.91884746381553	648.81432423577	16.070703332936	14.1771790981785	14.1771790981785	11.2540201954235	8.63854044445794	8.63854044445794	6.30288799081444	6.30288799081444	4.3839803581781	4.3839803581781	3.0035897153832	3.0035897153832	-1.97	250822.841051776	15.907916229638	7.53346846569427	3.86784773379649	137.997957663568	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	37.3131050518626	31.8981145824659	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	45.4486669372467	13.2137639290258	29.9593962686949	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	6.92373719969062	44.0883812292531	24.3959447769979	0	11.2573794865455	0	36.28	0	0	0	0	6.01046483958684	43.0622984947072	31.246737983401	0	17.8116152020816	30.1068169260227	9.4737259076001	13.9230772864701	0	4.43998063114135	0	3.34002650751659	0.930575869236584	7.00738851095994	9.07704664620159	3.61338681730727	2.00185106449987	0.526315789473684	23	0	4	0	1	1	1	1	2	4	0	4	0	0	0	0	3	4.50732	92.0730000000001	4.44369749923271
CHEMBL3978227	Cc1ccc2c(c1)/C(=C\c1nc3ccccc3n1C(C)C)C(=O)N2	12.4267939027463	-0.071331254724112	12.4267939027463	0.071331254724112	0.711283390819246	317.392	298.24	317.152812228	120	0	0.256002218465926	-0.321894881765392	0.321894881765392	0.256002218465926	1.16666666666667	1.95833333333333	2.75	16.1500254502897	10.0415136743386	2.24854564118562	-2.11032515909636	2.34101257794317	-2.06123387593932	6.34407419674783	-0.110328529735774	1.93729553959807	995.28665025953	16.8445705037617	13.9988279041704	13.9988279041704	11.5417138956582	8.1541851744501	8.1541851744501	6.4836419136141	6.4836419136141	4.37099205809123	4.37099205809123	3.28192204124252	3.28192204124252	-2.88	459405.723330073	14.695868584111	5.33811366676576	2.22478548229061	140.379486644567	9.88388825179769	5.82440449799993	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	23.7625526970818	51.1126999797522	17.2926785955285	16.6065059653018	4.79453718407182	34.2770920761707	0	9.55107816873857	0	26.8130524282198	5.31678860400633	59.4158769606252	0	0	5.31678860400633	5.68738627468356	0	0	15.4582578980901	4.79453718407182	6.92373719969062	36.8406227099231	42.4645694792313	0	22.6825260721357	0	46.92	0	4.79453718407182	0	11.9490205584995	5.57310453006927	33.67209519131	0	0	49.3979597172942	29.7977297196405	4.98397852094721	2.17004346182918	0	17.1605703577727	2.93313177122701	5.647204218107	0.739507747543462	14.3251931111951	1.90337962962963	6.28763636936256	0	0.2	24	1	4	0	1	1	2	1	3	3	1	4	2	0	0	0	4	4.41832	97.7977	4.85387196432176
CHEMBL3087462	Cc1ccc2c(c1)/C(=N/O)C(=O)N2CCCCCCC(=O)NO	12.307305272239	-0.381650877589314	12.307305272239	0.086404508607341	0.309338663471434	319.361	298.193	319.153206152	124	0	0.280528717931394	-0.410196981971331	0.410196981971331	0.280528717931394	1.26086956521739	2	2.69565217391304	16.4671191920474	10.0834300469156	2.33513871126743	-2.1626256786127	2.30064667177719	-2.30584667557144	6.53821656567579	-0.128841233835524	1.89072118140508	627.751404860892	16.8196264773794	13.0800424576157	13.0800424576157	11.0789173603195	7.66049050978648	7.66049050978648	5.62519400338618	5.62519400338618	3.90595977472722	3.90595977472722	2.71092922126302	2.71092922126302	-2.41	158005.022753794	16.9519605855129	7.7322036732494	3.86718645033033	134.099600153041	10.1071627556278	0	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	29.6271745327612	31.8981145824659	18.5290295205356	5.68738627468356	20.0035804176982	23.2134307361573	0	5.4800965981212	5.15571272675054	39.0278453143207	11.4446661367631	29.3260041887788	0	0	10.3800063289717	5.68738627468356	0	0	34.4853069169409	9.58907436814364	6.92373719969062	43.231011098024	23.3548139321354	0	0	0	102.23	0	9.58907436814364	0	17.5260444614737	24.9498511434616	30.5133026351586	0	10.3800063289717	25.1228384050754	5.15571272675054	10.4145060495546	0	0	24.8162634530034	20.6316131781301	4.12789046345885	-0.666133948480664	5.63397750274155	3.49304424436594	2.46334510678084	0	0.4375	23	3	7	0	1	1	1	0	1	5	3	7	7	0	0	0	2	1.97582	84.8697000000001	6.20760831050175
CHEMBL4519796	Cc1ccc2c(c1)/C(=N\O)C(=O)N2Cc1cn(CCCC(=O)NO)nn1	12.5080658335502	-0.462293754008671	12.5080658335502	0.005655296900337	0.393304374312335	358.358	340.214	358.138953056	136	0	0.280899235962151	-0.410196980688658	0.410196980688658	0.280899235962151	1.38461538461538	2.19230769230769	2.92307692307692	16.4671382532305	10.0850316291252	2.34580933827212	-2.14477559891825	2.30779612390084	-2.29294441729615	6.53761836798208	-0.128880531875261	1.71884219699516	875.374964518665	18.6814337969452	14.0848199509321	14.0848199509321	12.5284071031027	8.00075248848854	8.00075248848854	5.97199294761258	5.97199294761258	4.06766071130881	4.06766071130881	2.8207527800151	2.8207527800151	-3.27	969765.63331892	17.5497387425113	7.31462890937559	3.39829166134826	148.222145136624	10.1071627556278	5.69392799484846	5.7116850027707	5.90717972935151	5.90717972935151	0	19.4781303280661	5.4800965981212	0	5.09868180830104	21.998916382564	25.4772929595399	18.5290295205356	18.4289862522092	20.0035804176982	23.2134307361573	0	20.4739664372223	5.15571272675054	32.8548932573678	4.89990973085048	41.2167757552404	0	0	10.3800063289717	5.68738627468356	0	0	42.9344203501294	22.6785871799688	6.92373719969062	29.6624742240945	29.5516575037484	0	0	0	132.94	11.814359458703	14.7963273929209	0	18.6772630316093	29.9103437900676	5.563451491697	4.89990973085048	28.4914772418027	12.9901042681522	15.4677796307064	5.20725302477729	1.56709503863274	0	24.9829015556949	28.7916899336986	4.3379660862041	-0.862972578734664	5.47866943642762	2.33997748926338	2.53133970548004	0	0.3125	26	3	10	0	1	1	1	1	2	8	3	10	6	0	0	0	3	0.597219999999999	89.8777	6.30980391997149
CHEMBL2064241	Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1	12.4279940932292	-0.615109518491102	12.4279940932292	0.100295187583247	0.552757393909164	449.854	433.726	449.089081672	160	0	0.299340928603849	-0.302896990783498	0.302896990783498	0.299340928603849	0.84375	1.5	2.28125	35.4956920071279	10.0914895049887	2.36846284127517	-2.15903372357059	2.31798419377707	-2.32440713001046	6.52699007767092	-0.114545101689776	1.29959300543405	1331.60541757772	22.5681851428933	16.9097978402515	17.6657267862699	15.3294075958929	9.84869126259316	10.2266557356024	7.66136284587267	8.09779862634465	5.51920221809632	5.75429932088406	3.95067255965117	4.12277558360403	-3.85	25778398.8180674	20.0750258193876	7.38195418728858	3.17742275299448	186.717823113515	4.89990973085048	5.69392799484846	0	0	23.3808493514329	0	28.7598614022829	0	0	5.09868180830104	28.444143546046	37.2555725419987	11.5673897196539	41.7880319161993	19.1781487362873	46.3565617910325	0	14.9938698391011	0	20.0132500115158	16.3445758676135	70.0019617660635	0	0	9.79981946170096	11.3747725493671	0	11.6009398902325	44.9194755964466	22.6785871799688	6.92373719969062	31.9733568380831	42.5950459823827	5.02263331374133	0	0	105.47	23.3808493514329	19.1781487362873	0	25.1977207094347	27.6547853496539	5.563451491697	20.5479894653077	30.4623118454595	12.9901042681522	10.3120669039559	11.6009398902325	1.52720556535371	5.93475366166338	52.0210550833455	8.52025328961596	3.13216599291713	-2.34051557625501	10.0402743347881	1.64789829512052	2.46135379789518	0	0.181818181818182	32	0	9	0	2	2	2	1	3	7	0	10	5	0	0	0	5	2.19892	114.857	4.48678239993206
CHEMBL2064238	Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CCN2C(=O)C(=O)c3cc(F)ccc32)nn1	13.4207882693937	-0.745468210112594	13.4207882693937	0.042031789887407	0.567231204085778	433.399	417.271	433.118632212	160	0	0.299340928603849	-0.302895217140983	0.302895217140983	0.299340928603849	0.84375	1.5	2.28125	19.142148671549	10.0914894488404	2.36925149296234	-2.15832098473725	2.310871909084	-2.32441599075032	6.52406886812199	-0.114545203536875	1.29959300543405	1331.60541757772	22.5681851428933	16.9097978402515	16.9097978402515	15.3294075958929	9.84869126259316	9.84869126259316	7.66136284587267	7.66136284587267	5.51920221809632	5.51920221809632	3.95067255965117	3.95067255965117	-4.21	25778398.8180674	19.7357174179285	7.18771991147717	3.07522211389447	180.58009228956	4.89990973085048	11.5111488358944	0	0	23.3808493514329	0	28.7598614022829	4.39041504767482	0	5.09868180830104	16.8432036558135	37.2555725419987	6.54475640591258	41.7880319161993	23.5685637839621	34.7556219008	0	14.9938698391011	0	20.0132500115158	16.3445758676135	70.7965492933681	0	0	9.79981946170096	15.7651875970419	0	0	44.9194755964466	22.6785871799688	12.7409580407365	31.9733568380831	42.5950459823827	0	0	0	105.47	29.1980701924788	23.5685637839621	0	25.1977207094347	22.6321520359126	11.6298185601586	26.6143565337694	18.3295777085363	12.9901042681522	10.3120669039559	0	14.8999828608105	0	51.6701545215675	8.06094363245247	2.65083372081601	-3.22516207516889	8.8853553533066	1.60900940623163	2.28221591331748	0	0.181818181818182	32	0	9	0	2	2	2	1	3	7	0	10	5	0	0	0	5	1.68462	109.805	4.0695604052333
CHEMBL2064232	Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1	12.4134539067842	-0.589877004600163	12.4134539067842	0.11567308269599	0.585625638903801	415.409	398.273	415.128054024	154	0	0.299340928603849	-0.302898781935459	0.302898781935459	0.299340928603849	0.806451612903226	1.51612903225806	2.35483870967742	16.190912741711	10.0914895288567	2.36599944664747	-2.15735776255578	2.30806563592314	-2.32440140457703	6.52399460112139	-0.114545101152905	1.29889663809182	1278.41059368028	21.6979416548903	16.6091836364319	16.6091836364319	14.9355607457756	9.74902542356559	9.74902542356559	7.51704090113235	7.51704090113235	5.46465225538109	5.46465225538109	3.92618900722178	3.92618900722178	-4.14	18300233.3356873	18.8612818956599	6.97726761209259	3.01656186611495	176.414556886633	4.89990973085048	5.69392799484846	0	0	23.3808493514329	0	28.7598614022829	0	0	5.09868180830104	28.9759377927367	31.1892054735371	6.54475640591258	41.7880319161993	19.1781487362873	34.7556219008	0	14.9938698391011	0	20.0132500115158	16.3445758676135	71.0456955207838	0	0	9.79981946170096	11.3747725493671	0	0	44.9194755964466	22.6785871799688	6.92373719969062	31.9733568380831	48.6614130508444	0	0	0	105.47	23.3808493514329	19.1781487362873	0	13.0895128118252	34.7403599335221	5.563451491697	9.79981946170096	47.2768489175279	12.9901042681522	10.3120669039559	0	1.54806033215755	0	51.8874378798073	8.14481738683128	3.36853885291235	-2.18934044457622	12.1821398015127	1.66489417989418	2.56011867812756	0	0.181818181818182	31	0	9	0	2	2	2	1	3	7	0	9	5	0	0	0	5	1.54552	109.847	5.5185573714977
CHEMBL3735948	Cc1ccc2c(c1)C(O)(Cc1nnn[nH]1)C(=O)N2Cc1ccccc1	13.1195497921391	-1.68318747637944	13.1195497921391	0.000571775006299	0.753007956639795	335.367	318.231	335.138224784	126	0	0.263973310075592	-0.374836332142837	0.374836332142837	0.263973310075592	1.2	2	2.72	16.3055452714974	9.90378899914606	2.49939979183553	-2.21925191924495	2.42592616133657	-2.41499129245577	6.0653442751469	-0.135845757666951	1.76677537904551	910.480564646499	17.440946820939	13.6773319838538	13.6773319838538	12.0763353932646	7.99776354601403	7.99776354601403	6.28249041589337	6.28249041589337	4.48337797910763	4.48337797910763	3.25418501363233	3.25418501363233	-3.06	863039.816803842	15.4666792668081	5.78405391083055	2.5817533097171	143.85352554159	10.0064371256912	0	11.4254553089836	0	5.90717972935151	0	4.79453718407182	5.09868180830104	0	5.09868180830104	48.0280209709283	28.980325951159	5.563451491697	18.6529643035221	9.90106457891253	11.5945660040351	0	20.6241338079118	0	25.4903660395129	4.89990973085048	71.0456955207838	0	0	4.89990973085048	5.68738627468356	0	0	31.637840932104	23.3611660238941	6.92373719969062	22.5147589730909	48.5309365476929	0	0	0	95	5.60105081098369	9.90106457891253	0	12.3280013522775	17.9326123956095	16.8142892580776	0	4.89990973085048	55.4546737473835	20.6241338079118	0	0	0	14.738501984127	24.7306784946021	1.5894482893466	-0.001647875199462	15.3653300639139	0.000571775006299	2.32711726820358	0	0.222222222222222	25	2	7	0	1	1	2	1	3	5	2	7	4	0	0	0	4	1.48522	90.5895	4.93144310492764
CHEMBL3979245	Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(-c3cnc(C4CC4)o3)cc1)CCCO2	13.3981230984257	-3.70561053896867	13.3981230984257	0.247720196103133	0.632947004430379	410.495	388.319	410.130028184	150	0	0.263943863943264	-0.491311546728891	0.491311546728891	0.263943863943264	1.10344827586207	1.89655172413793	2.6551724137931	32.2334275855111	10.1726672678432	2.30041091873358	-2.2358788244177	2.40552083708055	-2.31212563386248	7.92441051769973	0.322414709553805	1.47174514347925	1147.81030639592	20.0098609216914	16.1673549719586	16.9838515528863	14.0200065191344	9.84596741283074	11.2860307416314	7.61176816884617	9.47407844487574	5.32323235004972	7.15066334822378	3.5632592659163	5.0688456905711	-2.8	8591723.84251967	18.2426735669488	6.91428571428571	3.39580195481493	169.736656062491	9.1540138908534	5.74951183328391	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	6.06636706846161	61.7270343480093	24.446935566697	23.3865952863273	17.5718108751823	15.7106774280911	0	4.98397852094721	0	36.9995915901478	17.4568543617217	60.1155884645673	0	17.0732107438553	9.04207894509628	5.68738627468356	5.74951183328391	0	26.5534138757016	10.0232911534076	6.92373719969062	36.6345463286623	57.9740474634155	0	11.3236989105714	0	72.64	10.0232911534076	8.41779698432894	0	4.89548347551778	42.6875115663548	29.8592701512719	4.30521599129623	30.4623118454595	25.1228384050754	4.98397852094721	9.1540138908534	39.8185880074778	0	4.58355965248325	0	2.39931927048724	2.47960579638053	12.4325505190554	4.58793284322356	2.82072111652757	-3.70561053896867	0.318181818181818	29	0	6	1	1	2	2	1	3	5	0	7	4	1	0	1	5	4.50522	109.7368	7.38721614328026
CHEMBL3978316	Cc1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1	13.3717507439283	-3.70170086398757	13.3717507439283	0.246858045687411	0.632947004430379	410.495	388.319	410.130028184	150	0	0.263943710266046	-0.491301411546549	0.491301411546549	0.263943710266046	1.10344827586207	1.89655172413793	2.6551724137931	32.2334275849997	10.1727445689766	2.2999027646582	-2.23409089441746	2.40544394111699	-2.31147694378779	7.9244077353148	0.322277040773612	1.46345759624294	1147.81030639592	20.0098609216914	16.1673549719586	16.9838515528863	14.0200065191344	9.84596741283074	11.2860307416314	7.61176816884617	9.47407844487574	5.32410241021782	7.15153340839188	3.56189202107702	5.07563188000736	-2.8	8571097.72019313	18.2426735669488	6.91428571428571	3.39580195481493	169.736656062491	9.1540138908534	5.74951183328391	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	6.06636706846161	61.7270343480093	24.446935566697	23.3865952863273	17.5718108751823	15.7106774280911	0	4.98397852094721	0	36.9995915901478	17.4568543617217	60.1155884645673	0	17.0732107438553	9.04207894509628	5.68738627468356	5.74951183328391	0	26.5534138757016	10.0232911534076	6.92373719969062	36.6345463286623	57.9740474634155	0	11.3236989105714	0	72.64	10.0232911534076	8.41779698432894	0	4.89548347551778	42.6875115663548	29.8592701512719	4.30521599129623	30.4623118454595	25.1228384050754	4.98397852094721	9.1540138908534	39.7821956986729	0	4.58153995489349	0	2.43521857807152	2.48826696316358	12.402823193742	4.58759263396493	2.84073050814582	-3.70170086398757	0.318181818181818	29	0	6	1	1	2	2	1	3	5	0	7	4	1	0	1	5	4.50522	109.7368	6.61798295742513
CHEMBL534497	Cc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)ccc3nnn2c31.Cl	13.5531431572917	-0.221334272182605	13.5531431572917	0	0.140567146176603	595.103	563.855	594.214616532	218	0	0.260885565871295	-0.384331986291371	0.384331986291371	0.260885565871295	0.86046511627907	1.58139534883721	2.32558139534884	35.4530020196044	9.93855047182424	2.31720454645416	-2.27539951576602	2.303028290141	-2.41312581432833	6.24961909776364	0.060455677745524	3.29141868003025E-06	2040.99210196472	28.9570901999546	23.9625547875604	24.7790513684881	20.4187239933699	14.2666080545376	14.2666080545376	11.1151907318619	11.1151907318619	8.27169982788917	8.27169982788917	6.17592270862421	6.17592270862421	-4.6	5787730927.26774	28.5164178470556	11.2392727536653	4.74357047718909	253.368145921882	10.2166983348568	11.0334014352325	5.42879039190054	0	11.814359458703	0	19.2835212830659	4.51539789361562	0	17.505714969481	41.1086719296599	81.6869918652795	40.6762504988323	10.9029249320811	9.58907436814364	68.0037779052745	0	24.6272842592725	0	19.7653804455426	38.5434862103338	93.6437198041411	0	0	10.7455789959069	5.68738627468356	0	12.40703316118	69.668341324303	0	6.92373719969062	39.1210720890866	71.5245749371495	0	38.094999010708	0	99.91	0	14.3836115522155	0	29.6501830117835	46.926386564691	52.5670220652938	4.89990973085048	16.6481320305388	68.5687127985223	20.5287652388127	0	1.76055195574894	0	43.4020215209158	14.971738182034	5.15578653348605	-0.442668544365209	20.8023386526032	1.53869773731554	4.60447552096349	2.04039177463149	0.242424242424242	43	1	9	0	1	1	4	2	6	8	1	10	9	0	0	0	7	5.13722	171.9757	7.76955107862173
CHEMBL452644	Cc1ccc2ccccc2c1[C@H]1CC=CC(=O)O1	11.3851434555304	-0.251310941043084	11.3851434555304	0.158703703703704	0.708088378397726	238.286	224.174	238.099379688	90	0	0.330546019899196	-0.453971376919021	0.453971376919021	0.330546019899196	1.16666666666667	2	2.83333333333333	16.5435080337426	9.93230332089403	2.21182536458272	-2.22121918524146	2.33146449539845	-2.13732318614334	5.88205097018911	-0.14387075159361	2.18169860477484	640.587061045208	12.5351694270032	10.2197557848209	10.2197557848209	8.75402019542349	6.10916460602265	6.10916460602265	4.58087147195041	4.58087147195041	3.3731736863865	3.3731736863865	2.52422316461216	2.52422316461216	-2.09	19197.553768434	11.0264140075026	4.29731389316193	1.79783074986889	105.882353481449	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4742225176035	23.2596371203172	18.0602932214569	0	9.53140013787187	16.7417537168814	0	0	0	19.4485252103649	0	59.6771456078314	0	0	0	0	0	0	5.96930528795185	9.53140013787187	6.92373719969062	23.6516909940683	48.5502426244374	0	10.7724484289296	0	26.3	0	4.79453718407182	0	12.0732716757002	0	11.984273114623	22.4119200274605	0	18.2087542437571	31.1892054735371	4.73686295380005	5.43556594860166	0	11.3851434555304	2.35583522297808	2.2987037037037	-0.251310941043084	12.4038196019148	3.97548752834467	2.06342214663643	0	0.1875	18	0	2	0	1	1	2	0	2	2	0	2	1	0	0	0	3	3.69242	71.275	6.88605664769316
CHEMBL3290895	Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2c1	12.7130211220291	-1.08388631687243	12.7130211220291	0.271078987150416	0.587284487810017	427.551	406.383	427.102433532	150	0	0.323207466852065	-0.479913045436983	0.479913045436983	0.323207466852065	1.27586206896552	2.03448275862069	2.75862068965517	32.1811990691885	10.0620277816968	2.33392633871225	-2.29010582078083	2.3514706302761	-2.32887780025777	8.26386650840742	-0.139804626891411	1.78466280193006	1044.88822411591	20.543241116511	16.0512395769227	17.6842327387782	13.9187239933699	9.55723261139516	10.7819774827867	7.30666202974991	8.98242761894607	5.08774843276892	6.46552669386435	3.68009180543247	4.92606813585662	-2.45	4283170.96601078	19.8486678347806	8.11928112242813	4.13350939039892	178.129591230956	10.0064371256912	16.6831532693066	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	35.6095769525964	50.4613233806874	24.0391885179869	10.4218372315063	14.6956017629844	62.9735853120501	0	9.88388825179769	0	26.1862020684686	24.5341789485882	40.2975077711305	0	0	4.89990973085048	5.81786277783503	0	23.9797583924378	50.8217039672384	9.58907436814364	6.92373719969062	30.389367852172	29.1706047877365	0	16.9789450389149	0	73.74	12.5140616938644	9.58907436814364	0	10.2277138149105	4.90513651389005	70.4406414312288	6.42082162292601	6.07602010683388	19.0564713366138	17.0326438677737	22.3083793588346	0.271078987150416	6.36101183318445	32.5145461789537	10.057236811681	2.92715649438278	-0.583062851683883	8.20690717837855	5.25781991462578	3.48730545332724	0	0.333333333333333	29	1	6	0	2	2	1	1	2	6	1	8	4	0	2	2	4	3.81932	120.0588	4.87942606879415
CHEMBL4476739	Cc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1	13.2397234644887	-0.261195200302343	13.2397234644887	0.261195200302343	0.350386030712835	444.947	427.811	444.081159844	152	0	0.260805575839727	-0.297685532866677	0.297685532866677	0.260805575839727	1.03225806451613	1.80645161290323	2.58064516129032	35.4956922301746	10.0840578669006	2.19841860018814	-2.02596618026206	2.29181511622906	-2.11618241810215	7.21916218867716	0.102265390795667	1.54345632735582	1390.66708936065	21.3716682412572	16.541655339902	18.1140808668481	15.0636832835128	9.66274056682376	10.8572016207607	7.12271425847298	8.58979892087133	4.8616613650325	6.04723856756574	3.32381213470592	4.40889764458138	-3.48	21604060.38036	19.4815295421165	7.98096576219032	3.9517864937916	187.49612971707	0	5.69392799484846	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	59.3359281789369	48.8853911021573	16.7829283770514	21.4674584004659	4.79453718407182	44.1930846114435	0	14.7644632643934	0	6.92373719969062	5.31678860400633	95.1427846902877	0	16.944765761229	5.31678860400633	5.13155847983933	0	22.9377257681672	20.6716429937449	0	6.92373719969062	15.9214401674658	78.9932483931524	5.02263331374133	27.1613863953144	0	59.81	0	4.79453718407182	0	5.90717972935151	21.4115712801261	27.0309098921629	11.3367858779347	23.0113806436815	61.5210408158451	16.3671341934152	16.6996216985336	2.7442685348295	7.5013801417045	17.7799273248819	8.81821421351736	4.73607702591838	-0.261195200302343	23.0148042385961	1.7421391303435	2.03549570162214	0	0.041666666666667	31	1	5	0	0	0	3	2	5	5	1	7	4	0	0	0	5	6.36312	126.3202	4.83863199776503
CHEMBL4556082	Cc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2c1	13.4371337622117	-0.345358690055694	13.4371337622117	0.321959089191232	0.39066728222836	428.492	411.356	428.110710384	152	0	0.260805575894264	-0.297685532866591	0.297685532866591	0.260805575894264	1.03225806451613	1.80645161290323	2.58064516129032	32.133549356107	10.0819860450382	2.19902626436378	-2.02394448237337	2.28838079979388	-2.11635564554652	7.21915533030562	0.102264953142579	1.54345632735582	1390.66708936065	21.3716682412572	16.541655339902	17.3581519208297	15.0636832835128	9.66274056682376	10.4792371477515	7.12271425847298	8.15336314039935	4.8616613650325	5.79526225222625	3.32381213470592	4.28290948691164	-3.84	21604060.38036	19.1430153203228	7.77190373923569	3.82778341925229	181.358398893114	0	11.5111488358944	5.13155847983933	0	5.90717972935151	0	10.1113257880782	14.0561965037672	5.09868180830104	0	35.6022541517812	61.0181252390805	11.7602950633101	21.4674584004659	9.18495223174664	32.5921447212109	0	14.7644632643934	0	6.92373719969062	5.31678860400633	95.9373722175923	0	16.944765761229	5.31678860400633	9.52197352751415	0	11.3367858779347	20.6716429937449	0	12.7409580407365	15.9214401674658	78.9932483931524	0	27.1613863953144	0	59.81	0	9.18495223174664	0	11.7244005703974	21.9523894580818	21.4674584004659	23.469520014858	23.0113806436815	55.4546737473835	15.3994489332546	0	16.0936322353128	1.4213938886824	17.6997767733509	8.02508573915996	4.29827328302204	-0.667317779246926	21.4295688672594	1.68137524145461	2.01821175100486	0	0.041666666666667	31	1	5	0	0	0	3	2	5	5	1	7	4	0	0	0	5	5.84882	121.2682	4.68824613894425
CHEMBL4456054	Cc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)sc2c1	13.1988498362308	-0.229803476946334	13.1988498362308	0.229803476946334	0.412786153900611	410.502	392.358	410.120132196	146	0	0.260805575784954	-0.297685532866763	0.297685532866763	0.260805575784954	0.966666666666667	1.7	2.46666666666667	32.1335492553965	10.0850753498608	2.19604455896862	-2.01994401875636	2.2864318687263	-2.11607884849982	7.21915403626985	0.102265429161638	1.53956186677217	1339.93381337821	20.5014247532541	16.2410411360824	17.0575377170101	14.6698364333955	9.56307472779618	10.3795713087239	6.98184663742661	8.01249551935298	4.79122876291831	5.72482965011207	3.3120763742494	4.27117372645513	-3.77	15277343.4699636	18.2707551368497	7.57164423946946	3.48757306481755	177.192863490188	0	5.69392799484846	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	65.9340894940892	36.7526569652341	11.7602950633101	21.4674584004659	4.79453718407182	32.5921447212109	0	14.7644632643934	0	6.92373719969062	5.31678860400633	96.1865184450081	0	16.944765761229	5.31678860400633	5.13155847983933	0	11.3367858779347	20.6716429937449	0	6.92373719969062	15.9214401674658	85.059615461614	0	27.1613863953144	0	59.81	0	4.79453718407182	0	5.90717972935151	16.3889379663848	21.4674584004659	16.9002373696317	10.8786465067583	79.7201420212299	16.3671341934152	5.09868180830104	2.78467241255751	1.46902474267689	17.7449030997462	8.23977830445769	4.95790648324098	-0.229803476946334	25.5553515098348	1.76832252036617	2.04317773739942	0	0.041666666666667	30	1	5	0	0	0	3	2	5	5	1	6	4	0	0	0	5	5.70972	121.3102	4.80410034759077
CHEMBL2297074	Cc1ccc2nc(NCCBr)sc2c1	4.47791666666667	0.915480205971277	4.47791666666667	0.915480205971277	0.8651905111172	271.183	260.095	269.982631452	74	0	0.183319003006938	-0.360648675179381	0.360648675179381	0.183319003006938	1.5	2.35714285714286	3.14285714285714	79.9187296939175	10.2214698790211	2.01625811324549	-1.94612260531256	2.25811916760469	-2.00293995456592	9.08904536298043	1.22289255718829	2.31628659367125	438.61466079913	9.96625532625089	7.87969072891502	10.2821838489575	6.79202499788428	4.4643103901821	6.40227587885623	3.10595598534483	4.92960313682855	1.91465608950372	3.2870316061576	1.26162618081301	2.44947521739011	-0.61	2404.80319114399	9.92662468290031	4.27526595457482	2.06695593725105	95.4853150350294	5.31678860400633	0	5.13155847983933	0	0	0	0	4.98397852094721	0	0	33.3330968443457	24.6199228283108	11.874846052974	10.2166206340854	0	42.6149088898088	0	4.98397852094721	0	6.92373719969062	17.1916346569803	23.7625526970818	0	0	5.31678860400633	5.13155847983933	0	27.2667297758841	16.8588245739212	0	6.92373719969062	5.563451491697	18.1991012053848	0	10.2166206340854	0	24.92	0	0	0	0	0	22.5231052504296	10.2633714081661	11.3367858779347	0	51.3535494279783	0	1.25191893424036	5.08498800600487	4.47791666666667	5.21480363441673	2.36654071659528	0	6.33642243008315	0	3.01740961199294	0	0.3	14	1	2	0	0	0	1	1	2	3	1	4	3	0	0	0	2	3.41152	66.6407	4.38827669199266
CHEMBL2297080	Cc1ccc2nc(NCCCBr)sc2c1	4.51774092970522	0.976244094860166	4.51774092970522	0.976244094860166	0.682386886109977	285.21	272.106	283.998281516	80	0	0.183291670588879	-0.361458417841593	0.361458417841593	0.183291670588879	1.46666666666667	2.33333333333333	3.13333333333333	79.9187297093282	10.2214290353078	2.0189718861894	-1.97217663523479	2.25920260628502	-2.00179531098951	9.08887493634813	0.996456894903913	2.158606097398	452.784689359279	10.6733621074374	8.58679751010157	10.989290630144	7.29202499788428	4.9643103901821	6.90227587885623	3.4595093759381	5.28315652742182	2.13057228750427	3.66718312325266	1.36958427981328	2.63955097593764	-0.61	3932.84139612513	10.8929298874699	4.94411698461655	2.69465160975975	101.850257149426	5.31678860400633	0	5.13155847983933	0	0	0	0	4.98397852094721	0	0	33.3330968443457	31.0407444512369	11.874846052974	10.2166206340854	0	42.6149088898088	0	4.98397852094721	0	13.3445588226166	17.1916346569803	23.7625526970818	0	0	5.31678860400633	5.13155847983933	0	27.2667297758841	16.8588245739212	0	6.92373719969062	11.984273114623	18.1991012053848	0	10.2166206340854	0	24.92	0	0	0	0	0	28.9439268733556	10.2633714081661	11.3367858779347	0	51.3535494279783	0	1.26050205498866	5.13446436184667	4.51774092970522	5.38820331527673	2.37972260277568	0	6.36489851033006	1.1199930713026	3.0844751537744	0	0.363636363636364	15	1	2	0	0	0	1	1	2	3	1	4	4	0	0	0	2	3.80162	71.2577	4.27327279097343
CHEMBL4459752	Cc1ccc2nc(Nc3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)sc2c1	11.3234981403092	-3.72252468369643	11.3234981403092	0.042091124782254	0.458059641439108	412.5	396.372	412.077615752	142	0	0.237547704380267	-0.324124587752263	0.324124587752263	0.237547704380267	1	1.78571428571429	2.53571428571429	32.2331334482407	10.2214481756726	2.08396049838013	-2.07085689621001	2.28357905257109	-2.11406879178249	7.88761935667038	0.597583789678498	1.51930833560222	1252.81226530045	19.7254038713152	14.7481366402516	16.381129802107	13.364324546395	8.23905045260835	10.6018665114576	6.07507163458337	8.66714357397732	3.87351056235229	5.73634268295761	2.54044986394835	4.02685845071092	-3.08	2615548.78816037	18.291088907316	7.15068840685275	4.08532249448601	165.091896347652	10.6335772080127	5.81786277783503	5.13155847983933	15.9716304343941	0	0	0	23.5247277638313	4.98397852094721	0	17.4031529463964	54.9517581706189	11.8842298462966	15.1121041096031	8.41779698432894	54.1618444787721	0	14.9519355628416	5.13897373760794	11.8192206752084	10.6335772080127	60.291231611003	0	0	15.7725509456206	22.5851468133444	0	11.3367858779347	23.3697325471706	10.0232911534076	6.92373719969062	5.563451491697	59.6232635948237	0	10.2166206340854	0	122.89	10.0232911534076	8.41779698432894	0	4.89548347551778	17.4535883335051	15.3481791139247	17.6961856286202	35.7327306549326	19.0564713366138	31.6518798393159	5.13897373760794	23.7487096087188	1.54823225814009	13.1877232143961	12.0576838200548	2.75475846135445	0.95809754766104	13.8860080909325	1.61889608003695	2.04574893573509	-3.72252468369643	0.055555555555556	28	4	8	0	0	0	2	2	4	8	3	10	5	0	0	0	4	3.52932	110.7696	5.7851561519523
CHEMBL4434671	Cc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3C)sc2c1	11.3609751834681	-3.72814451840718	11.3609751834681	0.042873017786369	0.442931263968048	426.527	408.383	426.093265816	148	0	0.237547704380267	-0.324124311516802	0.324124311516802	0.237547704380267	1	1.75862068965517	2.48275862068966	32.2331335283017	10.2213398228235	2.10144560050438	-2.09361759179639	2.2938219873432	-2.11442302464331	7.88762040933015	0.597583061688732	1.5652001816262	1300.28603702034	20.5956473593183	15.670786371062	17.3037795329174	13.775008148918	8.65571711927502	11.0185331781243	6.53481230288652	9.12688424228046	4.17997441932862	6.04280653993395	2.67245281675198	4.15096687472366	-3.08	3876239.2178448	19.245734749746	7.3917237169087	4.34026460788625	171.456838462048	10.6335772080127	5.81786277783503	5.13155847983933	15.9716304343941	0	0	0	23.5247277638313	4.98397852094721	0	17.4031529463964	55.8091283018479	17.4476813379936	15.1121041096031	8.41779698432894	54.1618444787721	0	14.9519355628416	5.13897373760794	18.742957874899	10.6335772080127	59.7883160342384	0	0	15.7725509456206	22.5851468133444	0	11.3367858779347	23.3697325471706	10.0232911534076	13.8474743993812	11.126902983394	53.5568965263621	0	10.2166206340854	0	122.89	10.0232911534076	8.41779698432894	0	4.89548347551778	17.4535883335051	20.9116306056217	17.6961856286202	29.666363586471	25.9802085363045	31.6518798393159	5.13897373760794	23.8261202332074	1.5569359618438	13.4286902925854	12.1773367891395	3.63165329524965	1.01189384395734	12.1861939693344	1.70222941337029	3.95709071971937	-3.72814451840718	0.105263157894737	29	4	8	0	0	0	2	2	4	8	3	10	5	0	0	0	4	3.83774	115.5066	5.5670307091256
CHEMBL4528300	Cc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)sc2c1	14.1787899029115	-3.77773129526668	14.1787899029115	0.017126982213631	0.441346866411762	430.49	415.37	430.06819394	148	0	0.237547704380267	-0.3241217196957	0.3241217196957	0.237547704380267	1.06896551724138	1.82758620689655	2.55172413793103	32.233133570726	10.2214399522739	2.1169857924048	-2.08012394541986	2.29215893895088	-2.11452147785951	7.88762007832895	0.597549885466566	1.5652001816262	1305.9380097498	20.5956473593183	15.0487508440712	16.6817440059266	13.775008148918	8.34469935577963	10.7075154146289	6.19973723166201	8.79180917105595	3.95236985109006	5.81520197169538	2.5586505326327	4.03716459060438	-3.15	3876239.2178448	19.1788118487726	7.35129692158273	4.31266315109826	169.257431750578	10.6335772080127	0	16.7666420987203	15.9716304343941	0	0	0	27.9151428115061	4.98397852094721	0	17.4031529463964	48.8853911021573	5.68738627468356	21.3089476812162	12.8082120320038	54.1618444787721	0	14.9519355628416	5.13897373760794	11.8192206752084	10.6335772080127	60.0420853835873	0	0	15.7725509456206	26.9755618610192	0	11.3367858779347	23.3697325471706	10.0232911534076	12.7409580407365	5.563451491697	53.5568965263621	0	10.2166206340854	0	122.89	15.8405119944535	12.8082120320038	0	16.6616855343393	10.8189447545229	21.9769156973954	35.6022541517812	0	25.1228384050754	25.5855127708543	5.13897373760794	37.7991278231937	1.39026929517713	12.4520236259187	11.3540034558062	2.44179261143424	-0.523884172151668	11.5889717471122	1.03556274670362	1.98986416207254	-3.77773129526668	0.055555555555556	29	4	8	0	0	0	2	2	4	8	3	11	5	0	0	0	4	3.66842	110.7276	5.3045183235098
CHEMBL3815095	Cc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1	12.7504895767587	-3.18209568782752	12.7504895767587	0.055381551337019	0.448020217345292	469.523	446.339	469.141989836	172	0	0.245224782842811	-0.463393318656724	0.463393318656724	0.245224782842811	1.21212121212121	2.03030303030303	2.84848484848485	32.2278303497288	10.1186439341229	2.28963322641101	-2.30844546825354	2.29262148887333	-2.38251453596271	7.90209233186651	0.122032114696077	1.45185732446756	1410.67913206896	23.0014247532541	18.074842939037	18.8913395199647	15.8937799669876	10.6367705529414	12.4581377579873	8.12730435298616	10.3113678735787	5.71859286289116	7.2732270162735	4.01142451726063	5.39565312960939	-3.31	35135390.0706977	21.5312514148478	8.56114548370386	4.46044991963114	189.762711436953	14.0539236217039	17.6640459151163	9.8372531364175	11.377129672887	0	0	4.79453718407182	18.8275669023865	10.0853860466869	0	11.6298185601586	19.0564713366138	25.0737859264482	47.577675423065	17.5718108751823	38.7873001308814	0	9.96795704189442	5.10140752573972	19.0974124293634	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	0	56.6564849533565	26.7477913198903	6.92373719969062	22.3842824699395	38.7753598478888	0	10.969244356107	0	126.99	9.8372531364175	13.2123341684008	0	28.4462883780776	60.7685849842645	5.563451491697	12.4777635751744	12.1327341369232	17.8900139990027	20.4951559647445	9.1540138908534	35.4302244526	0	23.8127918401418	4.63015290969706	5.70428439609266	0.812444065310089	5.42267289176702	3.05727490896041	4.22891688992511	-3.18209568782752	0.363636363636364	33	1	10	0	2	2	1	2	3	10	1	11	4	0	1	1	5	1.64492	124.6965	4.42021640338319
CHEMBL3754017	Cc1cccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)c1	14.7225602395443	-0.602066097916567	14.7225602395443	0.042841450828395	0.346587059040558	438.462	419.31	438.149204068	162	0	0.273772778773328	-0.453453113237698	0.453453113237698	0.273772778773328	0.939393939393939	1.78787878787879	2.63636363636364	19.1422617050916	10.0376075708696	2.13112587983298	-2.10337362393891	2.30871367165166	-2.13431463683834	6.03109016812231	0.10175146475467	1.3372525178128	1478.44343014107	22.7858818036303	17.6717920135916	17.6717920135916	16.0636832835128	10.3064179315221	10.3064179315221	7.54966505076934	7.54966505076934	5.17382058298336	5.17382058298336	3.55839824327764	3.55839824327764	-4.52	54814806.6250638	20.3864403407023	8.54734569745679	4.2910691987513	188.65315579721	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	29.8289197655434	54.4488425938543	30.3442840579844	5.3862242144648	13.9218151855467	22.6279674392676	0	14.9519355628416	0	6.92373719969062	5.31678860400633	102.395168795508	0	22.6259266499618	10.0536515578064	10.0778013223584	11.4990236665678	0	20.8591152921931	0	12.7409580407365	16.0519166706173	85.320568467917	0	22.1603044186265	0	79.9	11.7244005703974	9.18495223174664	0	11.4434398281324	17.0840753287352	22.0765786895558	12.1327341369232	36.7896319202241	43.3219396104603	20.268724166848	4.73686295380005	20.4622216131003	0	24.0684929462303	3.43799190840989	4.17928950069666	-0.508450897511281	19.2806503915747	4.90338119832472	2.00975667250809	0	0.038461538461539	33	2	6	0	0	0	2	3	5	4	2	7	5	0	0	0	5	6.11702	124.9309	6.06550154875643
CHEMBL3753456	Cc1cccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c2)c1	12.7420839187501	-0.267281107474109	12.7420839187501	0.267281107474109	0.366618984949926	420.472	400.312	420.15862588	156	0	0.273771182063648	-0.456543499522267	0.456543499522267	0.273771182063648	0.90625	1.71875	2.5625	16.4809934346969	10.0376410894026	2.10380947979309	-2.09260863301012	2.28744325624826	-2.13097305104126	6.03087053062888	0.101753120573763	1.29919653148921	1407.0804287909	21.9156383156272	17.371177809772	17.371177809772	15.6529996809898	10.2007690283508	10.2007690283508	7.42884134308861	7.42884134308861	5.10415037977491	5.10415037977491	3.51184818200932	3.51184818200932	-4.45	38048948.5479348	19.5097599965843	8.35352105802842	4.06478690556244	184.487620394283	15.0376300787536	22.840128882184	0	0	5.90717972935151	0	9.77851570501903	4.98397852094721	0	0	29.8289197655434	66.5815767307775	24.2779169895228	5.3862242144648	9.53140013787187	22.6279674392676	0	14.9519355628416	0	6.92373719969062	5.31678860400633	102.644315022924	0	22.6259266499618	10.0536515578064	5.68738627468356	11.4990236665678	0	20.8591152921931	0	6.92373719969062	16.0519166706173	91.3869355363786	0	22.1603044186265	0	79.9	0	4.79453718407182	0	5.90717972935151	22.8803379360998	27.7237559103235	0	30.592788348611	61.6515173189966	26.3350912353096	4.73686295380005	5.98387433651898	0	24.301421186971	3.79975116766915	4.9514964144539	1.10907816336825	22.8057166431026	5.17238393830961	2.04294481627315	0	0.038461538461539	32	2	6	0	0	0	2	3	5	4	2	6	5	0	0	0	5	5.97792	124.9729	5.26201267366657
CHEMBL3422542	Cc1cccc(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1C	11.3805760713887	-0.875243409863945	11.3805760713887	0.14923069671063	0.55550735552538	412.658	368.306	412.334130648	168	0	0.080256255895242	-0.389871757742494	0.389871757742494	0.080256255895242	1.1	1.8	2.5	16.2862481461002	9.44775863851667	2.57235175601422	-2.61163370895782	2.62597299224624	-2.57298619081433	5.55817035036482	-0.171333472655904	1.7753165069175	785.828871278347	22.3720327201867	20.3856265436331	20.3856265436331	13.7850761487109	11.9873248155593	11.9873248155593	11.8672920394812	11.8672920394812	8.9694589217439	8.9694589217439	7.00890477880842	7.00890477880842	-1.12	2204569.1220216	23.5411754677978	8.09652029023626	4.55336790785308	184.347331801372	10.2130547896814	0	0	0	0	0	0	0	0	0	57.5431746410505	105.576026042526	0	11.2021016219674	10.2130547896814	6.07602010683388	0	0	22.6657930311163	104.614013380284	0	40.9654757873097	0	0	0	0	0	0	21.4151564116488	0	36.5132674304976	96.2547918340262	24.2751213122187	0	6.07602010683388	0	40.46	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	19.262464868778	35.952819343869	0	19.9234945062151	58.8938073106718	0	0	0	0	22.5316276193226	2.6701209402709	0.878069873648877	6.30266605302625	11.2904002865356	15.4937818938624	0	0.714285714285714	30	2	2	2	0	2	1	0	1	2	2	2	5	2	0	2	3	6.84144000000001	127.3846	5.45593195564972
CHEMBL4579204	Cc1cccc(/C=N/NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)n1	6.06824448042156	0.473867350438118	6.06824448042156	0.473867350438118	0.3642534440101	371.897	353.753	371.097144256	128	0	0.186467208906289	-0.360966356653272	0.360966356653272	0.186467208906289	1.36	2.24	3.08	35.495691893452	10.1170144232857	2.04098796210542	-2.06144019662787	2.219536085256	-2.32971261301935	7.79775278720859	0.840682160364683	1.48012203002625	918.725353915482	17.6480536021256	13.7136556703631	15.2860811973093	12.1141935407296	7.87730865727351	8.6635214207466	5.58355615386493	6.42824022480078	3.68214527314207	4.15286703614474	2.50076250065565	2.82763222489396	-2.44	611180.123036915	17.3852076945114	8.09191054109765	4.7756817699702	156.050910178638	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	17.6673069586941	61.4577190996684	34.3610862181965	11.9085285743838	0	46.0487757296203	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	64.568986777518	0	0	10.7425800011167	0	0	23.8188133332792	27.8397509120671	6.42082162292601	6.92373719969062	16.9513074813939	47.6964535081225	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	33.7342358584453	5.563451491697	6.21460057953532	49.5187831820734	25.8119445687509	23.8188133332792	0	11.2896016390257	7.57987338167346	9.57579523938101	6.80252755802127	0	11.5924480810984	4.46692976173992	2.63726878350461	0	0.166666666666667	25	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.56542	107.3171	5.96257350205938
CHEMBL1927747	Cc1cccc(C(=O)Nc2c(NC(=O)CCl)ccc3c2C(=O)c2ccccc2C3=O)c1	13.3117229973265	-0.511429358780549	13.3117229973265	0.03895880574452	0.472559842646781	432.863	415.727	432.087684704	154	0	0.255244622835742	-0.32321967461763	0.32321967461763	0.255244622835742	0.838709677419355	1.54838709677419	2.2258064516129	35.4956640472057	9.8246769912948	2.33121235900337	-2.22614102173982	2.3664507964432	-2.25480372883137	6.32479262488355	-0.113473886820059	1.86843380969652	1266.18417734291	22.1205913857006	16.4915671079475	17.2474960539659	14.9010859031649	9.49671229019193	10.0312347740168	7.11992650384607	7.3871877457585	5.00759634536698	5.25033591144119	3.57622106467122	3.64303637514933	-3.77	10495119.8537142	20.5006640204348	8.16168099627281	3.7327531861708	182.778492058748	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	41.9616539024667	31.1892054735371	22.253805966788	16.9382240410641	19.1781487362873	46.3565617910325	0	0	0	6.92373719969062	16.513580652983	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	29.2608527964032	4.79453718407182	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	92.34	17.5976044050679	19.1781487362873	0	39.7283754157934	11.126902983394	5.563451491697	12.1327341369232	42.4645694792313	12.9901042681522	10.6335772080127	11.6009398902325	0	5.61500575511638	51.2200586671937	5.31239630574452	2.25613475936152	-2.03115873195178	16.3850932020854	0	1.85358115356131	0	0.083333333333333	31	2	6	1	0	1	3	0	3	4	2	7	4	0	0	0	4	4.20002	118.2309	5.42136079003193
CHEMBL2391411	Cc1cccc(C(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1	12.7142778407659	-0.203557282480893	12.7142778407659	0.139402347358697	0.460018507288761	376.441	360.313	376.099396752	134	0	0.255185857846568	-0.506109816969316	0.506109816969316	0.255185857846568	1.11111111111111	1.92592592592593	2.66666666666667	32.1665993547472	10.0680170771031	2.15530102040358	-2.13244912747747	2.41144974621629	-2.12016221244113	7.98889593573048	0.102206668094851	1.76530713810817	1126.25195924767	18.8027541405048	14.4316400593239	15.2481366402516	13.1141935407296	8.27565835186523	9.09215493279295	6.03274490393088	7.06339378585725	4.10919211739375	5.03035112972869	2.84400180644362	3.63390771532578	-3.32	2378023.58292608	17.1118178242213	7.12506244860115	3.49504350849155	159.202778304679	10.423315998847	12.0768319080484	5.15643648182071	0	5.90717972935151	0	9.89321899237286	4.98397852094721	5.09868180830104	0	41.9616539024667	36.8847233544666	16.3358999206266	10.5828697502013	9.90106457891253	34.1288993823558	0	15.1813421375493	0	16.9756571570291	5.31678860400633	72.0515266743131	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	11.7618849493911	26.1950492617415	0	6.92373719969062	15.9214401674658	70.9765436482575	0	10.7724484289296	0	90.9	0	9.90106457891253	0	11.6566915626354	26.6889819381838	10.9496757061618	18.0892050241557	12.1327341369232	49.3883066789219	20.4981307415556	0	0	1.24476615646258	17.366773615961	22.1766348375045	2.2160123147055	-0.064154935122196	16.5463517335608	1.40362273767532	1.94332687258588	0	0.05	27	3	6	0	0	0	3	1	4	5	3	7	4	0	0	0	4	4.37542	105.2507	4.22519116968929
CHEMBL3422546	Cc1cccc(C)c1/C=C/[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	11.3864346572472	-0.876696546674225	11.3864346572472	0.148710936822183	0.55550735552538	412.658	368.306	412.334130648	168	0	0.080256417550775	-0.389871757742494	0.389871757742494	0.080256417550775	1.06666666666667	1.7	2.33333333333333	16.2862485672609	9.447758378224	2.57236524007474	-2.61163385278392	2.62599067905845	-2.57298642157325	5.57811009311948	-0.171333329304543	1.78567342565672	765.578871278347	22.3720327201867	20.3856265436331	20.3856265436331	13.7850761487109	11.9873248155593	11.9873248155593	11.8836380747068	11.8836380747068	8.85216914773458	8.85216914773458	7.13835627985965	7.13835627985965	-1.12	2151223.30983401	23.5411754677978	8.09652029023626	4.55336790785308	184.347331801372	10.2130547896814	0	0	0	0	0	0	0	0	0	57.5431746410505	105.576026042526	0	11.2021016219674	10.2130547896814	6.07602010683388	0	0	22.6657930311163	104.614013380284	0	40.9654757873097	0	0	0	0	0	0	21.4151564116488	0	36.5132674304976	96.2547918340262	24.2751213122187	0	6.07602010683388	0	40.46	11.2021016219674	10.2130547896814	0	11.3328965155582	17.7537181384842	19.262464868778	35.952819343869	0	19.9234945062151	58.8938073106718	0	0	0	0	22.5590753964133	2.62852789724141	0.877297694789577	6.31242263530701	11.3137482767828	15.4755947661326	0	0.714285714285714	30	2	2	2	0	2	1	0	1	2	2	2	5	2	0	2	3	6.84144000000001	127.3846	6.55595520408192
CHEMBL3621830	Cc1cccc(C)c1Sc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O	13.1513504661124	-0.160627572016461	13.1513504661124	0.135689300411522	0.404334502927315	402.5	388.388	402.049669688	136	0	0.196315858762586	-0.288560571877611	0.288560571877611	0.196315858762586	0.785714285714286	1.42857142857143	2.14285714285714	32.1666446043878	9.83265429623219	2.33076260958806	-2.18598825939793	2.40717446328299	-2.21010035938113	7.99306975557459	0.097979882169794	1.75702754160958	1287.1383114168	19.4134846045141	15.1462225063724	16.7792156682278	13.5585506480638	8.77757602233334	10.3243693466013	6.78552802857325	8.36617455775215	5.01227848293996	6.9199143654319	3.62915481686232	5.34737573475304	-2.83	4514476.7035296	17.2807926075895	6.35958149345432	2.45059098773444	169.489186803065	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	0	54.2264544286224	31.0407444512369	26.4813214261265	17.2916388368956	9.58907436814364	46.0899636225521	0	8.7470799628329	0	23.6384413504168	0	81.9116454978749	0	0	0	0	0	23.4900722945897	20.3135698555628	0	13.8474743993812	42.9697833183256	58.3219034987284	0	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	33.2872074020205	32.6460572796281	0	36.0273532232376	12.1327341369232	34.7272884991374	0	8.82500220458554	2.63951404635928	28.2513449897865	0	5.18573670247101	-0.296316872427983	14.9321026635835	0	4.12928293230873	0	0.090909090909091	28	0	4	1	0	1	3	1	4	6	0	6	2	0	0	0	5	5.23474	110.761	5.17134010346468
CHEMBL4076077	Cc1cccc(COc2ccc3cc(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)c(=O)oc3c2)c1	12.774829817721	-0.742557242915773	12.774829817721	0.099650999773065	0.180152311523836	533.584	506.368	533.195070964	200	0	0.348707346206409	-0.488772261286373	0.488772261286373	0.348707346206409	0.85	1.65	2.425	16.4779368619681	10.1059645155457	2.14607863720836	-2.09436135563516	2.21982054390184	-2.27429429674913	6.0532907132886	0.094599089924241	1.20371099580863	1759.50562252221	28.0619026855692	21.770409590916	21.770409590916	19.3513769837475	12.6482241325447	12.6482241325447	9.34586822484642	9.34586822484642	6.31823255308895	6.31823255308895	4.16508334328764	4.16508334328764	-5.37	1088042012.398	26.2456183882495	11.5702540520204	6.18847113075352	229.951604259283	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	54.0943880393899	60.5152096623159	23.560799180536	11.3747725493671	18.743088258997	34.1583763641772	0	5.31678860400633	0	20.0753755701161	11.0504560811685	135.299254057021	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	0	11.814359458703	13.1516383704255	6.92373719969062	37.4063318266286	106.273561216511	0	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	18.0153876269611	40.263862194968	16.690354475091	6.06636706846161	66.7300377530777	31.1892054735371	10.6335772080127	14.8876813680156	11.2736919210848	0	37.879463929585	6.10121401216179	9.74188677672112	-0.304169636996076	28.4154552776707	0	2.5591243864394	0	0.09375	40	4	8	0	0	0	4	1	5	6	3	8	8	0	0	0	5	5.44492	154.4148	4.65325594539515
CHEMBL2430957	Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4cc([N+](=O)[O-])ccc4Cl)cc3)ncnc12	12.1904248707749	-0.516838491340016	12.1904248707749	0.097733745058166	0.171291563993871	471.9	453.756	471.098583736	168	0	0.269628777651642	-0.43825637709268	0.43825637709268	0.269628777651642	1.02941176470588	1.79411764705882	2.55882352941176	35.4956923194756	10.1260003009763	2.08714571137946	-2.08177833737675	2.2801601000052	-1.92404743031483	6.31831153133658	-0.384446248229389	1.43041744916016	1446.65709282286	24.0787750224437	18.0128524592089	18.7687814052274	16.4018872409643	10.2285064342755	10.6064709072847	7.35295849942626	7.76015862616687	4.98222482393151	5.32643087183724	3.2296829305076	3.41022556073634	-4.36	46808062.8022721	22.8204354094579	10.0584719128892	5.33443090760995	199.708307926196	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	5.68738627468356	0	14.9088554528374	9.96795704189442	0	0	41.9424282709128	66.1076202691297	17.1553674506645	15.8262359808987	14.4547111866895	46.1265362570298	0	9.96795704189442	0	6.92373719969062	0	110.970337030646	0	11.6295001697193	4.73686295380005	5.68738627468356	11.6295001697193	11.6009398902325	20.674513037077	4.79453718407182	17.0380554684562	16.690354475091	79.1430309730484	5.02263331374133	23.0549651457488	0	95.22	4.92331104881767	14.9088554528374	0	11.4706312210485	22.2155849751576	22.029827915475	42.754481600651	18.2087542437571	37.2555725419987	9.96795704189442	16.3378028440326	5.93867847790352	6.04703457248331	31.1379702298567	12.0514481590783	2.97092865538686	0.785216063275955	17.0708683615295	7.29447391132227	1.98115934694139	0	0.038461538461539	34	0	7	0	0	0	3	1	4	6	0	8	7	0	0	0	4	6.58782	131.9724	5.5543957967264
CHEMBL2430953	Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(Cl)cc4)cc3)ncnc12	12.0781546025854	-0.098979878011784	12.0781546025854	0.098979878011784	0.322522204079623	426.903	407.751	426.113505528	152	0	0.229681140537254	-0.43825637709268	0.43825637709268	0.229681140537254	0.870967741935484	1.51612903225806	2.19354838709677	35.4956919054652	10.131950975745	2.07161915514936	-2.08176004782389	2.27724305364954	-1.92373820454944	6.30134667768256	-0.109842361903692	1.41978625466667	1277.307184553	21.631181265251	16.8264925519709	17.5824214979893	15.0805200359184	9.72308459818874	10.101049071198	6.94158404893678	7.37801982940877	4.67472094415796	4.92669725949745	3.03758809970078	3.16357625737052	-3.76	13250643.4992287	20.5102611908961	9.36903179522498	5.24070483201504	185.055332203697	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	60.1511825146699	66.0979672307574	5.02263331374133	10.9029249320811	9.53140013787187	40.4391499823463	0	9.96795704189442	0	6.92373719969062	0	106.922385830342	0	11.6295001697193	4.73686295380005	0	11.6295001697193	11.6009398902325	15.7512019882594	4.79453718407182	6.92373719969062	16.690354475091	85.20939804151	5.02263331374133	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	16.6521334834606	27.593279407172	18.4793602884323	24.284774350591	61.5210408158451	9.96795704189442	16.3378028440326	5.96044999935453	5.86282860000911	20.6793014802679	1.53088459474073	3.75121193901047	1.07428253608254	20.6598936717621	8.08611979377353	2.00613849611022	0	0.038461538461539	31	0	4	0	0	0	3	1	4	4	0	5	6	0	0	0	4	6.67962	125.318	5.05601112492623
CHEMBL2430955	Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)ncnc12	12.1463707779444	-0.153547779246352	12.1463707779444	0.153547779246352	0.282195833772536	461.348	443.204	460.074533176	158	0	0.229681140537254	-0.43825637709268	0.43825637709268	0.229681140537254	0.9375	1.71875	2.5	35.496836599341	10.131224904868	2.07285593920739	-2.08178141853446	2.27921189897969	-1.92378845630906	6.35160130427313	-0.109842246809078	1.42696470362576	1346.04944911124	22.5014247532541	17.1271067557905	18.6389646478274	15.4912036384414	9.82873350136002	10.5846624473785	7.05586771483004	7.89950362204264	4.75432164821643	5.31674558635816	3.09392068908793	3.56540869675488	-3.47	18944807.1587449	21.7503501535849	9.77181690757307	5.22456493787702	195.358598430578	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	59.609735229607	72.1739873375913	10.0452666274827	10.9029249320811	9.53140013787187	52.0400898725788	0	9.96795704189442	0	6.92373719969062	0	105.878652075622	0	11.6295001697193	4.73686295380005	0	11.6295001697193	23.201879780465	15.7512019882594	4.79453718407182	6.92373719969062	16.690354475091	79.1430309730484	10.0452666274827	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	21.6747667972019	27.593279407172	18.4793602884323	30.3511414190526	49.3883066789219	9.96795704189442	27.9387427342651	5.95914877209177	11.9974683627167	20.7417374725025	1.89926240533302	3.52274700935972	0.994994878401611	18.4119256669017	7.86082819796854	2.00077612361341	0	0.038461538461539	32	0	4	0	0	0	3	1	4	4	0	6	6	0	0	0	4	7.33302	130.328	4.81701503299642
CHEMBL2430968	Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(F)cc4)cc3)ncnc12	12.9120419116619	-0.306655799402065	12.9120419116619	0.159743766900673	0.357028922229046	410.448	391.296	410.143056068	152	0	0.229681140537254	-0.43825637709268	0.43825637709268	0.229681140537254	0.870967741935484	1.51612903225806	2.19354838709677	19.1421451919742	10.1314107191952	2.07168084024626	-2.0817585806796	2.27700990809494	-1.92375428924241	6.03987269695782	-0.109842771123146	1.41978625466667	1277.307184553	21.631181265251	16.8264925519709	16.8264925519709	15.0805200359184	9.72308459818874	9.72308459818874	6.94158404893678	6.94158404893678	4.67472094415796	4.67472094415796	3.03758809970078	3.03758809970078	-4.12	13250643.4992287	20.1649255119541	9.13380379106539	5.0836745849475	178.917601379741	4.73686295380005	17.8940527490943	5.78324494636494	5.87998833643537	0	0	4.79453718407182	14.3583720895692	0	0	48.5502426244374	66.0979672307574	0	10.9029249320811	13.9218151855467	28.8382100921137	0	9.96795704189442	0	6.92373719969062	0	107.716973357647	0	11.6295001697193	4.73686295380005	4.39041504767482	11.6295001697193	0	15.7512019882594	4.79453718407182	12.7409580407365	16.690354475091	85.20939804151	0	23.0549651457488	0	52.08	0	9.18495223174664	0	11.6004657874108	11.6295001697193	27.593279407172	30.6120944253555	24.284774350591	49.3883066789219	9.96795704189442	4.73686295380005	18.8552079603991	0	20.6070615979951	0.851861808983243	3.54074151697798	0.671830605728096	19.1770528192881	7.79982741674042	1.996416273888	0	0.038461538461539	31	0	4	0	0	0	3	1	4	4	0	5	6	0	0	0	4	6.16532	120.266	5.1331221856625
CHEMBL3290893	Cc1cccc2cc(/C=C3\SC(=S)NC3=O)c(N3CCCCC3)nc12	12.0726044553624	-0.121358024691358	12.0726044553624	0.121358024691358	0.63976334132463	369.515	350.363	369.096954228	128	0	0.26306502723968	-0.356105986731547	0.356105986731547	0.26306502723968	1.28	2.08	2.8	32.1811974774803	10.0561305397761	2.23717244019969	-2.29122550974535	2.32271729900709	-2.30452327877017	8.26451745006485	-0.114655469677871	1.86597382580159	900.922501968151	17.3885405781318	14.0414573142724	15.6744504761278	12.1141935407296	8.51848998044688	9.74323485183847	6.44777465401904	8.16664016200894	4.64010910687003	5.80278839701204	3.38087404269623	4.41599509398129	-1.92	783291.178748093	16.5431713651248	6.76622448979592	3.28234732810918	156.233979663327	10.2166983348568	10.138396863394	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	0	42.1788595978226	43.8920407354611	24.0391885179869	10.4218372315063	4.79453718407182	57.0042800240983	0	10.3007671249535	0	26.1862020684686	17.9894225426756	40.2975077711305	0	0	10.2166983348568	5.81786277783503	0	23.9797583924378	28.3012051476828	4.79453718407182	6.92373719969062	30.389367852172	29.1706047877365	0	16.9789450389149	0	45.23	0	4.79453718407182	0	5.90717972935151	9.22567059944902	35.3737520134382	36.5878013098661	0	12.1423871752955	35.3395367399323	17.2018519639939	0.514227135298564	6.42365072207334	20.0456644988242	3.78148413223314	3.19050513878391	0.851066389518771	8.34766748429808	5.56519554200876	4.11387229029455	0	0.31578947368421	25	1	4	0	2	2	1	1	2	5	1	6	2	0	2	2	4	4.02232	108.8527	4.59006687666871
CHEMBL3966044	Cc1ccccc1-c1ccc2ncnc(Nc3ccc(CC#N)cc3)c2c1	8.79942678861507	0.413198760163115	8.79942678861507	0.413198760163115	0.534044297260973	350.425	332.281	350.153146576	130	0	0.141205186841821	-0.339616698088628	0.339616698088628	0.141205186841821	0.962962962962963	1.77777777777778	2.55555555555556	15.0139197228998	9.99061251775413	2.07836852427209	-2.11027463491287	2.29611580251363	-1.9648066029325	5.93632826066378	1.21470504893327	1.7334332043792	1141.09426800755	18.6396174336883	14.9769507979619	14.9769507979619	13.2415147406675	8.78107629987894	8.78107629987894	6.42593934151192	6.42593934151192	4.59125680558279	4.59125680558279	3.15451016591614	3.15451016591614	-3.71	2171742.42439928	16.742043009757	7.26568599226734	3.48825932926975	157.70382023352	5.31678860400633	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	0	42.4645694792313	53.4430114403251	11.0736104891484	18.0067436533345	0	22.4081739845996	5.26189155473849	9.96795704189442	0	13.3445588226166	5.31678860400633	84.1842608112363	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	9.96795704189442	6.42082162292601	18.2548500672214	11.126902983394	73.0573578278423	0	22.029827915475	0	61.6	0	0	0	0	6.42082162292601	33.5350769679936	11.126902983394	6.32732007476454	36.3982024107697	58.6095395006917	5.26189155473849	0	0	8.83556754781547	13.1465646329503	6.3986313312807	0.767099421558747	24.5866215355556	1.98478313618472	2.11406572798781	0	0.086956521739131	27	1	4	0	0	0	3	1	4	4	1	4	4	0	0	0	4	5.4149	108.7527	4.42021640338319
CHEMBL2375420	Cc1ccccc1/C=C/C(=O)c1ccccc1O	11.9033215230537	-0.197821239606954	11.9033215230537	0.011049645166709	0.654959693980357	238.286	224.174	238.099379688	90	0	0.189070264148799	-0.507185303375189	0.507185303375189	0.189070264148799	1.05555555555556	1.72222222222222	2.44444444444444	16.2563246064587	10.0568224208999	2.05869721463419	-2.00169578097294	2.17180764988941	-1.93902042257377	6.08091865065827	0.104054009203209	2.22904975067208	597.550885125805	12.9578191578136	10.1289645778601	10.1289645778601	8.68154055035206	5.74311508388412	5.74311508388412	4.07132117782512	4.07132117782512	2.77223686424585	2.77223686424585	1.71103543891022	1.71103543891022	-2.35	14054.3943358316	12.1160516372228	5.3206723389325	2.66111994371499	106.214418603203	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	42.4742225176035	36.2593944268417	0	5.563451491697	9.90106457891253	11.8592650531988	0	0	0	6.92373719969062	0	71.2973111296178	0	5.74951183328391	0	0	5.74951183328391	0	10.8897723412056	0	6.92373719969062	21.4848916591628	54.6069566545268	0	6.07602010683388	0	37.3	0	9.90106457891253	0	11.5327567796488	5.563451491697	11.126902983394	12.1423871752955	24.2751213122187	31.1892054735371	0	0	0	0	11.9033215230537	9.57799555933484	2.43281362853784	-0.186771594440245	14.3642755836903	3.25148148148148	1.99021715167549	0	0.0625	18	1	2	0	0	0	2	0	2	2	1	2	3	0	0	0	2	3.59672	72.6503	4.71669933678479
CHEMBL3342654	Cc1ccccc1/C=C/[C@@]12C=CC3(OO1)C(C)(C)CCC[C@]3(C)O2	6.53154738284203	-0.93829223356009	6.53154738284203	0.024987622848599	0.567697178837175	326.436	300.228	326.188194692	128	0	0.240703208400264	-0.331151158154484	0.331151158154484	0.240703208400264	1	1.79166666666667	2.5	17.2521255126124	9.56777248116882	2.68208318730314	-2.63635980267291	2.60169029446727	-2.72528935257337	5.54757249309137	-0.540216217519768	1.71292098206037	719.548971587077	17.0541954749909	14.9648673684682	14.9648673684682	11.317408989254	8.83898750301649	8.83898750301649	8.21732909082329	8.21732909082329	6.16882409673744	6.16882409673744	4.6046147747372	4.6046147747372	-1.42	288941.491481831	16.0703648948767	5.0411644734273	2.08061332828986	143.778766314749	4.73686295380005	5.60105081098369	5.60105081098369	5.7871111525706	0	0	0	4.88757095325611	4.88757095325611	0	44.1889627800616	62.4649025720549	5.41499046939678	0	14.5120048603123	6.07602010683388	0	0	5.41499046939678	63.9466264420785	0	53.6204315777421	0	0	0	0	0	0	16.989212774538	14.5120048603123	12.3387276690874	51.1605794512439	42.4935285943481	0	6.07602010683388	0	27.69	11.3881619635543	0	0	11.0160412803805	0	24.825916360475	5.563451491697	0	24.284774350591	51.9797231493535	14.5120048603123	6.53154738284203	0	11.8370398715042	0	1.46015883774181	-0.93829223356009	8.27318888580455	11.4282909544927	8.74139963450818	0	0.523809523809524	24	0	3	1	3	4	1	0	1	3	0	3	2	1	1	2	5	4.96032000000001	94.1070000000001	4.69897000433602
CHEMBL1927746	Cc1ccccc1C(=O)Nc1c(NC(=O)CCl)ccc2c1C(=O)c1ccccc1C2=O	13.3245444993841	-0.51111814478878	13.3245444993841	0.039820956160242	0.472559842646781	432.863	415.727	432.087684704	154	0	0.25550438605708	-0.32321967461431	0.32321967461431	0.25550438605708	0.806451612903226	1.45161290322581	2.12903225806452	35.4956640472125	9.82455315951548	2.33199076334876	-2.22747639624334	2.36720094722393	-2.25645498183726	6.32502026703799	-0.113473941747273	1.88181191361912	1266.18417734291	22.1205913857006	16.4915671079475	17.2474960539659	14.9179226555705	9.50269535433564	10.0372178381605	7.0653681256478	7.33262936756023	5.11702738764195	5.35976695371616	3.61274892550615	3.67956423598426	-3.77	10750336.9590728	20.5006640204348	8.16168099627281	3.61918148776688	182.778492058748	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	42.4645694792313	30.6862898967724	22.253805966788	16.9382240410641	19.1781487362873	46.3565617910325	0	0	0	6.92373719969062	16.513580652983	94.0443796347981	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	29.2608527964032	4.79453718407182	6.92373719969062	47.7643205023974	60.6636706846161	0	0	0	92.34	17.5976044050679	19.1781487362873	0	39.7283754157934	11.126902983394	5.563451491697	12.1327341369232	49.3883066789219	6.06636706846161	10.6335772080127	11.6009398902325	0	5.6183709729513	51.3204104382715	5.32924146510456	2.14271720647923	-2.02141719509625	16.4336122335757	0	1.78817598982507	0	0.083333333333333	31	2	6	1	0	1	3	0	3	4	2	7	4	0	0	0	4	4.20002	118.2309	5.43533393574791
CHEMBL4069193	Cc1ccccc1COc1ccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc2c1	12.7792478406829	-0.742353862308352	12.7792478406829	0.099512493498195	0.180152311523836	533.584	506.368	533.195070964	200	0	0.348707346206409	-0.48876191597828	0.48876191597828	0.348707346206409	0.875	1.625	2.4	16.4779694582788	10.1048141545351	2.14671129058152	-2.09849166052703	2.22275991174793	-2.27429683745766	6.05329304789523	0.094599123852311	1.20775483691021	1759.50562252221	28.0619026855692	21.770409590916	21.770409590916	19.3682137361531	12.6542071966884	12.6542071966884	9.28329996401026	9.28329996401026	6.48583905341553	6.48583905341553	4.12960777947807	4.12960777947807	-5.37	1127291368.62119	26.2456183882495	11.5702540520204	6.02151616630823	229.951604259283	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	48.5309365476929	66.0786611540129	23.560799180536	11.3747725493671	18.743088258997	34.1583763641772	0	5.31678860400633	0	20.0753755701161	11.0504560811685	135.299254057021	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	0	11.814359458703	13.1516383704255	6.92373719969062	37.4063318266286	106.273561216511	0	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	18.0153876269611	40.263862194968	16.690354475091	6.06636706846161	66.7300377530777	31.1892054735371	10.6335772080127	14.8876813680156	11.3041368799325	0	37.8923127159911	6.10248145470686	9.75469138609016	-0.302439105348678	28.3520086793138	0	2.56347465598089	0	0.09375	40	4	8	0	0	0	4	1	5	6	3	8	8	0	0	0	5	5.44492	154.4148	4.17301866308801
CHEMBL4551094	Cc1ccccc1Nc1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12	12.7383081234106	-4.33008961791799	12.7383081234106	0.47250212585034	0.27611892537156	425.479	407.335	425.117353236	152	0	0.415909844904249	-0.339361466261821	0.415909844904249	0.339361466261821	0.866666666666667	1.56666666666667	2.3	32.1665552170273	10.1421997849677	2.29411064200225	-2.12346728641608	2.31329054649882	-2.0391857749892	7.97926027161386	-0.137136405613324	1.5926984942277	1174.3922684962	21.1396174336883	16.0718789119535	16.8883754928812	14.3979980512062	9.28379431435894	10.2693928740124	6.79521581774513	7.73771445860487	4.63004799674193	5.54849197295488	2.99367117027366	3.80062208346313	-3.06	6498599.53353926	20.2224580356438	8.35685303893318	4.56772361060532	175.930956786195	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	54.2264544286224	48.3824755253927	16.8264640958951	11.0801522093133	13.1712451430245	34.1700589339908	0	9.96795704189442	0	24.0093258057016	5.31678860400633	89.4867592966303	0	0	5.31678860400633	24.676494195543	0	11.7618849493911	9.96795704189442	11.9291521241903	6.92373719969062	16.690354475091	77.9528413033601	0	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	16.7271528664025	39.8499483270818	23.8946190863143	0	55.4546737473835	15.2847456459007	0	38.2149243702318	1.38716338078441	9.27357190098261	4.8507388759312	2.98499150004211	1.17140892732208	20.8441324452222	-4.33008961791799	2.01982488406824	0	0.130434782608696	30	1	3	0	0	0	3	1	4	4	1	7	5	0	0	0	4	6.99292	115.0047	4.43250310889578
CHEMBL4435624	Cc1cccnc1/C=N/NC(=S)NCCc1c[nH]c2ccc(Cl)cc12	6.06959986748379	0.47472950085384	6.06959986748379	0.47472950085384	0.3642534440101	371.897	353.753	371.097144256	128	0	0.186467210100321	-0.36096635664946	0.36096635664946	0.186467210100321	1.4	2.28	3.12	35.4956918934444	10.1170123111236	2.04182994687303	-2.06330617366054	2.21960282307833	-2.32991134473454	7.79775295159717	0.84065513049868	1.49042054020231	918.725353915482	17.6480536021256	13.7136556703631	15.2860811973093	12.1310302931352	7.87322561467588	8.65943837814897	5.58526291100284	6.42994698193869	3.81223011470866	4.28295187771133	2.49279234899982	2.81966207323812	-2.44	636789.470412654	17.3852076945114	8.09191054109765	4.55389716066482	156.050910178638	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	17.6673069586941	60.9548035229038	34.8640017949611	11.9085285743838	0	46.0487757296203	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	64.568986777518	0	0	10.7425800011167	0	0	23.8188133332792	27.8397509120671	6.42082162292601	6.92373719969062	16.8208309782425	47.8269300112739	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	33.6037593552939	5.563451491697	12.4114441511484	43.4524161136118	25.8119445687509	23.8188133332792	0	11.2980169488225	7.48571596196658	9.5997637456877	6.95303289268765	0	9.70756678879197	6.21799187806424	2.68235622842381	0	0.166666666666667	25	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.56542	107.3171	6.79588001734408
CHEMBL4465939	Cc1ccnc(/C=N/NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)c1	6.06824448042156	0.473867350438118	6.06824448042156	0.473867350438118	0.3642534440101	371.897	353.753	371.097144256	128	0	0.186467208905356	-0.360966356653273	0.360966356653273	0.186467208905356	1.36	2.24	3.08	35.4956918934375	10.1170139217877	2.04098906725276	-2.0613799597254	2.21955918238007	-2.32968959314224	7.797752811853	0.840708924927355	1.48012203002625	918.725353915482	17.6480536021256	13.7136556703631	15.2860811973093	12.1141935407296	7.86724255053217	8.65345531400526	5.63777976790229	6.48246383883814	3.70886777212768	4.17958953513035	2.49487945268802	2.82174917692632	-2.44	611180.123036915	17.3852076945114	8.09191054109765	4.7756817699702	156.050910178638	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	11.6009398902325	67.0211705913654	34.8640017949611	11.9085285743838	0	46.0487757296203	0	20.7105370430111	5.10140752573972	13.3445588226166	6.54475640591258	64.568986777518	0	0	10.7425800011167	0	0	23.8188133332792	27.8397509120671	6.42082162292601	6.92373719969062	16.8208309782425	47.8269300112739	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	33.6037593552939	5.563451491697	12.4114441511484	43.4524161136118	25.8119445687509	23.8188133332792	0	11.2896016390257	7.44626227056235	9.57579523938101	6.99002755802127	0	9.71674009530502	6.21763774753334	2.70837989461573	0	0.166666666666667	25	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.56542	107.3171	6.72124639904717
CHEMBL445482	Cc1ccsc1/C=C/C(=O)/C=C/c1sccc1C	11.6916893424036	0.023703703703704	11.6916893424036	0.023703703703704	0.737099490187206	274.41	260.298	274.048607068	92	0	0.178236038731299	-0.289963736186789	0.289963736186789	0.178236038731299	0.944444444444444	1.38888888888889	1.72222222222222	32.1346518124427	10.2009139428918	1.97118891588118	-1.89339360483947	2.18113408102328	-1.83911950528368	7.10920727982389	-0.109837612093038	2.01466755294034	547.29712789325	12.9578191578136	10.3435470249086	11.9765401867641	8.66470379794645	5.64916109738904	7.40846671989883	4.00476365844031	5.90015204443805	2.60136544739191	4.56968036655044	1.4815890963076	3.1202231451341	-1.45	17768.6469319854	12.9928535482667	5.93573572964421	3.2773993148101	115.106134702835	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	22.6735717558695	0	72.1713174879658	9.7542943874026	0	4.79453718407182	40.6088569159022	0	0	0	13.8474743993812	0	55.9260972623194	0	0	0	0	0	22.6735717558695	5.78324494636494	4.79453718407182	13.8474743993812	20.8811973707966	35.0448998915228	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	9.7542943874026	11.126902983394	34.8256119695372	36.7596401539808	12.1327341369232	0	0	3.29752083858235	13.9769748362308	4.06414882002184	2.42061266481901	0.023703703703704	4.11044511631813	7.01235260770975	4.09424141261443	0	0.133333333333333	18	0	1	0	0	0	0	2	2	3	0	3	4	0	0	0	2	4.72214	81.1870000000001	3.86012091359876
CHEMBL4289006	Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1	12.3091856039867	-0.377499841144051	12.3091856039867	0.037781863926357	0.146358627902909	545.688	506.376	545.311438108	212	0	0.242828618149209	-0.368964715456725	0.368964715456725	0.242828618149209	0.85	1.475	2.125	16.4669513512722	10.0757884597997	2.14204367584795	-2.33643548510932	2.25684948226568	-2.43980816105368	5.90529624168772	-0.128889627176213	1.28377626023746	1257.29890865012	28.321415709563	23.3197847929996	23.3197847929996	19.4062185386139	13.8851221544014	13.8851221544014	10.2621465957644	10.2621465957644	7.08805278346769	7.08805278346769	4.65931838661332	4.65931838661332	-4.02	904752507.819068	28.9745766875752	14.3893987046972	8.48985073507812	235.328816284534	20.4333966697136	0	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	24.9743773827752	68.7747063306865	67.8431227568631	5.69392799484846	14.7963273929209	34.8248575637402	0	20.3479633708661	0	45.4486669372467	48.7601845451906	60.291231611003	0	11.2573794865455	21.0135835369843	23.0104981050372	0	0	65.1161768625527	9.58907436814364	6.92373719969062	44.0883812292531	54.727780119306	0	11.2573794865455	0	122.72	0	9.58907436814364	0	11.814359458703	25.2108041497645	73.6370940200379	5.68738627468356	5.4800965981212	37.3860490451501	56.7305154471845	10.1912315457245	0	0	37.3027834872403	14.757314509749	7.25558050028345	0.114640916525961	16.0494257683472	5.66765075854564	6.19446867567486	2.15813538363361	0.4	40	4	10	0	1	1	2	1	3	8	4	10	12	0	1	1	4	4.73192	157.9006	5.98296666070122
CHEMBL4281785	Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1	12.2925304793329	-0.379406744497108	12.2925304793329	0.041488132521822	0.148526664240228	532.645000000001	496.357	532.279803632	206	0	0.242828618149209	-0.377777819976326	0.377777819976326	0.242828618149209	0.897435897435897	1.53846153846154	2.20512820512821	16.4781663500277	10.0757950370607	2.11868765602509	-2.28461047775016	2.25615399053738	-2.35608255616677	5.90528473577058	-0.128889707283912	1.28561263549983	1227.53011481899	27.4511722215599	22.2808194879635	22.2808194879635	19.0123716884966	13.3828032960574	13.3828032960574	9.5712431061766	9.5712431061766	6.59586074238077	6.59586074238077	4.41622033054437	4.41622033054437	-4.02	639585685.075479	27.9999098719123	14.2208322958672	8.48968979541024	228.317585729441	20.2703498926632	0	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	24.9743773827752	61.7270343480093	54.7536099450379	18.9076919238743	19.533190346721	34.8248575637402	0	15.4480536400156	0	45.4486669372467	41.8367636797141	60.291231611003	0	11.2573794865455	21.0135835369843	23.0104981050372	0	0	53.2928462662257	14.3259373219437	6.92373719969062	44.0883812292531	54.727780119306	0	11.2573794865455	0	128.71	0	9.58907436814364	0	11.814359458703	25.2108041497645	73.7613451372386	5.68738627468356	11.6769401697343	43.3219396104603	32.6501995967336	14.9280944995245	5.43366287707844	0	34.7977987436207	14.7199028159502	7.15511230862554	0.096782565514078	15.8762284894357	5.64341880754726	5.27709339222815	0	0.379310344827586	39	4	10	0	1	1	2	1	3	8	4	10	12	0	1	1	4	4.81672	151.2226	5.7594507517174
CHEMBL4539730	Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nc2ccc(Cl)cc2s1	11.5758925229529	-3.23639104618495	11.5758925229529	0.255712523959208	0.448668908948419	445.957	429.829	445.043394432	148	0	0.228653025752475	-0.32412432543802	0.32412432543802	0.228653025752475	1.03448275862069	1.79310344827586	2.51724137931034	35.4956925551415	10.2954139198733	2.10121545469479	-2.09398974761953	2.30460208864853	-2.02777234692907	7.90306073237316	0.601668026654716	1.5652001816262	1304.18617155023	20.5956473593183	15.4714005748816	17.8603226827555	13.775008148918	8.51724538584798	11.6031179778432	6.40283618257051	9.8856564197117	4.08613823366598	6.38330645087416	2.59658652388349	4.36800285103846	-2.75	3876239.2178448	19.5614179268025	7.58330141402534	4.47139186339346	176.284836481289	10.6335772080127	5.81786277783503	14.9688116162568	5.94833928098649	0	0	0	18.3857540262234	4.98397852094721	0	22.9377257681672	49.3883066789219	28.7260838352464	15.1121041096031	8.41779698432894	65.5767463520145	0	14.9519355628416	0	11.8192206752084	16.8893463915241	59.2474978562827	0	0	10.6335772080127	22.5851468133444	0	22.9377257681672	29.625501730682	9.8372531364175	6.92373719969062	5.563451491697	53.5568965263621	5.02263331374133	10.2166206340854	0	96.87	9.8372531364175	8.41779698432894	0	4.89548347551778	27.6077801270857	15.7800721257824	29.7252891983694	24.3959447769979	19.0564713366138	25.5855127708543	11.6009398902325	24.1342145493652	7.52635067687786	13.600594559623	7.67612977051169	2.40279511031417	1.00904662173511	11.9741784866402	2.87418804680422	1.90000433542461	-3.23639104618495	0.105263157894737	29	2	7	0	0	0	2	2	4	8	2	10	5	0	0	0	4	4.93882	117.5162	4.87321942298799
CHEMBL4470088	Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccc(Cl)cc2s1	11.3536703007307	-3.73639104618495	11.3536703007307	0.033490301736986	0.419715919686535	446.945	431.825	446.0386434	148	0	0.237547704380267	-0.324124311516802	0.324124311516802	0.237547704380267	1.06896551724138	1.82758620689655	2.55172413793103	35.4956925630741	10.2954855816253	2.10273308832623	-2.09361137676909	2.30442014634037	-2.11442294491964	7.88762230426022	0.597583613567183	1.5652001816262	1305.9380097498	20.5956473593183	15.0487508440712	17.4376729519451	13.775008148918	8.34469935577963	11.0854798876381	6.17567992393288	9.20418764379881	3.98651873675842	6.08444796015148	2.53907118052737	4.19545682097011	-2.79	3876239.2178448	19.5231368417746	7.55999302387727	4.45540955921342	175.395162574533	10.6335772080127	5.81786277783503	5.13155847983933	15.9716304343941	0	0	0	23.5247277638313	4.98397852094721	0	22.9377257681672	49.3883066789219	22.470314651735	15.1121041096031	8.41779698432894	65.7627843690046	0	14.9519355628416	5.13897373760794	11.8192206752084	10.6335772080127	59.2474978562827	0	0	15.7725509456206	22.5851468133444	0	22.9377257681672	23.3697325471706	10.0232911534076	6.92373719969062	5.563451491697	53.5568965263621	5.02263331374133	10.2166206340854	0	122.89	10.0232911534076	8.41779698432894	0	4.89548347551778	27.6077801270857	15.7800721257824	23.469520014858	24.3959447769979	19.0564713366138	25.5855127708543	16.7399136278405	23.6795660232881	7.50759594212632	13.3171553018248	12.7090597631583	2.32050654750612	0.957796621735114	11.5385882088624	1.68111830225918	1.88611544653572	-3.73639104618495	0.055555555555556	29	4	8	0	0	0	2	2	4	8	3	11	5	0	0	0	4	4.18272	115.7796	5.26760624017703
CHEMBL4549836	Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccc(F)cc2s1	13.3763364875114	-3.75158201840718	13.3763364875114	0.016206351119702	0.441346866411762	430.49	415.37	430.06819394	148	0	0.237547704380267	-0.324124311516802	0.324124311516802	0.237547704380267	1.06896551724138	1.82758620689655	2.55172413793103	32.233133570768	10.2953823859218	2.10401612807747	-2.09360538852027	2.29250571617237	-2.11442298335004	7.8876200877331	0.597557918304837	1.5652001816262	1305.9380097498	20.5956473593183	15.0487508440712	16.6817440059266	13.775008148918	8.34469935577963	10.7075154146289	6.17567992393288	8.76775186332683	3.98651873675842	5.84935085736374	2.53907118052737	3.94427764862003	-3.15	3876239.2178448	19.1788118487726	7.35129692158273	4.31266315109826	169.257431750578	10.6335772080127	11.6350836188809	5.13155847983933	15.9716304343941	0	0	0	27.9151428115061	4.98397852094721	0	11.3367858779347	49.3883066789219	17.4476813379936	15.1121041096031	12.8082120320038	54.1618444787721	0	14.9519355628416	5.13897373760794	11.8192206752084	10.6335772080127	60.0420853835873	0	0	15.7725509456206	26.9755618610192	0	11.3367858779347	23.3697325471706	10.0232911534076	12.7409580407365	5.563451491697	53.5568965263621	0	10.2166206340854	0	122.89	10.0232911534076	12.8082120320038	0	10.7127043165637	28.1018475309607	10.2633714081661	35.6022541517812	24.3959447769979	6.92373719969062	25.5855127708543	5.13897373760794	36.7859342293693	1.3169359618438	13.1116961083185	11.8178731203468	2.08993384517416	0.544122553292082	10.3456302290454	1.64222941337029	1.84722655764683	-3.75158201840718	0.055555555555556	29	4	8	0	0	0	2	2	4	8	3	11	5	0	0	0	4	3.66842	110.7276	5.15614457737684
CHEMBL2165598	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC(C)(C)CC2	12.7212339380197	-0.425435563114133	12.7212339380197	0.157548422146637	0.685715424893449	294.35	276.206	294.125594436	112	0	0.237212672851826	-0.463249423571827	0.463249423571827	0.237212672851826	1.09090909090909	1.81818181818182	2.59090909090909	16.3348373723931	9.70219113276159	2.38481422801672	-2.33208895287229	2.43083048380995	-2.28403634970366	6.5290719541935	0.081262889548074	2.02848481714333	836.605456846674	15.6458998910125	13.0781160225201	13.0781160225201	10.3886473315386	7.71164699558218	7.71164699558218	7.24787792200066	7.24787792200066	5.01629357859885	5.01629357859885	3.76733313174068	3.76733313174068	-2.16	134617.106013886	13.4993005174196	4.18763039212619	1.68222519087421	128.878687512236	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	25.9802085363045	48.2915470129564	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	5.41499046939678	40.0336764678499	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	12.841643245852	12.3387276690874	57.6746278489359	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	11.1982354157617	16.8871504022684	35.952819343869	5.563451491697	13.1869001953297	6.06636706846161	19.9138414678429	4.41715093705335	5.60189673091459	0	25.2200540910809	0	4.93866075365331	-0.240408163265304	4.03444066515495	4.4593655648988	6.23599035756278	0	0.368421052631579	22	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	4.14892	83.3480000000001	5.44369749923271
CHEMBL2165458	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC(C)CC2	12.6168783068783	-0.420947656840513	12.6168783068783	0.367638888888888	0.690243596434571	280.323	264.195	280.109944372	106	0	0.237212671282691	-0.463249423577746	0.463249423577746	0.237212671282691	1.14285714285714	1.9047619047619	2.71428571428571	16.3348354456515	9.76190771596025	2.37040240325561	-2.26128610426285	2.40565326113745	-2.25180550342676	6.52903524478408	0.081302163760915	2.0413910737242	795.035040378355	14.7232501602021	12.1554662917097	12.1554662917097	10.0753874004694	7.39838706451298	7.39838706451298	6.25485865968021	6.25485865968021	4.74890950229772	4.74890950229772	3.61099684165003	3.61099684165003	-2.16	104659.850437308	12.570869862738	4.16795221982466	1.60317003440034	122.51374539784	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	19.0564713366138	48.794462589721	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	5.91790604616139	33.1099392681593	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	12.841643245852	12.841643245852	50.7508906492453	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	5.78324494636494	22.8050564484298	35.952819343869	5.563451491697	13.1869001953297	6.06636706846161	12.9901042681522	4.41715093705335	5.57675855064248	0	25.0358727796674	0	4.82118312757202	0.322304789199632	4.0287925170068	4.54949866675065	3.99892290249433	0	0.333333333333333	21	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	3.75882	78.731	5.72124639904717
CHEMBL2165461	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(C)(C)C2	12.6715599017385	-0.424089191232048	12.6715599017385	0.245426994100109	0.685715424893449	294.35	276.206	294.125594436	112	0	0.237212669751106	-0.463249423583548	0.463249423583548	0.237212669751106	1.09090909090909	1.81818181818182	2.59090909090909	16.3348371289613	9.70655918885849	2.38108412815232	-2.32909790879262	2.42781422517667	-2.27778537090466	6.52904313242243	0.081289976526415	1.99588170776876	836.605456846674	15.6458998910125	13.0781160225201	13.0781160225201	10.3886473315386	7.71164699558218	7.71164699558218	7.24787792200066	7.24787792200066	5.01062973626909	5.01062973626909	3.80971638695808	3.80971638695808	-2.16	134116.066068739	13.4993005174196	4.18763039212619	1.68222519087421	128.878687512236	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	25.9802085363045	48.2915470129564	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	5.41499046939678	40.0336764678499	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	12.841643245852	12.3387276690874	57.6746278489359	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	11.1982354157617	16.8871504022684	35.952819343869	5.563451491697	13.1869001953297	6.06636706846161	19.9138414678429	4.41715093705335	5.5908629771353	0	25.1363910541068	0	5.03265437347779	-0.23585789871504	4.04312122071051	4.38506338183421	6.29776489145041	0	0.368421052631579	22	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	4.14892	83.3480000000001	6.04575749056068
CHEMBL2165457	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(C)C2	12.5917342214664	-0.420581538170823	12.5917342214664	0.367219387755102	0.690243596434571	280.323	264.195	280.109944372	106	0	0.237212669739179	-0.46324942358358	0.46324942358358	0.237212669739179	1.14285714285714	1.9047619047619	2.71428571428571	16.3348353318053	9.76423086204381	2.36921393747695	-2.25935840271466	2.40479879153474	-2.2492644030327	6.52902343379864	0.081310232226011	2.02308326496651	795.035040378355	14.7232501602021	12.1554662917097	12.1554662917097	10.0753874004694	7.39838706451298	7.39838706451298	6.25485865968021	6.25485865968021	4.74536099258211	4.74536099258211	3.6362061298843	3.6362061298843	-2.16	104402.166473111	12.570869862738	4.16795221982466	1.60317003440034	122.51374539784	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	19.0564713366138	48.794462589721	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	5.91790604616139	33.1099392681593	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	12.841643245852	12.841643245852	50.7508906492452	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	5.78324494636494	22.8050564484298	35.952819343869	5.563451491697	13.1869001953297	6.06636706846161	12.9901042681522	4.41715093705335	5.57104237528345	0	24.9935348954397	0	4.82245795540439	0.406536359914337	4.03457955404384	4.47546976043504	4.02971243281263	0	0.333333333333333	21	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	3.75882	78.731	5.60205999132796
CHEMBL2165455	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC2(C)C	12.6089890400605	-0.428836923658351	12.6089890400605	0.062548422146636	0.688388633893221	280.323	264.195	280.109944372	106	0	0.237212672856714	-0.46324942356056	0.46324942356056	0.237212672856714	1.0952380952381	1.80952380952381	2.57142857142857	16.3348365600021	9.80321321324015	2.40149916571489	-2.21545247140571	2.45359015724882	-2.22917154081673	6.52923057257353	0.081341425623026	2.08244652459964	821.229251813748	14.9387931098259	12.3710092413336	12.3710092413336	9.91552078507628	7.25454021439563	7.25454021439563	6.67920786758295	6.67920786758295	4.92195698810957	4.92195698810957	3.71394661936733	3.71394661936733	-2.16	91904.3697009626	12.570869862738	3.72768993717587	1.43553698245499	122.51374539784	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	25.9802085363045	41.8707253900304	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	0	39.0278453143207	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	11.8358120923228	6.92373719969062	57.6746278489359	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	11.1982354157617	16.8871504022684	29.531997720943	5.563451491697	13.1869001953297	6.06636706846161	19.9138414678429	4.41715093705335	5.57064673091459	0	25.0218716931217	0	4.80633693678089	-0.251840513983369	4.0270101095994	3.40868838970773	6.16728665385908	0	0.333333333333333	21	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	3.85782	78.889	5.61978875828839
CHEMBL2165454	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2	12.5102078609222	-0.418774565381707	12.5102078609222	0.365046296296296	0.685389712942128	266.296	252.184	266.094294308	100	0	0.237212669727361	-0.463249423583612	0.463249423583612	0.237212669727361	1	1.75	2.6	16.3348337527484	9.78731781328244	2.36458821736622	-2.22823098408228	2.39817265773806	-2.23881465237848	6.52900851526464	0.081318833199105	2.07324477994324	764.782572706215	13.853006672199	11.2852228037067	11.2852228037067	9.68154055035206	7.00454021439563	7.00454021439563	5.61399444551747	5.61399444551747	4.41274018800558	4.41274018800558	3.42819912510371	3.42819912510371	-2.16	74368.6494186013	11.6488645414657	3.91783502783955	1.34962121179294	116.148803283443	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	12.1327341369232	49.2973781664857	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	0	32.6070236913947	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	12.841643245852	6.92373719969062	50.2479750724806	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	5.78324494636494	16.8871504022684	42.373640966795	5.563451491697	13.1869001953297	6.06636706846161	6.06636706846161	4.41715093705335	5.54991969009826	0	24.847675973167	0	4.83524190077266	-0.218567649281933	4.01749622071051	5.66574055702528	1.80249330750819	0	0.294117647058824	20	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	3.51282	74.184	5.92081875395238
CHEMBL187266	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C	12.7212339380197	-0.425435563114133	12.7212339380197	0.046923422146636	0.682420692295895	294.35	276.206	294.125594436	112	0	0.237212672838419	-0.463249423560594	0.463249423560594	0.237212672838419	1.09090909090909	1.81818181818182	2.59090909090909	16.3348376174675	9.68964913362368	2.38970761734117	-2.34322422747459	2.44161941498292	-2.29019117434675	6.52912910365137	0.081300839228129	2.07124893140553	836.605456846674	15.6458998910125	13.0781160225201	13.0781160225201	10.4155207850763	7.75454021439563	7.75454021439563	7.03276125817622	7.03276125817622	5.15051037870284	5.15051037870284	3.98355340055388	3.98355340055388	-2.16	140495.891243271	13.4993005174196	4.18763039212619	1.56592474102893	128.878687512236	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	25.9802085363045	48.2915470129564	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	0	45.4486669372467	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	11.8358120923228	6.92373719969062	64.0954494718619	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	11.1982354157617	16.8871504022684	35.952819343869	5.563451491697	13.1869001953297	6.06636706846161	19.9138414678429	4.41715093705335	5.60189673091459	0	25.2200540910809	0	4.82750334624591	-0.240408163265304	4.06089899848828	4.56776834267658	6.21228665385907	0	0.368421052631579	22	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	4.24792	83.506	5.48148606012211
CHEMBL2165456	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2C	12.6168783068783	-0.420947656840513	12.6168783068783	0.367638888888888	0.683209044849636	280.323	264.195	280.109944372	106	0	0.237212671276225	-0.463249423572154	0.463249423572154	0.237212671276225	1.14285714285714	1.9047619047619	2.71428571428571	16.3348355600867	9.75691318461362	2.37165118134997	-2.26684330737433	2.42161150447699	-2.24393842793834	6.52907042529284	0.081313750510928	2.06456023536631	795.035040378355	14.7232501602021	12.1554662917097	12.1554662917097	10.092224152875	7.42526051805066	7.42526051805066	6.13026715324512	6.13026715324512	4.82389663259701	4.82389663259701	3.7357223634683	3.7357223634683	-2.16	107667.889002859	12.570869862738	4.16795221982466	1.54416996924463	122.51374539784	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	19.0564713366138	48.794462589721	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	0	39.0278453143207	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	6.42082162292601	6.92373719969062	63.0896183183327	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	5.78324494636494	22.8050564484298	35.952819343869	5.563451491697	13.1869001953297	6.06636706846161	12.9901042681522	4.41715093705335	5.57675855064248	0	25.0358727796674	0	4.82872942386831	0.220499233644076	4.04643140589569	4.63797088897287	3.98707105064248	0	0.333333333333333	21	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	4.07382	78.895	5.92081875395238
CHEMBL2165460	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCCC2	12.6224527588813	-0.415373204837489	12.6224527588813	0.360416666666666	0.542822508559882	280.323	264.195	280.109944372	106	0	0.23721266972735	-0.463249423583612	0.463249423583612	0.23721266972735	0.952380952380952	1.71428571428571	2.57142857142857	16.3348349652972	9.81543424088223	2.36294180019063	-2.18989971888782	2.39587888492865	-2.22943111088153	6.52899103127781	0.081330657537152	2.03718564933431	780.001393856251	14.5601134533856	11.9923295848932	11.9923295848932	10.1815405503521	7.50454021439563	7.50454021439563	5.96754783611075	5.96754783611075	4.66274018800558	4.66274018800558	3.60497582040034	3.60497582040034	-2.16	102383.641460236	12.570869862738	4.41792476345366	1.66561728395062	122.51374539784	4.41715093705335	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	18.5535557598492	49.2973781664857	11.126902983394	11.8266144873361	14.006225305197	11.5664898927299	0	0	0	39.0278453143207	0	46.2131545910473	0	11.3236989105714	0	0	0	0	11.5664898927299	12.841643245852	6.92373719969062	56.6687966954067	22.8130480696156	0	11.3236989105714	0	47.28	5.78324494636494	9.58907436814364	0	5.78324494636494	16.8871504022684	42.373640966795	11.984273114623	6.26316299563906	12.9901042681522	6.06636706846161	4.41715093705335	5.58116969009826	0	25.0458583711262	0	4.87203331023768	-0.207135298563868	4.0513851095994	6.84919550999412	1.80749330750819	0	0.333333333333333	21	0	3	2	0	2	1	1	2	3	0	3	0	0	0	0	4	3.90292	78.801	5.20065945054642
CHEMBL2165459	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1COCC2	12.4546523053666	-0.474330120937263	12.4546523053666	0.381498724489796	0.689231977178438	268.268	256.172	268.073558864	100	0	0.237214283947776	-0.463249410914383	0.463249410914383	0.237214283947776	1.1	1.9	2.75	16.4744218566829	9.81958032949556	2.3668471966217	-2.22995160165959	2.39174077395323	-2.24855588236494	6.52894382526045	0.08044064627323	2.07324477994324	767.024328509634	13.853006672199	10.986364312984	10.986364312984	9.68154055035206	6.58189048358526	6.58189048358526	5.20947352209219	5.20947352209219	4.05198607723905	4.05198607723905	3.04663760618935	3.04663760618935	-2.2	74368.6494186013	11.6121301775148	3.89830458060678	1.34107508215017	114.897406398553	9.1540138908534	5.76024741887444	0	11.5664898927299	0	0	9.58907436814364	0	0	0	12.1327341369232	30.0349132977076	11.126902983394	25.0403784163619	18.743088258997	11.5664898927299	0	0	0	19.9514407871295	6.60688196451292	46.2131545910473	0	11.3236989105714	0	0	0	0	18.1733718572428	17.764566541239	6.92373719969062	37.4063318266286	22.8130480696156	0	11.3236989105714	0	56.51	11.5664898927299	9.58907436814364	0	0	41.2278173146883	17.54772460632	6.26316299563906	6.92373719969062	12.1327341369232	0	9.1540138908534	10.9537471655329	0	24.7513040910809	0	4.21095335201982	-0.409678760393045	3.88194066515495	2.30061366213152	2.811119824473	0	0.25	20	0	4	1	1	2	1	1	2	4	0	4	0	0	0	0	4	2.70672	70.902	5.67778070526608
CHEMBL1086615	Cc1nc(-c2c[nH]c3ccccc23)co1	5.21220828609221	0.690075113378685	5.21220828609221	0.690075113378685	0.65224829359435	198.225	188.145	198.07931294	74	0	0.190923717119517	-0.448640386207214	0.448640386207214	0.190923717119517	1.26666666666667	2.13333333333333	2.93333333333333	16.3412437609482	10.1291936552221	2.08000039412677	-1.91246440448126	2.26884225154086	-1.74665189607277	5.93764020033529	0.521356166224283	2.27126466418004	606.65276151673	10.2507123766271	8.31956350110158	8.31956350110158	7.34333659290053	4.83041567410147	4.83041567410147	3.49969815738826	3.49969815738826	2.48420822516277	2.48420822516277	1.77056929360545	1.77056929360545	-2.03	6371.94436317115	8.29248464865603	2.9843330718079	1.24051510367246	86.7582416377305	9.40112945800056	11.9570909904875	5.89072392202591	0	0	0	0	4.98397852094721	0	0	18.1991012053848	6.06636706846161	29.5869571950817	0	4.41715093705335	10.9029249320811	0	9.96795704189442	0	6.92373719969062	0	42.6161987631245	0	11.2573794865455	0	0	0	0	9.96795704189442	0	6.92373719969062	5.89072392202591	41.1426257781519	0	22.1603044186265	0	41.82	0	0	0	0	5.89072392202591	16.7740802041617	5.3862242144648	6.26316299563906	31.3196819766885	16.034324110356	4.41715093705335	5.21220828609221	0	7.53084372637944	1.17203703703704	3.08384542705971	0.690075113378685	8.15300288170824	3.64574074074074	1.84558012093726	0	0.083333333333333	15	1	3	0	0	0	1	2	3	2	1	3	1	0	0	0	3	3.13132	58.5327	3.47275688361191
CHEMBL3753051	Cc1nc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)sc1C(=O)Nc1ccccc1	12.8380326925634	-0.240513655866835	12.8380326925634	0.153080538337642	0.284855082490595	563.687	534.455	563.210344168	206	0	0.267231498673788	-0.352046027775156	0.352046027775156	0.267231498673788	0.804878048780488	1.46341463414634	2.19512195121951	32.1335788418552	10.0429351496185	2.23478206997928	-2.34802102924396	2.31419553990022	-2.48608137947466	7.17456894880944	-0.116932058131715	1.06648198963528	1683.38471784351	28.1832230291288	22.5792505234789	23.3957471044066	20.0468465311072	13.4679402645906	14.2844368455184	9.84889707427491	10.8479678410377	7.03490756992556	8.10653669032323	4.98212506133163	5.85999280413966	-4.67	3427590795.044	26.5473919686748	11.8288506267626	5.93352422967429	241.408252720434	15.5334869388631	10.5710751885498	10.9494212576744	5.90717972935151	5.90717972935151	0	14.4889840989941	4.98397852094721	0	10.1973636166021	84.1331906994741	19.0564713366138	48.2023118189605	12.238684400761	9.58907436814364	50.5604012979253	0	20.0812518683998	0	6.92373719969062	48.257268968426	95.5002141470123	0	11.2573794865455	15.5334869388631	16.6368075323579	0	11.3367858779347	64.6193933566656	4.79453718407182	6.92373719969062	15.3656123726216	84.9291389584626	0	22.029827915475	0	103.35	0	9.58907436814364	0	18.3591158646156	34.4795327548978	40.9372035051352	11.3367858779347	6.92373719969062	72.7964048215393	47.7474729441861	0	0	1.17837261165828	34.7603042731116	17.5422298063576	3.20504028595656	0.471176327725917	27.6005729806141	0	4.90897038124257	0	0.193548387096774	41	2	9	0	1	1	3	2	5	8	2	10	7	0	1	1	6	5.07472	163.5029	5.49620931694282
CHEMBL4081497	Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1	5.41586231796667	0.52983759553204	5.41586231796667	0.52983759553204	0.592087235318459	437.573	410.357	437.199779484	162	0	0.228422047636318	-0.37777780491878	0.37777780491878	0.228422047636318	1.06451612903226	1.90322580645161	2.67741935483871	32.1335780582509	10.2518899248627	2.18161975456688	-2.28035449024995	2.33415179048924	-2.35720450560294	7.18601190513781	0.122438262367185	1.28284489307823	1010.95381855931	21.0453948276241	17.6735204230577	18.4900170039854	15.2423160784669	10.8762383759998	11.6927349569275	7.95081712370264	8.94988789046542	5.73155778094061	6.84271877608606	4.06912103740693	5.0822398258349	-2.78	27797510.6536512	20.1410533109392	9.15150201256973	4.77415794693232	185.675408829657	20.2703498926632	5.81786277783503	5.13155847983933	5.94833928098649	0	0	0	19.9359140837888	0	0	24.1784291237868	37.9644816509275	25.3281972125862	41.3629969587207	4.73686295380005	33.9219326912792	0	19.9359140837888	0	38.6488645205426	41.8367636797141	36.2867163434595	0	10.5710751885498	15.5334869388631	22.5851468133444	0	11.3367858779347	52.2810316537878	4.73686295380005	6.92373719969062	31.3772144865525	30.592788348611	0	10.5710751885498	0	88.09	0	0	0	0	11.9901801101345	59.2050874566071	25.683286491704	17.5336294495478	25.2533149082269	31.5678110492192	14.7048199956945	5.41586231796667	1.66057231777567	21.6876005015937	7.78592216658558	2.96401919246984	1.25092561857668	6.50817859734495	8.71835633995074	5.34189628106949	0	0.454545454545454	31	2	8	1	1	2	0	3	3	9	2	9	6	1	1	2	5	4.23822	124.3074	6.82390874094432
CHEMBL2296453	Cc1nc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n(Nc2ccccc2)c1C	12.4973765041676	-0.13280244813975	12.4973765041676	0.13280244813975	0.330383425388344	470.023	449.863	469.07977994	158	0	0.236132697117956	-0.301225765666802	0.301225765666802	0.236132697117956	1.09677419354839	1.83870967741935	2.58064516129032	35.4956925683007	10.1651749565407	2.14703373949372	-2.12138014223042	2.26628293411452	-2.16059828252211	7.99380712800879	-0.113361263037175	1.39212113427499	1188.59897404914	21.7943179720676	16.9249596039835	19.3138817118574	14.9912036384414	9.51525898419755	11.7584748281152	6.76008010660497	8.99711737979471	4.55122974154178	6.49951355697824	2.8197604101921	4.52712673155951	-2.81	15142043.4767282	21.4231210390124	9.5506339777917	5.27503504804375	193.219004074931	5.31678860400633	0	10.28799496166	5.90717972935151	0	0	10.2203285811822	14.6440594827898	0	11.3367858779347	53.6946601819317	38.1129426732277	15.9661475759042	28.5220238659757	4.79453718407182	51.4257352014328	0	14.6440594827898	0	19.003910881202	16.4954336078635	76.3878556900587	0	11.2573794865455	10.7425800011167	10.8189447545229	0	34.6996107175584	26.3040928188881	4.79453718407182	13.8474743993812	11.3878559896969	65.1338028684411	5.02263331374133	11.2573794865455	0	71.84	0	4.79453718407182	0	11.6600333360983	10.1541917935807	33.4890582327466	23.0986708273258	0	78.5009432268971	20.7105370430111	11.6009398902325	1.90738556266067	8.70217665178354	21.5910148867925	6.75141413939531	7.96645900240348	0.091623412195202	17.3165507154516	0	3.95115340709542	0	0.136363636363636	31	2	6	0	0	0	2	2	4	7	2	9	7	0	0	0	4	5.88284	129.0774	5.63078414258986
CHEMBL3746597	Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(-c4ccc(Cl)cc4)n3)ccc2n1Cc1ccccc1	13.4001269010984	-0.321995160821793	13.4001269010984	0.313073787335081	0.21985025804659	536.014	512.83	535.168749636	192	0	0.232093151409331	-0.324019712075558	0.324019712075558	0.232093151409331	0.743589743589744	1.41025641025641	2.12820512820513	35.4956923433893	10.1853773446615	2.12468836757792	-2.11134323709907	2.25970561291908	-2.05446754850179	6.30168429532628	0.627812683465614	1.3277378626832	1751.58424094554	26.7690094667557	20.9367080117388	21.6926369577573	18.9963362738904	12.3252654914465	12.7032299644557	9.00427076544938	9.44070654592136	6.21693937300027	6.46891568833976	4.30077830173859	4.42676645940834	-4.82	1115817810.01485	24.5129713960071	10.5089701672926	5.55835993995512	228.937578532701	15.200676855804	11.6416253390458	5.82440449799993	11.896678561973	0	0	0	9.37439356862203	14.9519355628416	0	41.9327752325406	79.2172264444653	28.505613760718	11.0334014352325	4.39041504767482	45.9057924368052	0	24.5030137315802	0	13.4684936056032	10.6335772080127	119.28958323987	0	11.3878559896969	10.6335772080127	27.6618661590149	0	11.6009398902325	24.5030137315802	6.54475640591258	12.7409580407365	11.3878559896969	97.0618730953858	5.02263331374133	22.4212574249294	0	80.55	0	4.39041504767482	0	5.8172208410459	28.4311026483978	34.6534001055256	17.6961856286202	24.2654682738464	55.4546737473835	42.2853465555689	16.5849184111797	15.5953077283423	6.07872856051439	18.5505281996072	7.0423401795812	5.32720859771139	1.72641622183767	29.5404929297018	0	2.75008869381515	0	0.066666666666667	39	2	7	0	0	0	4	2	6	7	2	9	7	0	0	0	6	7.52472000000001	153.2524	4.86966623150499
CHEMBL3746824	Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(-c4cccs4)n3)ccc2n1Cc1ccccc1	13.3441876965578	-0.305864325844805	13.3441876965578	0.305864325844805	0.243808889927307	507.598	485.422	507.164142924	182	0	0.23212236145665	-0.324019304483812	0.324019304483812	0.23212236145665	0.783783783783784	1.51351351351351	2.24324324324324	32.1334748353492	10.1871172437799	2.12634270356441	-2.10483361971154	2.26856690382625	-2.05064868087667	7.12990862976817	0.627812851316829	1.31232608748098	1663.28177167236	25.1916591975661	19.8896415600038	20.7061381409315	18.102489423773	11.7100842567849	12.5897370680398	8.47467916081196	9.42237335381082	5.85608085924231	6.72188930600267	4.08870430480491	4.74627913546455	-4.63	549326163.918352	22.8100134362857	9.78780788715012	5.02672785796008	216.274675576231	15.200676855804	11.6416253390458	5.82440449799993	11.896678561973	0	0	0	9.37439356862203	14.9519355628416	11.3367858779347	36.3982024107697	66.3981880095464	17.9195289552797	15.9105486289338	4.39041504767482	45.6416384245074	0	24.5030137315802	0	13.4684936056032	10.6335772080127	107.514278559671	0	10.7015516917012	10.6335772080127	27.6618661590149	0	11.3367858779347	24.5030137315802	6.54475640591258	12.7409580407365	11.3878559896969	90.3092017289285	0	21.7349531269337	0	80.55	0	4.39041504767482	0	5.8172208410459	23.4084693346565	33.9670958075299	17.6961856286202	23.469520014858	54.7683694493878	48.3517136240305	4.98397852094721	15.5495445227389	1.54415407507457	19.4542624938337	8.42210927470526	4.65291539906931	1.93253809792042	26.3386019805096	0	2.7725408228149	0	0.071428571428572	37	2	7	0	0	0	3	3	6	8	2	9	7	0	0	0	6	6.93282000000001	146.1194	5.2839966563652
CHEMBL3746911	Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCCC4)n3)ccc2n1Cc1ccccc1	13.3546858600105	-0.293381756039003	13.3546858600105	0.293381756039003	0.295613322796361	494.578	467.362	494.234271084	186	0	0.23334015000894	-0.3406267820429	0.3406267820429	0.23334015000894	0.783783783783784	1.45945945945946	2.18918918918919	19.1421472713764	10.1871462334056	2.18016148773513	-2.17116010527154	2.25606688704483	-2.21463471305688	5.80958524062482	0.627811047452252	1.29124052024099	1525.92811846787	25.1916591975661	20.5249831822172	20.5249831822172	18.102489423773	12.4209783796796	12.4209783796796	9.16792588332191	9.16792588332191	6.49162045617357	6.49162045617357	4.62009093908901	4.62009093908901	-4.53	549326163.918352	22.9038445936894	9.84752066418762	5.06333818082708	213.790989074016	20.1005865866545	11.6416253390458	0	17.8450178429595	0	0	0	9.37439356862203	14.9519355628416	0	30.331835342308	67.7934014164709	31.0090417671049	11.0334014352325	4.39041504767482	40.2531918275591	0	24.5030137315802	0	26.3101368514552	28.6229997506883	90.0014816522822	0	0	15.5334869388631	33.6102054400014	0	0	37.5925265434053	6.54475640591258	12.7409580407365	24.2294992355489	72.7964048215393	0	11.0334014352325	0	83.79	0	4.39041504767482	0	5.8172208410459	23.532404117643	55.0211046715057	17.6961856286202	12.1327341369232	25.1228384050754	60.400378970857	9.96795704189442	15.5705408496444	0	20.8452137140121	6.50901341447528	4.73494098078	2.10783364599374	22.5802026851606	2.21592767425368	4.60299370234691	0	0.214285714285714	37	2	8	0	1	1	3	2	5	8	2	9	7	0	1	1	6	5.80452000000001	144.2534	5.73992861201492
CHEMBL3747446	Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCN(C)CC4)n3)ccc2n1Cc1ccccc1	13.4208010634883	-0.297668957441589	13.4208010634883	0.297668957441589	0.309773225892656	523.62	493.38	523.26082018	198	0	0.233340159817986	-0.338058465595061	0.338058465595061	0.233340159817986	0.769230769230769	1.43589743589744	2.15384615384615	19.1421480184791	10.1871375472556	2.19017635325827	-2.32063803466723	2.25076546286453	-2.44846586561126	5.80961104390175	0.310849156157646	1.29013919658959	1576.510836683	26.7690094667557	21.9721967777172	21.9721967777172	18.9963362738904	13.0006475072133	13.0006475072133	9.76409502741898	9.76409502741898	6.88883405167352	6.88883405167352	4.70940957193024	4.70940957193024	-4.57	1115817810.01485	24.7489182858009	10.659887991495	5.65323995147243	225.915764858616	25.000496317505	11.6416253390458	0	17.8450178429595	0	0	0	9.37439356862203	14.9519355628416	0	30.331835342308	61.9994301532961	44.09855457893	11.0334014352325	4.39041504767482	40.2531918275591	0	29.4029234624307	0	13.4684936056032	48.7601845451906	90.0014816522822	0	0	15.5334869388631	33.6102054400014	0	0	62.6296210687582	6.54475640591258	12.7409580407365	11.3878559896969	72.7964048215393	0	11.0334014352325	0	87.03	0	4.39041504767482	0	5.8172208410459	23.532404117643	55.2689742374789	17.6961856286202	12.1327341369232	25.1228384050754	72.3479606843846	9.96795704189442	15.6366560531222	0	23.2628345990784	6.53698409348763	4.70790345946958	2.05325867629515	22.5802026851606	0	6.27942591174798	2.10940118830515	0.241379310344828	39	2	9	0	1	1	3	2	5	9	2	10	7	0	1	1	6	4.95612000000001	152.5164	5.72353819582676
CHEMBL3746172	Cc1nc2ccc(Nc3nc(Cl)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1	13.1527417427091	-0.325260291151988	13.1527417427091	0.030697771236608	0.33090217673978	459.916	440.764	459.137449508	164	0	0.232838474299935	-0.32399820253805	0.32399820253805	0.232838474299935	0.818181818181818	1.48484848484848	2.21212121212121	35.4957022422946	10.1862033371903	2.10897354392963	-2.10048510849073	2.24266010617392	-2.04417242607621	6.27987744802155	0.627812664936383	1.42120914348831	1418.74804228491	22.7858818036303	17.6273069349803	18.3832358809988	16.0300097787016	10.2538982864006	10.6318627594098	7.44280179381429	7.7808634957057	5.08723083938815	5.25626169033385	3.53981042474498	3.69991874481968	-4.04	45521093.6892261	20.8400369968894	8.83524493931209	4.75353947323809	193.880484326637	15.200676855804	11.6416253390458	0	17.1802648820172	0	0	0	9.37439356862203	14.9519355628416	0	30.331835342308	66.5526980608514	17.9195289552797	11.0334014352325	4.39041504767482	45.9057924368052	0	24.5030137315802	0	13.4684936056032	10.6335772080127	95.2850679723264	0	0	10.6335772080127	27.6618661590149	0	11.6009398902325	24.5030137315802	6.54475640591258	12.7409580407365	11.3878559896969	72.7964048215393	5.28358632004426	11.0334014352325	0	80.55	0	4.39041504767482	0	22.9974857230631	5.68738627468356	29.0899486138286	17.6961856286202	12.1327341369232	43.3219396104603	47.2693250765161	11.6009398902325	15.3171761614348	6.10523781566634	17.3133697511326	6.2155015406892	4.50421184992887	1.13302774697857	21.9758227238158	0	2.71343018813156	0	0.083333333333333	33	2	7	0	0	0	3	2	5	7	2	9	6	0	0	0	5	5.85772	127.8164	5.08249449044745
CHEMBL3747216	Cc1nc2ccc(Nc3nc(NCCN4CCOCC4)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1	13.4448961429435	-0.309115849489084	13.4448961429435	0.309115849489084	0.221600634401356	553.646	521.39	553.271384864	210	0	0.233334407288758	-0.378792718012065	0.378792718012065	0.233334407288758	0.804878048780488	1.48780487804878	2.24390243902439	19.1421490080598	10.1861897039083	2.13148459158262	-2.25981335919732	2.24449033085193	-2.38635527519794	5.81003892033186	0.03981430113792	1.24535464679583	1602.43165392102	28.0200863223123	22.8474450350542	22.8474450350542	20.0856526713674	13.6945030077294	13.6945030077294	9.87816765811087	9.87816765811087	6.92936871315407	6.92936871315407	4.79530449083192	4.79530449083192	-4.61	3292561275.41728	26.6043301149981	12.2763133108099	6.76145840493971	237.184280715924	25.2543284136104	11.6416253390458	0	17.8450178429595	0	0	4.89990973085048	9.37439356862203	14.9519355628416	0	30.331835342308	54.9517581706189	44.09855457893	24.2471653642584	9.12727800147487	40.2531918275591	0	29.4029234624307	0	13.4684936056032	55.3431553646951	90.0014816522822	0	0	15.950365812019	33.6102054400014	0	0	68.7957130151068	11.2816193597126	12.7409580407365	11.3878559896969	72.7964048215393	0	11.0334014352325	0	105.05	0	4.39041504767482	0	5.8172208410459	30.0771605235556	61.9379817605921	17.6961856286202	12.1327341369232	37.2555725419987	58.5684119588873	9.72084147474726	21.0836273888714	0	20.8627107410659	9.82252589219692	4.63163068081924	1.7907164743209	22.4000481063038	0	7.57540738308851	0	0.266666666666667	41	3	10	0	1	1	3	2	5	10	3	11	10	0	1	1	6	4.94842	158.5551	5.35556141053216
CHEMBL488436	Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C	11.5395303652638	-3.21455613929054	11.5395303652638	0.266121893968769	0.739403114596906	371.466	350.298	371.141595912	136	0	0.227274427617981	-0.324419567926777	0.324419567926777	0.227274427617981	1.07692307692308	1.76923076923077	2.38461538461538	32.2277462772317	10.2474552696674	2.1335702298299	-2.13869744700814	2.24022945009071	-2.06286814341666	7.9030452906779	0.58710204096508	1.88843927848637	1023.98994739893	18.896976746569	15.1324014069084	15.9488979878362	12.2530387610634	8.19869457071862	10.0901061087769	6.34143407327661	8.35716964801946	3.9548617098446	5.08333193707129	2.77080737979958	3.40127789248567	-2.74	682237.550106663	18.0631437421364	6.87324380002126	3.74686035322209	152.623638519452	9.88388825179769	5.82440449799993	9.8372531364175	5.94833928098649	0	0	0	23.3697325471706	0	0	0	51.1030469413799	24.181839858956	22.4801830368278	8.41779698432894	21.4729786920876	0	19.519035210633	0	31.7085359037376	11.5725577875177	48.5499269835341	0	11.3878559896969	5.31678860400633	11.6357255556701	0	0	34.1926013784733	9.8372531364175	6.92373719969062	25.7137197265291	47.621005961052	0	11.3878559896969	0	89.77	9.8372531364175	8.41779698432894	0	10.9373243046657	11.6357255556701	17.2122604876969	6.2557691835114	30.4623118454595	19.1869478397653	38.6832982140206	0	25.1971314344749	0	13.4651642513883	3.10150628306878	2.40558168132573	1.36412032129676	8.59406263582005	4.6733786448974	6.16361088701862	-3.21455613929054	0.277777777777778	26	1	7	0	0	0	1	2	3	7	1	8	5	0	0	0	3	3.37652	101.2095	6.44369749923271
CHEMBL2430958	Cc1nn(C)c(Cl)c1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1	12.196389062007	-0.145859759594046	12.196389062007	0.145859759594046	0.355462567690844	444.922	423.754	444.135303592	160	0	0.229681140537254	-0.43825637709268	0.43825637709268	0.229681140537254	1.03125	1.78125	2.5	35.4956975913337	10.1337771904657	2.08657333740868	-2.0817571013586	2.27847218391134	-1.92385026218825	6.30866903998783	-0.109842247546973	1.43945444132867	1354.63220209346	22.6645614600706	17.9115186662123	18.6674476122308	15.4187239933699	9.99614458414274	10.374109057152	7.30353489693736	7.66154798438768	4.97508814194861	5.42331195086646	3.28653171189359	3.52407106901812	-3.77	19372261.7192328	21.4616047496142	9.15779773158332	4.60264061288774	190.392449889451	4.73686295380005	17.2299417249412	5.78324494636494	5.87998833643537	0	0	9.47634011921701	9.96795704189442	5.09868180830104	0	41.9424282709128	61.4015389086617	12.6111234743742	16.5968529269295	9.53140013787187	40.4391499823463	0	19.7484417853406	7.04767198267719	13.8474743993812	0	88.4813220544958	0	11.6295001697193	4.73686295380005	0	11.6295001697193	11.6009398902325	25.5316867317056	11.842209166749	13.8474743993812	22.3842824699395	60.9439297676636	5.15310981689279	23.0549651457488	0	69.9	0	4.79453718407182	0	5.78324494636494	16.7826099866121	33.2872074020205	18.4793602884323	23.8815151314901	56.3120438786125	15.0666388501955	16.3378028440326	7.54078278207921	6.18325087381866	20.7993501754917	5.582628911783	4.31664790829002	1.00991452360129	13.3177506353802	7.9161489239199	3.8513514112971	1.75995163211677	0.12	32	0	6	0	0	0	2	2	4	6	0	7	6	0	0	0	4	5.72154	126.821	4.78462684721658
CHEMBL2430967	Cc1nn(C)c(Cl)c1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1	12.1689064713376	-0.14620218782109	12.1689064713376	0.14620218782109	0.382181053307111	430.895	411.743	430.119653528	154	0	0.229670607430019	-0.438256569328866	0.438256569328866	0.229670607430019	1.03225806451613	1.7741935483871	2.51612903225806	35.4956975402365	10.1440346314729	2.07962751434934	-2.06875316106701	2.26310494648935	-1.90890272168728	6.30866008218545	-0.109842031592304	1.42536743635997	1301.91597152608	21.7943179720676	16.9888689354019	17.7447978814204	15.008040390847	9.57947791747607	9.9574423904853	6.84960589807101	7.20761898552133	4.6513654908291	5.09958929974695	3.0551618624304	3.29270121955493	-3.77	13365454.6966688	20.5006640204348	8.93433680828286	4.7017293633761	184.027507775054	4.73686295380005	17.2299417249412	5.78324494636494	5.87998833643537	0	0	9.47634011921701	9.96795704189442	5.09868180830104	0	41.9424282709128	54.9807172857357	12.6111234743742	16.5968529269295	9.53140013787187	40.4391499823463	0	19.7484417853406	7.04767198267719	6.92373719969062	0	88.9842376312605	0	11.6295001697193	4.73686295380005	0	11.6295001697193	11.6009398902325	25.5316867317056	11.842209166749	6.92373719969062	16.8208309782425	67.0102968361252	5.15310981689279	23.0549651457488	0	69.9	0	4.79453718407182	0	5.78324494636494	16.7826099866121	27.7237559103235	18.4793602884323	23.8815151314901	55.4546737473835	15.0666388501955	16.3378028440326	7.48462937954173	6.17558169624688	20.6312194366741	5.56203670499287	3.20450918102603	0.999615557203421	15.0620414748188	7.88555436945671	1.84700048561819	1.75892282553241	0.083333333333333	31	0	6	0	0	0	2	2	4	6	0	7	6	0	0	0	4	5.41312	122.084	4.93854752091281
CHEMBL2391416	Cc1nnc(Sc2cc(NC(=O)c3ccc(Cl)cc3)c3ccccc3c2O)s1	12.6831578939606	-0.25442662404468	12.6831578939606	0.150874972323385	0.404637152791279	427.938	413.826	427.021596368	140	0	0.255177560889373	-0.506110287500972	0.506110287500972	0.255177560889373	1.10714285714286	1.82142857142857	2.5	35.4956924223576	10.0723059119337	2.16039133356621	-2.13079601971109	2.42705016413666	-2.11713486707442	8.00735333565883	0.102216212672655	1.74533473814287	1176.01331793947	19.6729976285079	14.6405025536073	17.0294246614812	13.508040390847	8.30649109933938	10.3174487342041	5.96652092209854	8.87366891329753	4.04054886764231	6.21323974645626	2.72510449837452	4.7180975607815	-2.61	3255275.0179991	18.7393928786647	7.78899439161755	3.82186795947826	173.937247380957	10.423315998847	10.7571355301367	4.33965568067355	0	5.90717972935151	0	4.79453718407182	0	0	10.1973636166021	58.9650789914048	37.2555725419987	21.3585332343679	10.5828697502013	9.90106457891253	57.066625150523	0	10.1973636166021	0	16.1588763558819	5.31678860400633	70.1910121184456	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	34.6996107175584	21.2110707407943	0	6.92373719969062	15.3656123726216	63.8324427723458	5.02263331374133	10.7724484289296	0	75.11	0	9.90106457891253	0	11.6566915626354	26.5551787701045	14.7335035919911	23.0986708273258	30.331835342308	31.1892054735371	15.5141522206084	11.6009398902325	0.720424907617368	8.65878694530898	13.2815431925244	24.595889604353	1.10425434384038	-0.103551651721294	15.8123515234921	0	1.87474557902949	0	0.05	28	2	5	0	0	0	3	1	4	6	2	8	4	0	0	0	4	5.76222	113.787	4.30513167201754
CHEMBL4441193	Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CC(C)NC(C)C5)cc4)ncc3n12	13.3960448291426	-0.140295413512335	13.3960448291426	0.123014335618953	0.465640289511261	473.585	442.337	473.265156612	182	0	0.297581308172229	-0.368429484238834	0.368429484238834	0.297581308172229	1	1.71428571428571	2.42857142857143	16.1415400217818	10.1129938456866	2.24932860266008	-2.3730119811085	2.30892149904153	-2.53875334783226	5.75432131442468	0.406802552382688	1.35086446849876	1425.61975873947	24.1037190488261	20.4001862995999	20.4001862995999	16.9743668860358	12.4877385410748	12.4877385410748	9.9677410617415	9.9677410617415	7.1900200803805	7.1900200803805	5.67841444539677	5.67841444539677	-3.53	172656601.669575	21.9669683718994	8.60035531722639	3.91057808804394	202.953710415405	15.5334869388631	11.3411052156162	5.64717722076773	11.5955165017542	5.55926689505201	0	13.762331438125	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	57.8783231187703	42.5898078486362	6.19684357161308	0	34.1341669895053	0	34.449903516556	0	64.5800205782198	23.306211146682	46.6405204225833	0	0	21.0927538339151	17.3231118303536	0	0	54.3063093826707	0	6.92373719969062	51.3970062182332	35.2568490295313	0	16.8110551591517	0	105.27	0	4.79453718407182	0	11.6011077242	35.1507798788178	49.976886295829	5.68738627468356	10.5975381778749	11.490836847482	68.8277717496401	4.98397852094721	3.57502607511793	0	25.2023080361438	15.1910200402212	3.66691088345056	1.11389887940712	9.4104347225918	5.92430944360633	8.24942525279453	0	0.48	35	2	10	1	1	2	1	3	4	10	2	10	4	1	1	2	6	3.18792	136.5824	6.29242982390206
CHEMBL4476470	Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3n12	13.3716531766482	-0.137796900629207	13.3716531766482	0.127432727564818	0.497711607335876	459.558	430.326	459.249506548	176	0	0.297581308172229	-0.368964715456725	0.368964715456725	0.297581308172229	0.970588235294117	1.70588235294118	2.44117647058824	16.1415394428194	10.2018826970459	2.24579118035869	-2.33642925340253	2.3083865462091	-2.43980920047702	5.75423710753711	0.312621102153961	1.35554195635413	1394.24946221671	23.233475560823	19.6069129190937	19.6069129190937	16.5805200359184	12.0188602801118	12.0188602801118	9.38432040360708	9.38432040360708	7.13576477884788	7.13576477884788	5.20543760633285	5.20543760633285	-3.53	126407194.459643	21.0334420348633	8.35477391141903	3.57962616657832	196.798739787604	15.1166080657073	11.3411052156162	5.64717722076773	11.5955165017542	5.55926689505201	0	13.762331438125	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	51.0785207020663	43.5956390021654	6.19684357161308	0	34.1341669895053	0	34.0330246434001	0	38.6488645205426	43.4433959411843	46.6405204225833	0	0	15.7759652299088	17.3231118303536	0	0	67.2597222497276	0	6.92373719969062	37.5495318188519	35.2568490295313	0	16.8110551591517	0	96.48	0	4.79453718407182	0	11.6011077242	23.0670982205219	63.0663991076542	5.68738627468356	10.5975381778749	11.490836847482	61.6110904597802	4.98397852094721	3.57624847400516	0	27.5055107037941	11.6022923457964	3.701739613526	1.12087792037944	8.49966818424111	5.93634814710561	6.06149327870471	2.1624879991141	0.458333333333333	34	1	10	1	1	2	1	3	4	10	1	10	4	1	1	2	6	2.75312	132.0197	5.11861534322943
CHEMBL4466803	Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCN(CCO)CC5)cc4)ncc3n12	13.3957238632698	-0.149917869727631	13.3957238632698	0.112856272595575	0.419944896800575	489.584	458.336	489.260071232	188	0	0.297581308172229	-0.39504454819934	0.39504454819934	0.297581308172229	1.02777777777778	1.77777777777778	2.5	16.2514533040556	10.1965413263248	2.24669257038394	-2.35388841543745	2.30860560587451	-2.46723420771995	5.75426505234092	0.188537138010163	1.28788766231175	1432.21215319832	24.6476891231961	20.4683400769667	20.4683400769667	17.6185248383792	12.7041022166455	12.7041022166455	9.64629206257332	9.64629206257332	7.42100671538159	7.42100671538159	5.51188711655745	5.51188711655745	-3.57	347149765.431715	22.8663083954953	9.47236727086926	4.07423747534176	207.957915654197	15.3232257296975	11.3411052156162	5.64717722076773	11.5955165017542	5.55926689505201	0	18.6622411689755	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	44.0308487193891	50.140395408078	12.803725536126	5.10652739484071	34.1341669895053	0	34.0330246434001	0	38.6488645205426	49.5473623289326	46.6405204225833	0	0	15.7759652299088	17.3231118303536	0	0	78.4702160323166	0	6.92373719969062	37.5495318188519	35.2568490295313	0	16.8110551591517	0	116.71	0	4.79453718407182	0	18.2079896887129	23.0670982205219	69.6111555135667	5.68738627468356	15.1646378256662	19.0564713366138	42.4306843401798	10.0905059157879	3.55573123340794	0	27.4064768606354	20.7354718655694	3.57129707376994	1.08968187422282	8.37033013945075	5.87873790152989	6.55893971808047	0	0.48	36	2	11	1	1	2	1	3	4	11	2	11	6	1	1	2	6	2.11562	138.0485	5.07365755337434
CHEMBL3911493	Cc1noc(C)c1CSC#N	8.30879724111867	0.664351851851852	8.30879724111867	0.664351851851852	0.633618468993379	168.221	160.157	168.035733876	58	0	0.137479076515775	-0.361131052237294	0.361131052237294	0.137479076515775	1.63636363636364	2.36363636363636	2.81818181818182	32.1664114910237	10.2257687207964	2.07031982267244	-1.90483046623904	2.1755858667788	-1.82188182357688	8.02491264470165	0.39230324243218	2.76719437068893	267.620947392567	8.26758471350162	6.41803055311419	7.23452713404192	5.25321885762406	3.18026459698696	4.16586315664045	2.18268621841354	2.94261067343822	1.46227275008591	2.02438489685171	0.812397273179045	1.43343498504372	-0.95	375.671825437753	8.14950248756219	3.44365247133777	1.74613066643375	69.37219483471	4.52309493697335	11.1615007154875	0	0	0	0	0	0	5.26189155473849	0	5.15666325712545	25.6093593487724	11.3163050984438	5.69392799484846	4.52309493697335	11.7618849493911	5.26189155473849	5.15666325712545	0	19.600328006128	0	17.0176269054199	0	5.40125329661305	0	0	0	11.7618849493911	5.15666325712545	5.75285360674679	24.5106192507328	17.0176269054199	4.52309493697335	0	0	0	49.82	0	0	0	0	5.75285360674679	17.0176269054199	11.7618849493911	0	19.2487276959943	5.15666325712545	9.78498649171183	4.91958144368859	1.19972222222222	0	14.0877579365079	1.91833333333333	1.47476851851852	0	0	3.73316987906274	0	0.428571428571429	11	0	3	0	0	0	0	1	1	4	0	4	2	0	0	0	1	2.00572	42.885	5.09691001300806
CHEMBL4078061	Cc1sc(-c2ccccc2)c(C(=O)c2ccccc2)c1C	12.8812807067271	0.107688019652306	12.8812807067271	0.107688019652306	0.601495068833832	292.403	276.275	292.092186132	104	0	0.194272154493301	-0.288547404695662	0.288547404695662	0.194272154493301	0.857142857142857	1.42857142857143	2.04761904761905	32.1335606136878	9.96933135109044	2.20808433284049	-2.05262019645751	2.36738087336199	-2.02852324450438	7.15715197885444	0.103440618278022	2.16797149260214	770.085856891143	14.8196264773794	12.089999272824	12.9064958537517	10.1815405503521	6.93373964074171	7.75023622166944	5.04854738849661	6.27329225988819	3.6843279673834	4.94065095393858	2.42706504952082	3.5901932271089	-2.19	98563.8153258845	13.7775651722721	5.66337597696065	2.54663863947342	128.44230324527	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	60.6636706846161	24.9743773827752	20.8811973707966	0	4.79453718407182	17.1200308242997	0	0	0	13.8474743993812	0	82.2311723534084	0	10.4405986853983	0	0	0	11.3367858779347	5.78324494636494	0	13.8474743993812	26.3620388528641	60.6636706846161	0	10.4405986853983	0	17.07	0	4.79453718407182	0	5.78324494636494	0	27.1309531604893	4.8771471937013	11.3367858779347	55.4546737473835	19.0564713366138	0	0	1.69624126039305	15.1521948223734	0	3.78811885865457	0.107688019652306	19.6420070389267	0	4.11375	0	0.105263157894737	21	0	1	0	0	0	2	1	3	2	0	2	3	0	0	0	3	5.26294	89.1035	4.40307318565703
CHEMBL4101032	Cc1sc(C#Cc2ccccc2)c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C	12.9628133660872	-0.481140681708864	12.9628133660872	0.038089024345823	0.28833742308475	361.422	346.302	361.07726434	128	0	0.268969521627041	-0.288522023127293	0.288522023127293	0.268969521627041	1	1.65384615384615	2.26923076923077	32.1335605229334	9.99018580835326	2.20196036300942	-2.02118753303688	2.29098749389272	-2.03846621521579	7.12669811194666	-0.384440375653032	2.00522351793836	1038.60051169752	18.6814337969452	14.276359180062	15.0928557609898	12.4692342505868	7.93317841268476	8.74967499361249	5.73650579413919	6.96125066553078	4.04684202711595	5.16952482589157	2.51770376009891	3.52896011661726	-3.23	891414.701685615	17.5884624341275	7.33995744173336	3.55745448729913	154.824388588422	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	11.3367858779347	24.1195355242405	49.5968284837803	28.1367843140185	15.363909734216	9.71784823288949	22.8074170989832	0	0	0	13.8474743993812	0	96.7197222391106	0	11.8408686377113	0	5.68738627468356	0	11.3367858779347	10.7065559951826	0	35.8026613058581	36.8026375382624	54.5973036161545	0	0	0	60.21	4.92331104881767	14.9088554528374	0	11.4706312210485	16.0040501770953	16.0040501770953	35.6022541517812	0	44.1793097416893	11.8408686377113	0	0	1.48859620391366	25.0190830476483	10.7875685160373	2.73015241742015	6.03460737880246	15.2470691735408	0	3.85958992930403	0	0.095238095238095	26	0	4	0	0	0	2	1	3	4	0	5	3	0	0	0	3	4.90394	102.7439	4.47625353318843
CHEMBL4062913	Cc1sc(C#Cc2ccccc2)c(C(=O)c2ccccc2)c1C	12.8515132905014	0.046121924078274	12.8515132905014	0.046121924078274	0.480365536440501	316.425	300.297	316.092186132	112	0	0.194915859310084	-0.288522094998861	0.288522094998861	0.194915859310084	0.869565217391304	1.47826086956522	2.1304347826087	32.1335602873719	9.99356996704486	2.1907573590406	-2.01534002805711	2.28562956478606	-2.03166624600611	7.12669186120789	0.103368810239243	2.04865801903999	893.50978273295	16.2338400397525	13.089999272824	13.9064958537517	11.1647037979464	7.43373964074171	8.25023622166944	5.29854738849661	6.52329225988819	3.74250787349363	4.86519067226925	2.37271035533724	3.38396671185558	-2.63	255988.636098931	15.272787255986	6.64230625980551	3.25545974583907	140.171412865923	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	54.4513708665485	37.4640943468571	16.0040501770953	10.4405986853983	4.79453718407182	17.1200308242997	0	0	0	13.8474743993812	0	92.6717710388067	0	11.8408686377113	0	0	0	11.3367858779347	5.78324494636494	0	25.6883430370925	36.8026375382624	60.6636706846161	0	0	0	17.07	0	4.79453718407182	0	5.78324494636494	5.563451491697	26.4446488624936	0	11.3367858779347	74.5111450839974	11.8408686377113	0	0	1.58877881708239	14.8370215524481	0	3.42483628327874	6.39210414567061	19.2243482037877	0	4.03291099773243	0	0.095238095238095	23	0	1	0	0	0	2	1	3	2	0	2	2	0	0	0	3	4.99574	96.0895	4.50196527631297
CHEMBL4239576	Cl.Clc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2	6.14382179767972	0	6.14382179767972	0	0.3953196361986	355.224	343.128	354.032668364	118	0	0.128825067306234	-0.48811668286297	0.48811668286297	0.128825067306234	0.958333333333333	1.83333333333333	2.75	35.4957171090459	9.99538368792816	2.20048470667344	-2.20524173794449	2.39175046246622	-2.07069427095416	6.3054502044471	0.301547698619688	1.45799901909068E-06	1095.33487591161	15.3885405781318	12.4921474488301	14.0645729757762	11.2928263356837	7.39576373460838	7.77372820761761	5.63340616240433	6.06984194287632	4.23098609828792	4.46608320107565	3.13966352590863	3.31176654986149	-2.36	405954.977699976	15.1843160735369	5.61944506996762	2.20424090163685	149.22013802073	4.73686295380005	12.3563937977968	0	0	0	0	4.98397852094721	4.98397852094721	0	12.40703316118	29.8000410956173	30.331835342308	26.9219847260649	22.9241730016941	4.73686295380005	45.8138229155746	0	9.96795704189442	0	6.60688196451292	0	65.3138649247443	0	17.0068913198294	4.73686295380005	0	5.74951183328391	24.0079730514125	9.96795704189442	6.60688196451292	0	5.563451491697	54.727780119306	5.02263331374133	33.0632293507076	0	35.01	0	0	0	12.40703316118	11.6295152782542	44.3761926756885	0	0	42.5950459823827	17.1167126578704	21.3217813649798	5.85162942491812	6.14382179767972	9.35916971984267	2.88828934775965	4.79903460149492	0.821757737045436	15.8990101924991	1.83098214285714	0.517416147014361	0	0.052631578947369	24	0	3	0	1	1	2	2	4	3	0	5	0	0	0	0	5	5.4176	99.07	5.77702355010661
CHEMBL4244954	Cl.Fc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2	13.6151348055037	-0.292839435029189	13.6151348055037	0	0.427521824054889	338.769	326.673	338.062218904	118	0	0.128929198020695	-0.488114866669893	0.488114866669893	0.128929198020695	0.958333333333333	1.83333333333333	2.75	35.45300111365	9.99399664661723	2.20318166975284	-2.20331047893562	2.38198229581571	-2.07411047056228	6.04571722219962	0.301004815030344	1.45799901909068E-06	1097.33487591161	15.3885405781318	12.4921474488301	13.3086440297578	11.2928263356837	7.39576373460838	7.39576373460838	5.63340616240433	5.63340616240433	4.23098609828792	4.23098609828792	3.13966352590863	3.13966352590863	-2.72	405954.977699976	14.8460240630318	5.42413140783584	2.1082559934322	143.082407196774	4.73686295380005	18.1736146388427	0	0	0	0	4.98397852094721	9.37439356862203	0	12.40703316118	18.1991012053848	30.331835342308	21.8993514123236	22.9241730016941	9.12727800147487	34.2128830253421	0	9.96795704189442	0	6.60688196451292	0	66.1084524520489	0	17.0068913198294	4.73686295380005	4.39041504767482	5.74951183328391	12.40703316118	9.96795704189442	6.60688196451292	5.8172208410459	5.563451491697	54.727780119306	0	33.0632293507076	0	35.01	0	4.39041504767482	0	18.2242540022259	17.9198452894938	33.0632293507076	12.1327341369232	12.2632106400747	24.2654682738464	11.0503455894088	9.72084147474726	19.3587395390638	0	9.20313405454774	2.10013169774083	4.17414483077182	0.373362746460691	14.5822178097976	1.77021825396825	0.438051067649282	0	0.052631578947369	24	0	3	0	1	1	2	2	4	3	0	5	0	0	0	0	5	4.9033	94.0180000000001	5.89517159634634
CHEMBL1910608	Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12	10.7787886320517	-0.45259166382092	10.7787886320517	0	0.245973812382529	444.702	433.614	442.956683372	130	0	0.268967491294918	-0.368703408777925	0.368703408777925	0.268967491294918	1.48	2.16	2.76	79.9187322614328	10.10849809174	2.1575262486889	-2.00252151365566	2.3018978410852	-2.25034390731327	9.1085565591028	-0.384430872832063	2.25333142132393E-06	966.826652170378	17.2672202345721	12.3412639011919	15.5602536021621	11.4523974981812	6.50781007346314	8.11730492394822	4.62116158255848	7.00949803787675	3.05847051740799	4.51980175953731	2.07549003159114	3.43344565424523	-2.5	320000.280905409	18.8331824354912	7.59115731989078	3.94897959183674	159.310732167596	5.73366747716219	0	4.96087292277203	5.95955456874384	5.68738627468356	0	19.9242964808189	10.4097699180576	5.10140752573972	12.40703316118	11.3367858779347	28.0626780348726	23.8930292002333	26.3121828358866	4.92331104881767	62.4961772827988	5.40928360579152	14.8104645243194	10.8350750029019	0	0	50.0569733269103	0	11.2573794865455	11.1594588742726	5.68738627468356	0	39.6737629370641	26.4821393243058	0	15.5236018745571	5.69392799484846	39.350134589036	0	16.2182524093175	0	134.7	4.92331104881767	10.1143182687656	0	24.0539740046074	11.3878559896969	14.3107396323058	29.6841205943933	12.1327341369232	10.5975381778749	31.4411213417467	11.1429510829537	2.72778808536475	4.84498898759203	15.6155546989774	21.8120743815031	9.57339826017591	-0.282042346131902	6.11665409528009	3.3415838372386	0	0	0	25	4	9	0	0	0	1	2	3	7	3	12	4	0	0	0	3	2.97227	102.7512	6.72999699989494
CHEMBL3735194	Cl.NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1	14.1742168534009	-4.56847217291246	14.1742168534009	0	0.23172262764894	579.026000000001	552.818	578.180871792	210	0	0.417973358598684	-0.368492229043465	0.417973358598684	0.368492229043465	0.902439024390244	1.65853658536585	2.41463414634146	35.4530019664021	10.0037559616885	2.35348483387821	-2.31491650306055	2.39967266081626	-2.43768528127861	6.07997622643577	-0.136637397308942	3.37499301576508E-06	1754.64952732642	27.8547959043826	21.7033616798562	22.519858260784	19.275008148918	12.7946450262991	12.7946450262991	9.65148250123512	9.65148250123512	7.08620911605925	7.08620911605925	5.08922238667953	5.08922238667953	-4.41	1320125946.76359	28.1306833949188	11.2255777924931	5.61190028629993	239.542708385643	21.2671544160253	0	0	0	5.90717972935151	6.17629851744348	14.7624942259662	0	13.1712451430245	12.40703316118	24.2654682738464	48.0280209709283	66.2833852368702	27.8476906933101	17.9657823270963	57.1822215787443	0	15.2847456459007	5.73366747716219	6.17629851744348	36.3957239585071	90.2506278796979	0	11.126902983394	21.2671544160253	30.2334039670751	0	12.40703316118	42.0541623948962	6.17629851744348	0	15.9214401674658	79.1237248963039	0	32.9327528475561	0	96.17	17.646929738492	17.9657823270963	0	35.0326434769277	37.0819505557314	28.0961949839367	12.2632106400747	23.2294874393868	42.4645694792313	20.6015342499071	5.73366747716219	42.5226505602028	0	23.0149483174134	7.72494500173976	8.64781192616734	-0.747077212701987	19.3940176878502	-1.47478291590983	2.16748663523833	0	0.166666666666667	41	4	7	0	1	1	3	2	5	6	3	11	5	0	1	1	6	6.1427	158.0553	6.21467016498923
CHEMBL2430837	Cl.NC1C2CC3CC(C2)CC1(c1ccccc1)C3	6.63405706727135	0	6.63405706727135	0	0.824470828162487	263.812	241.636	263.144077384	98	0	0.016521506059715	-0.32662904539824	0.32662904539824	0.016521506059715	0.944444444444444	1.55555555555556	2.16666666666667	35.4530008069551	9.45705071107706	2.5570293596753	-2.60229102217085	2.59505447392056	-2.6143835444887	5.85302746302438	-0.024654245181071	9.99999548500209E-07	415.982917799288	11.4578191578136	10.7172848882929	11.5337814692206	8.27762355753776	7.08911850868189	7.08911850868189	6.65543360980732	6.65543360980732	5.73932700336276	5.73932700336276	5.27810788289245	5.27810788289245	-0.53	15331.0186847468	12.5010991664312	4.24550462295711	1.56666978457146	115.556314752438	5.73366747716219	0	0	0	0	0	0	0	0	12.40703316118	30.331835342308	55.4212777448112	11.4568312985447	0	0	12.40703316118	0	0	23.4873856156464	43.5609394131748	0	35.895286834005	0	0	5.73366747716219	0	0	12.40703316118	6.04184082914796	5.41499046939678	17.7537181384842	37.667559606327	30.331835342308	0	0	0	26.02	0	0	0	12.40703316118	11.4568312985447	17.7537181384842	37.667559606327	0	0	30.331835342308	5.73366747716219	0	0	0	0	8.48343206727135	2.73747071050642	11.52248606387	7.00661115835223	0	0	0.625	18	2	1	4	0	4	1	0	1	1	1	2	1	4	0	4	5	3.5134	76.8984000000001	4.08134070657818
CHEMBL2430842	Cl.N[C@@H]1c2ccccc2C23CC4CC(CC(C4)[C@H]12)C3	6.64632133408919	0	6.64632133408919	0	0.765405867845908	275.823	253.647	275.144077384	102	0	0.033722631924799	-0.323671481088227	0.323671481088227	0.033722631924799	1	1.68421052631579	2.42105263157895	35.4530008581495	9.4460163391229	2.62230411607366	-2.59782195340493	2.68756870484999	-2.5432819134613	5.85303702491187	-0.060608096341403	9.67999546946883E-07	511.748279381165	11.9054129150063	11.2172848882929	12.0337814692206	8.77762355753776	7.6277936432767	7.6277936432767	7.40244207773547	7.40244207773547	6.63382770563505	6.63382770563505	6.5508239980226	6.5508239980226	-0.53	33866.3180589848	12.2289344345692	3.7666713294406	1.31110645904937	120.915425713305	5.73366747716219	0	0	0	0	0	0	0	0	12.40703316118	24.2654682738464	66.9026352826696	11.4568312985447	0	0	12.40703316118	0	0	29.4052916618077	43.5609394131748	0	35.3923712572404	0	0	5.73366747716219	0	0	12.40703316118	0	5.41499046939678	23.6716241846456	49.272851927172	24.2654682738464	0	0	0	26.02	0	0	0	12.40703316118	11.4568312985447	23.6716241846456	37.667559606327	5.563451491697	0	24.2654682738464	5.73366747716219	0	0	0	0	10.2596546674225	3.71811318972033	9.42268305933485	7.3495490835223	0	0	0.647058823529412	19	2	1	5	0	5	1	0	1	1	1	2	0	4	0	4	6	3.8157	79.3414	4.67080558491155
CHEMBL3781571	Cl.Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1	14.0954102690388	-4.49999223464085	14.0954102690388	0	0.233135961436066	551.016	524.808	550.185957172	200	0	0.417973358619973	-0.395773523322563	0.417973358619973	0.395773523322563	0.846153846153846	1.61538461538462	2.41025641025641	35.4530018644747	10.0160358595184	2.35261630799422	-2.31482643833408	2.40253189122111	-2.43767581276662	6.00791457736832	-0.136633815439029	3.08166065480111E-06	1650.40778709651	26.277445635193	20.7951133893924	21.6116099703201	18.364324546395	12.3405208810672	12.3405208810672	9.32889839779066	9.32889839779066	6.85007384178096	6.85007384178096	4.92264645016073	4.92264645016073	-4.08	552236614.972421	26.5240757175496	10.588879846285	5.2780057710037	229.016244171203	21.2671544160253	0	0	0	0	6.17629851744348	9.96795704189442	0	13.1712451430245	12.40703316118	24.2654682738464	48.0280209709283	60.0865416652571	34.1684690479097	13.1712451430245	56.9624281240763	0	15.2847456459007	0	6.17629851744348	42.1293914356693	84.6871763880009	0	11.126902983394	21.2671544160253	35.9207902417587	0	12.40703316118	36.1469826655447	6.17629851744348	0	5.563451491697	79.1237248963039	0	32.9327528475561	0	79.1	11.7397500091405	13.1712451430245	0	18.0944194358635	54.144109379782	28.0961949839367	12.2632106400747	17.1631203709252	42.4645694792313	26.6679013183687	5.73366747716219	42.2862308071164	0	10.7480317609768	8.04710433892046	10.3333540942475	0	20.0211181576881	-1.17810081714439	2.3255949915285	0	0.172413793103448	39	4	6	0	1	1	3	2	5	6	3	10	4	0	1	1	6	6.626	153.9498	5.46344155742847
CHEMBL3233708	Cl.O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NCc2ccc(Cl)cc2)cc1)NO	11.1341029525522	-0.576656580952706	11.1341029525522	0	0.127707715407595	512.437	485.221	511.142947084	182	0	0.266863338093016	-0.491961822086188	0.491961822086188	0.266863338093016	1.05714285714286	1.8	2.54285714285714	35.4957177098697	10.048670509952	2.13743232033724	-2.19575157098814	2.20257278681539	-2.35794564970092	6.3009014826567	-0.123630109628965	3.42249321082229E-06	1254.91280804562	23.7525016088107	18.9088475904944	20.4812731174406	16.6016880859736	10.9834628976097	11.3614273706189	7.95733924593491	8.39377502640689	5.51798675821968	5.76996307355917	3.70158335962429	3.82757151729403	-3.29	71967678.3018201	26.3171205522948	12.9736649368114	7.60053306734679	214.880831680838	15.0376300787536	12.3563937977968	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	12.40703316118	54.0655093694638	59.5190315471589	40.7850191593299	0	14.7386531626492	46.8940978196789	0	15.7808637230747	0	19.0074188579865	6.60688196451292	106.782256288819	0	5.74951183328391	15.5337481559276	0	5.74951183328391	24.0079730514125	28.7471340687369	17.7601152129104	0	16.690354475091	85.0692684999863	5.02263331374133	16.9789450389149	0	86.38	5.90717972935151	4.79453718407182	0	18.4488739903279	13.1516383704255	33.8365704709615	17.0256958129957	11.5561167049551	60.6636706846161	28.6303448334898	21.5450558688099	6.10110415616864	6.01698303677826	14.4779509566244	14.1232651348814	5.89492657561879	0.160361311501694	23.5904911255761	5.73272954484978	1.17996593577868	0	0.148148148148148	35	4	6	0	0	0	3	1	4	4	4	8	10	0	0	0	4	5.5416	142.2306	6.43179827593301
CHEMBL2036328	Cl.O=C1/C(=C/c2ccc(Br)cc2)CNC/C1=C\c1ccc(Br)cc1	12.6730089443185	0	12.6730089443185	0	0.607214143566513	469.604	453.476	466.928716012	124	0	0.187125881883076	-0.308327720931868	0.308327720931868	0.187125881883076	0.75	1.125	1.5	79.9197616779215	9.95502249724511	2.19487517500159	-2.17794093736843	2.19432435999969	-2.32321321448419	9.10448365412068	-0.112152884522905	2.08333152229329E-06	714.51901632663	16.2338400397525	12.7601417812155	16.7486314403727	11.1141935407296	7.29373712908534	8.87973366820005	5.37493193321062	7.206282990794	3.63600903353252	4.69334005960899	2.45215952511426	2.98082503815249	-1.2	200702.682024085	19.1290728055928	8.76668649613326	4.89861591695502	164.257627655923	5.31678860400633	0	5.78324494636494	0	0	0	4.79453718407182	0	0	12.40703316118	56.1253560697451	47.5444114709082	33.1811609036285	0	4.79453718407182	62.2022061171114	0	5.31678860400633	0	0	13.0895128118252	79.7494876228902	0	0	5.31678860400633	0	0	44.2669209570787	18.8727577581901	4.79453718407182	0	11.126902983394	68.6225846394962	0	12.1520402136678	0	29.1	0	4.79453718407182	0	18.1902781075449	13.0895128118252	31.2185510751974	0	0	60.6829767613606	37.176676399905	0	2.06216471516165	6.84349679664962	12.6730089443185	3.30267589443185	3.64847373445858	0.119988425925926	15.8999337362614	3.9094341563786	1.20749026308054	0	0.105263157894737	24	1	2	0	1	1	2	0	2	2	1	5	2	0	1	1	3	5.2727	109.3627	5.70996538863748
CHEMBL512585	Cl.O=C1/C(=C/c2ccc(Cl)cc2)CNC/C1=C\c1ccc(Cl)cc1	12.6394012625626	0	12.6394012625626	0	0.738282313770317	380.702	364.574	379.029747172	124	0	0.187125881907879	-0.30832772093182	0.30832772093182	0.187125881907879	0.75	1.125	1.5	35.4968339285557	9.95490153796788	2.19496732967384	-2.17784216897492	2.19188174040475	-2.32320928867205	6.30475954363351	-0.11215289183453	2.08333152229329E-06	711.764128824467	16.2338400397525	12.7601417812155	15.0884962541802	11.1141935407296	7.29373712908534	8.0496660751038	5.37493193321062	6.24780349415459	3.63600903353252	4.13996166421149	2.45215952511426	2.70413584045374	-1.58	200702.682024085	18.7542957219045	8.49776899507962	4.71369600393298	157.129064898404	5.31678860400633	0	5.78324494636494	0	0	0	4.79453718407182	0	0	12.40703316118	47.4673480543115	47.5444114709082	34.2809884994463	0	4.79453718407182	53.5441981016777	0	5.31678860400633	0	0	13.0895128118252	80.8493152187081	0	0	5.31678860400633	0	0	35.608912941645	18.8727577581901	4.79453718407182	0	11.126902983394	59.6771456078314	10.0452666274827	12.1520402136678	0	29.1	0	4.79453718407182	0	18.1902781075449	23.1347794393078	22.2731120435325	0	0	60.6829767613606	5.31678860400633	23.201879780465	0	11.7783001691419	12.6394012625626	4.63678848339322	3.42792390394242	0.077453703703704	14.8846933973031	3.80659465020576	1.1377333186361	0	0.105263157894737	24	1	2	0	1	1	2	0	2	2	1	5	2	0	1	1	3	5.0545	103.9827	5.44009337496389
CHEMBL2036327	Cl.O=C1/C(=C/c2ccc(F)cc2)CNC/C1=C\c1ccc(F)cc1	12.9388691881314	-0.30820335670489	12.9388691881314	0	0.831103140910942	347.792	331.664	347.088848252	124	0	0.187125882008541	-0.308327720931625	0.308327720931625	0.187125882008541	0.75	1.125	1.5	35.4530011236763	9.95452574745626	2.19534023291982	-2.17751080316463	2.17659221140831	-2.32325167425881	6.141567021807	-0.112153641534797	2.08333152229329E-06	714.51901632663	16.2338400397525	12.7601417812155	13.5766383621433	11.1141935407296	7.29373712908534	7.29373712908534	5.37493193321062	5.37493193321062	3.63600903353252	3.63600903353252	2.45215952511426	2.45215952511426	-2.3	200702.682024085	18.0446602883813	7.99437052811751	4.37087539417165	144.853603250493	5.31678860400633	11.6344416820918	5.78324494636494	0	0	0	4.79453718407182	8.78083009534964	0	12.40703316118	24.2654682738464	47.5444114709082	24.2357218719637	0	13.5753672794215	30.3423183212127	0	5.31678860400633	0	0	13.0895128118252	82.4384902733172	0	0	5.31678860400633	8.78083009534964	0	12.40703316118	18.8727577581901	4.79453718407182	11.6344416820918	11.126902983394	59.6771456078314	0	12.1520402136678	0	29.1	0	13.5753672794215	0	29.8247197896367	24.2357218719637	11.126902983394	24.2654682738464	36.4175084875142	0	5.31678860400633	0	25.8777383762627	0	12.5433793146888	3.17304626480222	2.79778153103911	-0.660480787483853	11.9840067145652	3.51276748971193	0.938427763080541	0	0.105263157894737	24	1	2	0	1	1	2	0	2	2	1	5	2	0	1	1	3	4.0259	93.8787	5.54211810326601
CHEMBL2036329	Cl.O=C1/C(=C/c2ccc(O)cc2)CNC/C1=C\c1ccc(O)cc1	12.5927620307382	0	12.5927620307382	0	0.732554500758629	343.81	325.666	343.097521116	124	0	0.187125882075944	-0.507966250769389	0.507966250769389	0.187125882075944	0.75	1.125	1.5	35.4530011030417	9.9542030667262	2.19515716093477	-2.17776918164247	2.19371308973957	-2.32319330084182	6.14171333008784	-0.1121540413089	2.08333152229329E-06	711.764128824467	16.2338400397525	12.898640026197	13.7151366071247	11.1141935407296	7.36298625157608	7.36298625157608	5.45489393223296	5.45489393223296	3.682175115193	3.682175115193	2.4752425659445	2.4752425659445	-2.56	200702.682024085	17.7885626952126	7.81462851815163	4.24956309221597	146.110999949033	15.5298433936877	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	12.40703316118	24.2654682738464	47.5444114709082	24.2357218719637	0	15.0075919737532	30.3423183212127	0	5.31678860400633	0	0	13.0895128118252	70.8040485912254	0	11.4990236665678	5.31678860400633	0	11.4990236665678	12.40703316118	29.0858125478715	4.79453718407182	0	11.126902983394	59.6771456078314	0	12.1520402136678	0	69.56	0	15.0075919737532	0	29.6893017741127	24.2357218719637	11.126902983394	0	48.5309365476929	12.1520402136678	5.31678860400633	0	0	0	12.5927620307382	21.8490277077379	3.12185475138938	0.422427375781453	13.4757884371161	3.66387860082304	1.04092776308054	0	0.105263157894737	24	3	4	0	1	1	2	0	2	4	3	5	2	0	1	1	3	3.1589	97.2923	5.22621355501881
CHEMBL1914689	Cl.O=C1Nc2ccc(F)cc2/C1=C/c1ccc(C(=O)NCCN2CCCCC2)c(=O)[nH]1	13.5560787432779	-0.543802490131855	13.5560787432779	0	0.615296104838787	446.91	422.718	446.152096528	164	0	0.260749203116696	-0.350577999929812	0.350577999929812	0.260749203116696	1.12903225806452	1.90322580645161	2.64516129032258	35.4530014677345	10.0546666238415	2.24362144069199	-2.25741728629043	2.32670775500132	-2.38440839740683	6.34361046524037	-0.110331432068885	2.72249570093218E-06	1076.66596374797	21.087211190881	16.8720203138082	17.688516894736	14.508040390847	10.0796591042694	10.0796591042694	7.516718787077	7.516718787077	5.40340053359687	5.40340053359687	3.81674420782646	3.81674420782646	-2.97	8072277.51360637	22.7093406393806	9.8912616386354	5.20668137601748	184.683996218654	20.5174654598104	11.3806723327429	0	0	17.373626353755	0	14.3836115522155	4.39041504767482	0	12.40703316118	6.42082162292601	62.3390115068191	30.0342785730542	5.57310453006927	13.9794894158185	41.5579035314697	0	15.200676855804	0	19.262464868778	31.4958142276566	63.3236912407202	0	0	16.1928441030647	10.0778013223584	0	12.40703316118	47.877273334151	4.79453718407182	5.8172208410459	40.8778330310923	35.1263725263799	0	11.6491246369032	0	94.3	17.2836674654494	18.7740265998903	0	29.4507689122978	23.4895221671416	19.6342692177377	49.6039532494584	6.06636706846161	0	20.5174654598104	0	13.5560787432779	0	41.8385233105542	5.43947285522372	1.01564644751979	-1.26788367124461	7.00668419690787	5.08573402930686	3.32574408845426	0	0.318181818181818	31	3	7	0	2	2	1	1	2	4	3	9	5	0	1	1	4	2.6442	119.8356	4.55284196865778
CHEMBL1914688	Cl.O=C1Nc2ccc(F)cc2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)c(=O)[nH]1	13.5499059037717	-0.563802490131855	13.5499059037717	0	0.601230295226607	448.882	426.706	448.131361084	164	0	0.260749203116697	-0.378792718012061	0.378792718012061	0.260749203116697	1.19354838709677	1.96774193548387	2.70967741935484	35.4530014782228	10.0546971843905	2.24364882269246	-2.25910492483297	2.3265819356479	-2.41516325465229	6.3436092520624	-0.110331843052315	2.72249570093218E-06	1079.2896809818	21.087211190881	16.5731618230855	17.3896584040133	14.508040390847	9.65700937345899	9.65700937345899	7.06843105099297	7.06843105099297	5.0584220880099	5.0584220880099	3.45850752651659	3.45850752651659	-3.01	8072277.51360637	22.6702200711341	9.86462438588936	5.18965016350304	183.432599333764	20.3544186827599	11.3806723327429	0	0	17.373626353755	0	19.2835212830659	4.39041504767482	0	12.40703316118	0	36.4078554491419	43.1237913848793	18.7868684590951	18.7163523696185	41.5579035314697	0	15.200676855804	0	0	44.7095781566825	63.3236912407202	0	0	16.1928441030647	10.0778013223584	0	12.40703316118	61.0910372631768	9.53140013787187	5.8172208410459	21.6153681623143	35.1263725263799	0	11.6491246369032	0	103.53	17.2836674654494	18.7740265998903	0	29.4507689122978	43.24804250208	13.0895128118252	36.4078554491419	0	0	20.5174654598104	4.73686295380005	18.8299898725748	0	41.6479616012899	5.39084402869311	0.93016073008467	-1.31494297535841	6.94924951655695	1.46043472026749	4.10630250589153	0	0.285714285714286	31	3	8	0	2	2	1	1	2	5	3	10	5	0	1	1	4	1.4905	116.8036	4.44855000202713
CHEMBL2297072	Clc1cc2nc(NCCBr)sc2cc1Cl	5.92029708539794	0.543063140379609	5.92029708539794	0.543063140379609	0.845385453649049	326.046	318.99	323.889036684	80	0	0.183320516591527	-0.360648665365747	0.360648665365747	0.183320516591527	1.33333333333333	2.06666666666667	2.8	79.9187297260458	10.323854506561	2.06146504232968	-1.94658864665171	2.32287837233097	-2.00303328525223	9.08904651624592	1.22312993631929	2.37810625655306	447.162234414435	10.836498814254	7.55826940574385	11.4726204178232	7.20270860040723	4.258941529858	6.95283596455058	2.86881854478803	5.50686594975296	1.80121279409123	3.89573837693137	1.15337290539283	2.65032623364035	-0.03	3529.30580105967	11.4552555021567	4.86873620439508	2.55858455654195	109.726905374396	5.31678860400633	0	5.13155847983933	0	0	0	0	4.98397852094721	0	0	50.4686095563491	12.1327341369232	11.874846052974	20.261887261568	0	65.8167886702738	0	4.98397852094721	0	0	17.1916346569803	22.1780007644059	0	0	5.31678860400633	5.13155847983933	0	50.4686095563491	16.8588245739212	0	0	0	12.1327341369232	10.0452666274827	10.2166206340854	0	24.92	0	0	0	0	10.0452666274827	27.2230251668987	0	17.4031529463964	6.06636706846161	26.2307110229029	23.201879780465	1.04303004535147	16.7463332056073	4.39566358024691	6.09417487262395	0.880993008314437	0	3.63019597190728	0	0.84849820483749	0	0.222222222222222	15	1	2	0	0	0	1	1	2	3	1	6	3	0	0	0	2	4.4099	71.9237	4.61978875828839
CHEMBL2297078	Clc1cc2nc(NCCCBr)sc2cc1Cl	5.94404593755589	0.547661905811708	5.94404593755589	0.547661905811708	0.638862862853513	340.073	331.001	337.904686748	86	0	0.183293184173622	-0.361458408028012	0.361458408028012	0.183293184173622	1.3125	2.0625	2.8125	79.9187297414576	10.3236246695808	2.06284222968145	-1.97231969988523	2.3234034034026	-2.00188538011064	9.08887608440801	0.996464222738133	2.2264315928718	461.769840831989	11.5436055954405	8.2653761869304	12.1797271990097	7.70270860040723	4.758941529858	7.45283596455058	3.2223719353813	5.86041934034623	2.01712899209177	4.27588989402644	1.2613310043931	2.84040199218788	-0.03	5767.44286646043	12.4275303431582	5.53723075223139	2.80013756508852	116.091847488793	5.31678860400633	0	5.13155847983933	0	0	0	0	4.98397852094721	0	0	50.4686095563491	18.5535557598492	11.874846052974	20.261887261568	0	65.8167886702738	0	4.98397852094721	0	6.42082162292601	17.1916346569803	22.1780007644059	0	0	5.31678860400633	5.13155847983933	0	50.4686095563491	16.8588245739212	0	0	6.42082162292601	12.1327341369232	10.0452666274827	10.2166206340854	0	24.92	0	0	0	0	10.0452666274827	33.6438467898247	0	17.4031529463964	6.06636706846161	26.2307110229029	23.201879780465	1.05161316609977	16.8485515435598	4.43548784328546	6.28675579491056	0.889576129062736	0	3.65073995338876	1.06690236485541	0.909262093726379	0	0.3	16	1	2	0	0	0	1	1	2	3	1	6	4	0	0	0	2	4.8	76.5407	4.55284196865778
CHEMBL1087019	Clc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	5.8957647125066	0.589766471403376	5.8957647125066	0.589766471403376	0.555727074767523	294.741	283.653	294.055990652	102	0	0.226001545069237	-0.443838131977123	0.443838131977123	0.226001545069237	1	1.80952380952381	2.66666666666667	35.4956913912525	10.1265315085736	2.1151440817913	-1.9470988315039	2.29965320363157	-1.78507678797915	6.30161842424186	0.574770455373784	1.788437311199	905.852880080057	14.2338400397525	11.0069290508693	11.7628579968878	10.3096630880893	6.590765115652	6.96872958866123	4.79272571072811	5.22916149120009	3.46055320616056	3.71252952150004	2.4059374983028	2.53192565597254	-2.52	165642.74680655	12.2381640190173	4.79056123248015	2.11716050540862	125.75365995628	9.40112945800056	11.9570909904875	0	5.89072392202591	0	0	0	4.98397852094721	0	0	29.8000410956173	30.331835342308	33.2493048008295	0	4.41715093705335	22.5038648223136	0	9.96795704189442	0	0	0	66.0135764286863	0	22.7115549002684	0	0	0	11.6009398902325	9.96795704189442	0	0	0	65.4080940519984	5.02263331374133	33.6144798323494	0	41.82	0	0	0	0	10.9133572357672	27.7237559103235	0	6.26316299563906	48.6614130508444	16.034324110356	16.0180908272859	5.59519959372638	5.8957647125066	7.81703382906575	1.82927252407952	3.84814604536166	0.589766471403376	15.5699405430975	3.632654058537	0	0	0	21	1	3	0	0	0	2	2	4	2	1	4	2	0	0	0	4	5.1433	84.2417	3.82217502813532
CHEMBL1822692	Clc1ccc(-c2nc3sc(C4CC4)nn3c2Br)cc1	5.91144105298183	0.664427680571259	5.91144105298183	0.664427680571259	0.664471273161954	354.66	345.588	352.938908068	96	0	0.213326851741585	-0.216154488335618	0.216154488335618	0.213326851741585	1.26315789473684	2	2.63157894736842	79.9187312085045	10.1609863060399	2.28368238902325	-1.97559900387167	2.42572039138577	-1.86657973248793	9.10303762258699	0.889394314436697	1.83626557460771	758.135342158723	12.9827631841959	9.80678293130342	12.9652049973643	9.22034669061228	6.03078567279144	8.01824499628575	4.6670641836191	6.84218766935636	3.2086633759295	5.24304776422805	2.02532361695001	3.90093472870397	-0.91	55234.7181385365	11.87871691936	4.29649901662326	2.00189061982282	126.914579543666	0	15.3047477106851	0	4.96087292277203	0	0	0	4.98397852094721	9.61407970191666	0	35.0704599050905	40.9043212807246	16.5039908515997	0	0	43.8285425888886	0	14.5980582228639	0	18.7595492920134	0	38.8989213034244	0	11.2573794865455	0	0	0	38.8676696661166	14.5980582228639	0	0	23.7671729888662	28.8686642928303	5.02263331374133	16.2182524093175	0	30.19	0	0	0	0	5.91790604616139	25.8440817420427	17.8492669427048	11.3367858779347	28.7808661674621	26.0126042271976	11.6009398902325	2.80129109977324	11.1983910832511	5.61528722600151	6.56910755287304	1.95806531872008	0.664427680571259	7.69674718652893	2.52446063005857	0	0	0.230769230769231	19	0	3	1	0	1	1	2	3	4	0	6	2	1	0	1	4	4.7511	80.985	5.65364702554936
CHEMBL1253965	Clc1ccc(-c2nnc(-c3c[nH]c4ccccc34)s2)cc1	5.91415331794878	0.722330914102199	5.91415331794878	0.722330914102199	0.56530262737334	311.797	301.717	311.028396	102	0	0.149778565140285	-0.360452141599512	0.360452141599512	0.149778565140285	0.904761904761905	1.66666666666667	2.52380952380952	35.4956917065064	10.1673797291852	2.11841187923134	-1.94230560368686	2.33709827280089	-1.75994286845389	7.17567718364091	1.10039957861215	1.788437311199	908.58486087915	14.2338400397525	10.8767923771796	12.4492179041258	10.3096630880893	6.47051186589361	7.66497291983056	4.66719427743607	6.08115086527396	3.33582389580553	4.59341332160678	2.28965349282904	3.29485658655453	-2.17	165642.74680655	12.5616166294792	4.98478346766206	2.22318546894559	129.787795511966	4.98397852094721	10.0152473937055	0	0	0	0	0	0	0	10.1973636166021	53.2695611104753	18.1991012053848	33.2493048008295	0	0	33.8406507002483	0	15.1813421375493	0	0	0	59.7504134330473	0	21.1421503770995	0	0	0	22.9377257681672	15.1813421375493	0	0	0	54.727780119306	5.02263331374133	32.0450753091806	0	41.57	0	0	0	0	0	37.0677086229219	0	11.3367858779347	42.5950459823827	27.3140762744725	11.6009398902325	0	7.49324817811507	3.26457918053968	12.3087191731095	3.22411826758388	0	15.8374884928329	1.98295781893004	0	0	0	21	1	3	0	0	0	2	2	4	3	1	5	2	0	0	0	4	5.0068	87.6477	4.00348832784582
CHEMBL1088183	Clc1ccc(Cn2cc(-c3coc(-c4ccc(Cl)cc4)n3)c3ccccc32)cc1	6.02252286351323	0.575184292852944	6.02252286351323	0.575184292852944	0.305644565927695	419.311	403.183	418.063968492	142	0	0.226001545970765	-0.443838130958011	0.443838130958011	0.226001545970765	0.827586206896552	1.51724137931034	2.27586206896552	35.4967846514092	10.1254452079696	2.14718814615742	-2.05182603331735	2.32407320640203	-1.96823417554821	6.30425350838654	0.574761589148413	1.55343430872243	1284.98474992432	19.7943179720676	15.3486149773235	16.8604728693605	14.1698364333955	9.21402626671497	9.96995521273343	6.85908287488337	7.73195443582734	4.92607074315954	5.43002337383851	3.49071204807253	3.74268836341201	-3.01	9307489.12936476	18.0462039074712	7.43222464538506	3.55080589279995	177.688933990217	8.9842505848447	11.9570909904875	0	5.89072392202591	0	0	0	4.98397852094721	0	0	53.5337151227731	48.0280209709283	44.8166945204834	0	4.41715093705335	34.1048047125461	0	9.55107816873857	0	6.54475640591258	0	100.865129507971	0	22.7115549002684	0	0	0	23.201879780465	9.55107816873857	6.54475640591258	0	5.563451491697	89.6735623258448	10.0452666274827	33.6144798323494	0	30.96	0	0	0	0	10.9133572357672	39.2911456299774	5.563451491697	6.26316299563906	60.6636706846161	22.8966773563276	32.6030092384656	7.98322995206653	12.0048726851077	4.7219797100046	2.56235957991235	5.07156271000887	0.575184292852944	23.7190174772527	3.83443730144848	0.749578513567962	0	0.041666666666667	29	0	3	0	0	0	3	2	5	3	0	5	4	0	0	0	5	7.3184	118.435	3.45618019485734
CHEMBL4243875	Clc1ccc(Cn2cc(C3CC(c4ccncc4)=NO3)c3ccccc32)cc1	6.02412008573545	-0.083765642059293	6.02412008573545	0.083765642059293	0.456633098160864	387.87	369.726	387.113839876	138	0	0.159842943871415	-0.386865725017753	0.386865725017753	0.159842943871415	1	1.78571428571429	2.60714285714286	35.4956917562071	10.0047703529813	2.2664868965852	-2.0665049522312	2.35076469454438	-2.01521119121937	6.30092113037177	0.086638356587494	1.46585779173531	1149.66972985223	18.9240744840645	15.1249708810008	15.8808998270193	13.7759895832781	9.23073646442534	9.60870093743457	6.92800302485384	7.36443880532583	5.11488853330015	5.36686484863963	3.70805881600093	3.83404697367067	-3.11	6586619.71505532	17.0201001962422	7.13324292596173	3.16267238962408	167.5861456977	9.40468823152799	0	6.1039663877483	0	0	0	4.98397852094721	0	0	0	47.0884879592911	35.895286834005	58.6085699728942	5.7116850027707	4.83758858373663	28.2155498250843	0	9.55107816873857	5.15571272675054	19.0695444165869	0	100.967189188288	0	0	0	0	0	11.6009398902325	15.2627631715093	11.3823449896492	0	29.2151424857653	84.4099141262059	5.02263331374133	10.9029249320811	0	39.41	0	0	0	6.1039663877483	0	34.8267993287446	16.4663764237781	12.3936871432262	24.2654682738464	57.3018368778719	16.4385284739692	2.26557067271353	6.02412008573545	9.90628637959512	6.291798942006	5.57674402792688	0	20.349876736377	6.41648490592033	0.780229360836774	0	0.130434782608696	28	0	4	0	1	1	2	2	4	4	0	5	4	0	0	0	5	5.6037	111.709	4.59023589573365
CHEMBL4176385	Clc1ccc(Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1	5.95846815957569	0.597949472999076	5.95846815957569	0.597949472999076	0.280225662644021	470.989	451.837	470.108043288	162	0	0.209563452414829	-0.24782691787803	0.24782691787803	0.209563452414829	0.727272727272727	1.39393939393939	2.09090909090909	35.4956923436417	10.0489490717819	2.13998350603335	-2.08706442513634	2.29786520777015	-1.99686037793664	7.97909845598256	0.649207854763177	1.3401054021793	1340.72776795034	22.4596083899972	17.5439619366903	19.1163874636365	16.2423160784669	10.3627584867184	11.7263215193812	7.34624241907976	8.72517684041148	4.95482583461309	6.07804146954769	3.35730840021989	4.14694635602195	-3.55	70498400.773042	21.3038255120531	9.93563277990269	5.27096156023307	200.23877294235	0	11.3878559896969	0	5.15643648182071	0	0	0	9.66578145609239	0	15.2960454249031	101.372614756818	17.6961856286202	28.0992334754952	12.238684400761	0	23.3628248396236	0	30.1752119766504	0	17.4540464944801	0	107.405995330362	0	22.5147589730909	0	0	0	23.3628248396236	30.1752119766504	12.2976100126594	0	11.2573794865455	96.2824190118964	5.02263331374133	22.5147589730909	0	69.38	0	0	0	0	17.4540464944801	38.7947717733777	11.7618849493911	0	95.8077854652209	20.509430520558	16.5849184111797	1.81164504073234	7.44830135092539	4.83904866517063	18.7202561459824	5.5248242232241	0.59842377383052	27.763552321683	1.93599306080457	0.635733195424823	0	0.08	33	0	6	0	0	0	3	2	5	7	0	8	7	0	0	0	5	5.79110000000001	130.836	4.83386602969489
CHEMBL457497	Clc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1	5.96286623958429	0.585509259259259	5.96286623958429	0.585509259259259	0.301455234509961	386.846	371.726	386.10467216	136	0	0.168440127450964	-0.336466604344157	0.336466604344157	0.168440127450964	0.75	1.28571428571429	1.82142857142857	35.4956917560318	10.3004569065683	2.16307022655999	-2.03502758350941	2.17786557681804	-2.10280278648273	6.30175126991569	1.18970730972757	1.61717629276409	1157.50534938699	18.9240744840645	14.6478084897846	15.4037374358031	13.7591528308725	8.75669076642966	9.13465523943888	6.28422513044845	6.72066091092043	4.36838429696442	4.6203606123039	2.99283069384894	3.11881885151868	-3.64	6197155.74173577	16.5276271830445	6.82740045419003	3.10067330754013	164.850066429998	9.96795704189442	0	17.3604939987706	0	0	0	5.42579139711039	9.96795704189442	5.10140752573972	0	35.8664081640789	48.5309365476929	5.02263331374133	27.7541891451486	0	45.0668140381518	0	19.9359140837888	5.10140752573972	0	5.42579139711039	89.4678471312805	0	0	5.42579139711039	5.68738627468356	0	11.6009398902325	25.6475990865595	0	0	11.6488089959999	77.8978123472791	5.02263331374133	22.066802870465	0	81.75	0	0	0	0	22.3831273125119	27.7541891451486	0	0	72.7964048215393	30.4631130066389	11.6009398902325	0	5.96286623958429	15.9988588645335	5.26138413441083	8.07869137329455	1.25318454130623	23.0561259579817	0	0	0	0	28	3	6	0	0	0	3	2	5	4	3	7	4	0	0	0	5	4.9571	112.9011	3.60205999132796
CHEMBL4474915	Clc1ccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)cc1	6.09939975784552	0.414132898015173	6.09939975784552	0.414132898015173	0.676936802585849	321.171	311.091	320.03439968	106	0	0.228822019538933	-0.33882128558664	0.33882128558664	0.228822019538933	0.952380952380952	1.76190476190476	2.47619047619048	35.49678408944	10.2946661986557	2.06511357331018	-2.08952733571717	2.24855209878442	-2.00515174016185	6.3258285852642	1.09098199692303	1.81993874558138	726.927228066151	14.6564897705629	10.6390216168457	12.1508795088826	10.2035099382067	6.01485718692864	6.77078613294709	4.13402424280025	4.97766015001284	2.60543046029984	3.13400332665933	1.63330164583088	1.89758807901063	-2.31	103554.863357362	13.6629344852469	5.98658853714561	3.41885454515908	130.088406284863	10.6335772080127	5.02263331374133	5.81786277783503	5.94833928098649	0	0	5.09868180830104	4.98397852094721	10.0826603292482	0	23.201879780465	24.2654682738464	16.906863160038	18.0810734179097	0	46.3428543886537	0	20.1653206584965	0	0	10.6335772080127	52.9012656161683	0	0	10.6335772080127	23.1409746081887	0	23.201879780465	20.1653206584965	0	0	0	42.8559989886857	10.0452666274827	0	0	78.52	0	0	0	0	21.8114686863042	11.3747725493671	6.19684357161308	24.5264212801494	12.1327341369232	30.7988978665092	23.201879780465	0	11.9517141929845	8.4375436717897	13.7436059919033	1.5870615642441	0.91411809579799	7.23723509271579	4.85094361278675	0	0	0	21	3	6	0	0	0	1	2	3	5	3	8	4	0	0	0	3	3.9937	83.6471	5.59006687666871
CHEMBL4240561	Clc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2	6.14382179767972	0.517416147014361	6.14382179767972	0.517416147014361	0.428088827143648	318.763	307.675	318.055990652	110	0	0.128825067306234	-0.48811668286297	0.48811668286297	0.128825067306234	0.956521739130435	1.8695652173913	2.82608695652174	35.4956915026438	9.995383688789	2.20047755413948	-2.20524173750764	2.39174047006167	-2.07069426953741	6.30544190339606	0.301547715871378	1.86201513729762	1091.33770088361	15.3885405781318	12.0838991583662	12.8398281043846	11.2928263356837	7.39576373460838	7.77372820761761	5.63340616240433	6.06984194287632	4.23098609828792	4.46608320107565	3.13966352590863	3.31176654986149	-2.65	405954.977699976	12.8507484114703	4.67059160336124	1.90127385962207	137.06704476818	4.73686295380005	12.3563937977968	0	0	0	0	4.98397852094721	4.98397852094721	0	0	29.8000410956173	30.331835342308	26.9219847260649	22.9241730016941	4.73686295380005	33.4067897543946	0	9.96795704189442	0	6.60688196451292	0	65.3138649247443	0	17.0068913198294	4.73686295380005	0	5.74951183328391	11.6009398902325	9.96795704189442	6.60688196451292	0	5.563451491697	54.727780119306	5.02263331374133	33.0632293507076	0	35.01	0	0	0	0	11.6295152782542	44.3761926756885	0	0	42.5950459823827	17.1167126578704	21.3217813649798	5.85162942491812	6.14382179767972	9.35916971984267	2.88828934775965	4.79903460149492	0.821757737045436	15.8990101924991	1.83098214285714	0.517416147014361	0	0.052631578947369	23	0	3	0	1	1	2	2	4	3	0	4	0	0	0	0	5	4.9958	91.822	5.82506840647156
CHEMBL2297071	Clc1ccc2nc(NCCBr)sc2c1	5.88326004836091	0.757584745317881	5.88326004836091	0.757584745317881	0.871146346952111	291.601	283.537	289.928009036	74	0	0.183319669087388	-0.360648670869255	0.360648670869255	0.183319669087388	1.5	2.35714285714286	3.14285714285714	79.9187297021632	10.3297950876512	2.022524779813	-1.94608398644244	2.27469886437815	-2.00292576345973	9.08904575298105	1.22312795594532	2.31628659367125	443.304616735023	9.96625532625089	7.25765520192425	10.4160772679851	6.79202499788428	4.15329262668672	6.46922258837008	2.74682360639119	5.0069065383469	1.72120040693352	3.32867302637513	1.12824454458839	2.49396516363656	-0.32	2404.80319114399	10.2063978498615	4.46637054663229	2.18723293817263	99.4236391475145	5.31678860400633	0	5.13155847983933	0	0	0	0	4.98397852094721	0	0	38.8676696661166	18.1991012053848	16.8974793667153	10.2166206340854	0	54.2158487800413	0	4.98397852094721	0	0	17.1916346569803	23.2217345191262	0	0	5.31678860400633	5.13155847983933	0	38.8676696661166	16.8588245739212	0	0	0	18.1991012053848	5.02263331374133	10.2166206340854	0	24.92	0	0	0	0	0	32.24565848064	0	11.3367858779347	18.1991012053848	26.2307110229029	11.6009398902325	1.11997448979592	10.8626924988102	4.41927469135803	5.84459940406204	0.996733749055178	0	5.73534218316956	0	0.882494094860166	0	0.222222222222222	14	1	2	0	0	0	1	1	2	3	1	5	3	0	0	0	2	3.7565	66.9137	4.00436480540245
CHEMBL2297077	Clc1ccc2nc(NCCCBr)sc2c1	5.90700890051885	0.76218351074998	5.90700890051885	0.76218351074998	0.677915555113371	305.628	295.548	303.9436591	80	0	0.183292336669386	-0.361458413531491	0.361458413531491	0.183292336669386	1.46666666666667	2.33333333333333	3.13333333333333	79.918729717574	10.3295432092925	2.02499968311835	-1.97214391630247	2.27560104497102	-2.00178163703041	9.08887532441345	0.996463760131571	2.158606097398	457.619156215416	10.6733621074374	7.9647619831108	11.1231840491717	7.29202499788428	4.65329262668672	6.96922258837008	3.10037699698447	5.36045992894017	1.93711660493406	3.7088245434702	1.23620264358866	2.68404092218409	-0.32	3932.84139612513	11.1739348188255	5.14308302997879	2.82996942964451	105.788581261911	5.31678860400633	0	5.13155847983933	0	0	0	0	4.98397852094721	0	0	38.8676696661166	24.6199228283108	16.8974793667153	10.2166206340854	0	54.2158487800413	0	4.98397852094721	0	6.42082162292601	17.1916346569803	23.2217345191262	0	0	5.31678860400633	5.13155847983933	0	38.8676696661166	16.8588245739212	0	0	6.42082162292601	18.1991012053848	5.02263331374133	10.2166206340854	0	24.92	0	0	0	0	0	38.666480103566	0	11.3367858779347	18.1991012053848	26.2307110229029	11.6009398902325	1.12855761054422	10.9395816186557	4.45909895439657	6.0275498393802	1.00531686980348	0	5.76381826341648	1.09392997116542	0.943257983749055	0	0.3	15	1	2	0	0	0	1	1	2	3	1	5	4	0	0	0	2	4.1466	71.5307	4.2020403562628
CHEMBL4453646	Clc1cccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)c1	6.10099414560063	0.407711167800454	6.10099414560063	0.407711167800454	0.676936802585849	321.171	311.091	320.03439968	106	0	0.22882201955712	-0.3387765707509	0.3387765707509	0.22882201955712	1.04761904761905	1.95238095238095	2.71428571428571	35.4967840979236	10.2942318606571	2.06728784987325	-2.09106958193909	2.25374406197613	-2.00561255192699	6.32684144140843	1.09098199692304	1.83936567780643	744.177228066151	14.6564897705629	10.6390216168457	12.1508795088826	10.2035099382067	6.01485718692864	6.77078613294709	4.1374785664942	4.98111447370679	2.58582630433933	3.09751995814708	1.6663150719891	1.9949011956383	-2.31	100797.011737486	13.6629344852469	5.98658853714561	3.41885454515908	130.088406284863	10.6335772080127	5.02263331374133	5.81786277783503	5.94833928098649	0	0	5.09868180830104	4.98397852094721	10.0826603292482	0	29.2682468489266	18.1991012053848	16.906863160038	18.0810734179097	0	46.3428543886537	0	20.1653206584965	0	0	10.6335772080127	52.9012656161683	0	0	10.6335772080127	23.1409746081887	0	23.201879780465	20.1653206584965	0	0	0	42.8559989886857	10.0452666274827	0	0	78.52	0	0	0	0	21.8114686863042	11.3747725493671	6.19684357161308	24.5264212801494	12.1327341369232	30.7988978665092	23.201879780465	0	12.0494582755219	8.43317238109236	13.6807951940469	1.5448047367095	0.893755826404636	7.27903720496208	4.84119860348486	0	0	0	21	3	6	0	0	0	1	2	3	5	3	8	4	0	0	0	3	3.9937	83.6471	5.96657624451305
CHEMBL2297070	Clc1cccc2sc(NCCBr)nc12	6.01153858199658	0.713557610544218	6.01153858199658	0.713557610544218	0.871146346952111	291.601	283.537	289.928009036	74	0	0.18337121406072	-0.360647964604168	0.360647964604168	0.18337121406072	1.5	2.35714285714286	3.07142857142857	79.9187297021633	10.3286696920526	2.04781895135708	-1.94832662523938	2.29821514444263	-2.00345521233698	9.08904577659917	1.22312078366973	2.36322422059421	443.304616735023	9.96625532625089	7.25765520192425	10.4160772679851	6.80886175028988	4.15927569083043	6.47520565251378	2.72135558929272	4.95220286751704	1.74046375612578	3.42027654988295	1.14472336119121	2.53414652795966	-0.32	2512.71727210829	10.2063978498615	4.46637054663229	2.02020438466242	99.4236391475145	5.31678860400633	5.51670071761626	5.13155847983933	0	0	0	0	4.98397852094721	0	0	44.9340367345782	12.1327341369232	11.874846052974	9.72255323021043	0	54.2158487800413	0	4.98397852094721	0	0	17.1916346569803	23.2217345191262	0	0	5.31678860400633	5.13155847983933	0	38.8676696661166	16.8588245739212	0	0	0	18.1991012053848	5.02263331374133	10.2166206340854	0	24.92	0	0	0	0	5.02263331374133	27.2230251668987	0	11.3367858779347	18.1991012053848	26.2307110229029	11.6009398902325	1.11997448979592	10.988871409675	4.40439814814815	5.76342824861426	0.885406588561351	0	5.82657096403376	0	0.872461262282691	0	0.222222222222222	14	1	2	0	0	0	1	1	2	3	1	5	3	0	0	0	2	3.7565	66.9137	3.95860731484177
CHEMBL2297076	Clc1cccc2sc(NCCCBr)nc12	6.04058179187313	0.71971437494751	6.04058179187313	0.71971437494751	0.677915555113371	305.628	295.548	303.9436591	80	0	0.183343881653831	-0.361457707268232	0.361457707268232	0.183343881653831	1.46666666666667	2.33333333333333	3.06666666666667	79.9187297175742	10.3284135405043	2.04963774356925	-1.97350358242894	2.29896414314405	-2.00228802644005	9.08887534477808	0.996465200439245	2.19642453049242	457.619156215416	10.6733621074374	7.9647619831108	11.1231840491717	7.30886175028988	4.65927569083043	6.97520565251378	3.07490897988599	5.30575625811031	1.95637995412632	3.80042806697802	1.25268146019148	2.72422228650719	-0.32	4108.56047340012	11.1739348188255	5.14308302997879	2.62180346108805	105.788581261911	5.31678860400633	5.51670071761626	5.13155847983933	0	0	0	0	4.98397852094721	0	0	44.9340367345782	18.5535557598492	11.874846052974	9.72255323021043	0	54.2158487800413	0	4.98397852094721	0	6.42082162292601	17.1916346569803	23.2217345191262	0	0	5.31678860400633	5.13155847983933	0	38.8676696661166	16.8588245739212	0	0	6.42082162292601	18.1991012053848	5.02263331374133	10.2166206340854	0	24.92	0	0	0	0	0	38.666480103566	0	11.3367858779347	18.1991012053848	26.2307110229029	11.6009398902325	1.12855761054422	11.0715741440609	4.4442224111867	5.94987324507992	0.89398970930965	0	5.85270715230537	1.08696168745276	0.93322515117158	0	0.3	15	1	2	0	0	0	1	1	2	3	1	5	4	0	0	0	2	4.1466	71.5307	5.50863830616573
CHEMBL4483021	Clc1ccccc1CNc1nc(Nc2cn[nH]c2)nc2[nH]ccc12	6.21201008328203	0.479637608129672	6.21201008328203	0.479637608129672	0.444634377348665	339.79	325.678	339.099921128	120	0	0.230778899062317	-0.365207234135094	0.365207234135094	0.230778899062317	1.125	2.04166666666667	2.875	35.4956917963135	10.1937264726186	2.09643719894364	-2.1001919322183	2.23828640866367	-2.05147097630659	6.30900275378546	1.09098199692303	1.63272135456916	961.648269602306	16.3551603833121	12.5455141942127	13.3014431402311	11.7928263356837	7.37638117168524	7.75434564469447	5.19271387128514	5.59991399802575	3.57418821864638	3.94291594239033	2.40094558439928	2.60349427045758	-3.06	698639.40622537	14.5270922083823	6.20956857208239	2.88830379160492	142.040907125127	15.6175557289599	11.4650399986028	0	5.94833928098649	0	0	5.09868180830104	0	15.0666388501955	0	29.8000410956173	17.6961856286202	23.96107686288	17.2704540607614	0	40.0879296589701	0	25.1492991794437	0	6.54475640591258	10.6335772080127	59.5084508625856	0	0	10.6335772080127	17.4535883335051	0	11.6009398902325	25.1492991794437	6.54475640591258	0	5.563451491697	48.9223660571473	5.02263331374133	11.0334014352325	0	94.31	0	0	0	0	12.4930956868991	33.1247352931894	0	12.3936871432262	36.5286789139211	35.7828763874564	11.6009398902325	0	6.21201008328203	12.1213462581535	14.726538305126	2.54298319031725	1.20849374317628	9.6588792439677	5.23598232664491	0.571544627110103	0	0.0625	24	4	7	0	0	0	1	3	4	5	4	8	5	0	0	0	4	3.6901	94.5378	4.86902330839438
CHEMBL4459309	Clc1ccccc1Nc1nc(Nc2cn[nH]c2)ncc1Cl	6.10436954615962	0.395984583648274	6.10436954615962	0.395984583648274	0.676936802585849	321.171	311.091	320.03439968	106	0	0.228822024432992	-0.337601731310946	0.337601731310946	0.228822024432992	1	1.85714285714286	2.61904761904762	35.4967843999667	10.292748008134	2.07944850930928	-2.09952369241812	2.28099994864263	-2.00868301110475	6.34120977265908	1.09098199692304	1.86066726962155	744.177228066151	14.6564897705629	10.6390216168457	12.1508795088826	10.2203466906123	6.02084025107234	6.7767691970908	4.10697749602505	4.92137774950627	2.62539743453135	3.23158220659141	1.65350221194868	1.97477942216504	-2.31	105493.363176423	13.6629344852469	5.98658853714561	3.23502988174997	130.088406284863	10.6335772080127	5.02263331374133	5.81786277783503	5.94833928098649	0	0	5.09868180830104	4.98397852094721	10.0826603292482	0	35.3346139173882	12.1327341369232	6.19684357161308	28.7910930063346	0	46.3428543886537	0	20.1653206584965	0	0	10.6335772080127	52.9012656161683	0	0	10.6335772080127	23.1409746081887	0	23.201879780465	20.1653206584965	0	0	0	42.8559989886857	10.0452666274827	0	0	78.52	0	0	0	0	27.4988549609877	5.68738627468356	6.19684357161308	18.4600542116878	18.1991012053848	30.7988978665092	23.201879780465	0	12.2078202299311	8.42700869236584	13.5940149896344	1.46763309747767	0.862143644494835	7.33580825346157	4.82779331485681	0	0	0	21	3	6	0	0	0	1	2	3	5	3	8	4	0	0	0	3	3.9937	83.6471	5.94692155651658
CHEMBL4537769	Clc1cnc(Nc2cn[nH]c2)nc1Nc1ccccc1	6.09419142451219	0.439102891156463	6.09419142451219	0.439102891156463	0.685406872738459	286.726	275.638	286.073372032	100	0	0.228822019538866	-0.338822920202559	0.338822920202559	0.228822019538866	1	1.85	2.6	35.4956916417182	10.2991064065681	2.06136954185071	-2.08629474286201	2.23846260586879	-2.00448421976205	6.324669375062	1.09098199692304	1.83164177733847	683.345818633081	13.7862462825598	10.3384074130261	11.0943363590446	9.80966308808932	5.91519134790106	6.29315582091029	3.99315662175389	4.40035674849449	2.53499785818565	2.81159440920566	1.62156588537436	1.75986416088437	-2.6	72548.7447586053	12.4346476777553	5.58055555555555	2.86254795797626	119.785140057981	10.6335772080127	5.02263331374133	5.81786277783503	5.94833928098649	0	0	5.09868180830104	4.98397852094721	10.0826603292482	0	29.8000410956173	12.1327341369232	11.8842298462966	18.0810734179097	0	34.7419144984212	0	20.1653206584965	0	0	10.6335772080127	53.9449993708886	0	0	10.6335772080127	23.1409746081887	0	11.6009398902325	20.1653206584965	0	0	0	48.9223660571473	5.02263331374133	0	0	78.52	0	0	0	0	16.7888353725629	11.3747725493671	0	18.5905307148392	30.331835342308	30.7988978665091	11.6009398902325	0	6.09419142451219	8.45509794658604	13.166328637303	1.68087469555724	0.979715450995213	9.67262656411917	4.89560972537163	0	0	0	20	3	6	0	0	0	1	2	3	5	3	7	4	0	0	0	3	3.3403	78.6371	5.26921772433361
CHEMBL396252	Clc1nc(Cl)c2ncn(Cc3ccc(Cn4cnc5c(Cl)nc(Cl)nc54)cc3)c2n1	6.08365170758376	0.08441928615963	6.08365170758376	0.08441928615963	0.274536112372132	480.146	470.066	477.97825304	150	0	0.225421183624229	-0.310615238250964	0.310615238250964	0.225421183624229	0.6	1	1.4	35.4990358703626	10.1242257550762	2.12731772913639	-2.07457728922033	2.2279531136857	-2.02157468185178	6.35293352781026	0.800143977733645	1.39165006772037	1286.37872807281	20.8276981668872	14.9678818335474	17.9915976176212	14.4743668860358	8.63293559627299	10.1447934883099	6.47276074539326	7.86491032407671	4.51692067351549	5.38202631380291	3.14471198050411	3.98710010489404	-2.52	10742949.1700537	19.4438938984676	7.62597553246381	3.56127006469587	189.008021432314	9.13419929558271	11.0334014352325	21.600574075321	10.5671726400885	0	0	0	19.9359140837888	9.96795704189442	0	47.4673480543115	34.328782763859	0	25.7441529613542	0	68.7315154376981	0	39.038070421266	0	13.0895128118252	0	68.9204036806436	0	0	0	0	0	46.4037595609301	39.038070421266	13.0895128118252	0	11.126902983394	36.9201084233755	20.8733922738741	22.327755876768	0	87.2	0	0	0	20.8733922738741	35.4172686885931	11.126902983394	0	12.6546401495291	33.3996675694291	29.9038711256832	46.4037595609301	3.73823814660034	24.0162117686066	24.8234294476906	0.63304751500889	4.33184700662175	0	8.10964649645867	3.33389313207266	1.12479759805157	0	0.111111111111111	30	0	8	0	0	0	1	4	5	8	0	12	4	0	0	0	5	4.6762	115.332	4.89008413697621
CHEMBL397701	Clc1nc(Cl)c2ncn(Cc3cccc(Cn4cnc5c(Cl)nc(Cl)nc54)c3)c2n1	6.10404863674543	0.078053684564327	6.10404863674543	0.078053684564327	0.274536112372132	480.146	470.066	477.97825304	150	0	0.225421183624238	-0.31061505341879	0.31061505341879	0.225421183624238	0.666666666666667	1.13333333333333	1.6	35.4990358703636	10.1140272569581	2.1309510253348	-2.08361152186999	2.23038014813978	-2.03106561339094	6.35293726819221	0.793065581348662	1.45736934086793	1307.37872807281	20.8276981668872	14.9678818335474	17.9915976176212	14.4743668860358	8.63293559627299	10.1447934883099	6.47621506908721	7.86836464777066	4.4853425583519	5.35044819863933	3.22099023502159	4.06337835941152	-2.52	10552751.5053456	19.4438938984676	7.62597553246381	3.56127006469587	189.008021432314	9.13419929558271	11.0334014352325	21.600574075321	10.5671726400885	0	0	0	19.9359140837888	9.96795704189442	0	47.4673480543115	34.328782763859	0	25.7441529613542	0	68.7315154376981	0	39.038070421266	0	13.0895128118252	0	68.9204036806436	0	0	0	0	0	46.4037595609301	39.038070421266	13.0895128118252	0	11.126902983394	36.9201084233755	20.8733922738741	22.327755876768	0	87.2	0	0	0	20.8733922738741	35.4172686885931	11.126902983394	0	12.6546401495291	27.3333005009675	35.9702381941449	46.4037595609301	3.73665038431453	24.0977994852533	24.9033095726121	0.607585108627679	4.26908686321466	0	8.08589677640603	3.3303986404275	1.08038428025531	0	0.111111111111111	30	0	8	0	0	0	1	4	5	8	0	12	4	0	0	0	5	4.6762	115.332	5.40011692792631
CHEMBL397699	Clc1nc(Cl)c2ncn(Cc3ccccc3Cn3cnc4c(Cl)nc(Cl)nc43)c2n1	6.13045358489463	0.07024232021627	6.13045358489463	0.07024232021627	0.274536112372132	480.146	470.066	477.97825304	150	0	0.225421183629079	-0.310603315726749	0.310603315726749	0.225421183629079	0.633333333333333	1.06666666666667	1.5	35.4990358703911	10.0769474624528	2.14703138038345	-2.11636912840881	2.24069523137951	-2.06772234924489	6.3529557553951	0.76396786420889	1.53246823190951	1303.62872807281	20.8276981668872	14.9678818335474	17.9915976176212	14.4912036384414	8.6389186604167	10.1507765524536	6.42497449291057	7.81712407159401	4.58787661023983	5.45298225052726	3.23427253641314	4.07666066080307	-2.52	10896656.5474478	19.4438938984676	7.62597553246381	3.45493776798863	189.008021432314	9.13419929558271	11.0334014352325	21.600574075321	10.5671726400885	0	0	0	19.9359140837888	9.96795704189442	0	47.4673480543115	34.328782763859	0	25.7441529613542	0	68.7315154376981	0	39.038070421266	0	13.0895128118252	0	68.9204036806436	0	0	0	0	0	46.4037595609301	39.038070421266	13.0895128118252	0	11.126902983394	36.9201084233755	20.8733922738741	22.327755876768	0	87.2	0	0	0	20.8733922738741	35.4172686885931	11.126902983394	0	12.6546401495291	33.3996675694291	29.9038711256832	46.4037595609301	3.74113116234148	24.2034192778501	25.0140684552505	0.576339651235452	4.23163086492632	0	7.98898344111307	3.32881087814169	1.02672738025251	0	0.111111111111111	30	0	8	0	0	0	1	4	5	8	0	12	4	0	0	0	5	4.6762	115.332	5.64975198166584
CHEMBL3904883	Cn1c(/C=C2/C(=O)Nc3ccc(F)cc32)nc2ccccc21	13.4606981295987	-0.369304243302258	13.4606981295987	0.242910997732426	0.700317742341557	293.301	281.205	293.096440224	108	0	0.256003846489227	-0.32758892122311	0.32758892122311	0.256003846489227	1.22727272727273	2.04545454545455	2.86363636363636	19.1421443095362	10.0690996232682	2.2477234818903	-1.9979242838726	2.33219189338729	-2.03877042536907	6.34352966838758	-0.1103274662109	1.90562389403524	955.692496375794	15.2672202345721	11.79944210799	11.79944210799	10.6310302931352	6.87748157832826	6.87748157832826	5.21977619172931	5.21977619172931	3.85978493679312	3.85978493679312	2.72592202654017	2.72592202654017	-2.95	191930.531994467	12.7653346599411	4.52576229997779	1.82556135379551	125.450195704303	9.88388825179769	11.6416253390458	0	0	5.90717972935151	0	4.79453718407182	9.37439356862203	0	0	12.1327341369232	36.4078554491419	18.2985097490577	16.6065059653018	9.18495223174664	34.2770920761707	0	9.55107816873857	7.04767198267719	0	5.31678860400633	59.6696463099741	0	0	5.31678860400633	10.0778013223584	0	0	15.4582578980901	11.842209166749	5.8172208410459	11.3878559896969	42.4645694792313	0	22.6825260721357	0	46.92	0	9.18495223174664	0	11.7244005703974	22.6483467944497	11.0334014352325	12.1327341369232	12.1423871752955	35.880239904315	10.3007671249535	0	15.3703249247613	0	16.6528492693374	2.73723466238347	3.44751669186193	0.043767374233645	11.9966427728116	1.6950462962963	0	1.88995134164777	0.058823529411765	22	1	4	0	1	1	2	1	3	3	1	5	1	0	0	0	4	3.2051	83.6147	4.46533942417156
CHEMBL3885272	Cn1c(/C=C2\SC(=O)N(CC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)nc2ccccc21	12.8097357546641	-0.517296773392552	12.8097357546641	0.228535728950557	0.430640479568261	475.555	458.419	475.077281404	164	0	0.293541134179079	-0.327573412924514	0.327573412924514	0.293541134179079	1.06060606060606	1.81818181818182	2.60606060606061	32.1667104550702	10.1673486322096	2.36381545251709	-2.10753551352003	2.32346248674456	-2.35832526697187	8.18021516943135	-0.126760410106131	1.28242436561448	1424.41325553844	22.9490185104468	17.3880555765916	19.021048738447	15.9912036384414	9.97035554139403	11.6665049335767	7.23768953310317	9.08898378832229	5.07733144284799	6.74244423295696	3.42185913057788	4.96534072758626	-3.76	53674212.7795374	21.1049692061961	8.64256810093437	4.17555604727264	196.502579997645	9.88388825179769	12.3691609039125	5.13155847983933	5.90717972935151	11.1463914425238	0	19.2835212830659	9.96795704189442	0	11.3367858779347	42.4645694792313	23.8946190863143	24.067206351674	21.632465943971	14.3836115522155	62.3932220211069	0	19.4349664205363	7.04767198267719	0	11.8615450099189	70.7069073985104	0	11.2573794865455	5.31678860400633	9.92609566391116	0	23.0986708273258	43.0332939983241	16.6367463508208	0	5.82440449799993	64.8825029005105	0	28.3668010286119	0	97.19	17.0535711718753	14.3836115522155	0	11.4498929198026	10.9559629778393	38.9525756020196	11.3367858779347	6.07602010683388	71.592138017089	15.2847456459007	0	1.85000014276217	2.07615254051283	47.815853992947	4.4143057993527	3.39220321027757	-0.450055764773997	17.1960333591026	1.57913389417087	-0.384128952506929	1.84383511148847	0.086956521739131	33	1	8	0	1	1	2	2	4	8	1	10	5	0	1	1	5	4.3718	129.5707	4.39935376433761
CHEMBL4087165	Cn1c(=O)c2c3c(ccc2c2ccccc21)C(=O)C=CC3=O	12.7417668178383	-0.298535997732426	12.7417668178383	0.218845427059713	0.597741894341918	289.29	278.202	289.073893212	106	0	0.258938276139852	-0.310769312343958	0.310769312343958	0.258938276139852	0.818181818181818	1.54545454545455	2.36363636363636	16.1458633285792	9.89184847359297	2.24054519519317	-2.1465395721673	2.28708528519497	-2.22020889108926	6.27792386812769	0.099504332041572	2.34083177321132	1086.86464036005	15.4303569413886	11.7907606204086	11.7907606204086	10.592224152875	6.90551710093126	6.90551710093126	5.35383709329586	5.35383709329586	4.17735963743233	4.17735963743233	3.10598779507046	3.10598779507046	-3.01	153515.792270004	12.7097448672874	4.24160318127884	1.49026551328114	124.83819433691	4.56709964779136	0	11.5664898927299	0	5.55926689505201	0	14.3836115522155	0	0	0	24.2654682738464	29.6709985650558	23.560799180536	10.9029249320811	9.58907436814364	33.2418632537405	0	4.56709964779136	7.04767198267719	0	0	70.0309496869552	0	0	5.55926689505201	0	0	0	16.1335895405212	7.04767198267719	0	20.7159773515376	53.3447798085093	0	21.6753733610106	0	56.14	0	14.3836115522155	0	22.6892082794789	16.3358999206266	10.9029249320811	16.7191398614591	19.1804061196004	24.2654682738464	0	0	1.52184807256236	0	36.9859467120181	1.90972411186697	1.05167705971277	-0.54232148106156	10.9111971424372	2.48686555177627	0	1.67506283068783	0.055555555555556	22	0	4	1	0	1	2	1	3	4	0	4	0	0	0	0	4	2.6269	84.4960000000001	4.49485002168009
CHEMBL1879463	Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21	13.4074658396261	-0.609467512416252	13.4074658396261	0.148733087115572	0.323629936401904	469.548	446.364	469.190260356	174	0	0.333026472948818	-0.293159236665714	0.333026472948818	0.293159236665714	0.861111111111111	1.61111111111111	2.38888888888889	16.1493960233193	9.86243654153726	2.20835910066809	-2.1592601310242	2.31004392895746	-2.20853021132216	6.04470337395696	0.686286828843585	1.59209839293725	1903.20217898386	25.0263687796364	20.2272200366184	20.2272200366184	17.369341825509	11.7480417865534	11.7480417865534	9.60134712953465	9.60134712953465	6.93390535842798	6.93390535842798	4.73696026196097	4.73696026196097	-4.76	234470212.052057	21.7519512302092	7.89109502524953	3.28601874624034	207.257444817371	0	0	0	0	0	5.68974339820347	19.1021563374771	4.79453718407182	5.26189155473849	0	36.3982024107697	61.3725797935449	29.5804154749169	45.4352444989507	0	32.8392512993946	5.26189155473849	19.1021563374771	7.04767198267719	19.262464868778	0	101.237824038738	0	22.8835105708698	5.68974339820347	0	0	0	19.1021563374771	12.462662452074	11.3311128675308	19.4109258910782	89.9846291488373	0	49.6535405574722	0	76.5	5.41499046939678	10.0564287388103	0	5.68974339820347	0	55.2169920491692	0	22.378714849873	74.6416215871488	34.2362795600715	0	3.35126722988578	0	22.6636924487641	11.458421955251	6.20315639712276	0	26.2474429915562	3.62975384291013	3.76675618446542	1.762842283378	0.133333333333333	36	0	6	0	0	0	3	3	6	6	0	6	3	0	0	0	6	5.89378000000001	143.193	4.9100948885606
CHEMBL2089147	Cn1c2ccccc2c2c3nc(N)[nH]c(=O)c3c3c4ccccc4n(C)c3c21	13.0614241622575	-0.209548847316705	13.0614241622575	0.130852649701857	0.428438031184625	367.412	350.276	367.143310164	136	0	0.260390357474719	-0.369296698214205	0.369296698214205	0.260390357474719	0.821428571428571	1.35714285714286	2	16.1383222309142	10.0288773971756	2.22981065735107	-2.07323639085642	2.41722287322871	-2.1160690598341	6.3435745321135	0.986232480626468	2.15701981175301	1665.85004782992	19.1539715805202	15.4460414996704	15.4460414996704	13.5753874004694	9.13356779570579	9.13356779570579	7.27432045402048	7.27432045402048	5.86274014411943	5.86274014411943	4.73727174493125	4.73727174493125	-3.8	5532595.93359001	15.276562206793	4.92152683321568	1.63159058352575	158.348582581135	14.8678667727449	0	0	5.94833928098649	5.55926689505201	0	9.77851570501903	4.98397852094721	0	0	36.3982024107697	12.1327341369232	46.6736422584461	21.9363263673136	0	60.4629639413918	0	19.1021563374771	14.0953439653544	0	5.73366747716219	58.8847406268167	0	0	11.2929343722142	5.94833928098649	0	0	19.1021563374771	14.0953439653544	0	0	53.3254737317647	0	54.5146246604053	0	81.63	0	4.79453718407182	0	11.5076061760385	10.9029249320811	43.6116997283242	0	0	31.3131402565236	50.4152965940008	5.73366747716219	4.35267668178383	0	20.3492244583018	4.567869425548	10.6442524880323	0.130852649701857	16.3473239218527	0	0	4.10780037477954	0.090909090909091	28	3	6	0	0	0	3	3	6	5	2	6	0	0	0	0	6	3.7951	114.7421	5.25649023527157
CHEMBL4082485	Cn1c2ccccc2c2cc[n+](CC(=O)c3ccc4ccccc4c3)cc21.[Br-]	12.8232838876291	0	12.8232838876291	0	0.315371575089574	431.333	412.181	430.068075328	138	0	0.227039811494959	-1	1	0.227039811494959	0.857142857142857	1.57142857142857	2.42857142857143	79.9040004113429	10.0432792907156	2.15759989203876	-2.02175477458499	2.25991982471614	-2.99600547278283	6.06979135672058	-0.68150685948032	1.92199792067731E-06	1336.80525565311	18.3801044096945	15.4706505043143	17.056647043429	13.2035099382067	9.08814828495108	9.08814828495108	6.97735851408663	6.97735851408663	5.3112903085119	5.3112903085119	3.86220384169972	3.86220384169972	-2.98	3125433.94073704	18.38641462889	7.20894223439304	2.99775089941013	173.151292851599	21.5485504999176	5.51670071761626	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	54.5973036161545	22.9051825658528	34.9666396893816	0	26.3430876839895	38.3615432394566	0	4.56709964779136	7.04767198267719	6.54475640591258	0	90.7535434564625	0	0	21.5485504999176	0	0	0	10.3503445941563	13.5924283885898	0	10.3579886757688	85.1900919647655	0	32.5782982930917	0	25.88	0	4.79453718407182	0	22.7646957984912	6.54475640591258	21.8526006382428	16.2891491465459	0	47.1621456301741	54.2098176128513	0	4.15317985218779	0	12.8232838876291	4.69594367484193	3.07820034325307	0.11469188292601	24.5117171274167	4.05754062736206	0.329172099395314	2.06960383832137	0.083333333333333	28	0	3	0	0	0	3	2	5	2	0	4	3	0	0	0	5	1.6591	108.8985	4.3585258894959
CHEMBL2203622	Cn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2	5.97926965230537	0.646365740740741	5.97926965230537	0.646365740740741	0.690349966938575	298.386	276.21	298.168127944	116	0	0.295977553987349	-0.49288712665513	0.49288712665513	0.295977553987349	1	1.86363636363636	2.81818181818182	16.4946054103584	10.1271982135046	2.13229939348369	-2.11916326265059	2.31261870368884	-2.03070726381948	5.67179917316078	0.289494087424041	1.9091705782923	646.286755088109	15.2004598449329	12.9950163433743	12.9950163433743	10.8601733453061	7.87768675619604	7.87768675619604	5.43397489472805	5.43397489472805	3.81361242102495	3.81361242102495	2.58136829303304	2.58136829303304	-2.23	177059.016586116	14.6966501650339	7.16076472047252	3.32477263218219	130.943412516987	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	24.284774350591	37.8160206286273	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	25.683286491704	13.2137639290258	42.6143520591273	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	25.683286491704	42.6143520591273	0	11.2573794865455	0	36.28	0	0	0	0	12.6173468040998	49.2970597760463	0	0	36.0107164074665	23.2023858030766	9.4737259076001	13.7250677910053	0	4.38622023809524	0	2.06607497165533	0.905059287603931	8.75147211199294	10.4643457892416	1.39385125346435	1.97457522360796	0.388888888888889	22	0	4	0	1	1	1	1	2	4	0	4	0	0	0	0	3	3.9749	87.2420000000001	4.20760831050175
CHEMBL3093022	Cn1c2cnc1OCCCCCCCCCCCOc1ccccc1-2	6.07274533887629	0.686036522633745	6.07274533887629	0.686036522633745	0.645629688831652	342.483	312.243	342.2307282	136	0	0.295966483591691	-0.492887326702533	0.492887326702533	0.295966483591691	0.8	1.4	2.12	16.4946310897128	10.0739431984206	2.13407042780715	-2.12787928048257	2.31365317464122	-2.04216022538393	5.67178262206353	0.272614686711353	1.75034789248028	651.095648370064	17.3217801884925	15.3758497109278	15.3758497109278	12.3601733453061	9.72785684193499	9.72785684193499	6.86009383890031	6.86009383890031	4.88597471289267	4.88597471289267	3.36817811164063	3.36817811164063	-1.97	776159.826557783	17.840262203933	9.49684096210536	5.00331234518652	150.727841892361	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	57.0784854974053	24.9743773827752	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	57.7873946063341	13.2137639290258	30.4623118454595	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	57.7873946063341	30.4623118454595	0	11.2573794865455	0	36.28	0	0	0	0	6.01046483958684	43.0622984947072	44.9457513604821	0	36.0107164074665	11.0503455894088	9.4737259076001	13.9806148431595	0	4.4588317271353	0	2.11128033929621	0.928857762240699	8.89038458478484	13.2754276754958	1.51454569790879	2.00672403664557	0.571428571428571	25	0	4	0	1	1	1	1	2	4	0	4	0	0	0	0	3	5.36920000000001	101.187	4.44369749923271
CHEMBL3091479	Cn1c2cnc1OCCCCCCCCCCOc1cc3ccccc3cc1-2	6.26085758377425	0.679097222222222	6.26085758377425	0.679097222222222	0.471813420839172	378.516	348.276	378.2307282	148	0	0.295966486289987	-0.492863794531526	0.492863794531526	0.295966486289987	0.785714285714286	1.39285714285714	2.10714285714286	16.4946401855818	10.037355477689	2.15373401411771	-2.14132339773209	2.35416804779055	-2.03970908549563	5.89745149258993	0.273026858187949	1.67714087252268	916.109189969655	19.1835875080583	16.8234434681205	16.8234434681205	13.8264998404949	10.6325573803142	10.6325573803142	7.70589918542481	7.70589918542481	5.59681957088763	5.59681957088763	3.92627820047801	3.92627820047801	-2.49	4206348.72036586	18.8539628276909	9.1348523536532	4.3203564787888	167.0445643097	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	62.7903980114025	35.7468258117048	12.6111234743742	25.1045354954874	9.4737259076001	10.7724484289296	0	9.55107816873857	7.04767198267719	51.3665729834081	13.2137639290258	42.5950459823827	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	51.3665729834081	42.5950459823827	0	22.029827915475	0	36.28	0	0	0	0	6.01046483958684	43.0622984947072	49.2973781664857	0	17.8116152020816	41.3821809317169	9.4737259076001	14.2538052721088	0	4.52389754976065	2.40758646643026	2.10457021080037	0.928302206685143	13.4770002007067	11.8021370808129	1.48404722710684	2.01865378558831	0.458333333333333	28	0	4	0	1	1	2	1	3	4	0	4	0	0	0	0	4	6.13230000000001	114.076	4.60205999132796
CHEMBL3093023	Cn1c2cnc1OCCCCCCCCCCOc1ccccc1-2	6.05274533887629	0.684369855967078	6.05274533887629	0.684369855967078	0.684142782318189	328.456	300.232	328.215078136	130	0	0.295966483591691	-0.492887326702533	0.492887326702533	0.295966483591691	0.833333333333333	1.45833333333333	2.20833333333333	16.4946295761637	10.0852200861516	2.13415850027236	-2.12194705506485	2.31362111999362	-2.0378932510463	5.67177486339233	0.27302650405658	1.78789054904892	636.319128124807	16.614673407306	14.6687429297413	14.6687429297413	11.8601733453061	9.22785684193499	9.22785684193499	6.50654044830703	6.50654044830703	4.63597471289267	4.63597471289267	3.191401416344	3.191401416344	-1.97	475269.421992313	16.87273559424	8.7626934762851	4.30879162503863	144.362899777964	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	50.6576638744793	24.9743773827752	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	51.3665729834081	13.2137639290258	30.4623118454595	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	51.3665729834081	30.4623118454595	0	11.2573794865455	0	36.28	0	0	0	0	6.01046483958684	43.0622984947072	38.5249297375561	0	36.0107164074665	11.0503455894088	9.4737259076001	13.9356148431595	0	4.4438317271353	0	2.10794700596288	0.927191095574032	8.87350901086381	11.8614354808218	1.51454569790879	2.00259180524061	0.55	24	0	4	0	1	1	1	1	2	4	0	4	0	0	0	0	3	4.97910000000001	96.5700000000001	4.50863830616573
CHEMBL3093024	Cn1c2cnc1OCCCCCCCCCOc1ccccc1-2	6.0280539808516	0.682312242798354	6.0280539808516	0.682312242798354	0.71337636034619	314.429	288.221	314.199428072	124	0	0.295966483591691	-0.492887326702533	0.492887326702533	0.295966483591691	0.869565217391304	1.52173913043478	2.30434782608696	16.4946284942472	10.0977103654165	2.13434548522837	-2.12946416991512	2.31361891906917	-2.04442962796001	5.67176735130782	0.271988188788855	1.83334839515085	621.582215588399	15.9075666261194	13.9616361485547	13.9616361485547	11.3601733453061	8.72785684193498	8.72785684193498	6.15298705771376	6.15298705771376	4.38597471289267	4.38597471289267	3.01462472104736	3.01462472104736	-1.97	290452.654021938	15.907916229638	8.04355177179353	4.06350896769966	137.997957663568	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	44.2368422515533	24.9743773827752	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	44.9457513604821	13.2137639290258	30.4623118454595	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	44.9457513604821	30.4623118454595	0	11.2573794865455	0	36.28	0	0	0	0	6.01046483958684	43.0622984947072	32.1041081146301	0	36.0107164074665	11.0503455894088	9.4737259076001	13.8800592876039	0	4.4288317271353	0	2.10383177962543	0.925133482405308	8.85318693488517	10.4634859518621	1.51454569790879	1.99759180524061	0.526315789473684	23	0	4	0	1	1	1	1	2	4	0	4	0	0	0	0	3	4.58900000000001	91.9530000000001	4.21467016498923
CHEMBL3093026	Cn1c2cnc1OCCCCCCCCOc1cc(F)ccc1-2	13.600502154221	-0.291381277819769	13.600502154221	0.291381277819769	0.724840561855727	318.392	295.208	318.174356196	124	0	0.295966483691605	-0.492776849083606	0.492776849083606	0.295966483691605	1	1.69565217391304	2.47826086956522	19.1421469681045	10.1117589297583	2.14862963862736	-2.12362187490713	2.32337928955278	-2.03669954238011	5.67355957479536	0.272616487877233	1.91229671698619	654.466296965236	16.070703332936	13.5551435711878	13.5551435711878	11.2540201954235	8.32752268096256	8.32752268096256	5.9437556118608	5.9437556118608	4.19257340864743	4.19257340864743	2.8609334324956	2.8609334324956	-2.04	249246.091010482	15.840489018927	7.48574965446788	3.83754344940186	135.798550952097	9.4737259076001	11.5667326743298	0	0	6.01046483958684	0	4.56709964779136	9.37439356862203	0	0	25.683286491704	24.9743773827752	18.6774905428358	25.1045354954874	13.8641409552749	0	0	9.55107816873857	7.04767198267719	38.5249297375561	13.2137639290258	30.2131656180438	0	23.0173561594162	9.4737259076001	4.39041504767482	11.7599766728707	0	22.7648420977644	7.04767198267719	5.8172208410459	38.5249297375561	24.3959447769979	0	11.2573794865455	0	36.28	0	4.39041504767482	0	5.8172208410459	24.9737406018966	30.5198443553235	31.3951990057012	12.2632106400747	11.6147716304685	4.98397852094721	9.4737259076001	27.1023022770479	0	4.33899092970522	0	1.70462396069539	0.272898295120518	5.22141770597128	8.50101693643992	1.28643870202402	1.90564452632905	0.5	23	0	4	0	1	1	1	1	2	4	0	5	0	0	0	0	3	4.338	87.294	4.33724216831843
CHEMBL3093025	Cn1c2cnc1OCCCCCCCCOc1cc3ccccc3cc1-2	6.21147486772487	0.674981995884774	6.21147486772487	0.674981995884774	0.548037175489172	350.462	324.254	350.199428072	136	0	0.295966486289987	-0.492863794531525	0.492863794531525	0.295966486289987	0.846153846153846	1.5	2.26923076923077	16.4946398485324	10.0375691941979	2.15410879775353	-2.13940702020227	2.35413155057107	-2.03620152263259	5.89743578764152	0.272634152753101	1.75834158145634	884.979674511602	17.7693739456852	15.4092299057474	15.4092299057474	12.8264998404949	9.63255738031423	9.63255738031423	6.99879240423826	6.99879240423826	5.09681957088763	5.09681957088763	3.57272480988474	3.57272480988474	-2.49	1574536.87726252	16.9505644098346	7.81326671793525	3.5466390710222	154.314680080906	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	49.9487547655505	35.7468258117048	12.6111234743742	25.1045354954874	9.4737259076001	10.7724484289296	0	9.55107816873857	7.04767198267719	38.5249297375561	13.2137639290258	42.5950459823827	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	38.5249297375561	42.5950459823827	0	22.029827915475	0	36.28	0	0	0	0	6.01046483958684	43.0622984947072	36.4557349206336	0	17.8116152020816	41.3821809317169	9.4737259076001	14.1426941609977	0	4.49037903124213	2.40207682455698	2.09633975812547	0.924186980347695	13.4271617659537	9.02446046608114	1.48404722710684	2.00865378558831	0.409090909090909	26	0	4	0	1	1	2	1	3	4	0	4	0	0	0	0	4	5.3521	104.842	4.60205999132796
CHEMBL3093027	Cn1c2cnc1OCCCCCCCCOc1ccc(F)cc1-2	13.7087014015125	-0.283393749475098	13.7087014015125	0.283393749475098	0.724840561855727	318.392	295.208	318.174356196	124	0	0.295966496530832	-0.492883677176724	0.492883677176724	0.295966496530832	1	1.69565217391304	2.47826086956522	19.1421453952129	10.1112748208941	2.15080226432084	-2.1236452218675	2.32390410557949	-2.03703640027243	5.67419200709377	0.27263186153621	1.91884746381553	654.466296965236	16.070703332936	13.5551435711878	13.5551435711878	11.2540201954235	8.32752268096256	8.32752268096256	5.9437556118608	5.9437556118608	4.1905246756079	4.1905246756079	2.86197032672889	2.86197032672889	-2.04	250822.841051776	15.840489018927	7.48574965446788	3.83754344940186	135.798550952097	9.4737259076001	11.5667326743298	0	0	6.01046483958684	0	4.56709964779136	9.37439356862203	0	0	25.683286491704	31.0407444512369	12.6111234743742	25.1045354954874	13.8641409552749	0	0	9.55107816873857	7.04767198267719	38.5249297375561	13.2137639290258	30.2131656180438	0	23.0173561594162	9.4737259076001	4.39041504767482	11.7599766728707	0	22.7648420977644	7.04767198267719	5.8172208410459	38.5249297375561	24.3959447769979	0	11.2573794865455	0	36.28	0	4.39041504767482	0	5.8172208410459	30.5371920935936	24.9563928636265	31.3951990057012	12.2632106400747	11.6147716304685	4.98397852094721	9.4737259076001	27.2046953546494	0	4.31753165154951	0	1.50842025699169	0.407182119761486	5.17660619803477	8.52338235174184	1.31611331569665	1.87940208490804	0.5	23	0	4	0	1	1	1	1	2	4	0	5	0	0	0	0	3	4.338	87.294	4.2839966563652
CHEMBL3093030	Cn1c2cnc1OCCCCCCCCOc1ccccc1-2	6.00336262282691	0.68025462962963	6.00336262282691	0.68025462962963	0.731360563093929	300.402	276.21	300.183778008	118	0	0.295966483591691	-0.492887326702533	0.492887326702533	0.295966483591691	0.909090909090909	1.59090909090909	2.40909090909091	16.494629245257	10.1140248402488	2.13468406667829	-2.11911227789985	2.31366033607197	-2.03454784686989	5.67176050961803	0.272631891475968	1.87741285127416	606.88466633892	15.2004598449329	13.2545293673682	13.2545293673682	10.8601733453061	8.22785684193498	8.22785684193498	5.79943366712049	5.79943366712049	4.13597471289267	4.13597471289267	2.83784802575072	2.83784802575072	-1.97	177059.016586116	14.9461567119817	7.34067793197174	3.43263732169208	131.633015549171	9.4737259076001	5.74951183328391	0	0	6.01046483958684	0	4.56709964779136	4.98397852094721	0	0	37.8160206286273	24.9743773827752	12.6111234743742	25.1045354954874	9.4737259076001	0	0	9.55107816873857	7.04767198267719	38.5249297375561	13.2137639290258	30.4623118454595	0	23.0173561594162	9.4737259076001	0	11.7599766728707	0	22.7648420977644	7.04767198267719	0	38.5249297375561	30.4623118454595	0	11.2573794865455	0	36.28	0	0	0	0	6.01046483958684	43.0622984947072	25.683286491704	0	36.0107164074665	11.0503455894088	9.4737259076001	13.8245037320484	0	4.41031320861678	0	2.09971655328798	0.923075869236584	8.83286485890653	9.06905494142101	1.51454569790879	1.99259180524061	0.5	22	0	4	0	1	1	1	1	2	4	0	4	0	0	0	0	3	4.1989	87.3360000000001	4.2908959423078
CHEMBL3092911	Cn1c2cnc1ONC(=O)CCCCCCCCCOc1ccccc1-2	11.909746567449	-0.111666797891996	11.909746567449	0.111666797891996	0.773561551740228	357.454	330.238	357.205241724	140	0	0.323103819711576	-0.492887326660167	0.492887326660167	0.323103819711576	1.03846153846154	1.76923076923077	2.61538461538462	16.6646538073244	10.0814218715517	2.14615939925841	-2.12732364636382	2.31162255004531	-2.27413984830333	5.74506957674326	-0.127690007404685	1.78526874620764	726.841527634767	18.1920236764956	15.3698844390186	15.3698844390186	12.7540201954235	9.45098338839731	9.45098338839731	6.68182582562636	6.68182582562636	4.6704679755592	4.6704679755592	3.14898146132932	3.14898146132932	-2.5	1135968.35197447	18.2958477508651	9.26765426598352	4.77493724402167	154.028322561094	9.57445153753668	5.74951183328391	0	0	5.90717972935151	6.01046483958684	9.36163683186318	4.98397852094721	5.4800965981212	0	44.2368422515533	24.9743773827752	19.0319450973002	18.4976535309745	14.3689887216085	5.90717972935151	0	15.0311747668598	7.04767198267719	51.3665729834081	6.60688196451292	30.4623118454595	0	23.0173561594162	15.0545481356579	0	11.7599766728707	0	22.065139862603	11.842209166749	0	51.3665729834081	30.4623118454595	0	11.2573794865455	0	65.38	0	4.79453718407182	0	5.90717972935151	19.0381684270258	36.2693561886074	25.683286491704	6.19684357161308	35.880239904315	10.4640751190684	9.57445153753668	7.8311730494667	0	21.5897356232565	0	4.3361992420425	0.728335013017553	8.28008286261398	9.99120704897355	0.716546903273094	1.86005359068941	0.5	26	1	6	0	1	1	1	1	2	5	1	6	0	0	0	0	3	4.0103	99.8457	4.21467016498923
CHEMBL1088182	Cn1cc(-c2coc(-c3ccc(Cl)cc3)n2)c2ccccc21	5.91455743773872	0.59685263920383	5.91455743773872	0.59685263920383	0.512283206269264	308.768	295.664	308.071640716	108	0	0.226001545957668	-0.443838130972859	0.443838130972859	0.226001545957668	1.04545454545455	1.81818181818182	2.63636363636364	35.4956914426969	10.1262546576621	2.13004053026832	-1.9479874916156	2.31198463257305	-1.81455526292167	6.30162335317732	0.574765491010765	1.81680946368225	950.804612121297	15.1040835277556	11.9541426463693	12.7100715923877	10.7203466906123	6.98110926405429	7.35907373706352	5.21562042982876	5.65205621030074	3.76826641999396	4.02024273533344	2.66830719913385	2.79429535680359	-2.52	239689.860305785	13.1643758311065	5.03748684283775	2.10588389098696	132.328573557272	8.9842505848447	11.9570909904875	0	5.89072392202591	0	0	0	4.98397852094721	0	0	29.8000410956173	30.331835342308	40.2969767835066	0	4.41715093705335	22.5038648223136	0	9.55107816873857	7.04767198267719	0	0	66.0135764286863	0	22.7115549002684	0	0	0	11.6009398902325	9.55107816873857	7.04767198267719	0	0	65.4080940519984	5.02263331374133	33.6144798323494	0	30.96	0	0	0	0	10.9133572357672	16.8208309782425	10.9029249320811	6.26316299563906	43.4458743934469	27.8806558772749	16.0180908272859	7.73822291600295	5.91455743773872	4.62078798185941	1.86623992536511	3.99374364551283	0.59685263920383	15.7359667776654	3.77765405853699	0	2.03375239589255	0.055555555555556	22	0	3	0	0	0	2	2	4	3	0	4	2	0	0	0	4	5.1537	88.862	3.51999305704285
CHEMBL1088181	Cn1cc(-c2coc(C3CCNCC3)n2)c2ccccc21	5.76856127173092	0.453681867808852	5.76856127173092	0.453681867808852	0.783452143066536	281.359	262.207	281.152812228	108	0	0.197268381222652	-0.448025011072146	0.448025011072146	0.197268381222652	1.23809523809524	2.04761904761905	2.9047619047619	16.3426919143824	9.98167405639859	2.20963922168747	-2.18717726500348	2.31858530421715	-2.26246327739163	5.94438102048588	0.373993832238025	1.73786215130014	765.287120818391	14.2338400397525	12.1725544905374	12.1725544905374	10.3264998404949	7.53303831921284	7.53303831921284	5.76608620282664	5.76608620282664	4.38325081685267	4.38325081685267	3.2135114970912	3.2135114970912	-2.07	169611.944199118	12.6541777250461	5.04076404313421	2.15684507122772	123.336954726388	14.301039188851	11.9570909904875	5.89072392202591	0	0	0	0	4.98397852094721	0	0	18.1991012053848	31.9975231261388	35.6287980242297	0	4.41715093705335	10.9029249320811	0	14.8678667727449	7.04767198267719	18.7595492920134	13.0895128118252	42.6161987631245	0	11.2573794865455	5.31678860400633	0	0	0	22.6405909805637	7.04767198267719	0	24.6502732140393	41.1426257781519	0	22.1603044186265	0	42.99	0	0	0	0	5.91790604616139	43.0792594662485	10.9029249320811	6.26316299563906	0	47.3938720799344	9.40112945800056	7.91097072625347	0	4.75985260770975	4.60470119471878	3.31600321764508	1.34204685269169	8.40791748026371	6.15163517258755	2.10445956507284	2.06907984972379	0.352941176470588	21	1	4	0	1	1	1	2	3	4	1	4	2	0	1	1	4	3.3003	83.2607000000001	3.23822246249182
CHEMBL4080505	Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4ccc(Cl)cc4)n3)ccc21	13.1072870960517	-0.467003930946932	13.1072870960517	0.409774814574945	0.316975388252689	473.964	449.772	473.161852688	172	0	0.294541543038558	-0.349778000373631	0.349778000373631	0.294541543038558	1	1.76470588235294	2.52941176470588	35.4956920806798	10.0580437633323	2.26744548532121	-2.25315398565723	2.27377752254677	-2.39550361890654	6.44531517216285	-0.126795692289905	1.43000701325191	1373.97737808729	23.6561252916334	18.7923520337658	19.5482809797842	16.4912036384414	11.2814161020278	11.659380575037	8.46497394260112	8.9014097230731	6.12331228701918	6.37528860235867	4.33602160835005	4.46200976601979	-3.71	81021737.1406679	22.1005482027151	9.26876764952182	4.38832613294096	201.935395975287	14.7837979826482	0	0	5.94833928098649	11.6904246757164	0	9.58907436814364	9.96795704189442	0	0	23.7336740271557	55.6606672795477	59.7072679499314	11.2573794865455	9.58907436814364	45.8300150537001	0	19.4349664205363	7.04767198267719	19.262464868778	18.4063014158315	71.5107084963573	0	11.2573794865455	5.31678860400633	11.6357255556701	0	11.6009398902325	44.2149039080779	11.842209166749	0	29.6204535445468	60.924623690919	5.02263331374133	22.1603044186265	0	80.12	11.6904246757164	9.58907436814364	0	0	29.62393689825	47.1101555620881	0	17.2935968740766	60.1457081781614	15.2847456459007	11.6009398902325	1.86853832469141	5.99118053857221	36.551352670459	4.60395506559288	3.69961323382395	-0.462779822372242	14.9663979918152	6.40359333514967	1.28461089852451	1.87131554152117	0.230769230769231	34	1	7	0	1	1	2	2	4	6	1	8	5	0	1	1	5	5.2275	133.4412	6.65757731917779
CHEMBL4086448	Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4ccc(F)cc4)n3)ccc21	13.2491115304866	-0.486845200788202	13.2491115304866	0.308853712885689	0.346732785630248	457.509	433.317	457.191403228	172	0	0.294541543038558	-0.349778000373631	0.349778000373631	0.294541543038558	1	1.76470588235294	2.52941176470588	19.1421465664587	10.0580407551572	2.26746352532829	-2.25315392554665	2.27194881362583	-2.39550361965134	6.44519403569548	-0.126796061142946	1.43000701325191	1373.97737808729	23.6561252916334	18.7923520337658	18.7923520337658	16.4912036384414	11.2814161020278	11.2814161020278	8.46497394260112	8.46497394260112	6.12331228701918	6.12331228701918	4.33602160835005	4.33602160835005	-4.07	81021737.1406679	21.7588463210564	9.05247164054912	4.26311536697746	195.797665151332	14.7837979826482	5.8172208410459	0	5.94833928098649	11.6904246757164	0	9.58907436814364	14.3583720895692	0	0	0	67.7934014164709	54.6846346361901	11.2573794865455	13.9794894158185	34.2290751634676	0	19.4349664205363	7.04767198267719	19.262464868778	18.4063014158315	72.3052960236619	0	11.2573794865455	5.31678860400633	16.0261406033449	0	0	44.2149039080779	11.842209166749	5.8172208410459	29.6204535445468	60.924623690919	0	22.1603044186265	0	80.12	11.6904246757164	13.9794894158185	0	5.8172208410459	41.3688420685055	30.3426170780913	12.1327341369232	35.4926980794615	29.8138728358534	15.2847456459007	0	15.0978085853367	0	36.3763107220953	3.86556940947994	3.35112174430682	-0.869522644605374	13.4454389424471	6.28821014405247	1.25769817264985	1.85403159090388	0.230769230769231	34	1	7	0	1	1	2	2	4	6	1	8	5	0	1	1	5	4.7132	128.3892	5.55284196865778
CHEMBL4063457	Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4cccnc4)n3)ccc21	13.0868297498434	-0.463449106650349	13.0868297498434	0.413659705260534	0.372883833044165	440.507	416.315	440.196074008	166	0	0.294541543038558	-0.349778000373631	0.349778000373631	0.294541543038558	1.03030303030303	1.87878787878788	2.66666666666667	16.1848006336315	10.0580720947337	2.26734788581888	-2.25315354023394	2.27028870278569	-2.39550362056116	6.4451871609964	-0.126795666730843	1.43869896635587	1325.49707941743	22.7858818036303	18.3616011562565	18.3616011562565	16.097356788324	11.0314813758279	11.0314813758279	8.19978131730189	8.19978131730189	5.94062755372111	5.94062755372111	4.22964685664566	4.22964685664566	-4.07	57331968.447355	20.8116658181057	8.81716127459855	4.19212592040909	190.851777729352	14.7837979826482	0	0	5.94833928098649	11.6904246757164	0	14.5730528890909	9.96795704189442	0	0	0	55.6606672795477	67.0783217794163	11.2573794865455	9.58907436814364	34.2290751634676	0	24.4189449414835	7.04767198267719	19.262464868778	18.4063014158315	66.749028188919	0	11.2573794865455	5.31678860400633	11.6357255556701	0	0	49.1988824290251	11.842209166749	0	29.6204535445468	61.185576697222	0	22.1603044186265	0	93.01	11.6904246757164	9.58907436814364	0	0	24.6013035845086	47.1101555620881	0	29.6872840173028	48.0129740412382	20.268724166848	0	1.87039246871588	0	40.6154380561759	3.93908080799405	3.66998846787003	-0.452364695001987	11.3151139528891	9.87808270776563	1.29118781605623	1.87308041753513	0.24	33	1	8	0	1	1	1	3	4	7	1	8	5	0	1	1	5	3.9691	126.2262	4.87942606879415
CHEMBL4091310	Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4cccs4)n3)ccc21	13.0683941129325	-0.453154865149814	13.0683941129325	0.414310558250923	0.357696000523123	445.548	422.364	445.157245976	162	0	0.294541543038558	-0.349778000373631	0.349778000373631	0.294541543038558	1.09375	1.9375	2.71875	32.1334744588864	10.0581096869198	2.26735006738445	-2.25315255349857	2.27776917960172	-2.39550360261732	7.13032739225107	-0.126795461596481	1.4426832983176	1289.2231208905	22.0787750224437	17.7452855820308	18.5617821629585	15.597356788324	10.6662348673662	11.5458876786211	7.9353823379637	8.88307653096257	5.75695218100479	6.64932466504538	4.11613252207468	4.81144194209405	-3.52	39612863.5974376	20.3864403407023	8.54734569745679	3.88986748455241	189.272493018817	14.7837979826482	0	0	5.94833928098649	11.6904246757164	0	9.58907436814364	9.96795704189442	0	11.3367858779347	6.06636706846161	54.974362981552	49.1211831444931	16.1345266802468	9.58907436814364	45.5658610414023	0	19.4349664205363	7.04767198267719	19.262464868778	18.4063014158315	59.7354038161587	0	10.5710751885498	5.31678860400633	11.6357255556701	0	11.3367858779347	44.2149039080779	11.842209166749	0	29.6204535445468	54.1719523244617	0	21.4740001206308	0	80.12	11.6904246757164	9.58907436814364	0	0	24.6013035845086	46.4238512640924	0	28.6303827520114	53.3930368117041	15.2847456459007	0	1.87871432362865	1.620933097438	37.5474347433666	5.98262589168769	2.91792794124102	-0.392048040525742	11.6181360722307	6.47377068434335	1.30568363521723	1.88015498470585	0.25	32	1	7	0	1	1	1	3	4	7	1	8	5	0	1	1	5	4.63560000000001	126.3082	4.50584540598156
CHEMBL2430227	Cn1cc(C(c2ccc(F)cc2)c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21	13.7543972302215	-0.223307088267406	13.7543972302215	0.026296296296297	0.230395316678341	526.247	507.095	523.989901028	150	0	0.122728343525825	-0.350227238622141	0.350227238622141	0.122728343525825	0.7	1.16666666666667	1.63333333333333	79.9197618536208	9.84579129899029	2.24703727259658	-2.17520050753865	2.4124177787918	-2.02780910112123	9.1045214148774	0.626552560660786	1.85604875392015	1310.7427996058	20.9908348737037	16.5338741094927	19.7058671877221	14.4187239933699	9.66579589695319	11.2517924360679	7.69819868882149	9.52954974640486	5.79000127490573	6.77650455233981	4.43146804478111	5.15363856569607	-2.37	9927080.62216478	19.585056734578	7.39707189283299	3.20689425419261	190.742641367713	9.13419929558271	5.8172208410459	0	0	0	0	0	4.39041504767482	0	0	43.9926219328219	65.2212910227839	63.1582260505689	0	4.39041504767482	53.6657376600608	0	9.13419929558271	14.0953439653544	5.91790604616139	0	104.510372175644	0	0	0	4.39041504767482	0	31.8598877958987	9.13419929558271	14.0953439653544	5.8172208410459	22.6082605212524	82.0027968595071	0	21.8058498641621	0	9.86	0	4.39041504767482	0	11.7351268872073	0	14.5088905233618	32.9327528475561	12.1327341369232	12.1327341369232	103.881320610832	0	20.1622995145921	7.26252753606289	0	2.3762960600907	5.80608906525573	-0.249603384563702	19.6084692771354	4.39275486583522	0	4.14116706559167	0.12	30	0	2	0	0	0	3	2	5	2	0	5	3	0	0	0	5	7.5143	128.583	4.41005039867429
CHEMBL52851	Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21	12.7432065696649	-0.375659958427815	12.7432065696649	0.368290343915343	0.561535461436329	356.385	340.257	356.127325752	132	0	0.259140187762435	-0.349902300462427	0.349902300462427	0.259140187762435	0.814814814814815	1.44444444444444	2.22222222222222	16.1725792209977	9.95853469269439	2.3470910203033	-2.02356187030729	2.37613804672117	-2.22303731740159	6.50375427711421	-0.122336705838103	1.88130044435493	1206.47068509381	18.7063778233275	14.8542897901342	14.8542897901342	13.0585506480638	8.60813488359593	8.60813488359593	6.73232610469087	6.73232610469087	5.1005082311538	5.1005082311538	3.92186901369493	3.92186901369493	-3.67	2836089.15503803	15.5744572702971	5.41119339613672	2.09770051946409	154.276863069559	9.13419929558271	5.64717722076773	0	0	11.814359458703	0	14.90586297215	4.98397852094721	0	0	18.1991012053848	18.1991012053848	60.1019268101335	11.1462090601385	9.58907436814364	44.8968948861551	0	19.4349664205363	14.0953439653544	0	0	66.1156361090029	0	0	5.31678860400633	0	0	0	25.9325372752329	23.684418333498	0	11.126902983394	54.9887331256089	0	33.0825354274521	0	68.92	0	9.58907436814364	0	11.814359458703	16.7096605518355	27.4997778590106	0	6.19684357161308	72.0214328149329	10.3007671249535	0	3.83777998236332	0	29.8699426773056	4.25643980431679	4.05355347694634	-0.743950302343158	11.603127234301	5.47604447488872	0	3.81372931888805	0.095238095238095	27	1	6	0	1	1	1	3	4	5	1	6	2	0	0	0	5	2.6322	103.5967	5.4294570601181
CHEMBL6291	Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21	13.0533404097406	-0.376877333641853	13.0533404097406	0.110256750842901	0.177567004481823	457.559	434.375	457.157245976	166	0	0.259139162360137	-0.378716481951098	0.378716481951098	0.259139162360137	0.939393939393939	1.51515151515152	2.18181818181818	32.1665773845487	9.95478541522479	2.34751767641069	-2.04286614079059	2.38331431935257	-2.22310126689109	8.13173731969394	-0.122339167963544	1.67002488651048	1476.75908191249	23.1121552172633	18.091345367037	18.9078419479648	15.9523974981812	10.6488262489654	11.6344248086189	8.0236608833399	9.16041071402602	5.95632470920691	6.76012822299773	4.55806319608567	5.05141341107037	-3.78	46957451.8163575	21.0860374834945	8.29048302483013	3.61878627949833	194.300393153445	14.8678667727449	0	5.16765176957805	0	11.814359458703	0	20.3151465779415	0	0	0	48.1600873601608	18.5535557598492	64.6717219861188	11.1462090601385	9.58907436814364	61.6959551019728	5.40928360579152	14.450987899589	12.7813394598394	12.9655780288386	5.75285360674679	72.051526674313	0	0	11.0504560811685	0	0	11.7618849493911	31.8690641306106	23.1815027567334	5.40928360579152	17.54772460632	60.924623690919	0	32.9520589243006	0	105.9	0	9.58907436814364	0	16.9820112282811	17.6909654660511	45.1064280772289	11.7618849493911	0	72.5393953213876	9.88388825179769	11.1429510829537	4.0798520984664	1.31713319954769	26.0522082743449	11.8633698045102	9.75258779403094	-0.014705121562811	15.769276376717	4.69524483765188	0.71551563854549	1.93618376441498	0.16	33	4	7	0	1	1	2	2	4	6	3	8	6	0	0	0	5	3.71697	133.8098	5.7594507517174
CHEMBL4435609	Cn1cc(CN2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c2cc(C(=O)Nc3ccc(F)cc3)ccc21	13.2256414513278	-0.327156094003916	13.2256414513278	0.200253048678624	0.258308847815874	532.663	499.399	532.263839896	202	0	0.255182331879129	-0.350212490116707	0.350212490116707	0.255182331879129	0.775	1.425	2.125	19.1421478681253	10.036851600895	2.19426153487787	-2.34297187449908	2.25226226912493	-2.44872178148248	6.06172226187396	0.10221383237944	1.07377273425742	1602.42181773466	27.4761162479423	22.6854488133159	22.6854488133159	19.513173026296	13.7567260609434	13.7567260609434	10.5734329750258	10.5734329750258	7.76236057885511	7.76236057885511	5.51519725553017	5.51519725553017	-4.26	2007723618.48501	25.9879562555174	11.4617804747501	5.83326367039831	234.013774965662	9.88388825179769	5.8172208410459	0	0	5.90717972935151	0	14.5943566457728	4.39041504767482	0	0	54.5973036161545	64.7183754460193	74.6668166882273	0	9.18495223174664	22.4974909361161	0	14.3669191094923	7.04767198267719	13.0895128118252	31.4958142276566	125.766291983136	0	11.126902983394	5.31678860400633	10.0778013223584	0	0	46.4531244624941	20.1371847945023	5.8172208410459	21.4848916591628	103.258716666999	0	22.029827915475	0	40.51	0	9.18495223174664	0	11.7244005703974	11.2508377663806	50.1714633675565	34.3865401037112	12.1327341369232	31.3131402565236	74.4114878328046	0	15.3523082217144	0	17.918064252179	3.95825753991066	7.32655188413718	-0.527409142682539	31.0542738818737	2.17359985071749	5.86429476623753	2.04672541257932	0.205882352941176	40	1	5	0	1	1	4	1	5	4	1	6	7	0	1	1	6	6.55450000000001	159.7042	4.42550573171467
CHEMBL4582347	Cn1cc(CNCCc2ccc(-c3ccccc3)cc2)c2cc(C(=O)Nc3ccc(F)cc3)ccc21	13.1513719350557	-0.333291780426586	13.1513719350557	0.217388877954057	0.248410817140398	477.583	449.359	477.221640736	180	0	0.255182331875182	-0.350212624562109	0.350212624562109	0.255182331875182	0.861111111111111	1.58333333333333	2.33333333333333	19.142146415178	10.028514449361	2.11773381458706	-2.07588230692111	2.23305895598872	-2.16265530689374	6.06166404019086	0.102216268393746	1.21072905022866	1472.85643957125	24.9072021471899	20.1697012787563	20.1697012787563	17.5636832835128	12.0664662460289	12.0664662460289	8.94791392680577	8.94791392680577	6.40321994918674	6.40321994918674	4.4424879012225	4.4424879012225	-4.22	230807756.956979	23.5185450681311	10.5860175403136	5.36912040856324	209.954974619203	15.200676855804	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	54.5973036161545	77.6839534748578	41.9430346586645	0	9.18495223174664	22.4974909361161	0	9.88388825179769	7.04767198267719	12.9655780288386	11.8615450099189	125.766291983136	0	11.126902983394	10.6335772080127	10.0778013223584	0	0	17.0190357830554	20.0132500115158	5.8172208410459	21.4848916591628	103.258716666999	0	22.029827915475	0	46.06	0	9.18495223174664	0	11.7244005703974	17.7955941722931	29.4319544526166	28.8230886120142	12.1327341369232	31.3131402565236	69.92845697511	0	15.2310444643062	0	12.765254909273	7.42484304052073	7.08523508469839	-0.550680658380644	30.5940932261419	3.04081314945302	1.56377806354649	2.01228538710758	0.129032258064516	36	2	4	0	0	0	4	1	5	3	2	5	8	0	0	0	5	6.569	144.5609	4.34390179798717
CHEMBL4538058	Cn1cc(CNCCc2ccc(-c3ccccc3)cc2)c2cc(CNc3ccc(F)cc3)ccc21	13.1391482956	-0.219818613381991	13.1391482956	0.219818613381991	0.232154313809606	463.6	433.36	463.24237618	176	0	0.122859075898644	-0.380963662274827	0.380963662274827	0.122859075898644	0.742857142857143	1.45714285714286	2.22857142857143	19.1421458122395	10.0285605722492	2.07796096163819	-2.08326196881733	2.23228663602265	-2.16078661118251	5.84363998155513	0.627753722505574	1.1787381058348	1387.66844078887	24.0369586591869	19.968559769479	19.968559769479	17.1529996809898	12.0694488819835	12.0694488819835	8.96691632803616	8.96691632803616	6.44421037203006	6.44421037203006	4.49374096781647	4.49374096781647	-3.89	155667263.331605	22.8802024665776	10.5792601820862	5.6122506127822	205.793452519159	15.200676855804	5.8172208410459	0	0	0	0	0	4.39041504767482	0	0	60.6636706846161	77.1810378980932	42.92433957288	0	4.39041504767482	16.5903112067646	0	9.88388825179769	7.04767198267719	19.5103344347512	11.8615450099189	125.766291983136	0	11.126902983394	10.6335772080127	10.0778013223584	0	0	11.1118560537039	26.5580064174283	5.8172208410459	16.690354475091	103.258716666999	0	22.029827915475	0	28.99	0	4.39041504767482	0	5.8172208410459	6.54475640591258	25.1977207094347	50.8529165274893	12.1327341369232	6.06636706846161	95.175230163172	0	15.3254912708066	0	0	8.26397356773161	8.47947074857941	-0.219818613381991	32.4046339930926	3.2045412085779	2.44789607694208	2.0938117476518	0.161290322580645	35	2	3	0	0	0	4	1	5	3	2	4	9	0	0	0	5	6.92880000000001	143.9344	5.68193666503724
CHEMBL4160724	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5)ccc4=O)cc3)ccnc21	12.7623204377313	-0.592353860532071	12.7623204377313	0.199999389572161	0.358065362754305	516.355	498.211	515.059301536	168	0	0.279704151867653	-0.456543369719361	0.456543369719361	0.279704151867653	0.970588235294117	1.73529411764706	2.5	79.9187313446515	10.2401504266915	2.14202894190096	-2.09752478041006	2.29313996902404	-2.24990413974787	9.10300101922744	0.101475927933069	1.32877347913418	1556.85569500905	23.6561252916334	17.9744674950554	19.5604640341701	16.4743668860358	10.33047608705	11.1234743566073	7.50315833459418	8.41883386338587	5.18246648131241	5.71113199435064	3.45483836064989	3.71917111716901	-4.24	78007573.4583986	21.5976159565149	8.95090735207453	4.32957119300148	202.12473462251	14.6207512055977	17.1462008873355	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	9.66578145609239	5.09868180830104	0	15.9299438979493	60.6636706846161	41.864675556494	11.0736104891484	9.53140013787187	38.5579113372169	0	19.3315629121848	7.04767198267719	0	5.31678860400633	105.71054355457	0	17.1864099412514	15.4824419497069	5.68738627468356	11.4990236665678	15.9299438979493	25.2387426415363	7.04767198267719	0	10.4884651789203	94.5878251678212	0	16.7207877099161	0	91.04	11.335970121252	9.58907436814364	0	5.69392799484846	17.1864099412514	21.1935072257485	16.9450135752199	36.5286789139211	48.1434505443897	31.3293928312039	4.73686295380005	10.3278620376243	3.38284134442923	29.40119759649	7.83896203518725	1.39767397834182	0.693892367118478	19.3099574277834	5.14181075545129	0	1.92246912424092	0.04	34	1	8	0	0	0	2	3	5	7	1	9	5	0	0	0	5	4.9263	132.7172	4.63751752524883
CHEMBL4162195	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5F)ccc4=O)cc3)ccnc21	14.3118764567856	-0.712346301953084	14.3118764567856	0.104062572078636	0.34040961373052	534.345	517.209	533.049879724	174	0	0.279704168106441	-0.456543369719361	0.456543369719361	0.279704168106441	1.05714285714286	1.85714285714286	2.62857142857143	79.9187313621685	10.2389708369454	2.15414843447705	-2.10158795041406	2.29375049446582	-2.25237719941475	9.10300297322554	0.101469498799753	1.34197586505356	1629.05320037596	24.5263687796364	18.275081698875	19.8610782379897	16.8850504885587	10.4361249902213	11.2291232597786	7.62247505385811	8.5381505826498	5.24784706806614	5.74109870678318	3.51844741167615	3.85159643570647	-4.31	110825662.657179	22.4806406710143	9.14656931149848	4.55554295220759	206.290270025437	14.6207512055977	28.650808003065	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	15.9299438979493	54.5973036161545	41.864675556494	5.3862242144648	13.9218151855467	38.5579113372169	0	19.3315629121848	7.04767198267719	0	5.31678860400633	105.461397327155	0	17.1864099412514	15.4824419497069	10.0778013223584	11.4990236665678	15.9299438979493	25.2387426415363	7.04767198267719	5.8172208410459	10.4884651789203	88.5214580993596	0	16.7207877099161	0	91.04	17.1531909622979	13.9794894158185	0	11.381314269532	21.6591294570838	15.7152043703777	24.3959447769979	42.5950459823827	23.8779822705432	31.3293928312039	4.73686295380005	23.8992076686892	3.19367467776256	29.3675540839379	7.55421312173297	0.398479505027802	-0.053735038317038	15.9376063983154	4.8812289079247	0	1.90510400825989	0.04	35	1	8	0	0	0	2	3	5	7	1	10	5	0	0	0	5	5.0654	132.6752	4.6884580415988
CHEMBL4165808	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5F)ccc4=O)cc3F)ccnc21	14.811580748042	-0.874938894545677	14.811580748042	0.044844465082752	0.323737127636492	552.335	536.207	551.040457912	180	0	0.279705764785529	-0.453452983431138	0.453452983431138	0.279705764785529	1	1.83333333333333	2.61111111111111	79.9187313796144	10.2292024681348	2.16767056565178	-2.10943167189031	2.3132993721944	-2.25315973614877	9.10300326532037	0.101467840992744	1.37836207494077	1699.50437389222	25.3966122676395	18.5756959026946	20.1616924418093	17.2957340910817	10.5417738933925	11.3347721629499	7.74329876153884	8.65897429033053	5.31751727127459	5.81076890999164	3.56499747294447	3.89814649697479	-4.38	159664891.222811	23.366001921209	9.34376001372333	4.47643916523694	210.455805428363	14.6207512055977	22.9012961697811	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	18.446611551442	5.09868180830104	0	15.9299438979493	42.4645694792313	47.9310426249556	5.3862242144648	18.3122302332215	38.5579113372169	0	19.3315629121848	7.04767198267719	0	5.31678860400633	105.212251099739	0	17.1864099412514	15.4824419497069	14.4682163700332	11.4990236665678	15.9299438979493	25.2387426415363	7.04767198267719	11.6344416820918	10.4884651789203	82.455091030898	0	16.7207877099161	0	91.04	28.6643397981923	18.3699044634933	0	17.124284382651	21.2556327843488	16.8145370720684	30.4623118454595	18.3295777085363	23.8779822705432	31.3293928312039	4.73686295380005	38.2783567246997	3.16886135006462	29.2779455553412	7.12113158356215	-0.351675393351303	-1.85055927311837	12.6444940502648	4.625207135018	0	1.83623826751915	0.04	36	1	8	0	0	0	2	3	5	7	1	11	5	0	0	0	5	5.2045	132.6332	4.7867479478036
CHEMBL4164732	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)c(C(F)(F)F)c5)ccc4=O)cc3)ccnc21	13.2379210148959	-4.68778935365524	13.2379210148959	0.026932798291734	0.303079725711272	539.901	522.765	539.097201744	192	0	0.417419778529097	-0.456543369719361	0.456543369719361	0.417419778529097	1.02631578947368	1.78947368421053	2.52631578947368	35.4956926143365	10.1625897283227	2.33214989799264	-2.12565251700436	2.35428882026248	-2.25144084630054	6.31050558601412	-0.137036918791772	1.34758971409487	1729.50453622734	27.0263687796364	19.5310106448935	20.2869395909119	18.0963753539639	11.0640894632305	11.4420539362397	8.18864984596075	8.59584997270135	5.6111845354229	5.94077275646295	3.73401385782187	3.9587052663586	-4.64	351772413.640158	25.0281836314532	9.67258011745048	4.9573290753375	217.422001566926	14.6207512055977	17.1462008873355	5.69392799484846	5.42879039190054	5.90717972935151	6.17629851744348	9.58907436814364	9.66578145609239	18.2699269513255	0	11.6009398902325	54.5973036161545	37.3919560406616	21.6596952945867	22.7026452808963	34.2289073295001	0	19.3315629121848	7.04767198267719	6.17629851744348	5.31678860400633	105.757541775714	0	17.1864099412514	15.4824419497069	18.858631417708	11.4990236665678	11.6009398902325	25.2387426415363	13.2239705001207	0	16.0519166706173	84.0487385835272	5.02263331374133	16.7207877099161	0	91.04	33.7922814389823	22.7603195111681	0	5.68738627468356	17.1864099412514	40.1111491473756	6.06636706846161	36.5286789139211	23.8779822705432	15.3994489332546	16.3378028440326	48.535401868712	5.67212040165584	29.4276003492549	6.86002967098163	-1.17681340255525	0.28074778270216	14.2311446525238	-0.012959594205006	0	1.87717271537438	0.076923076923077	38	1	8	0	0	0	2	3	5	7	1	12	5	0	0	0	5	5.836	135.0292	4.98842955640272
CHEMBL4162360	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)c(C(F)(F)F)c5)ccc4=O)cc3F)ccnc21	14.8441371258781	-4.72541536724279	14.8441371258781	0.007509210499831	0.2686916962499	557.891	541.763	557.087779932	198	0	0.417419778529097	-0.453452983431138	0.453452983431138	0.417419778529097	1.02564102564103	1.82051282051282	2.56410256410256	35.4956926871618	10.1625456120032	2.33238969160102	-2.12735570165596	2.35590875651105	-2.25223049234654	6.3105085397039	-0.137037425268784	1.38009971678479	1799.23749904419	27.8966122676395	19.8316248487131	20.5875537947315	18.5070589564869	11.1697383664018	11.547702839411	8.30947355364148	8.71667368038208	5.68085473863135	6.0104429596714	3.7805639190902	4.00525532762693	-4.71	506755505.478336	25.9193641172667	9.87386044040969	5.1842756578711	221.587536969852	14.6207512055977	11.3966890540516	17.2606606691783	5.42879039190054	5.90717972935151	6.17629851744348	9.58907436814364	14.0561965037672	18.2699269513255	0	11.6009398902325	42.4645694792313	43.4583231091232	21.6596952945867	27.0930603285711	34.2289073295001	0	19.3315629121848	7.04767198267719	6.17629851744348	5.31678860400633	105.508395548299	0	17.1864099412514	15.4824419497069	23.2490464653828	11.4990236665678	11.6009398902325	25.2387426415363	13.2239705001207	5.8172208410459	16.0519166706173	77.9823715150656	5.02263331374133	16.7207877099161	0	91.04	39.6095022800282	27.1507345588429	0	17.124284382651	16.7829132685164	35.1441147806047	24.3959447769979	22.8966773563276	7.04767198267719	15.3994489332546	16.3378028440326	62.9854301717382	5.65425151840235	29.3379918206582	6.39178760245797	-1.9681949614792	-1.53289153112141	10.9910368965206	-0.306607380699251	0	1.80830697463364	0.076923076923077	39	1	8	0	0	0	2	3	5	7	1	13	5	0	0	0	5	5.9751	134.9872	4.68047755093455
CHEMBL4172861	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)c(F)c5)ccc4=O)cc3)ccnc21	13.8104848423669	-0.701313313654884	13.8104848423669	0.044161316863744	0.376728763703475	489.894	472.758	489.100395304	174	0	0.279704151928458	-0.456543369719361	0.456543369719361	0.279704151928458	1.05714285714286	1.85714285714286	2.62857142857143	35.4956924893018	10.2392463288875	2.14751524403183	-2.09909124783893	2.29364162927693	-2.2503984518595	6.30299934697318	0.101475692204	1.3357374366256	1629.05320037596	24.5263687796364	18.275081698875	19.0310106448935	16.8850504885587	10.4361249902213	10.8140894632305	7.62515327299101	8.03235339973162	5.25902454477617	5.56555021899248	3.48856239768031	3.60611094907418	-4.5	114049359.140105	22.3000420079815	9.03435762088793	4.4885820632765	202.725988646677	14.6207512055977	22.9634217283814	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	11.6009398902325	48.5309365476929	43.4583231091232	16.0962438028897	13.9218151855467	34.2289073295001	0	19.3315629121848	7.04767198267719	0	5.31678860400633	106.011311125063	0	17.1864099412514	15.4824419497069	10.0778013223584	11.4990236665678	11.6009398902325	25.2387426415363	7.04767198267719	5.8172208410459	10.4884651789203	84.0487385835272	5.02263331374133	16.7207877099161	0	91.04	17.1531909622979	13.9794894158185	0	10.7165613085898	22.8737962159349	17.0997685036941	29.0777477121431	36.5286789139211	23.8779822705432	15.3994489332546	16.3378028440326	22.9167130533926	5.71691206832251	29.3416515957923	7.53719554376457	0.638933497693942	-0.12991774158678	15.6035777577241	4.91590401490875	0	1.90347465443255	0.04	35	1	8	0	0	0	2	3	5	7	1	10	5	0	0	0	5	4.9563	129.9852	4.48571795213962
CHEMBL4173037	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)c(F)c5)ccc4=O)cc3F)ccnc21	14.8041962974757	-0.863905906247477	14.8041962974757	0.060825123095353	0.357428498360823	507.884	491.756	507.090973492	180	0	0.279705748607545	-0.453452983431138	0.453452983431138	0.279705748607545	1	1.83333333333333	2.61111111111111	35.4956925621031	10.2293760552268	2.16290955206306	-2.10781430869801	2.31320472083497	-2.25120787003237	6.30300207099392	0.101474038065224	1.37209942444453	1699.50437389222	25.3966122676395	18.5756959026946	19.3316248487131	17.2957340910817	10.5417738933925	10.9197383664018	7.74597698067174	8.15317710741235	5.32869474798462	5.63522042220093	3.53511245894863	3.6526610103425	-4.57	164304985.047815	23.1849402530055	9.2323471915323	4.41160809615062	206.891524049603	14.6207512055977	17.2139098950975	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	18.446611551442	5.09868180830104	0	11.6009398902325	36.3982024107697	49.5246901775848	16.0962438028897	18.3122302332215	34.2289073295001	0	19.3315629121848	7.04767198267719	0	5.31678860400633	105.762164897648	0	17.1864099412514	15.4824419497069	14.4682163700332	11.4990236665678	11.6009398902325	25.2387426415363	7.04767198267719	11.6344416820918	10.4884651789203	77.9823715150656	5.02263331374133	16.7207877099161	0	91.04	28.6643397981923	18.3699044634933	0	22.1469176963924	16.7829132685164	22.88090414053	30.4623118454595	12.2632106400747	23.8779822705432	15.3994489332546	16.3378028440326	37.3231981830679	5.69904318506901	29.2520430671956	7.06895347524091	-0.111221400685163	-1.91923268045224	12.3038361259812	4.65988224200206	0	1.83460891369181	0.04	36	1	8	0	0	0	2	3	5	7	1	11	5	0	0	0	5	5.0954	129.9432	4.74787544749436
CHEMBL4171321	Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)ccc4=O)cc3)ccnc21	12.7157052113939	-0.584187708268696	12.7157052113939	0.189875027327263	0.445787219600501	437.459	418.307	437.148789468	162	0	0.27970415186757	-0.456543369719361	0.456543369719361	0.27970415186757	0.939393939393939	1.72727272727273	2.51515151515152	16.4810216202291	10.2402038168403	2.14065252776228	-2.09624801101151	2.29269336383457	-2.24981141725842	6.02237825095204	0.101476021636947	1.33225926922323	1505.16841623414	22.7858818036303	17.6738532912358	17.6738532912358	16.0805200359184	10.2308102480224	10.2308102480224	7.36229071354781	7.36229071354781	5.11203387919823	5.11203387919823	3.44174158599416	3.44174158599416	-4.72	55140540.2419508	20.1976612939137	8.42830322863254	4.09108227604767	188.257187016869	14.6207512055977	17.1462008873355	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	9.66578145609239	5.09868180830104	0	18.1991012053848	48.5309365476929	37.3919560406616	11.0736104891484	9.53140013787187	22.6279674392676	0	19.3315629121848	7.04767198267719	0	5.31678860400633	107.304191107199	0	17.1864099412514	15.4824419497069	5.68738627468356	11.4990236665678	0	25.2387426415363	7.04767198267719	0	10.4884651789203	96.1814727204504	0	16.7207877099161	0	91.04	11.335970121252	9.58907436814364	0	5.69392799484846	17.1864099412514	16.7207877099161	16.9450135752199	36.5286789139211	54.2098176128513	15.3994489332546	4.73686295380005	9.41488994847699	0	29.3062458164551	7.8254319836877	1.44627454642253	0.708363633030286	21.2253055220598	5.15006778666085	0	1.92342076320676	0.04	33	1	8	0	0	0	2	3	5	7	1	8	5	0	0	0	5	4.1638	125.0172	4.23507701535011
CHEMBL280074	Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21	8.92554783674549	0.027342559319922	8.92554783674549	0.027342559319922	0.637033093055423	298.35	280.206	298.154209196	114	0	0.226365831559323	-0.394544035241759	0.394544035241759	0.226365831559323	1.13636363636364	1.95454545454545	2.72727272727273	16.2510622610198	10.2025068989816	2.1124647587825	-2.0923380911722	2.20276956329001	-2.10995488185755	5.83738336486262	0.310536787745168	1.88881131929216	755.318589938864	15.3635965517494	12.3214899361972	12.3214899361972	10.7751882454787	7.09282370181377	7.09282370181377	4.9130440631255	4.9130440631255	3.2574427217113	3.2574427217113	2.15849016042026	2.15849016042026	-2.67	172516.102532827	14.2749656888636	6.39934411656905	2.98760404910913	127.601964284744	20.3072042506447	0	16.981740716219	5.94833928098649	0	0	0	4.98397852094721	9.96795704189442	0	30.331835342308	5.563451491697	20.1371847945023	12.9342020392775	5.10652739484071	22.9300799972055	0	19.519035210633	7.04767198267719	6.54475640591258	23.7852155784382	42.2226069087696	0	0	10.6335772080127	11.7662020588215	0	0	37.7772009758992	13.5924283885898	0	5.563451491697	36.6591554170726	0	11.163877938384	0	87.89	0	0	0	6.60688196451292	24.8557148706467	16.727329430081	0	6.32732007476454	29.8138728358534	37.7182469077775	5.10652739484071	1.84209939531368	0	13.2117590230537	15.2189311669294	2.63337204480558	1.14870790291425	10.0919449406557	1.71117732741245	1.08731377021781	1.88802776203074	0.266666666666667	22	3	7	0	0	0	1	2	3	7	3	7	6	0	0	0	3	1.3796	85.6482	4.09151498112135
CHEMBL594587	Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O	12.792327657545	-1.08151867833145	12.792327657545	0.189783191245583	0.518185232775689	399.45	378.282	399.158291532	150	0	0.326056670965913	-0.479708518365163	0.479708518365163	0.326056670965913	0.966666666666667	1.66666666666667	2.4	16.3682857103001	10.0128885383821	2.2324879714643	-2.14806302310405	2.19214043266696	-2.42464632098441	5.95893480782906	-0.138745165913188	1.53432412647375	1214.84339156646	21.087211190881	16.4481479172689	16.4481479172689	14.508040390847	9.61885224207532	9.61885224207532	7.1543629475125	7.1543629475125	5.03912870881294	5.03912870881294	3.46346703087285	3.46346703087285	-3.93	8914721.78358988	19.3891886208976	8.20656645129861	4.0748363072873	173.326340228196	10.423315998847	11.7357688239964	0	0	5.90717972935151	5.96930528795185	9.47634011921701	4.79453718407182	5.09868180830104	0	72.7964048215393	22.4022669890882	19.0319450973002	5.69392799484846	14.6956017629844	22.6489334462329	0	15.0972733474526	7.04767198267719	12.462662452074	0	90.1201513765464	0	11.2573794865455	5.31678860400633	0	0	0	32.8053379847382	18.263030789675	0	16.0519166706173	78.8627718900009	0	22.029827915475	0	84.22	17.9183258464513	14.6956017629844	0	6.42082162292601	11.3878559896969	21.8993514123236	4.68180293514519	13.1140390511388	72.7964048215393	10.4154704123074	0	1.46488336692702	0	24.6010442391169	18.7910957540192	2.69235897385869	-1.55339803501239	23.8137764417428	0.189783191245583	0	1.66712273476884	0.125	30	2	6	0	0	0	3	1	4	4	2	6	6	0	0	0	4	3.666	115.186	4.36292107536816
CHEMBL3736052	Cn1nccc1-c1ccc2ncc(C(N)=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)c2c1	14.2433124816625	-4.69392772638083	14.2433124816625	0.017766829410256	0.361161381512192	573.601	547.393	573.176993352	210	0	0.417973358643838	-0.368393096048573	0.417973358643838	0.368393096048573	1.05	1.775	2.375	32.2332581368811	10.0313657119037	2.36296586119682	-2.35687921656569	2.40112887722263	-2.48341824124823	7.87897250982937	-0.136650714999402	1.55632363651699	1712.51870907904	28.8192619984499	21.6048843750254	22.4213809559531	18.8245369717747	12.2199959772325	14.068307596497	9.48688302803851	11.4693210063575	6.869735985187	8.17291915770722	4.85205428354548	5.67864436840111	-4.17	702608182.749966	27.3989010708264	10.0977206194362	5.31457377963115	227.796167685176	15.950365812019	0	0	10.0232911534076	5.90717972935151	6.17629851744348	14.4603186401642	8.41779698432894	22.5751429426217	0	6.06636706846161	36.3982024107697	67.9448330050825	34.2806871540537	26.3835793114252	43.8955546388909	0	19.0696792556897	12.7813394598394	6.17629851744348	42.6514931420185	65.9851596058514	0	11.2573794865455	15.950365812019	30.2334039670751	0	0	65.8294507765318	23.2472616535283	0	15.9214401674658	54.8582566224574	0	22.1603044186265	0	126.45	27.6702208918996	26.3835793114252	0	48.804635939398	10.9029249320811	23.5795157385185	27.534703430683	30.0590526263587	12.1327341369232	15.3994489332546	5.73366747716219	69.2915265839551	0	18.1291862291836	7.64743359829404	7.0609362936626	-0.792362232290343	10.9560724927528	-0.691755947668933	0.390147035727497	-1.65785072028308	0.269230769230769	40	3	10	0	1	1	2	2	4	8	2	14	6	0	1	1	5	3.5782	145.8194	5.14996674231023
CHEMBL1088843	FC(F)(F)COc1ccc(C2CC2c2nnc3c4ccccc4cnn23)cc1	12.2462200348649	-4.34110803030644	12.2462200348649	0.185746068489124	0.520282324399664	384.361	369.241	384.11979576	142	0	0.422066378358512	-0.484131916817169	0.484131916817169	0.422066378358512	1	1.78571428571429	2.57142857142857	19.4133270045799	10.0940445287677	2.42856158063823	-2.09119552709868	2.53692668066369	-2.18661343183061	5.92345970087968	-0.153004014223198	1.36471347287229	1153.75786028574	19.3027541405049	14.5960626149504	14.5960626149504	13.4941144999568	8.88049825296198	8.88049825296198	6.94700574419477	6.94700574419477	5.01162705609136	5.01162705609136	3.56316211479328	3.56316211479328	-3.16	4805855.17655905	16.9735850769755	6.18539220031815	3.04241320884212	157.313204188897	4.73686295380005	5.74951183328391	18.0784636832806	0	0	6.17629851744348	0	0	22.7853248449411	10.1973636166021	36.3982024107697	30.0349132977076	16.690354475091	6.19684357161308	17.9081080968245	16.4196256496973	0	19.8114433185187	0	24.4329322326923	6.60688196451292	66.1156361090029	0	5.74951183328391	4.73686295380005	13.1712451430245	5.74951183328391	0	32.5946238004751	0	0	29.6444897049457	54.727780119306	0	16.4196256496973	0	52.31	12.7831804819564	13.1712451430245	0	17.5853239256067	0	34.2283032623203	0	22.8449756021519	36.3982024107697	15.2960454249031	4.73686295380005	43.2859277769169	0	0	15.1743649690252	1.77458004927459	1.44947428667009	14.655591858911	-1.63533590861669	-1.28793636551445	0	0.25	28	0	5	1	0	1	2	2	4	5	0	8	4	1	0	1	5	4.4897	96.379	4.42021640338319
CHEMBL1088841	FC(F)(F)Oc1ccc(C2CC2c2nnc3c4ccccc4cnn23)cc1	12.2729791316601	-4.68203416237001	12.2729791316601	0.141709931657848	0.534770426028425	370.334	357.23	370.104145696	136	0	0.572596300590097	-0.405799691820644	0.572596300590097	0.405799691820644	0.962962962962963	1.74074074074074	2.51851851851852	19.422445162737	10.094287285792	2.42985100669009	-2.08720332446953	2.5373706695668	-2.16501783469413	5.92345265570012	-0.274192787476774	1.42006149793306	1137.32540663473	18.5956473593183	13.8889558337638	13.8889558337638	12.9941144999568	8.44239387300583	8.44239387300583	6.59095584429042	6.59095584429042	4.84270683076832	4.84270683076832	3.5034440304567	3.5034440304567	-3.16	2844910.87408102	16.0457487779099	5.6683972241462	2.8651423279252	150.9482620745	4.73686295380005	5.74951183328391	11.4715817187677	0	0	6.36235885903038	0	0	9.61407970191666	23.3686087596265	36.3982024107697	30.0349132977076	16.690354475091	6.19684357161308	17.9081080968245	16.4196256496973	0	19.8114433185187	0	24.6189925742792	0	66.1156361090029	0	5.74951183328391	4.73686295380005	13.1712451430245	5.74951183328391	0	26.1738021775491	0	0	29.6444897049457	54.727780119306	0	16.4196256496973	0	52.31	6.36235885903038	13.1712451430245	0	17.5853239256067	5.64717722076773	28.5811260415525	12.1327341369232	22.8449756021519	24.2654682738464	20.0329083787032	0	42.4949963896164	0	0	15.0622524954598	1.66179517856015	0.883832345154686	13.8523471088069	-2.03855685093123	0	0	0.210526315789474	27	0	5	1	0	1	2	2	4	5	0	8	3	1	0	1	5	4.4472	91.512	4.30980391997149
CHEMBL4555866	FC(F)(F)c1ccc(CSc2nc(N3CCCCC3)c3ccccc3n2)cc1	12.7100808268213	-4.3090539020752	12.7100808268213	0.523727560468632	0.398726785923623	403.473	383.313	403.1330033	146	0	0.415909844904249	-0.355970688121327	0.415909844904249	0.355970688121327	0.892857142857143	1.60714285714286	2.32142857142857	32.1665550916905	10.1107963655947	2.29459926922257	-2.28412575153909	2.31721780322094	-2.30102855185762	7.97925794121683	-0.137136084180443	1.56579642445418	951.2621900034	19.5622671644987	15.2452253366277	16.0617219175554	13.5041512010889	9.31250637495297	10.2981049346065	6.87800279951161	7.82050144037134	4.8673884696861	5.78583244589905	3.38823375713748	4.19036595291457	-2.28	2849497.22468294	19.0545644431685	7.99078114701581	4.24286614524223	165.537771370784	4.89990973085048	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	36.0273532232376	49.0913846343215	24.2285906330367	11.0801522093133	13.1712451430245	28.4826726593072	0	9.96795704189442	0	36.348053474789	17.9894225426756	59.6578395310869	0	0	4.89990973085048	18.9891079208595	0	11.7618849493911	23.0574698537196	11.9291521241903	0	30.389367852172	53.6873730295136	0	10.9029249320811	0	29.02	11.7397500091405	13.1712451430245	0	0	10.9092900885675	60.3481293962135	30.3154407092403	0	24.2654682738464	9.88388825179769	4.98397852094721	38.130242480464	1.44973615835223	11.7571815135222	1.69671435687963	1.08135538849263	1.48226399157	13.251439148185	-0.745795575580911	1.98019587144858	0	0.333333333333333	28	0	3	0	1	1	2	1	3	4	0	7	4	0	1	1	4	5.93120000000001	106.607	4.59311932995088
CHEMBL4528029	FC(F)(F)c1ccc(CSc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccccc3n2)cc1	12.8133119867284	-4.42831828688764	12.8133119867284	0.343449414392326	0.180816284181187	479.449	464.329	479.0890878	170	0	0.415912064511154	-0.33958046551199	0.415912064511154	0.33958046551199	0.696969696969697	1.27272727272727	1.87878787878788	32.1665555291681	10.1422039959148	2.30296391302038	-2.1208819591367	2.32748710955597	-2.04641783745006	7.97926186299566	-0.137960969664937	1.56329229250514	1252.66673035814	23.6396174336883	16.7057723309812	17.5222689119089	15.5924861642058	9.59475795972908	10.5803565193826	7.05540380669727	7.99790244755701	4.70687624341727	5.62532021963022	3.03222318431385	3.83917409750331	-3.27	20095214.4455646	22.9073130322448	8.93302288703256	5.56579211584268	188.427562994974	5.31678860400633	5.81786277783503	5.15643648182071	0	0	12.352597034887	0	9.96795704189442	26.3424902860489	0	36.0273532232376	54.0943880393899	16.8264640958951	16.6436037010103	26.3424902860489	34.1700589339908	0	9.96795704189442	0	23.2618871234544	5.31678860400633	89.4867592966303	0	0	5.31678860400633	37.8477393385675	0	11.7618849493911	9.96795704189442	18.1054506416337	0	16.690354475091	77.9528413033601	0	10.9029249320811	0	37.81	23.4795000182809	26.3424902860489	0	0	38.8809155648641	24.2654682738464	36.0273532232376	24.2654682738464	0	15.2847456459007	0	76.6437337437528	1.24002082404995	8.95664263887501	4.08633969110295	0.235181057694551	0.755743876483866	16.5741463181595	-8.82514148345193	0	0	0.130434782608696	33	1	3	0	0	0	3	1	4	4	1	10	5	0	0	0	4	7.7033	115.2697	5.10347378251045
CHEMBL4529145	FC(F)(F)c1ccc(CSc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)cc1	12.7246992227425	-4.33793020768981	12.7246992227425	0.455220534686173	0.257426403499401	445.897	430.777	445.06273082	152	0	0.415909844904249	-0.339579234173055	0.415909844904249	0.339579234173055	0.866666666666667	1.56666666666667	2.26666666666667	35.495692241835	10.1422091122396	2.29407406994865	-2.1106122665434	2.31161752566457	-2.03892864516505	7.9792615740927	-0.137136277286314	1.57268735951766	1163.0766978755	21.1396174336883	15.4498433849628	17.0222689119089	14.3811612988006	8.96679348671985	10.3303565193826	6.48718749329582	7.86612191462754	4.33887089906636	5.5092911906188	2.82290169331078	3.75584076416998	-2.77	6377187.525992	20.5006640204348	8.53490935176425	4.85594760757026	179.86928089868	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	47.6282931134701	54.0943880393899	21.8490974096365	11.0801522093133	13.1712451430245	45.7709988242233	0	9.96795704189442	0	17.085588606011	5.31678860400633	88.9459411186747	0	0	5.31678860400633	24.676494195543	0	23.3628248396236	9.96795704189442	11.9291521241903	0	11.126902983394	77.9528413033601	5.02263331374133	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	21.7497861801439	34.2864968353848	23.8946190863143	12.1327341369232	36.3982024107697	15.2847456459007	11.6009398902325	38.1740976682274	7.31425186990119	9.19247879398673	5.32784508204655	1.71337994894353	1.10599997410198	20.0376546482602	-4.33793020768981	0	0	0.090909090909091	30	1	3	0	0	0	3	1	4	4	1	8	5	0	0	0	4	7.3379	115.2777	5.14813039927023
CHEMBL4445625	FC(F)(F)c1ccc(CSc2nc(Nc3cccc(Br)c3)c3ccccc3n2)cc1	12.7319300704533	-4.33320146028807	12.7319300704533	0.465081858360628	0.233054672849446	490.348	475.228	489.01221524	152	0	0.415909844904249	-0.339546564058622	0.415909844904249	0.339546564058622	0.9	1.66666666666667	2.4	79.9187312905931	10.1422091307269	2.29408197505342	-2.11203091764014	2.31286552946043	-2.0389477569427	9.10301821354313	-0.13713625343018	1.58235364359009	1180.3266978755	21.1396174336883	15.4498433849628	17.8523365050052	14.3811612988006	8.96679348671985	10.7453903159307	6.49064181698977	8.34881598664119	4.31926674310586	5.73096235803585	2.85591511946899	4.06210444014893	-2.58	6219900.76174546	20.6830536071592	8.65220493018121	4.93553030100772	183.43356227744	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	58.0236641896485	48.0280209709283	21.2991836117276	11.0801522093133	13.1712451430245	50.1000028319401	0	9.96795704189442	0	17.085588606011	5.31678860400633	88.3960273207657	0	0	5.31678860400633	24.676494195543	0	27.6918288473405	9.96795704189442	11.9291521241903	0	11.126902983394	82.4255608191925	0	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	16.7271528664025	38.7592163512172	23.8946190863143	0	48.5309365476929	31.2146895438501	0	39.1427937707548	4.83727691818183	9.23268912194508	4.76378061345955	1.78870807394483	1.13972940057311	20.5948902280956	-4.33320146028807	0	0	0.090909090909091	30	1	3	0	0	0	3	1	4	4	1	8	5	0	0	0	4	7.447	117.9677	5.06148027482351
CHEMBL4524673	FC(F)(F)c1ccc(CSc2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1	13.0564688662682	-4.47806979268547	13.0564688662682	0.215155114240889	0.180816284181187	479.449	464.329	479.0890878	170	0	0.415985511566495	-0.339567046078651	0.415985511566495	0.339567046078651	0.727272727272727	1.42424242424242	2.12121212121212	32.1665555291688	10.1421993273616	2.30626832381648	-2.12706237961362	2.33445182754342	-2.05501513413462	7.97926188298322	-0.137943866038205	1.59418289700909	1269.91673035814	23.6396174336883	16.7057723309812	17.5222689119089	15.5924861642058	9.59475795972908	10.5803565193826	7.05885813039122	8.00135677125096	4.68454714404801	5.60299112026096	3.06295760341368	3.86990851660315	-3.27	19963048.8220681	22.9073130322448	8.93302288703256	5.56579211584268	188.427562994974	5.31678860400633	5.81786277783503	5.15643648182071	0	0	12.352597034887	0	9.96795704189442	26.3424902860489	0	42.0937202916992	48.0280209709283	16.8264640958951	16.6436037010103	26.3424902860489	34.1700589339908	0	9.96795704189442	0	23.2618871234544	5.31678860400633	89.4867592966303	0	0	5.31678860400633	37.8477393385675	0	11.7618849493911	9.96795704189442	18.1054506416337	0	16.690354475091	77.9528413033601	0	10.9029249320811	0	37.81	23.4795000182809	26.3424902860489	0	5.68738627468356	33.1935292901806	24.2654682738464	36.0273532232376	24.2654682738464	0	15.2847456459007	0	77.3827749351643	1.21037480578651	8.89744488536155	3.8880541237896	-0.074119012455486	0.647483940405568	16.5983591374214	-8.88370614880687	0	0	0.130434782608696	33	1	3	0	0	0	3	1	4	4	1	10	5	0	0	0	4	7.7033	115.2697	4.88806572366732
CHEMBL4468330	FC(F)(F)c1ccc(CSc2nc(Nc3cccc(Cl)c3)c3ccccc3n2)cc1	12.7266132301755	-4.33925084300412	12.7266132301755	0.451470747249517	0.257426403499401	445.897	430.777	445.06273082	152	0	0.415909844904249	-0.339535695228059	0.415909844904249	0.339535695228059	0.9	1.66666666666667	2.4	35.495692247074	10.1422090945012	2.29408436817676	-2.11164821770646	2.31263398330289	-2.03894436508602	7.97926161129512	-0.137136280276146	1.58235364359009	1180.3266978755	21.1396174336883	15.4498433849628	17.0222689119089	14.3811612988006	8.96679348671985	10.3303565193826	6.49064181698977	7.86957623832149	4.31926674310586	5.47280782210655	2.85591511946899	3.85315388079766	-2.77	6219900.76174546	20.5006640204348	8.53490935176425	4.85594760757026	179.86928089868	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	53.6946601819317	48.0280209709283	21.8490974096365	11.0801522093133	13.1712451430245	45.7709988242233	0	9.96795704189442	0	17.085588606011	5.31678860400633	88.9459411186747	0	0	5.31678860400633	24.676494195543	0	23.3628248396236	9.96795704189442	11.9291521241903	0	11.126902983394	77.9528413033601	5.02263331374133	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	21.7497861801439	34.2864968353848	23.8946190863143	12.1327341369232	36.3982024107697	15.2847456459007	11.6009398902325	38.1798396905266	7.43016809131068	9.18810750328938	5.26701681174332	1.66417797178689	1.08830964748669	20.0494089046384	-4.33925084300412	0	0	0.090909090909091	30	1	3	0	0	0	3	1	4	4	1	8	5	0	0	0	4	7.3379	115.2777	4.87224748416703
CHEMBL4461069	FC(F)(F)c1ccc(CSc2nc(Nc3ccccc3)c3ccccc3n2)cc1	12.7099407764718	-4.32823547389351	12.7099407764718	0.47346663202318	0.293442108672548	411.452	395.324	411.101703172	146	0	0.415909844904249	-0.339580868784533	0.415909844904249	0.339580868784533	0.793103448275862	1.48275862068966	2.20689655172414	32.1665551494497	10.1422091502148	2.2940201873699	-2.10863841263043	2.30963992177059	-2.03891487743213	7.97925934480101	-0.13713618719015	1.57294661669082	1113.6505461147	20.2693739456852	15.1492291811432	15.9657257620709	13.9873144486833	8.86712764769228	9.85272620734577	6.34631987224945	7.28881851310918	4.26843829695217	5.18688227316513	2.81116593285426	3.61811684604372	-3.06	4471775.61017602	19.2648581890707	8.12620715061983	4.68290559099273	169.566014671798	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	54.2264544286224	41.9616539024667	16.8264640958951	11.0801522093133	13.1712451430245	34.1700589339908	0	9.96795704189442	0	17.085588606011	5.31678860400633	89.989674873395	0	0	5.31678860400633	24.676494195543	0	11.7618849493911	9.96795704189442	11.9291521241903	0	11.126902983394	84.0192083718217	0	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	16.7271528664025	34.2864968353848	23.8946190863143	0	54.5973036161545	15.2847456459007	0	38.1298223294155	1.38296482636264	9.21003306878307	4.77592122664927	1.83867839149335	1.16487343349492	22.5759421976948	-4.32823547389351	0	0	0.090909090909091	29	1	3	0	0	0	3	1	4	4	1	7	5	0	0	0	4	6.6845	110.2677	4.69875291136379
CHEMBL4556740	FC(F)(F)c1ccc(CSc2nc(Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1	13.4075908172151	-4.54902309644682	13.4075908172151	0.145793959833185	0.180816284181187	479.449	464.329	479.0890878	170	0	0.417902648266938	-0.33908254019678	0.417902648266938	0.33908254019678	0.727272727272727	1.39393939393939	2.09090909090909	32.1665555291889	10.1349803597083	2.33189036974205	-2.15335914235281	2.36928740811654	-2.09149754550755	7.97926202173939	-0.13771002940548	1.62770560090803	1269.91673035814	23.6396174336883	16.7057723309812	17.5222689119089	15.6093229166114	9.60074102387278	10.5863395835263	7.02363731949036	7.96613596035009	4.71744597481534	5.6358899510283	3.11983314695456	3.92678406014403	-3.27	20209972.0112679	22.9073130322448	8.93302288703256	5.3869257503209	188.427562994974	5.31678860400633	5.81786277783503	5.15643648182071	0	0	12.352597034887	0	9.96795704189442	26.3424902860489	0	48.1600873601608	41.9616539024667	11.1390778212116	22.3309899756938	26.3424902860489	34.1700589339908	0	9.96795704189442	0	23.2618871234544	5.31678860400633	89.4867592966303	0	0	5.31678860400633	37.8477393385675	0	11.7618849493911	9.96795704189442	18.1054506416337	0	16.690354475091	77.9528413033601	0	10.9029249320811	0	37.81	23.4795000182809	26.3424902860489	0	22.4145391410861	16.4663764237781	18.1991012053848	42.0937202916992	24.2654682738464	0	15.2847456459007	0	78.447696821877	1.17048706905602	8.81481635015117	3.5891232296727	-0.566380854362838	0.487890408803559	16.6883198252216	-8.96528618375256	0	0	0.130434782608696	33	1	3	0	0	0	3	1	4	4	1	10	5	0	0	0	4	7.7033	115.2697	4.45829597671571
CHEMBL4453702	FC(F)(F)c1ccc(CSc2nc(Nc3ccccc3Cl)c3ccccc3n2)cc1	12.7289254073612	-4.34086059297468	12.7289254073612	0.446439025713166	0.257426403499401	445.897	430.777	445.06273082	152	0	0.415909844904249	-0.338361986210397	0.415909844904249	0.338361986210397	0.866666666666667	1.56666666666667	2.3	35.4956925016692	10.1422090467468	2.29413591335935	-2.11763083542423	2.32002132906448	-2.03902425726315	7.97926187185892	-0.137136270393225	1.5926984942277	1180.3266978755	21.1396174336883	15.4498433849628	17.0222689119089	14.3979980512063	8.97277655086356	10.3363395835263	6.46014074652062	7.80983951412096	4.35883787329788	5.60687007055087	2.84310225942857	3.83303210732439	-2.77	6498599.53353926	20.5006640204348	8.53490935176425	4.6847660932119	179.86928089868	5.31678860400633	5.81786277783503	5.15643648182071	0	0	6.17629851744348	0	9.96795704189442	13.1712451430245	0	59.7610272503933	41.9616539024667	11.1390778212116	21.7901717977381	13.1712451430245	45.7709988242233	0	9.96795704189442	0	17.085588606011	5.31678860400633	88.9459411186747	0	0	5.31678860400633	24.676494195543	0	23.3628248396236	9.96795704189442	11.9291521241903	0	11.126902983394	77.9528413033601	5.02263331374133	10.9029249320811	0	37.81	11.7397500091405	13.1712451430245	0	0	21.7497861801439	34.2864968353848	23.8946190863143	6.06636706846161	42.4645694792313	15.2847456459007	11.6009398902325	38.1867762220836	7.61409276556172	9.18194381456286	5.18572673102406	1.57730085289665	1.06090138274046	20.0618966018831	-4.34086059297468	0	0	0.090909090909091	30	1	3	0	0	0	3	1	4	4	1	8	5	0	0	0	4	7.3379	115.2777	4.68973163336755
CHEMBL1088168	Fc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	12.9502536560479	-0.275779441151013	12.9502536560479	0.275779441151013	0.580560355450913	278.286	267.198	278.085541192	102	0	0.226003273059518	-0.443838117311551	0.443838117311551	0.226003273059518	1	1.80952380952381	2.66666666666667	19.1421422676784	10.1263675588158	2.11608043280968	-1.94281236114521	2.29668112701635	-1.79734352880129	5.94038009637295	0.574101362811864	1.788437311199	905.852880080057	14.2338400397525	11.0069290508693	11.0069290508693	10.3096630880893	6.590765115652	6.590765115652	4.79272571072811	4.79272571072811	3.46055320616056	3.46055320616056	2.4059374983028	2.4059374983028	-2.88	165642.74680655	11.9063292011019	4.59361569114664	2.01064933762614	119.615929132324	9.40112945800056	17.7743118315334	0	5.89072392202591	0	0	0	9.37439356862203	0	0	18.1991012053848	30.331835342308	28.2266714870881	0	8.80756598472817	10.9029249320811	0	9.96795704189442	0	0	0	66.8081639559909	0	22.7115549002684	0	4.39041504767482	0	0	9.96795704189442	0	5.8172208410459	0	65.4080940519984	0	33.6144798323494	0	41.82	0	4.39041504767482	0	5.8172208410459	5.89072392202591	27.7237559103235	12.1327341369232	18.3958971325623	30.4623118454595	9.96795704189442	4.41715093705335	18.4660881704092	0	7.70552917210655	1.09394085411943	3.55167604938619	0.205962338894338	14.1104688009917	3.53300128075922	0	0	0	21	1	3	0	0	0	2	2	4	2	1	4	2	0	0	0	4	4.629	79.1897	4.36855623098683
CHEMBL2430211	Fc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1	13.6220515512092	-0.230701635592508	13.6220515512092	0.035462962962964	0.258470024790462	498.193	483.073	495.9586009	138	0	0.122728343525799	-0.360853508753677	0.360853508753677	0.122728343525799	0.678571428571429	1.17857142857143	1.67857142857143	79.9197617909782	9.84588548406351	2.23171092723679	-2.17417718119981	2.40039395854171	-2.02269820469804	9.10451987405188	0.626577762651656	1.80545941332728	1221.70209027603	19.2503478976976	14.6394469184928	17.8114399967222	13.597356788324	8.88510760014862	10.4711041392633	6.85240925062018	8.68376030820356	5.17693219298178	6.16343547041586	3.88839967450831	4.61057019542327	-2.37	4916232.04814183	17.7098191760706	6.90459296491595	2.98888346922746	177.59281416573	9.96795704189442	5.8172208410459	0	0	0	0	0	4.39041504767482	0	0	43.9926219328219	65.2212910227839	49.0628820852145	0	4.39041504767482	53.6657376600608	0	9.96795704189442	0	5.91790604616139	0	104.510372175644	0	0	0	4.39041504767482	0	31.8598877958987	9.96795704189442	0	5.8172208410459	22.6082605212524	82.0027968595071	0	21.8058498641621	0	31.58	0	4.39041504767482	0	11.7351268872073	0	47.4416433709179	12.1327341369232	0	24.2654682738464	78.4870002548657	0	15.6783056979296	7.17679183437481	6.76803902116402	2.29267928004535	5.50776423532376	-0.266164598555471	19.2276074416605	4.11497708805744	0	0	0.043478260869565	28	2	2	0	0	0	3	2	5	0	2	5	3	0	0	0	5	7.4935	119.3424	5.4089353929735
CHEMBL4167933	Fc1ccc(Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1	13.0948695428139	-0.25352436763617	13.0948695428139	0.25352436763617	0.311886636135846	454.534	435.382	454.137593828	162	0	0.209563452414829	-0.247826904006106	0.247826904006106	0.209563452414829	0.727272727272727	1.39393939393939	2.09090909090909	32.1665554529584	10.04894907147	2.140076653861	-2.08705600811064	2.29760349703213	-1.99904339318005	7.97909682601148	0.621213277780627	1.3401054021793	1340.72776795034	22.4596083899972	17.5439619366903	18.3604585176181	16.2423160784669	10.3627584867184	11.3483570463719	7.34624241907976	8.2887410599395	4.95482583461309	5.82606515420821	3.35730840021989	4.02095819835221	-3.91	70498400.773042	20.9630111500262	9.70412390343852	5.12341631769941	194.101042118394	0	17.2050768307428	0	5.15643648182071	0	0	0	14.0561965037672	0	15.2960454249031	89.7716748665853	17.6961856286202	23.0766001617539	12.238684400761	4.39041504767482	11.7618849493911	0	30.1752119766504	0	17.4540464944801	0	108.200582857667	0	22.5147589730909	0	4.39041504767482	0	11.7618849493911	30.1752119766504	12.2976100126594	5.8172208410459	11.2573794865455	96.2824190118964	0	22.5147589730909	0	69.38	0	4.39041504767482	0	5.8172208410459	17.4540464944801	33.7721384596364	23.8946190863143	16.8145370720684	66.8605142562292	20.509430520558	4.98397852094721	14.8271495041812	1.45769361375557	4.8160374883133	17.8229248090325	5.25165755043359	0.30601051730546	26.2822555076626	1.87522917191568	0.527708504066799	0	0.08	33	0	6	0	0	0	3	2	5	7	0	8	7	0	0	0	5	5.2768	125.784	4.9734667354767
CHEMBL4439885	Fc1ccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)cc1	12.8821922688582	-0.308659312235249	12.8821922688582	0.308659312235249	0.68753072768502	304.716	294.636	304.06395022	106	0	0.228822019539	-0.338819667777559	0.338819667777559	0.228822019539	1.04761904761905	1.85714285714286	2.57142857142857	35.4956917143985	10.2855237824757	2.06611062946976	-2.08834901814964	2.2419918253714	-2.00626728578447	6.32467429376512	0.627826562352473	1.81993874558138	728.927228066151	14.6564897705629	10.6390216168457	11.3949505628642	10.2035099382067	6.01485718692864	6.39282165993786	4.13402424280025	4.54122436954086	2.60543046029984	2.88202701131985	1.63330164583088	1.77159992134089	-2.67	103554.863357362	13.319405260811	5.75808117580495	3.26283864583885	123.950675460908	10.6335772080127	10.8398541547872	5.81786277783503	5.94833928098649	0	0	5.09868180830104	9.37439356862203	10.0826603292482	0	11.6009398902325	24.2654682738464	11.8842298462966	18.0810734179097	4.39041504767482	34.7419144984212	0	20.1653206584965	0	0	10.6335772080127	53.6958531434729	0	0	10.6335772080127	27.5313896558635	0	11.6009398902325	20.1653206584965	0	5.8172208410459	0	42.8559989886857	5.02263331374133	0	0	78.52	0	4.39041504767482	0	5.8172208410459	22.4762216472464	5.68738627468356	18.3295777085363	24.5264212801494	0	30.7988978665092	11.6009398902325	12.8821922688582	6.05138878390862	8.33789089401193	12.8263432590659	1.39936643109443	0.478082730260761	5.88692645074048	4.74892029317084	0	0	0	21	3	6	0	0	0	1	2	3	5	3	8	4	0	0	0	3	3.4794	78.5951	5.98716277529483
CHEMBL4435464	Fc1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1	13.1752651625644	-4.35312117991203	13.1752651625644	0.332516897241218	0.21451496359636	429.442	414.322	429.09228136	152	0	0.415909844904249	-0.339577616368337	0.415909844904249	0.339577616368337	0.833333333333333	1.53333333333333	2.23333333333333	32.1665552529929	10.1422090290011	2.2940813057268	-2.10985725184702	2.31040289630632	-2.03895459463961	7.97925991476766	-0.137136765904169	1.57268735951766	1159.83158537766	21.1396174336883	15.4498433849627	16.2663399658905	14.3811612988006	8.96679348671985	9.95239204637334	6.48718749329582	7.42968613415555	4.33887089906636	5.25731487527931	2.82290169331078	3.62985260650024	-3.13	6377187.525992	20.1553376796606	8.31405188485843	4.70663698171024	173.731550074725	5.31678860400633	11.6350836188809	5.15643648182071	0	0	6.17629851744348	0	14.3583720895692	13.1712451430245	0	36.0273532232376	54.0943880393899	16.8264640958951	11.0801522093133	17.5616601906993	34.1700589339908	0	9.96795704189442	0	17.085588606011	5.31678860400633	89.7405286459792	0	0	5.31678860400633	29.0669092432179	0	11.7618849493911	9.96795704189442	11.9291521241903	5.8172208410459	11.126902983394	77.9528413033601	0	10.9029249320811	0	37.81	11.7397500091405	17.5616601906993	0	5.8172208410459	22.4145391410861	28.5991105607013	36.0273532232376	12.1327341369232	24.2654682738464	15.2847456459007	0	51.3089937419799	1.32541338603343	9.09282601620895	4.47134020288173	1.46552329599428	0.661978419901557	18.4437127835789	-4.35312117991203	0	0	0.090909090909091	30	1	3	0	0	0	3	1	4	4	1	8	5	0	0	0	4	6.8236	110.2257	5.1505805862031
CHEMBL4453493	Fc1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1Cl	13.455357755157	-4.36413654902264	13.455357755157	0.013644588753265	0.189029325625931	463.887	449.775	463.053309008	158	0	0.415909844904249	-0.339532729309721	0.415909844904249	0.339532729309721	0.935483870967742	1.67741935483871	2.38709677419355	35.4956926496966	10.1422089609312	2.29418732795371	-2.11367370035604	2.31519344785529	-2.03900288596651	7.97926220867613	-0.137136838471	1.58732407551851	1229.83177648544	22.0098609216914	15.7504575887823	17.3228831157285	14.7918449013236	9.07244238989113	10.4360054225538	6.60918243169265	7.95888119929299	4.4142502896587	5.62234072753621	2.863565022059	3.85105856547721	-2.84	9301921.13439918	21.3942607042042	8.72315610835944	5.08279089699903	184.034816301606	5.31678860400633	11.6350836188809	5.15643648182071	0	0	6.17629851744348	0	14.3583720895692	13.1712451430245	0	47.6282931134701	48.0280209709283	16.8264640958951	16.1027855230546	17.5616601906993	45.7709988242233	0	9.96795704189442	0	17.085588606011	5.31678860400633	88.696794891259	0	0	5.31678860400633	29.0669092432179	0	23.3628248396236	9.96795704189442	11.9291521241903	5.8172208410459	11.126902983394	71.8864742348984	5.02263331374133	10.9029249320811	0	37.81	17.5569708501864	17.5616601906993	0	5.02263331374133	27.9312398587023	23.082409843085	36.0273532232376	6.06636706846161	24.2654682738464	15.2847456459007	11.6009398902325	51.6391036956836	7.16659813246294	9.07090045071526	4.34206541760542	1.29102287628782	0.397143028955055	16.651747391757	-4.36413654902264	0	0	0.090909090909091	31	1	3	0	0	0	3	1	4	4	1	9	5	0	0	0	4	7.477	115.2357	4.73048705578208
CHEMBL4241887	Fc1ccc2c(C3CC(c4ccncc4)=NO3)c[nH]c2c1	13.2266990623701	-0.252810284352492	13.2266990623701	0.145947656840514	0.780346099779601	281.29	269.194	281.096440224	104	0	0.159835218977646	-0.386865857694174	0.386865857694174	0.159835218977646	1.19047619047619	2.04761904761905	2.9047619047619	19.1421439927702	10.0040565496269	2.2567630470957	-2.06175855833393	2.33576364881477	-2.0071095203262	6.01142559181699	0.08677729200481	1.63958848562883	825.914188414426	14.2338400397525	11.0838991583662	11.0838991583662	10.3096630880893	6.70714115238994	6.70714115238994	5.0059678054389	5.0059678054389	3.70509963188782	3.70509963188782	2.64623732060234	2.64623732060234	-2.69	164246.401256172	12.0813531847913	4.69719786403589	2.06654063426768	119.816407066689	9.82156710468384	5.8172208410459	6.1039663877483	0	0	0	4.98397852094721	4.39041504767482	0	0	5.15571272675054	30.331835342308	47.0411802532403	5.7116850027707	9.22800363141145	16.6146099348518	0	9.96795704189442	5.15571272675054	12.5247880106743	0	65.8664898815872	0	0	0	4.39041504767482	0	0	15.6796420446651	4.83758858373663	5.8172208410459	23.6516909940683	54.0780787838978	0	10.9029249320811	0	50.27	0	4.39041504767482	0	11.9211872287942	6.42082162292601	27.7415129182457	12.1327341369232	18.4600542116878	18.3295777085363	15.123669768645	4.83758858373663	13.2266990623701	0	12.6346210421052	5.13397528764592	3.6814950239355	-0.252810284352492	8.53404572549865	5.87530747613044	0	0	0.125	21	1	4	0	1	1	1	2	3	3	1	5	2	0	0	0	4	3.5677	77.4737	4.88941028970075
CHEMBL4244754	Fc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2	13.6151348055037	-0.292839435029189	13.6151348055037	0.292839435029189	0.449139073961968	302.308	291.22	302.085541192	110	0	0.128929198020695	-0.488114866669893	0.488114866669893	0.128929198020695	0.956521739130435	1.8695652173913	2.82608695652174	19.1421448162757	9.99399664756889	2.20317452063266	-2.20331047853407	2.38197233654396	-2.07411046932474	6.04565853337521	0.301004829558623	1.86201513729762	1091.33770088361	15.3885405781318	12.0838991583662	12.0838991583662	11.2928263356837	7.39576373460838	7.39576373460838	5.63340616240433	5.63340616240433	4.23098609828792	4.23098609828792	3.13966352590863	3.13966352590863	-3.01	405954.977699976	12.5257063984386	4.49178156916218	1.81277658577411	130.929313944225	4.73686295380005	18.1736146388427	0	0	0	0	4.98397852094721	9.37439356862203	0	0	18.1991012053848	30.331835342308	21.8993514123236	22.9241730016941	9.12727800147487	21.8058498641621	0	9.96795704189442	0	6.60688196451292	0	66.1084524520489	0	17.0068913198294	4.73686295380005	4.39041504767482	5.74951183328391	0	9.96795704189442	6.60688196451292	5.8172208410459	5.563451491697	54.727780119306	0	33.0632293507076	0	35.01	0	4.39041504767482	0	5.8172208410459	17.9198452894938	33.0632293507076	12.1327341369232	12.2632106400747	24.2654682738464	11.0503455894088	9.72084147474726	19.3587395390638	0	9.20313405454774	2.10013169774083	4.17414483077182	0.373362746460691	14.5822178097976	1.77021825396825	0.438051067649282	0	0.052631578947369	23	0	3	0	1	1	2	2	4	3	0	4	0	0	0	0	5	4.4815	86.77	5.55377359822184
CHEMBL2297073	Fc1ccc2nc(NCCBr)sc2c1	12.8488691263542	-0.214637476904342	12.8488691263542	0.214637476904342	0.86970375258402	275.146	267.082	273.957559576	74	0	0.183320485141349	-0.360648665556662	0.360648665556662	0.183320485141349	1.5	2.35714285714286	3.14285714285714	79.9187296957112	10.3182600921993	2.02828670300637	-1.94604615628267	2.25607493841519	-2.00294574743948	9.0890452756267	0.629665146091066	2.31628659367125	443.304616735023	9.96625532625089	7.25765520192425	9.66014832196668	6.79202499788428	4.15329262668672	6.09125811536085	2.74682360639119	4.57047075787491	1.72120040693352	3.09357592358739	1.12824454458839	2.24278599128648	-0.68	2404.80319114399	9.85915296026966	4.22950280553305	2.03834963642659	93.2859083235591	5.31678860400633	5.8172208410459	5.13155847983933	0	0	0	0	9.37439356862203	0	0	27.2667297758841	18.1991012053848	11.874846052974	10.2166206340854	4.39041504767482	42.6149088898088	0	4.98397852094721	0	0	17.1916346569803	24.0163220464307	0	0	5.31678860400633	9.52197352751415	0	27.2667297758841	16.8588245739212	0	5.8172208410459	0	18.1991012053848	0	10.2166206340854	0	24.92	0	4.39041504767482	0	5.8172208410459	0	27.2230251668987	23.469520014858	6.06636706846161	0	26.2307110229029	0	13.7257880605946	4.78498800600487	4.31125	4.85161391408415	0.841178193499622	-0.214637476904342	4.62808909674981	0	0.821730205971277	0	0.222222222222222	14	1	2	0	0	0	1	1	2	3	1	5	3	0	0	0	2	3.2422	61.8617	5.00436480540245
CHEMBL2297079	Fc1ccc2nc(NCCCBr)sc2c1	12.9047575561063	-0.210038711472243	12.9047575561063	0.210038711472243	0.686434317777506	289.173	279.093	287.97320964	80	0	0.18329315272342	-0.361458408218927	0.361458408218927	0.18329315272342	1.46666666666667	2.33333333333333	3.13333333333333	79.918729711122	10.3180541594711	2.03056229133458	-1.97211276052924	2.25717962303469	-2.00180096066772	9.08887484958843	0.629664946845988	2.158606097398	457.619156215416	10.6733621074374	7.9647619831108	10.3672551031532	7.29202499788428	4.65329262668672	6.59125811536085	3.10037699698447	4.92402414846819	1.93711660493406	3.47372744068246	1.23620264358866	2.43286174983401	-0.68	3932.84139612513	10.8251503521055	4.89641515283031	2.66237775431819	99.6508504379557	5.31678860400633	5.8172208410459	5.13155847983933	0	0	0	0	9.37439356862203	0	0	27.2667297758841	24.6199228283108	11.874846052974	10.2166206340854	4.39041504767482	42.6149088898088	0	4.98397852094721	0	6.42082162292601	17.1916346569803	24.0163220464307	0	0	5.31678860400633	9.52197352751415	0	27.2667297758841	16.8588245739212	0	5.8172208410459	6.42082162292601	18.1991012053848	0	10.2166206340854	0	24.92	0	4.39041504767482	0	5.8172208410459	0	33.6438467898247	23.469520014858	6.06636706846161	0	26.2307110229029	0	13.790259611095	4.84487758498716	4.35107426303855	5.03908766901822	0.849761314247922	-0.210038711472243	4.65656517699672	1.04591899722852	0.882494094860166	0	0.3	15	1	2	0	0	0	1	1	2	3	1	5	4	0	0	0	2	3.6323	66.4787	5.60205999132796
CHEMBL2334505	Fc1ccccc1Cn1cc(CSC(=S)N2CCNCC2)nn1	13.6484908250687	-0.223323396099682	13.6484908250687	0.223323396099682	0.849090727359255	351.476	333.332	351.098765796	122	0	0.136341900208961	-0.354965057219059	0.354965057219059	0.136341900208961	1.30434782608696	2.08695652173913	2.8695652173913	32.1811261570659	10.1895882395283	2.13782280683672	-2.28484642935374	2.15819028343775	-2.44488702443878	8.21914675302094	0.367552628051654	1.52829792848109	669.391776833293	16.070703332936	12.6127074690042	14.2457006308597	11.2203466906123	7.47024041101846	8.86408726113581	5.29049948032296	6.89966478784936	3.59499747520973	5.15200289920631	2.35747309599322	3.48560131826977	-1.51	290331.461184968	16.3513757545805	7.84910819072748	4.49201826260255	143.789717508428	10.2166983348568	10.1377549266049	0	0	0	0	0	9.07221798282	0	5.09868180830104	47.3922446934775	6.06636706846161	43.6921742937072	12.238684400761	4.39041504767482	28.3002924779968	0	25.2105681739579	0	12.2976100126594	26.1790256236503	47.5369121730509	0	0	5.31678860400633	4.39041504767482	0	23.9797583924378	50.3933392791608	12.2976100126594	5.8172208410459	11.2573794865455	30.4623118454595	0	0	0	45.98	0	4.39041504767482	0	5.8172208410459	17.8610615043564	36.1934877040577	6.06636706846161	28.5764220214595	12.2632106400747	20.5287652388127	12.2178734430467	16.2017106933904	7.05702677868668	2.20859945287931	11.5086881015016	1.45533736166898	0.457265621914931	6.70556479998312	1.84703624968506	4.22543760695651	0	0.4	23	1	5	0	1	1	1	1	2	6	1	8	4	0	1	1	3	1.8888	93.8597	4.25057290087825
CHEMBL4555319	Fc1cnc(Nc2cn[nH]c2)nc1Nc1ccc(Cl)cc1	13.7534800782453	-0.553061460695388	13.7534800782453	0.067886432350718	0.68753072768502	304.716	294.636	304.06395022	106	0	0.228924070867075	-0.337617808895929	0.337617808895929	0.228924070867075	1.04761904761905	1.85714285714286	2.57142857142857	35.4956914211162	10.293244857478	2.07743679956712	-2.08232010184111	2.20854982164568	-2.02437628295084	6.30163824952686	0.619422170914767	1.81993874558138	728.927228066151	14.6564897705629	10.6390216168457	11.3949505628642	10.2035099382067	6.01485718692864	6.39282165993786	4.13402424280025	4.57046002327224	2.60543046029983	2.85740677563932	1.63330164583088	1.75928980350062	-2.67	103554.863357362	13.319405260811	5.75808117580495	3.26283864583885	123.950675460908	10.6335772080127	0	11.6350836188809	5.94833928098649	0	0	5.09868180830104	9.37439356862203	10.0826603292482	0	11.6009398902325	24.2654682738464	16.906863160038	18.0810734179097	4.39041504767482	34.7419144984212	0	20.1653206584965	0	0	10.6335772080127	53.6958531434729	0	0	10.6335772080127	27.5313896558635	0	11.6009398902325	20.1653206584965	0	5.8172208410459	0	42.8559989886857	5.02263331374133	0	0	78.52	5.8172208410459	4.39041504767482	0	11.7662020588215	16.3974058631085	6.19684357161308	0	36.6591554170726	0	30.7988978665091	11.6009398902325	13.7534800782453	5.80430346120212	7.95143256067859	12.8165791467002	1.35214092932347	-0.226597685885052	6.86245555126959	4.29731706957687	0	0	0	21	3	6	0	0	0	1	2	3	5	3	8	4	0	0	0	3	3.4794	78.5951	4.98380264648756
CHEMBL2058458	N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C1c1c(Cl)cccc1Cl	13.221938303099	-0.995596182917612	13.221938303099	0.013379629629629	0.781053231922238	397.217	387.137	396.00684754	132	0	0.22899268792105	-0.435903265286477	0.435903265286477	0.22899268792105	0.962962962962963	1.55555555555556	2.14814814814815	35.4968364216924	9.75111644440628	2.44308720979815	-2.31166893400907	2.47159091857772	-2.32170585793361	6.36420496771238	0.089677757728926	2.04130862349711	1121.90609991323	19.2921642609544	13.6240398356166	15.1358977276535	12.9515961603817	7.8941355951121	8.65006454113056	6.00676924935588	6.82116950283709	4.57545914378106	5.23463558586115	3.38180272929808	3.99746530099987	-3.07	1473379.31582587	17.349145978027	6.27236890678245	2.45772395527145	163.792758131146	10.4705304309622	11.6423258428615	11.5424098180211	11.6663446010077	0	0	9.58907436814364	0	5.26189155473849	0	53.5337151227731	12.1327341369232	26.7356211025736	11.4910105762307	14.3259373219437	34.7683696731949	5.26189155473849	0	5.73366747716219	5.91790604616139	0	91.9886641682424	0	6.06922131279227	5.73366747716219	0	0	23.201879780465	11.5664898927299	4.73686295380005	11.3311128675308	32.197334889396	65.2530430656687	10.0452666274827	0	0	93.18	17.4843959388913	14.8509659228821	0	43.9606431973141	5.563451491697	0	0	42.4645694792313	6.06922131279227	0	33.6724102114273	5.42273833144369	12.6629419319168	26.1436303224994	10.1414845259091	6.67589422188629	-2.35327569916856	13.1954752544022	0	0	0	0.05	27	2	5	1	1	2	2	0	2	5	1	7	1	0	0	0	4	4.13438	99.2434	5.20760831050175
CHEMBL2058453	N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C1c1cccc(Oc2ccccc2)c1	13.43020664519	-0.853815297724028	13.43020664519	0.070502068111195	0.663278695780817	420.424	404.296	420.111006992	154	0	0.228992672049503	-0.457373357631248	0.457373357631248	0.228992672049503	0.84375	1.5	2.21875	16.5011184721617	9.75162457543786	2.43241254074466	-2.30574156523906	2.44269216954454	-2.31940046656395	6.26737662943561	0.08967608786743	1.64225778774331	1380.19075351856	22.2419117292603	16.7404607951998	16.7404607951998	15.579718698119	9.91245328427932	9.91245328427932	7.35903994998635	7.35903994998635	5.45740772785192	5.45740772785192	4.02218738723823	4.02218738723823	-4.63	27382482.6278456	19.3404252787562	7.56387415817404	3.04268100690055	183.356865112954	15.2073933847623	23.1413495094294	11.5424098180211	11.6663446010077	0	0	9.58907436814364	0	5.26189155473849	0	54.5973036161545	29.8289197655434	11.126902983394	11.4910105762307	19.0628002757437	11.5664898927299	5.26189155473849	0	5.73366747716219	5.91790604616139	0	118.341599951529	0	17.5682449793601	10.4705304309622	0	11.4990236665678	0	11.5664898927299	4.73686295380005	11.3311128675308	32.197334889396	101.651245476438	0	0	0	102.41	11.7011509925263	14.8509659228821	0	39.6986215161964	17.0624751582648	0	0	48.5309365476929	30.331835342308	6.06922131279227	15.2073933847623	11.4402161387461	0	26.5314418592057	9.81744441143206	7.32074256874443	-0.811653938460396	24.8684756269988	0	0	0	0.038461538461539	32	2	6	1	1	2	3	0	3	6	1	6	3	0	0	0	5	4.61988	115.7394	5.20760831050175
CHEMBL4457587	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C12C(=O)Nc1cc(Br)ccc12	13.5738268355409	-1.81422142439391	13.5738268355409	0.005352248152347	0.33580011225037	528.318	514.206	527.011682648	170	0	0.24487725388736	-0.506534788775937	0.506534788775937	0.24487725388736	1.08571428571429	1.85714285714286	2.6	79.9187313619146	9.67900619087681	2.57893206824075	-2.33894261002893	2.5692539804761	-2.42174337655931	9.10302104822048	-0.118214247453995	1.72196472080563	1736.41466792765	24.4823987052664	17.7562377869505	19.3422343260652	16.8554462700663	10.4530338506058	11.2460321201631	8.15951860274676	9.07519413153844	6.31793409945632	6.81118573817336	4.86705881583727	5.22814407629475	-4.55	118858405.955866	21.0148075021733	7.2222043840294	2.71239449518576	205.536221469631	25.3109973668626	45.2858317538076	5.42879039190054	11.7902793839942	0	0	9.58907436814364	0	5.26189155473849	0	52.328146308719	12.1327341369232	33.4197429108332	5.563451491697	19.0550784697659	38.4937542580915	5.26189155473849	0	5.73366747716219	5.41499046939678	5.31678860400633	97.9428249445269	0	28.8919438899315	21.2161094268691	5.68738627468356	11.4990236665678	15.9299438979493	11.0137071241922	10.2095276534686	11.3311128675308	11.126902983394	85.8042825062857	0	22.2929432666785	0	138.58	22.5004724239327	19.9574933177228	0	33.7384118658	27.0472561927844	0	12.1327341369232	42.4645694792313	12.1355883812539	21.2467325019557	14.8876813680156	12.3675928438991	3.37476741204831	26.7745024212787	24.1019430673004	5.10167560781735	-1.10496308284435	18.7178150638337	0	0	0	0.038461538461539	35	4	8	0	2	2	3	1	4	7	3	9	1	0	0	0	6	4.25258	130.5909	4.60607399341416
CHEMBL4472735	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C12C(=O)Nc1cc(Cl)ccc12	13.5460490577631	-1.85203006636922	13.5460490577631	0.015915112958764	0.369415594018352	483.867	469.755	483.062198228	170	0	0.244877453875524	-0.50653478877591	0.50653478877591	0.244877453875524	1.08571428571429	1.85714285714286	2.6	35.4956921597082	9.67895804978155	2.57904706752992	-2.33888640677904	2.56920582208405	-2.42173892624853	6.30949612176937	-0.118214231270898	1.72196472080563	1736.41466792765	24.4823987052664	17.7562377869505	18.5121667329689	16.8554462700663	10.4530338506058	10.830998323615	8.15951860274676	8.59595438321874	6.31793409945632	6.55303120224406	4.86705881583727	5.03916183979014	-4.74	118858405.955866	20.8378521052105	7.1271508249165	2.66891883403138	201.971940090871	25.3109973668626	45.2858317538076	5.42879039190054	11.7902793839942	0	0	9.58907436814364	0	5.26189155473849	0	47.9991423010022	12.1327341369232	33.9696567087421	5.563451491697	19.0550784697659	34.1647502503746	5.26189155473849	0	5.73366747716219	5.41499046939678	5.31678860400633	98.4927387424358	0	28.8919438899315	21.2161094268691	5.68738627468356	11.4990236665678	11.6009398902325	11.0137071241922	10.2095276534686	11.3311128675308	11.126902983394	81.3315629904533	5.02263331374133	22.2929432666785	0	138.58	22.5004724239327	19.9574933177228	0	39.4986592846744	21.8369225718189	0	18.1991012053848	36.3982024107697	12.1355883812539	5.31678860400633	26.4886212582481	11.6375389206375	6.11227566720204	26.735475791343	24.3588105526703	4.8167175463974	-1.21602596864682	18.2496519348411	0	0	0	0.038461538461539	35	4	8	0	2	2	3	1	4	7	3	9	1	0	0	0	6	4.14348	127.9009	4.59023589573365
CHEMBL4634147	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C1c1ccc(Br)cc1	13.0139964001747	-0.699583453496694	13.0139964001747	0.02028150457714	0.405095003858211	487.309	472.189	486.02151906	156	0	0.20517360619264	-0.506562764865879	0.506562764865879	0.20517360619264	1.0625	1.78125	2.46875	79.918731313101	9.82138321663322	2.34736065265875	-2.27206264988529	2.48608925226093	-2.21322840629426	9.10299959625853	0.382789623529968	1.79008611927784	1499.99087271611	22.4050484360768	16.5026900348659	18.0886865739806	15.4735655482363	9.69826844249161	10.491266712049	7.32740292544298	8.24307845423467	5.43929110475664	5.96795661779487	3.97116673003588	4.23549948655499	-4.02	23205119.4598571	19.9147418903544	7.59071485082119	3.12896229780725	190.465726225112	19.9942087628563	39.8708412844108	5.42879039190054	5.88309965464274	0	0	4.79453718407182	0	5.26189155473849	0	58.3945133771806	17.6961856286202	22.1689051444526	11.4813575378584	14.2605412856941	26.8991882540564	5.26189155473849	0	5.73366747716219	5.91790604616139	0	104.009192012988	0	28.8919438899315	15.8993208228628	0	11.4990236665678	15.9299438979493	5.10652739484071	0	11.3311128675308	17.0448090295554	91.8706495747473	0	22.2929432666785	0	109.48	11.3466964380619	15.162956133651	0	33.9244722073869	11.3236989105714	15.5996224992264	12.1327341369232	0	54.5973036161545	21.9991652107416	14.8876813680156	12.5032218593942	3.39826136518512	13.0139964001747	20.9772516866564	7.71347082654532	-0.4597802597151	21.4369114550927	0	0	0	0.04	32	3	6	0	1	1	3	1	4	6	2	7	2	0	0	0	5	5.14628	123.0242	4.32966135887256
CHEMBL4632761	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C1c1ccc(F)cc1	13.4942455874447	-0.845416786830027	13.4942455874447	0.044533310237675	0.487651074736174	426.403	411.283	426.10158518	156	0	0.205173606261827	-0.506562764865748	0.506562764865748	0.205173606261827	1.0625	1.78125	2.46875	19.1421464183672	9.82096193325777	2.34777014981199	-2.27154830369238	2.48497143443168	-2.21356636158012	5.89098518876919	0.38276413528814	1.79008611927784	1499.99087271611	22.4050484360768	16.5026900348659	16.5026900348659	15.4735655482363	9.69826844249161	9.69826844249161	7.32740292544298	7.32740292544298	5.43929110475664	5.43929110475664	3.97116673003588	3.97116673003588	-4.57	23205119.4598571	19.3968573477476	7.2872043009469	2.97462342644509	180.763714022397	19.9942087628563	45.6880621254567	5.42879039190054	5.88309965464274	0	0	4.79453718407182	4.39041504767482	5.26189155473849	0	42.4645694792313	17.6961856286202	17.6961856286202	11.4813575378584	18.6509563333689	10.969244356107	5.26189155473849	0	5.73366747716219	5.91790604616139	0	105.353693338202	0	28.8919438899315	15.8993208228628	4.39041504767482	11.4990236665678	0	5.10652739484071	0	17.1483337085767	17.0448090295554	87.3979300589149	0	22.2929432666785	0	109.48	17.1639172791078	19.5533711813258	0	39.4879236990838	16.8871504022684	0	36.3982024107697	12.1327341369232	24.2683225181771	0	14.8876813680156	25.0274018609352	0	12.9706079704226	20.7828072422119	7.0883052086874	-1.33880333504484	19.303014386121	0	0	0	0.04	32	3	6	0	1	1	3	1	4	6	2	7	2	0	0	0	5	4.52288	115.2822	4.58369241294012
CHEMBL4635068	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C1c1cccc(Br)c1	13.0221543262367	-0.709398268311508	13.0221543262367	0.018323294595616	0.405095003858211	487.309	472.189	486.02151906	156	0	0.205173611810631	-0.506562764843807	0.506562764843807	0.205173611810631	1.0625	1.84375	2.5625	79.9187313131659	9.82133657487601	2.34845239107326	-2.27276658328405	2.48753516439439	-2.21353781130222	9.10300613386382	0.38278015442681	1.80261887720685	1517.24087271611	22.4050484360768	16.5026900348659	18.0886865739806	15.4735655482363	9.69826844249161	10.491266712049	7.33085724913692	8.24653277792861	5.41795978694916	5.9112114256662	4.00208770000003	4.41903304465109	-4.02	22828620.5818101	19.9147418903544	7.59071485082119	3.12896229780725	190.465726225112	19.9942087628563	39.8708412844108	5.42879039190054	5.88309965464274	0	0	4.79453718407182	0	5.26189155473849	0	58.3945133771806	17.6961856286202	22.1689051444526	11.4813575378584	14.2605412856941	26.8991882540564	5.26189155473849	0	5.73366747716219	5.91790604616139	0	104.009192012988	0	28.8919438899315	15.8993208228628	0	11.4990236665678	15.9299438979493	5.10652739484071	0	11.3311128675308	17.0448090295554	91.8706495747473	0	22.2929432666785	0	109.48	11.3466964380619	15.162956133651	0	33.9244722073869	16.8871504022684	10.0361710075294	12.1327341369232	0	54.5973036161545	21.9991652107416	14.8876813680156	12.4449032652682	3.43678451153552	13.0221543262367	20.9997978386048	7.69960474312544	-0.478622248128923	21.4587108966916	0	0	0	0.04	32	3	6	0	1	1	3	1	4	6	2	7	2	0	0	0	5	5.14628	123.0242	4.43462449728593
CHEMBL4642350	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C1c1cccc(F)c1	13.9606381055749	-0.919398268311508	13.9606381055749	0.002818022525815	0.487651074736174	426.403	411.283	426.10158518	156	0	0.205173621103106	-0.506562764807378	0.506562764807378	0.205173621103106	1.0625	1.84375	2.5625	19.1421477724733	9.82058205090378	2.34936015986562	-2.27172897649812	2.48554865806649	-2.21425517736145	5.8910048565456	0.382629764825314	1.80261887720685	1517.24087271611	22.4050484360768	16.5026900348659	16.5026900348659	15.4735655482363	9.69826844249161	9.69826844249161	7.33085724913692	7.33085724913692	5.41795978694916	5.41795978694916	4.00208770000003	4.00208770000003	-4.57	22828620.5818101	19.3968573477476	7.2872043009469	2.97462342644509	180.763714022397	19.9942087628563	45.6880621254567	5.42879039190054	5.88309965464274	0	0	4.79453718407182	4.39041504767482	5.26189155473849	0	42.4645694792313	17.6961856286202	17.6961856286202	11.4813575378584	18.6509563333689	10.969244356107	5.26189155473849	0	5.73366747716219	5.91790604616139	0	105.353693338202	0	28.8919438899315	15.8993208228628	4.39041504767482	11.4990236665678	0	5.10652739484071	0	17.1483337085767	17.0448090295554	87.3979300589149	0	22.2929432666785	0	109.48	22.9134291123917	19.5533711813258	0	33.7384118658	16.8871504022684	0	30.331835342308	18.1991012053848	24.2683225181771	0	14.8876813680156	25.4736037980247	0	12.9696543262367	20.7537040886048	6.83169386349581	-1.56853292649115	19.3732101834625	0	0	0	0.04	32	3	6	0	1	1	3	1	4	6	2	7	2	0	0	0	5	4.52288	115.2822	4.51741223047323
CHEMBL4644155	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C1c1cccc([N+](=O)[O-])c1	13.0296543262367	-0.994213083126323	13.0296543262367	0.04820238563745	0.344011830784267	453.41	438.29	453.0960852	166	0	0.269233219459678	-0.506562764720966	0.506562764720966	0.269233219459678	1.08823529411765	1.85294117647059	2.55882352941176	16.6283768285466	9.81920932508465	2.35397282791645	-2.27059111591354	2.48862336350208	-2.21419918096316	5.89144711479715	-0.384481793371497	1.78885347880246	1616.01644584304	23.9823987052664	17.3884357382843	17.3884357382843	16.3842491507593	10.0980413754071	10.0980413754071	7.62794803373314	7.62794803373314	5.65031506791997	5.65031506791997	4.13385540994817	4.13385540994817	-5.1	56535008.6167106	20.7832974566015	7.79243518436319	3.21653419512621	191.25115434197	19.9942087628563	39.8708412844108	5.42879039190054	5.88309965464274	5.68738627468356	0	14.9088554528374	0	5.26189155473849	0	42.4645694792313	5.563451491697	29.8289197655434	16.4046685866761	19.1838523345118	16.6566306307906	5.26189155473849	0	5.73366747716219	5.91790604616139	0	109.650790765922	0	28.8919438899315	15.8993208228628	5.68738627468356	11.4990236665678	0	10.0298384436584	0	21.4454311362963	17.0448090295554	87.3979300589149	0	22.2929432666785	0	152.62	22.0195193201635	25.2772744024166	0	39.4257981404835	16.8871504022684	0	30.331835342308	30.331835342308	12.1355883812539	0	14.8876813680156	11.522444699694	0	23.7712691921989	32.1621221404751	6.41074855473457	-1.28539442256343	19.2521431687942	0	0	0	0.04	34	3	9	0	1	1	3	1	4	8	2	9	3	0	0	0	5	4.29198	121.9786	4.38394480502341
CHEMBL4633405	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C1c1ccccc1	12.9755390998992	-0.673564934978175	12.9755390998992	0.028447656840514	0.509254971899749	408.413	392.285	408.111006992	150	0	0.20517360615057	-0.506562764865959	0.506562764865959	0.20517360615057	1	1.67741935483871	2.35483870967742	16.4950705507597	9.82144202504415	2.34619007050994	-2.27117858962462	2.48416275832077	-2.21296879784337	5.89094790503259	0.382793056414507	1.80245277919708	1448.62525512374	21.5348049480737	16.2020758310463	16.2020758310463	15.079718698119	9.59860260346404	9.59860260346404	7.18653530439661	7.18653530439661	5.36885850264245	5.36885850264245	3.96142532429393	3.96142532429393	-4.5	16387218.170523	18.5236495565708	7.07891085674645	2.91545468661042	176.59817861947	19.9942087628563	39.8708412844108	5.42879039190054	5.88309965464274	0	0	4.79453718407182	0	5.26189155473849	0	60.6636706846161	5.563451491697	17.6961856286202	11.4813575378584	14.2605412856941	10.969244356107	5.26189155473849	0	5.73366747716219	5.91790604616139	0	105.602839565618	0	28.8919438899315	15.8993208228628	0	11.4990236665678	0	5.10652739484071	0	11.3311128675308	17.0448090295554	93.4642971273765	0	22.2929432666785	0	109.48	11.3466964380619	15.162956133651	0	33.9244722073869	11.3236989105714	11.126902983394	12.1327341369232	0	60.6636706846161	6.06922131279227	14.8876813680156	11.6173602450239	0	12.9755390998992	20.8947542586728	7.75856121859008	-0.398620327250379	23.319072171731	0	0	0	0.04	31	3	6	0	1	1	3	1	4	6	2	6	2	0	0	0	5	4.38378	115.3242	4.32901239698997
CHEMBL4634422	N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C1c1ccccc1F	14.6949137155102	-1.0531945646078	14.6949137155102	0.067089384881593	0.487651074736174	426.403	411.283	426.10158518	156	0	0.205175524381691	-0.506562749232009	0.506562749232009	0.205175524381691	1.0625	1.78125	2.5	19.1421958131432	9.81821720992347	2.35999166574618	-2.2732495938544	2.48920747375186	-2.2192736469732	5.89112789845912	0.381533445150749	1.81615863442543	1517.24087271611	22.4050484360768	16.5026900348659	16.5026900348659	15.4904023006419	9.70425150663532	9.70425150663532	7.29736464659592	7.29736464659592	5.45217951485347	5.45217951485347	4.00281603377233	4.00281603377233	-4.57	23512566.236219	19.3968573477476	7.2872043009469	2.89305255924257	180.763714022397	19.9942087628563	45.6880621254567	5.42879039190054	5.88309965464274	0	0	4.79453718407182	4.39041504767482	5.26189155473849	0	48.5309365476929	6.06636706846161	23.2596371203172	11.4813575378584	18.6509563333689	10.969244356107	5.26189155473849	0	5.73366747716219	5.91790604616139	0	105.353693338202	0	28.8919438899315	15.8993208228628	4.39041504767482	11.4990236665678	0	5.10652739484071	0	17.1483337085767	17.0448090295554	87.3979300589149	0	22.2929432666785	0	109.48	22.9134291123917	19.5533711813258	0	39.3018633574969	11.3236989105714	0	30.331835342308	30.331835342308	12.1355883812539	0	14.8876813680156	26.1793492628773	0	12.9684017542202	20.7116476827091	6.36749796546514	-1.91148944418879	19.5179261122504	0	0	0	0.04	32	3	6	0	1	1	3	1	4	6	2	7	2	0	0	0	5	4.52288	115.2822	4.36431523745278
CHEMBL4244860	N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21	13.424643630857	-0.731242735205577	13.424643630857	0.198012724041765	0.127939464594198	533.632	502.384	533.242689852	202	0	0.285908599895181	-0.346833200504026	0.346833200504026	0.285908599895181	0.625	1.05	1.475	16.5255408255469	9.95477267389863	2.40968698627872	-2.04144254732659	2.41002909194651	-2.26944104054878	6.49729840966649	-0.167660049957662	1.59813617056221	1570.92020518378	28.0619026855692	22.3443486576892	22.3443486576892	19.5620806079139	13.7878999772472	13.7878999772472	10.116292536007	10.116292536007	7.55351358114816	7.55351358114816	5.60558797280206	5.60558797280206	-4.66	1641342273.50335	26.9276476348825	12.0253519675977	5.0204036238656	232.450039333785	9.13419929558271	0	0	0	11.814359458703	0	14.7963273929209	0	10.523783109477	5.06321772496535	49.2398456566217	37.8160206286273	71.2575960484594	23.2846516857231	14.7963273929209	44.7664183830037	10.523783109477	14.1974170205481	0	64.4560857952332	0	72.051526674313	0	12.1384426255845	0	0	0	0	31.2190295040284	22.6785871799688	22.6622257350615	62.4934759668021	60.924623690919	0	32.9520589243006	0	115.05	11.814359458703	14.7963273929209	0	16.2094267851039	37.0580590410712	60.3307796017182	0	0	60.924623690919	21.2726419211673	10.523783109477	4.17454411942382	0	26.849287261714	30.1058254844145	3.51996745726051	-1.46248547041115	19.8992604997254	10.1543937046821	1.42587360985742	0	0.3125	40	1	8	0	1	1	2	2	4	7	1	8	12	0	0	0	5	6.43276000000001	152.4915	5.40671393297954
CHEMBL3780205	N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5ccc(O)cc5)cc4c32)cc1	12.7847502421921	-0.627931403813438	12.7847502421921	0.084682880868397	0.439524621950382	409.401	394.281	409.10625596	150	0	0.362045869466789	-0.507966244930882	0.507966244930882	0.362045869466789	0.967741935483871	1.67741935483871	2.38709677419355	16.3931181913608	10.0282603256717	2.17322159335353	-2.0808069181389	2.29340572699242	-2.14169505819657	6.02861033722502	0.475178466666072	1.8047641916851	1598.83689462178	21.5348049480737	16.1243454001639	16.1243454001639	15.0460451933078	9.52240563266859	9.52240563266859	7.13783949942088	7.13783949942088	5.21525523470828	5.21525523470828	3.7271030474798	3.7271030474798	-4.57	18089339.8271606	18.4580568290044	7.04037718331144	3.07032690296432	174.592259170206	9.52367833189405	11.3325319749261	5.51670071761626	0	0	11.3153297172815	9.55107816873857	9.58907436814364	5.26189155473849	0	30.331835342308	53.0885568858607	5.3862242144648	23.6941299280181	9.52367833189405	22.0026457913396	5.26189155473849	9.55107816873857	0	6.42082162292601	0	93.1978933301999	0	28.6330224041537	11.3153297172815	0	5.74951183328391	0	14.6576055635793	6.42082162292601	11.3311128675308	5.563451491697	80.7362630582747	0	38.8169350494171	0	112.02	11.3153297172815	14.6956017629844	0	17.6870341738262	22.1733313484069	16.690354475091	4.56709964779136	54.5973036161545	12.1327341369232	11.0531998337395	9.67904249179183	6.8609568916333	0	27.9002326395179	19.0259857130598	2.87917767452806	0.164115060082548	21.2334485609942	0.269416793517519	0	0	0.041666666666667	31	2	7	0	0	0	3	2	5	6	2	7	3	0	0	0	5	3.86388	116.3555	4.51442052301532
CHEMBL3780799	N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cccc(N)c5)cc4c32)cc1	12.8031776985741	-0.614670171966348	12.8031776985741	0.100302736835475	0.348246462209352	408.417	392.289	408.122240372	150	0	0.362045869466789	-0.421076887504014	0.421076887504014	0.362045869466789	1	1.7741935483871	2.51612903225806	16.393073815894	10.0243009206884	2.17343709361411	-2.0828965956451	2.29307610472682	-2.14170247789789	6.02917524133227	0.567837110056199	1.81796363598487	1616.08689462178	21.5348049480737	16.2544820738536	16.2544820738536	15.0460451933078	9.58747396951342	9.58747396951342	7.216428266701	7.216428266701	5.23457786472193	5.23457786472193	3.7914563371187	3.7914563371187	-4.57	17827423.1930433	18.4580568290044	7.04037718331144	3.07032690296432	175.137916115023	10.1508184142155	5.58302014164224	5.51670071761626	0	0	11.3153297172815	9.55107816873857	9.58907436814364	5.26189155473849	0	30.331835342308	53.0885568858607	11.0736104891484	23.6941299280181	4.41715093705335	27.6900320660231	5.26189155473849	9.55107816873857	0	6.42082162292601	5.73366747716219	93.1978933301999	0	22.8835105708698	17.0489971944436	5.68738627468356	0	0	9.55107816873857	6.42082162292601	11.3311128675308	5.563451491697	80.7362630582747	0	38.8169350494171	0	117.81	11.3153297172815	9.58907436814364	0	11.9375223405423	27.8607176230904	16.690354475091	4.56709964779136	30.331835342308	36.3982024107697	11.0531998337395	15.412709968954	6.8972789080942	0	27.9517950651207	9.50064635193014	9.62183812729694	0	22.084841483099	0.276933397792365	0	0	0.041666666666667	31	3	7	0	0	0	3	2	5	6	2	7	3	0	0	0	5	3.74048	119.1031	4.43758816705027
CHEMBL3781720	N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5ccccc5)cc4c32)cc1	12.775050976811	-0.595452064970463	12.775050976811	0.123900987864282	0.466048789900211	393.402	378.282	393.11134134	144	0	0.362045869466789	-0.421076887504163	0.421076887504163	0.362045869466789	0.933333333333333	1.7	2.43333333333333	16.3930704623743	10.0311156293853	2.17230341605624	-2.07902470868121	2.28495281876948	-2.14169405290276	6.0284259311701	0.567836887137776	1.82665456102105	1550.23202471924	20.6645614600706	15.7544820738536	15.7544820738536	14.6521983431904	9.38811523239565	9.38811523239565	6.95699087886334	6.95699087886334	5.12173959176385	5.12173959176385	3.70382576660816	3.70382576660816	-4.37	12791820.0189654	17.7098191760706	6.90459296491595	2.80949343125151	169.79802541801	4.41715093705335	5.58302014164224	5.51670071761626	0	0	11.3153297172815	9.55107816873857	9.58907436814364	5.26189155473849	0	48.5309365476929	40.9558227489374	5.3862242144648	23.6941299280181	4.41715093705335	22.0026457913396	5.26189155473849	9.55107816873857	0	6.42082162292601	0	99.2642603986615	0	22.8835105708698	11.3153297172815	0	0	0	9.55107816873857	6.42082162292601	11.3311128675308	5.563451491697	86.8026301267363	0	38.8169350494171	0	91.79	11.3153297172815	9.58907436814364	0	11.9375223405423	22.1733313484069	16.690354475091	4.56709964779136	30.331835342308	42.4645694792313	11.0531998337395	9.67904249179183	6.9177264389584	0	27.9064263952571	9.52971215880844	3.39208651014654	0	24.6329990502508	0.28771611324541	0	0	0.041666666666667	30	1	6	0	0	0	3	2	5	5	1	6	3	0	0	0	5	4.15828	114.6907	4.4521022824369
CHEMBL3780267	N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5ccncc5)cc4c32)cc1	12.7667865140011	-0.605452064970463	12.7667865140011	0.111555308851936	0.471281077052723	394.39	380.278	394.106590308	144	0	0.362045869466789	-0.42107688750395	0.42107688750395	0.362045869466789	1	1.76666666666667	2.5	16.3930724829242	10.0419403897046	2.17255359538907	-2.07822554252858	2.28341209832242	-2.14169730020111	6.02831348290952	0.567836810394081	1.82665456102105	1552.9840872494	20.6645614600706	15.6243454001639	15.6243454001639	14.6521983431904	9.23784634522331	9.23784634522331	6.82685420517368	6.82685420517368	5.02827107147651	5.02827107147651	3.61758706152581	3.61758706152581	-4.44	12791820.0189654	17.6444739535744	6.86575924499354	2.78981616865594	169.017673398957	4.41715093705335	5.58302014164224	5.51670071761626	0	0	11.3153297172815	14.5350566896858	9.58907436814364	5.26189155473849	0	18.1991012053848	53.0885568858607	17.779911357691	23.6941299280181	4.41715093705335	22.0026457913396	5.26189155473849	14.5350566896858	0	6.42082162292601	0	93.4588463365028	0	22.8835105708698	11.3153297172815	0	0	0	14.5350566896858	6.42082162292601	11.3311128675308	5.563451491697	80.9972160645776	0	38.8169350494171	0	104.68	11.3153297172815	9.58907436814364	0	11.9375223405423	22.1733313484069	16.690354475091	4.56709964779136	42.7255224855342	24.2654682738464	16.0371783546867	9.67904249179183	6.89303508093371	0	31.9216095650506	9.50539774554314	3.21007367137088	0	18.4466898490262	3.68986075474216	0	0	0.043478260869565	30	1	7	0	0	0	2	3	5	6	1	7	3	0	0	0	5	3.55328	112.4857	4.43109458501712
CHEMBL3780204	N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1	12.9114916883916	-0.611506974333453	12.9114916883916	0.104062833594309	0.398285007919135	444.45	428.322	444.122240372	162	0	0.362045869466943	-0.421076887445355	0.421076887445355	0.362045869466943	0.970588235294117	1.79411764705882	2.61764705882353	16.3930793773011	10.027654392687	2.17524318372706	-2.08396190070313	2.29636915293304	-2.1417060967932	6.03121400527054	0.567836023368042	1.61579130153967	1886.8238700772	23.233475560823	17.7790459385432	17.7790459385432	16.6185248383792	10.6526129903439	10.6526129903439	8.00765945848549	8.00765945848549	5.93842974635246	5.93842974635246	4.30212815041479	4.30212815041479	-4.96	112135418.051844	19.7048679026955	7.57036480540896	3.08927164914937	191.699337930692	4.41715093705335	5.58302014164224	5.51670071761626	0	0	11.3153297172815	14.5350566896858	9.58907436814364	5.26189155473849	0	36.3982024107697	47.5251053941637	22.5327434922397	29.2108306456344	4.41715093705335	32.9055707234206	5.26189155473849	14.5350566896858	0	6.42082162292601	0	105.461103970275	0	22.8835105708698	11.3153297172815	0	0	0	14.5350566896858	6.42082162292601	11.3311128675308	5.563451491697	92.9994736983494	0	49.7198599814982	0	104.68	11.3153297172815	9.58907436814364	0	11.9375223405423	22.1733313484069	27.5932794071721	4.56709964779136	36.5286789139211	36.3982024107697	22.1035454231483	9.67904249179183	6.96603877103336	0	32.740041042193	10.5653284183908	3.98978577949692	0	24.658783479725	2.08002250916088	0	0	0.037037037037037	34	1	7	0	0	0	3	3	6	6	1	7	3	0	0	0	6	4.70648	129.9917	4.51927462101151
CHEMBL3908424	N#CCc1ccc(Nc2ncnc3ccc(-c4cc5ccccc5o4)cc23)cc1	8.81856489320331	0.400375166886225	8.81856489320331	0.400375166886225	0.425556829037906	376.419	360.291	376.132411132	138	0	0.141207158309347	-0.456089837951568	0.456089837951568	0.141207158309347	0.931034482758621	1.79310344827586	2.62068965517241	16.3391728020359	10.0876162037368	2.09947734966455	-2.09366370322342	2.31509030312787	-1.96204972843789	5.93995245612119	0.631475777294742	1.53684207487805	1330.58241011384	19.631181265251	15.4625493576154	15.4625493576154	14.2971576333333	9.26667485953243	9.26667485953243	6.75949448642201	6.75949448642201	4.84522457622038	4.84522457622038	3.3675877616178	3.3675877616178	-4.17	9702706.5987022	16.9642834170047	7.09839456792915	3.28120841738855	166.814871914935	9.73393954105968	23.4884504131162	0	0	0	0	0	9.96795704189442	5.26189155473849	0	30.331835342308	48.0280209709283	22.0232861953101	18.0067436533345	4.41715093705335	33.3774183407067	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	84.6871763880009	0	17.3929202233637	5.31678860400633	11.5052490525186	0	0	9.96795704189442	6.42082162292601	11.3311128675308	5.563451491697	83.5408758333572	0	33.1958681987595	0	74.74	0	0	0	0	6.42082162292601	50.2645687429751	0	6.32732007476454	72.7964048215393	21.353966958693	9.67904249179183	6.00973175125648	0	8.81501230720071	14.1562489958543	4.57008617528702	1.53217941728719	25.9651971908649	1.95154416224939	0	0	0.041666666666667	29	1	5	0	0	0	3	2	5	5	1	5	4	0	0	0	5	5.85268	113.7877	5.09691001300806
CHEMBL3902235	N#CCc1ccc(Nc2ncnc3ccc(-c4cc5ccccc5s4)cc23)cc1	8.82706829456385	0.411949240960299	8.82706829456385	0.411949240960299	0.388585442807085	392.487	376.359	392.109567512	138	0	0.14120567562367	-0.339616694906281	0.339616694906281	0.14120567562367	0.931034482758621	1.79310344827586	2.62068965517241	32.1335327848007	10.0921478108223	2.08961057409099	-2.09530934104803	2.35317421634168	-1.96156022465101	7.21801518159449	1.21503568612186	1.53684207487805	1330.58241011384	19.631181265251	15.4625493576154	16.2790459385431	14.2971576333333	9.26667485953243	10.0831714404602	6.75949448642201	7.84327144290883	4.84522457622038	6.01038939632457	3.3675877616178	4.42664877776629	-3.75	9702706.5987022	17.355340054058	7.34351913448409	3.41975555911624	171.66090592127	5.31678860400633	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	11.3367858779347	36.3982024107697	52.9113296086284	20.6506775993188	18.0067436533345	0	43.8311039934683	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	84.6871763880009	0	16.5098199981906	5.31678860400633	11.5052490525186	0	11.3367858779347	9.96795704189442	6.42082162292601	11.3311128675308	5.563451491697	79.1237248963039	0	31.4296677484132	0	61.6	0	0	0	0	6.42082162292601	33.5350769679936	14.9632913246352	17.6641059526993	30.331835342308	63.8185364379243	5.26189155473849	1.28029249477326	1.78740849183212	10.108742729149	14.4506178545089	3.97775760001177	0.769439169186193	26.969915090882	1.98915990299014	0	0	0.041666666666667	29	1	4	0	0	0	3	2	5	5	1	5	4	0	0	0	5	6.32118	119.3987	4.88605664769316
CHEMBL3979727	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc(-c5ccccc5)cc4)cc23)cc1	8.85309666973046	0.405892797272325	8.85309666973046	0.405892797272325	0.345799061717226	412.496	392.336	412.16879664	152	0	0.141205185492979	-0.339616698092872	0.339616698092872	0.141205185492979	0.6875	1.34375	2.0625	15.0139519207926	9.99175916517885	2.07524862477211	-2.10592670338694	2.29806028782979	-1.96318583663963	5.93542007267847	1.21488355384031	1.46155428325697	1400.78919875765	21.7525016088107	17.3637021439101	17.3637021439101	15.7971576333333	10.4357768382582	10.4357768382582	7.55439366520587	7.55439366520587	5.46054093430668	5.46054093430668	3.75547457214014	3.75547457214014	-4.49	37453697.1762339	19.4721200988921	8.70794056967501	4.05047193217694	186.395972325187	5.31678860400633	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	0	72.7964048215393	52.0827257323314	11.0736104891484	18.0067436533345	0	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	108.952644661847	0	28.3230272795803	5.31678860400633	11.5052490525186	0	0	9.96795704189442	6.42082162292601	11.3311128675308	5.563451491697	103.38919317015	0	33.156730898869	0	61.6	0	0	0	0	6.42082162292601	39.0985284596906	11.126902983394	6.32732007476454	36.3982024107697	82.0176376433091	5.26189155473849	0	0	8.89827917352424	13.2013120465202	7.44895770219911	0.755360093366497	35.2177339901593	1.97835699423057	0	0	0.035714285714286	32	1	4	0	0	0	4	1	5	4	1	4	5	0	0	0	5	6.77348000000001	129.4517	5
CHEMBL3890403	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc(-c5ccccc5)cc4F)cc23)cc1	15.0997985517002	-0.282274703346895	15.0997985517002	0.282274703346895	0.328954355970134	430.486	411.334	430.159374828	158	0	0.141205199382568	-0.339616698049341	0.339616698049341	0.141205199382568	0.787878787878788	1.57575757575758	2.33333333333333	19.1421946866362	9.98417195247979	2.10929110300443	-2.11199105440556	2.3166425072771	-1.96654199461782	5.93619378774181	0.631620961319655	1.49848090153596	1472.35498733405	22.6227450968138	17.6643163477297	17.6643163477297	16.2078412358562	10.5414257414295	10.5414257414295	7.67166886317099	7.67166886317099	5.52239755553286	5.52239755553286	3.81710062291397	3.81710062291397	-4.56	53399689.4232743	20.3486740426412	8.89452144450602	4.27668494186268	190.561507728113	5.31678860400633	17.9624036936455	0	0	0	0	0	14.3583720895692	5.26189155473849	0	60.6636706846161	52.585641309096	16.6370619808454	18.0067436533345	4.39041504767482	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	108.703498434432	0	28.3230272795803	5.31678860400633	15.8956641001934	0	0	9.96795704189442	6.42082162292601	17.1483337085767	5.563451491697	97.3228261016887	0	33.156730898869	0	61.6	0	0	4.39041504767482	5.8172208410459	17.802135892458	38.8441171735526	6.32732007476454	6.06636706846161	84.9291389584626	21.353966958693	5.26189155473849	15.0997985517002	0	8.75563461570111	12.9523964663993	5.6442946701921	0.353092948598589	30.4881048842323	1.87334452984311	0	0	0.035714285714286	33	1	4	0	0	0	4	1	5	4	1	5	5	0	0	0	5	6.91258000000001	129.4097	4.85387196432176
CHEMBL3938413	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc(F)cc4F)cc23)cc1	14.1744839258498	-0.626120130406608	14.1744839258498	0.304592099952851	0.522048879134092	372.378	358.266	372.118652888	136	0	0.141205199382724	-0.339616698049341	0.339616698049341	0.141205199382724	0.928571428571429	1.75	2.5	19.1454592803119	10.0254785643757	2.10182774103988	-2.10501746750822	2.29779146369884	-1.96654289339377	5.93423854583892	0.585404449289136	1.73257665658389	1197.53848977069	19.5098609216914	14.6555294747908	14.6555294747908	13.6353615907848	8.56972437541112	8.56972437541112	6.23518621502773	6.23518621502773	4.37732158826272	4.37732158826272	2.98130493583063	2.98130493583063	-3.85	3045043.79743432	17.558178423532	7.41028521144565	3.50742130978815	159.669948924976	5.31678860400633	23.7796245346914	0	0	0	0	0	18.7487871372441	5.26189155473849	0	18.1991012053848	47.5251053941637	22.703429049307	18.0067436533345	8.78083009534964	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	84.1888839331694	0	17.1961242961863	5.31678860400633	20.2860791478682	0	0	9.96795704189442	6.42082162292601	22.9655545496225	5.563451491697	66.9909907593806	0	22.029827915475	0	61.6	11.6344416820918	8.78083009534964	0	0	34.2685123162361	17.3172048348422	18.4600542116878	18.1991012053848	24.2654682738464	21.353966958693	5.26189155473849	27.3861023078817	0	8.55629800049037	12.710822581818	3.33867641567588	-0.672438527108978	18.3787747698552	1.80176445138781	0	0	0.045454545454546	28	1	4	0	0	0	3	1	4	4	1	6	4	0	0	0	4	5.38468	103.9317	4.55284196865778
CHEMBL3971633	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc(OCc5ccc(F)cc5)cc4)cc23)cc1	13.0652669547449	-0.258564005482413	13.0652669547449	0.258564005482413	0.288385207032443	460.512	439.344	460.169939512	170	0	0.14120518549319	-0.488916638460287	0.488916638460287	0.14120518549319	0.8	1.51428571428571	2.25714285714286	19.1421462649589	10.0309217701463	2.07665498581379	-2.10904393624818	2.29459615949501	-1.96613143621193	5.93414900844541	0.305864148437361	1.34544254167519	1492.08578659221	24.0369586591869	18.7796714193801	18.7796714193801	17.174167731045	11.1317953477058	11.1317953477058	8.05053670251681	8.05053670251681	5.6415940106197	5.6415940106197	3.76065275480852	3.76065275480852	-4.76	137713921.346447	22.0530677351734	10.0205637374212	5.25751487649831	202.039995072017	10.0536515578064	30.3187974914423	0	0	0	0	0	14.3583720895692	5.26189155473849	0	42.4645694792313	70.7847425144809	11.0736104891484	18.0067436533345	9.12727800147487	22.4081739845996	5.26189155473849	9.96795704189442	0	13.0277035874389	5.31678860400633	114.266949926129	0	22.9456361294702	10.0536515578064	15.8956641001934	5.74951183328391	0	9.96795704189442	13.0277035874389	17.1483337085767	11.126902983394	97.3228261016887	0	22.029827915475	0	70.83	0	4.39041504767482	0	5.8172208410459	18.845566365274	44.5936290068365	12.1327341369232	18.4600542116878	60.6636706846161	27.4203340271546	9.99875450853854	18.8971924717918	0	8.84912061943218	13.1267226634308	5.67644249611373	1.19378100680143	30.1205788774158	1.92836334507256	0.374465186608378	0	0.068965517241379	35	1	5	0	0	0	4	1	5	5	1	6	7	0	0	0	5	6.82458	134.7477	4.88605664769316
CHEMBL3962279	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5[nH]ccc5c4)cc23)cc1	8.82430845247342	0.408297905015007	8.82430845247342	0.408297905015007	0.429282099724221	375.435	358.299	375.148395544	138	0	0.141205185503818	-0.361175709207198	0.361175709207198	0.141205185503818	0.896551724137931	1.72413793103448	2.58620689655172	15.0140022191145	10.0182543700182	2.0768807278864	-2.10288175905967	2.2974626224073	-1.96307166248749	5.94585633883512	1.21490440333788	1.53454549609579	1359.9727696394	19.631181265251	15.5543010671516	15.5543010671516	14.2971576333333	9.35244350492486	9.35244350492486	6.89071853061106	6.89071853061106	5.02181236113834	5.02181236113834	3.50259596906185	3.50259596906185	-4.17	9906000.3735537	16.9642834170047	7.09839456792915	3.28120841738855	167.229703071873	10.3007671249535	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	0	24.2654682738464	64.5411481687871	22.7871547783777	18.0067436533345	0	33.3110989166807	5.26189155473849	14.9519355628416	0	6.42082162292601	5.31678860400633	84.8176528911523	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	14.9519355628416	6.42082162292601	11.3311128675308	5.563451491697	79.2542013994553	0	32.9327528475561	0	77.39	0	0	0	0	6.42082162292601	44.6152291773069	5.3862242144648	6.32732007476454	36.5286789139211	62.7361478904099	5.26189155473849	0	0	12.0923530362447	14.3473537659668	6.18656471019225	0.757042312295289	24.6877066786759	3.92897949662514	0	0	0.041666666666667	29	2	5	0	0	0	3	2	5	4	2	5	4	0	0	0	5	5.58778	115.8724	4.61978875828839
CHEMBL3899361	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)cc1	8.83060786255608	0.398422621568295	8.83060786255608	0.398422621568295	0.531468521105453	394.434	376.29	394.142975816	146	0	0.1614762777207	-0.486146881150678	0.486146881150678	0.1614762777207	0.866666666666667	1.63333333333333	2.46666666666667	16.5625881508709	10.0243962425286	2.13223121528072	-2.18680266606331	2.35614654284959	-2.14627883049456	5.93551751147697	0.171443542240687	1.50138340747141	1262.68081726823	20.3382880464376	16.1303106720731	16.1303106720731	14.7971576333333	9.67735846205539	9.67735846205539	6.96945565940496	6.96945565940496	5.01069408823058	5.01069408823058	3.49266284827013	3.49266284827013	-4.11	13400715.1727483	17.9527099185247	7.72227216016333	3.48978851415161	173.290021653401	14.7905145116064	25.3589467816254	11.4990236665678	0	0	0	0	9.96795704189442	5.26189155473849	0	24.2654682738464	53.0885568858607	11.0736104891484	18.0067436533345	9.4737259076001	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	18.5305525330322	72.5544422510776	0	28.6951479627541	14.7905145116064	11.5052490525186	11.4990236665678	0	23.1817209709202	6.42082162292601	11.3311128675308	5.563451491697	66.9909907593806	0	22.029827915475	0	80.06	0	0	0	0	19.6345855519518	50.5975521262584	0	6.32732007476454	54.5973036161545	27.4203340271546	14.7356174623386	11.3415191252783	0	8.84180693439757	13.1189617160605	4.82528461136329	2.26640326263795	22.0192244885384	1.95245498333965	1.13434487838433	0	0.125	30	1	6	0	1	1	3	1	4	6	1	6	4	0	0	0	5	4.87768	115.0057	4.46852108295775
CHEMBL3978826	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1	8.81671897366719	0.255527839924099	8.81671897366719	0.255527839924099	0.545885150146833	380.407	364.279	380.127325752	140	0	0.230800663939431	-0.453595071452242	0.453595071452242	0.230800663939431	0.896551724137931	1.68965517241379	2.55172413793103	16.6967080000035	10.0265423770928	2.14314035913893	-2.10404922720568	2.36667159755107	-1.9633408376813	5.93554102532262	0.17367069562648	1.50970740326896	1246.19047349014	19.631181265251	15.4232038908866	15.4232038908866	14.2971576333333	9.17735846205538	9.17735846205538	6.67905849913886	6.67905849913886	4.84108773986307	4.84108773986307	3.34584604151537	3.34584604151537	-4.11	9906000.3735537	17.0201001962422	7.13324292596173	3.30084068973871	166.925079539004	14.7905145116064	12.1451828525996	11.4990236665678	6.79294230609983	0	0	0	9.96795704189442	5.26189155473849	0	24.2654682738464	53.0885568858607	11.0736104891484	18.0067436533345	9.4737259076001	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	12.1097309101062	72.5544422510776	0	28.6951479627541	14.7905145116064	11.5052490525186	11.4990236665678	0	16.7608993479942	6.42082162292601	11.3311128675308	5.563451491697	66.9909907593806	0	22.029827915475	0	80.06	0	0	0	6.79294230609983	6.42082162292601	50.5975521262584	0	6.32732007476454	54.5973036161545	27.4203340271546	14.7356174623386	10.8970746808338	0	8.81701354596782	13.094750751193	4.81368880637463	2.24390326263795	21.9290583519512	1.94898276111743	0.255527839924099	0	0.086956521739131	29	1	6	0	1	1	3	1	4	6	1	6	4	0	0	0	5	4.83518	110.1387	5.15490195998574
CHEMBL3970545	N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5ccccc5c4)cc23)cc1	8.83838423529199	0.408567002237229	8.83838423529199	0.408567002237229	0.395906542543515	386.458	368.314	386.153146576	142	0	0.141205185503716	-0.339616698092856	0.339616698092856	0.141205185503716	0.766666666666667	1.53333333333333	2.36666666666667	15.0139377503124	9.99756028808105	2.07523616789227	-2.10573010743798	2.2992778609548	-1.96319666257725	5.9489557612866	1.21490720498093	1.53612795653884	1398.71884078896	20.3382880464376	16.2090016055308	16.2090016055308	14.7971576333333	9.76911017159152	9.76911017159152	7.17294780944007	7.17294780944007	5.21798396742976	5.21798396742976	3.63862692231269	3.63862692231269	-4.23	13400715.1727483	17.8405715039127	7.65078274160187	3.44975880101876	174.020542650858	5.31678860400633	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	0	54.5973036161545	57.7946382463286	11.0736104891484	18.0067436533345	0	33.1806224135292	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	96.8199105249241	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	9.96795704189442	6.42082162292601	11.3311128675308	5.563451491697	91.2564590332271	0	32.8022763444046	0	61.6	0	0	0	0	6.42082162292601	39.0985284596906	10.7724484289296	6.32732007476454	30.331835342308	75.9512705748475	5.26189155473849	0	0	8.89057950862469	15.6382156267062	5.08505039645864	0.759881818468128	31.1438810451461	1.98239160459628	0	0	0.038461538461539	30	1	4	0	0	0	4	1	5	4	1	4	4	0	0	0	5	6.25968000000001	121.5217	4.65757731917779
CHEMBL3919405	N#CCc1ccc(Nc2ncnc3ccc(-c4cccc(O)c4)cc23)cc1	9.74054011184423	0.229366568847331	9.74054011184423	0.229366568847331	0.550552496264058	352.397	336.269	352.132411132	130	0	0.141205185562118	-0.507943896856029	0.507943896856029	0.141205185562118	0.925925925925926	1.74074074074074	2.51851851851852	16.2546845548192	10.0302157698657	2.07242567797962	-2.10240743295984	2.29454598339861	-1.96292907005287	5.93445059550388	0.475357681512199	1.71901174404854	1147.02869738684	18.6396174336883	14.4241643934619	14.4241643934619	13.2246779882618	8.49870003348521	8.49870003348521	6.16134634026773	6.16134634026773	4.31467263796019	4.31467263796019	2.95521816016317	2.95521816016317	-3.91	2114812.78045663	16.5526375868772	7.14225264727735	3.5534771406278	156.133111871319	10.423315998847	17.8946946858835	0	0	0	0	0	9.96795704189442	5.26189155473849	0	30.331835342308	53.0885568858607	11.0736104891484	18.0067436533345	5.10652739484071	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	78.6208093195393	0	22.9456361294702	5.31678860400633	11.5052490525186	5.74951183328391	0	15.0744844367351	6.42082162292601	11.3311128675308	5.563451491697	73.0573578278423	0	22.029827915475	0	81.83	0	5.10652739484071	0	5.74951183328391	12.238684400761	33.2806656818556	6.32732007476454	12.1327341369232	54.5973036161545	21.353966958693	5.26189155473849	0	0	8.7270546982312	22.7332408149634	4.58971928773919	0.933103839990356	22.9268676952393	1.92334699716998	0	0	0.045454545454546	27	2	5	0	0	0	3	1	4	5	2	5	4	0	0	0	4	4.81208	105.6805	4.43179827593301
CHEMBL3894691	N#CCc1ccc(Nc2ncnc3ccc(-c4cccc([N+](=O)[O-])c4)cc23)cc1	11.0768993242717	-0.406135291668717	11.0768993242717	0.044181383662146	0.384546079959633	381.395	366.275	381.12257472	140	0	0.269544129109783	-0.339616698092677	0.339616698092677	0.269544129109783	1	1.79310344827586	2.55172413793103	16.628240271747	10.026811260516	2.09960640579054	-2.10129283133364	2.29717450799198	-1.96439519621407	5.93502827663622	-0.384393000817018	1.71885775667615	1246.27014989715	20.2169677028779	15.2406609743896	15.2406609743896	14.1353615907848	8.86384840515532	8.86384840515532	6.41845612535278	6.41845612535278	4.52549114863808	4.52549114863808	3.06878084977766	3.06878084977766	-4.31	5250909.36471271	18.071961798851	7.74233314549563	3.86631609009608	165.991853841623	5.31678860400633	12.1451828525996	0	0	5.68738627468356	0	10.1143182687656	9.96795704189442	5.26189155473849	0	30.331835342308	40.9558227489374	23.2063446260716	22.9300547021522	4.92331104881767	28.0955602592832	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	88.7351275883048	0	17.1961242961863	5.31678860400633	17.1926353272022	0	0	14.8912680907121	6.42082162292601	21.4454311362963	5.563451491697	73.0573578278423	0	22.029827915475	0	104.74	4.92331104881767	10.1143182687656	0	5.68738627468356	12.238684400761	33.2806656818556	12.3936871432262	12.1327341369232	48.5309365476929	21.353966958693	5.26189155473849	0	0	19.336584162933	23.9526533146099	4.17284306601333	0.634550028344671	21.8844811179852	1.85222164344722	0	0	0.045454545454546	29	1	7	0	0	0	3	1	4	6	1	7	5	0	0	0	4	5.01468	110.6701	4.53760200210104
CHEMBL3973256	N#CCc1ccc(Nc2ncnc3ccc(-c4cccc5c4oc4ccccc45)cc23)cc1	8.88046878902089	0.396244032389363	8.88046878902089	0.396244032389363	0.328208685007728	426.479	408.335	426.148061196	156	0	0.142736432426664	-0.455409274213867	0.455409274213867	0.142736432426664	0.818181818181818	1.66666666666667	2.54545454545455	16.3364303491248	10.0047916822821	2.13172942672228	-2.10357435347966	2.36759816814357	-1.96350358102775	6.09710899703526	0.669791353892647	1.45688975573601	1676.72203404063	22.2000953660034	17.6172498959947	17.6172498959947	16.2971576333333	10.6833415261991	10.6833415261991	7.89149731983157	7.89149731983157	5.85047432259746	5.85047432259746	4.23221503863729	4.23221503863729	-4.69	86819387.4827629	19.0297903738261	7.77487456734615	3.34587157515944	189.49653644667	9.73393954105968	23.3112231358841	0	0	0	0	0	9.96795704189442	5.26189155473849	0	54.5973036161545	41.458738325702	27.4095104097749	18.0067436533345	4.41715093705335	44.3466626968137	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	96.8199105249241	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	9.96795704189442	6.42082162292601	11.3311128675308	5.563451491697	95.6736099702805	0	43.9683166276891	0	74.74	0	0	0	0	6.42082162292601	61.0370171719047	0	6.32732007476454	48.5309365476929	57.7521693694627	9.67904249179183	6.23720268486072	0	8.93801068712099	15.4091903798421	6.56186893161493	0.728392778407659	30.4985760885904	1.96009178289656	0	0	0.035714285714286	33	1	5	0	0	0	4	2	6	5	1	5	4	0	0	0	6	7.00588	131.2937	4.79588001734408
CHEMBL3893253	N#CCc1ccc(Nc2ncnc3ccc(-c4cccc5c4sc4ccccc45)cc23)cc1	8.8878761964283	0.406105965328218	8.8878761964283	0.406105965328218	0.307434372116034	442.547	424.403	442.125217576	156	0	0.141205192232198	-0.339616698071765	0.339616698071765	0.141205192232198	0.818181818181818	1.66666666666667	2.54545454545455	32.1335050650202	10.0079884990884	2.11954557539836	-2.10600128665491	2.40177768996358	-1.963287887527	7.25922844424461	1.21496505051806	1.45688975573601	1676.72203404063	22.2000953660034	17.6172498959947	18.4337464769224	16.2971576333333	10.6833415261991	11.4998381071268	7.89149731983157	8.94369616115481	5.85047432259746	7.07033404257223	4.23221503863729	5.47049532579083	-4.27	86819387.4827629	19.4179188941252	8.01144524166676	3.47058165517817	194.342570453005	5.31678860400633	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	11.3367858779347	54.5973036161545	47.022189817399	31.2458987510162	18.0067436533345	0	53.9172481244022	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	96.8199105249241	0	17.1961242961863	5.31678860400633	11.5052490525186	0	11.3367858779347	9.96795704189442	6.42082162292601	11.3311128675308	5.563451491697	91.2564590332271	0	42.2021161773429	0	61.6	0	0	0	0	6.42082162292601	33.5350769679936	25.7357397535648	6.32732007476454	35.6022541517812	82.0176376433091	5.26189155473849	2.58681792392823	1.83083651878794	8.99009402045432	15.8593061205828	5.16390000407538	0.762406383849836	31.4827758474655	1.99052984752266	0	0	0.035714285714286	33	1	4	0	0	0	4	2	6	5	1	5	4	0	0	0	6	7.47438	136.9047	4.74472749489669
CHEMBL3937311	N#CCc1ccc(Nc2ncnc3ccc(-c4ccccc4)cc23)cc1	8.77994833056518	0.413842525229957	8.77994833056518	0.413842525229957	0.562581898988915	336.398	320.27	336.137496512	124	0	0.14120518549294	-0.339616698092872	0.339616698092872	0.14120518549294	0.846153846153846	1.65384615384615	2.42307692307692	15.0138971970547	10.034677986058	2.06576077359651	-2.10061552012598	2.28045145116063	-1.9627711003468	5.93351972294735	1.2148837890157	1.7126267633046	1080.60125511907	17.7693739456852	14.0543010671516	14.0543010671516	12.8308311381445	8.36440963321227	8.36440963321227	5.97704339601625	5.97704339601625	4.24230742151359	4.24230742151359	2.90034652517274	2.90034652517274	-3.71	1518178.19487634	15.7966040572303	7.03779218716539	3.23766634986105	151.338878119123	5.31678860400633	12.1451828525996	0	0	0	0	0	9.96795704189442	5.26189155473849	0	48.5309365476929	40.9558227489374	11.0736104891484	18.0067436533345	0	22.4081739845996	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	84.6871763880009	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	9.96795704189442	6.42082162292601	11.3311128675308	5.563451491697	79.1237248963039	0	22.029827915475	0	61.6	0	0	0	0	6.42082162292601	39.0985284596906	0	6.32732007476454	48.5309365476929	45.6194352325395	5.26189155473849	0	0	8.7907121056386	13.1083968797379	5.09946551410248	0.764642883387923	26.4232307158815	1.98021856791823	0	0	0.045454545454546	26	1	4	0	0	0	3	1	4	4	1	4	4	0	0	0	4	5.10648	104.0157	4.58502665202918
CHEMBL3910480	N#CCc1ccc(Nc2ncnc3ccc(-c4ccccc4C=O)cc23)cc1	11.3892459997595	0.385137535673319	11.3892459997595	0.385137535673319	0.508614743932295	364.408	348.28	364.132411132	134	0	0.150173735807589	-0.33961669808377	0.33961669808377	0.150173735807589	1	1.82142857142857	2.60714285714286	16.1289799495982	9.98788238130743	2.08884957350895	-2.10805702308249	2.29503806150188	-1.96686013206358	5.95792133605817	0.111882857350763	1.74601521224857	1193.35894789356	19.3467242148749	14.9625493576154	14.9625493576154	13.7795195431282	8.80545369486926	8.80545369486926	6.31611957107894	6.31611957107894	4.53394668030854	4.53394668030854	3.12038281522917	3.12038281522917	-4.04	3757587.89288242	17.3776403772156	7.68394323346299	3.43968711494054	161.865342333564	5.31678860400633	12.1451828525996	6.28616052312956	0	0	0	4.79453718407182	9.96795704189442	5.26189155473849	0	42.4645694792313	40.9558227489374	16.6370619808454	18.0067436533345	4.79453718407182	28.6943345077292	5.26189155473849	9.96795704189442	0	6.42082162292601	5.31678860400633	84.1842608112363	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	16.254117565024	6.42082162292601	11.3311128675308	15.9214401674658	73.0573578278423	0	22.029827915475	0	78.67	0	4.79453718407182	0	0	17.802135892458	39.5668262049852	6.32732007476454	6.06636706846161	60.6636706846161	21.353966958693	5.26189155473849	0	0	20.1260481154762	12.9782592899798	5.09114721995043	0.683766088225414	23.1833249800187	2.77078763968274	0	0	0.043478260869565	28	1	5	0	0	0	3	1	4	5	1	5	5	0	0	0	4	4.91898	109.4032	4.67778070526608
CHEMBL3953521	N#CCc1ccc(Nc2ncnc3ccc(-c4ccncc4)cc23)cc1	8.77604208056518	0.40874048441363	8.77604208056518	0.40874048441363	0.593204513621747	337.386	322.266	337.13274548	124	0	0.141205185548739	-0.339616698092788	0.339616698092788	0.141205185548739	0.884615384615385	1.69230769230769	2.46153846153846	15.0139608131141	10.0463061362615	2.06679129695725	-2.09997211292819	2.27882477399437	-1.96307023360284	5.93325274655685	1.21471086820849	1.7126267633046	1082.8604443763	17.7693739456852	13.9241643934619	13.9241643934619	12.8308311381445	8.21414074603993	8.21414074603993	5.84690672232658	5.84690672232658	4.14883890122625	4.14883890122625	2.81410782009038	2.81410782009038	-3.78	1518178.19487634	15.7305768680497	6.99405396306691	3.21242876343924	150.55852610007	5.31678860400633	12.1451828525996	0	0	0	0	4.98397852094721	9.96795704189442	5.26189155473849	0	18.1991012053848	53.0885568858607	23.4672976323745	18.0067436533345	0	22.4081739845996	5.26189155473849	14.9519355628416	0	6.42082162292601	5.31678860400633	78.8817623258422	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	14.9519355628416	6.42082162292601	11.3311128675308	5.563451491697	73.3183108341452	0	22.029827915475	0	74.49	0	0	0	0	6.42082162292601	39.0985284596906	0	18.7210072179907	48.5309365476929	32.4043125481018	5.26189155473849	0	0	12.8357209734901	13.0717367874603	4.96542335433916	0.749017883387923	20.0181863515783	5.52658131641086	0	0	0.047619047619048	26	1	5	0	0	0	2	2	4	5	1	5	4	0	0	0	4	4.50148	101.8107	4.11918640771921
CHEMBL3982233	N#CCc1ccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1	8.83393979084755	0.402649842473916	8.83393979084755	0.402649842473916	0.430919310675901	387.446	370.31	387.148395544	142	0	0.141205192966514	-0.339616698069437	0.339616698069437	0.141205192966514	0.8	1.66666666666667	2.53333333333333	15.0140481235678	10.0307581560746	2.07868213607643	-2.10373683522919	2.29247123071177	-1.96401680541818	5.94290629815091	1.21475237426633	1.53612795653884	1401.22422824182	20.3382880464376	16.0788649318411	16.0788649318411	14.7971576333333	9.62890739116052	9.62890739116052	7.0277119756384	7.0277119756384	5.05899757610221	5.05899757610221	3.49864890897936	3.49864890897936	-4.3	13400715.1727483	17.7751850718181	7.60918065694432	3.42650522293208	173.240190631805	5.31678860400633	12.1451828525996	0	0	0	0	4.98397852094721	9.96795704189442	5.26189155473849	0	36.3982024107697	47.5251053941637	28.2201297669232	23.5234443709508	0	33.3110989166807	5.26189155473849	14.9519355628416	0	6.42082162292601	5.31678860400633	90.8840199596139	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	14.9519355628416	6.42082162292601	11.3311128675308	5.563451491697	85.320568467917	0	32.9327528475561	0	74.49	0	0	0	0	6.42082162292601	50.0014533917717	0	6.32732007476454	54.727780119306	50.6034137534867	5.26189155473849	0	0	13.4406408621821	14.2500229427417	5.85097534925657	0.739473655202822	26.3576176070216	3.86126958359518	0	0	0.04	30	1	5	0	0	0	3	2	5	5	1	5	4	0	0	0	5	5.65468	119.3167	4.63827216398241
CHEMBL3974237	N#CCc1ccc(Nc2ncnc3ccc(-c4cncc5ccccc45)cc23)cc1	8.84155465610193	0.401929723949024	8.84155465610193	0.401929723949024	0.430919310675901	387.446	370.31	387.148395544	142	0	0.141205195853344	-0.339616698060385	0.339616698060385	0.141205195853344	0.866666666666667	1.73333333333333	2.6	15.0140430129396	9.99446270493018	2.09151116811502	-2.1104756855914	2.31623124649521	-1.96479615915518	5.99549177112247	1.21475497948295	1.57958227392483	1395.97422824182	20.3382880464376	16.0788649318411	16.0788649318411	14.8139943857389	9.62482434856288	9.62482434856288	7.01921366372315	7.01921366372315	5.11440659915678	5.11440659915678	3.60426575929257	3.60426575929257	-4.3	13594252.4211071	17.7751850718181	7.60918065694432	3.31453552594796	173.240190631805	5.31678860400633	12.1451828525996	0	0	0	0	4.98397852094721	9.96795704189442	5.26189155473849	0	42.4645694792313	40.7785954717052	34.4169733385363	18.0067436533345	0	33.1806224135292	5.26189155473849	14.9519355628416	0	6.42082162292601	5.31678860400633	91.0144964627654	0	17.1961242961863	5.31678860400633	11.5052490525186	0	0	14.9519355628416	6.42082162292601	11.3311128675308	5.563451491697	85.4510449710684	0	32.8022763444046	0	74.49	0	0	0	0	6.42082162292601	49.8709768886202	0	6.32732007476454	54.8582566224574	50.6034137534867	5.26189155473849	0	0	13.2970949507556	15.4235726942319	4.90322414018787	0.738962086377761	24.3938199180082	5.74332621043861	0	0	0.04	30	1	5	0	0	0	3	2	5	5	1	5	4	0	0	0	5	5.65468	119.3167	5.04575749056068
CHEMBL3902488	N#CSCc1c2ccccc2nc2ccccc12	8.76906352355757	0.694490740740741	8.76906352355757	0.694490740740741	0.507194587248794	250.326	240.246	250.05646932	86	0	0.133195620078277	-0.247774975483873	0.247774975483873	0.133195620078277	0.944444444444444	1.5	2.05555555555556	32.1664119338696	10.0418411415494	2.07596697919992	-2.08243145023565	2.28164144685761	-1.90025746423555	8.02511355803184	1.43168737393544	2.38425845010476	705.12212993128	12.3720327201867	9.62858441616734	10.4450809970951	8.89817814776692	5.67187360204921	6.6574721617027	4.00461713384835	4.76454158887303	2.98029800285205	3.54241014961785	2.18744324151941	2.70733476521767	-2.05	22762.6704630038	11.0640509462217	4.67356737523143	1.81015579511801	109.259954099541	0	5.40125329661305	0	0	0	0	0	4.98397852094721	5.26189155473849	0	36.3982024107697	29.4580705780113	16.5253020356764	11.0334014352325	0	33.5677348135532	5.26189155473849	4.98397852094721	0	5.75285360674679	0	54.0943880393899	0	5.40125329661305	0	0	0	11.7618849493911	4.98397852094721	5.75285360674679	10.6631448513515	5.563451491697	48.5309365476929	0	21.8058498641621	0	36.68	0	0	0	0	5.75285360674679	21.8058498641621	17.3253364410881	0	36.3982024107697	22.5179659544835	5.26189155473849	0	1.26866024187453	4.65425500755858	13.1867359536407	3.17799036281179	0.694490740740741	16.1845343600403	0	0	0	0.066666666666667	18	0	2	0	0	0	2	1	3	3	0	3	2	0	0	0	3	4.10228	76.1570000000001	5.82390874094432
CHEMBL3956901	N#CSCc1cc2c(cc1Br)OCO2	8.45361292202066	0.274424130763416	8.45361292202066	0.274424130763416	0.776190710239258	272.123	266.075	270.930261532	72	0	0.230801411197582	-0.453583123119392	0.453583123119392	0.230801411197582	1.42857142857143	2.14285714285714	2.85714285714286	79.9187310422324	10.2000971629385	2.15425926224694	-2.02707872104876	2.37384697483326	-1.92423393191236	9.10325342076507	0.173620301203902	2.28787065177281	402.533807145504	9.96625532625089	7.11883704065312	9.52133016069555	6.80886175028988	3.89924080270735	5.67783763191819	2.67684120561567	4.29110255981487	1.83383511638106	3.15648135384856	1.17990001299421	2.28692593944571	-0.86	2542.2752797268	9.68576482097594	4.11249328218953	1.81230193493999	94.1307260806467	9.4737259076001	5.40125329661305	11.4990236665678	6.79294230609983	0	0	0	0	5.26189155473849	0	15.9299438979493	29.4580705780113	10.2255731225792	0	9.4737259076001	27.6918288473405	5.26189155473849	0	0	5.75285360674679	6.79294230609983	22.1689051444526	0	16.9002769631809	9.4737259076001	0	11.4990236665678	27.6918288473405	6.79294230609983	5.75285360674679	10.6631448513515	5.563451491697	16.6054536527556	0	0	0	42.25	0	0	0	6.79294230609983	5.75285360674679	21.5351946740972	11.7618849493911	0	17.5339874335363	15.9299438979493	14.7356174623386	11.4021571082137	4.62176351095994	0	10.4884985985135	1.04240740740741	2.15055319349962	3.77019605064248	0	0.274424130763416	0	0.222222222222222	14	0	3	0	1	1	1	0	1	4	0	5	2	0	0	0	2	2.89208	57.173	4.62342304294349
CHEMBL3900263	N#CSCc1ccc(-n2cccc2)cc1	8.44124057650302	0.752439058956916	8.44124057650302	0.752439058956916	0.734024034766659	214.293	204.213	214.05646932	74	0	0.133194886033289	-0.32388036030096	0.32388036030096	0.133194886033289	1.13333333333333	1.8	2.4	32.1664117125671	10.2020184463068	1.95472893583909	-2.03039118744313	2.13802363829026	-1.89005708931165	8.02486814107012	1.07731072127868	2.14669948078092	451.367383511849	10.5102254006209	8.12858441616734	8.94508099709506	7.39817814776692	4.63133125046022	5.61692981011371	3.13672207243024	3.89664652745492	2.1423153707147	2.74908571621902	1.38656465011732	1.81023112895065	-1.66	5249.10152063861	9.87842817099763	4.7178334595886	2.42189066803535	93.1532031687978	4.56709964779136	5.40125329661305	0	0	0	0	0	0	5.26189155473849	0	12.1327341369232	41.5908047149345	23.8339270246565	0	0	11.7618849493911	5.26189155473849	4.56709964779136	0	5.75285360674679	0	54.3553410456928	0	11.0886395712966	0	0	0	11.7618849493911	4.56709964779136	5.75285360674679	10.6631448513515	5.563451491697	48.7918895539958	0	5.68738627468356	0	28.72	0	0	0	0	0	11.4402398814304	17.3253364410881	0	24.5264212801494	34.2338212182509	5.26189155473849	2.05676170005039	1.26329359830352	0	10.5110444471253	2.32237386621315	0.752439058956916	12.2348905858385	4.02586341017889	0	0	0.083333333333333	15	0	2	0	0	0	1	1	2	3	0	3	3	0	0	0	2	3.19158	62.677	4.85078088734462
CHEMBL3906610	N#CSc1nc2ccccc2s1	8.42446900982615	0.818240740740741	8.42446900982615	0.818240740740741	0.514645919029094	192.268	188.236	191.981590128	58	0	0.165124726337793	-0.228561777060376	0.228561777060376	0.165124726337793	1.41666666666667	2.25	3	32.194529902978	10.3364490645162	2.01106832849806	-1.79920054807369	2.27680527592101	-1.64490260341174	8.04919589952155	1.30994487445089	2.56187234219793	408.499740736652	8.38890505706126	6.02032484868615	7.6533180105416	5.89817814776692	3.31466724336729	4.94766040522274	2.14084685014303	4.20331077040617	1.40721610473769	3.09545242540896	0.93377128028838	2.4006451878364	-1.05	1008.38280193952	7.59144535284746	3.13290897298572	1.28881101155724	77.8537107238207	0	5.40125329661305	4.33965568067355	0	0	0	0	4.98397852094721	5.26189155473849	11.3367858779347	12.1327341369232	12.1327341369232	11.7618849493911	10.2166206340854	0	33.3152914614112	5.26189155473849	4.98397852094721	0	4.33965568067355	0	24.2654682738464	0	5.40125329661305	0	0	0	23.0986708273258	4.98397852094721	0	10.6631448513515	0	28.60512395452	0	10.2166206340854	0	36.68	0	0	0	0	0	26.31816126415	0	11.3367858779347	29.6667215704595	4.98397852094721	5.26189155473849	1.95273148148148	2.66518518518518	4.26143518518519	10.4339975434618	0.972453703703704	0	7.88086356764928	0	0	0	0	12	0	2	0	0	0	1	1	2	4	0	4	1	0	0	0	2	2.86948	51.09	4.3767507096021
CHEMBL4088224	N#Cc1ccc(-c2csc(N3C(=O)c4ccc(F)cc4C3=O)n2)cc1	13.3612051210669	-0.583121818056883	13.3612051210669	0.041780643131654	0.662408882119691	349.346	341.282	349.032125716	120	0	0.267621194477925	-0.268092744254365	0.268092744254365	0.267621194477925	1.04	1.76	2.48	32.1334912489179	10.1118648210044	2.38128703428474	-2.08363674294114	2.33112245699915	-2.28687528441992	7.14146022842308	0.092577611962432	1.69887439571148	1066.67038712478	17.5516772849483	12.5631522844177	13.3796488653454	12.079718698119	7.22677393044912	8.10642674170401	5.34009497638111	6.17664786884226	3.84172523799795	4.66751654316288	2.60186073848242	3.42997232705132	-3.37	867119.22989801	15.1749109673348	5.61398684365984	2.39917836661247	145.135590927329	0	5.8172208410459	5.13155847983933	0	11.814359458703	0	9.58907436814364	14.2743032994725	5.26189155473849	11.3367858779347	12.1327341369232	30.331835342308	10.9435142621629	28.4535037827317	13.9794894158185	28.2827038164771	5.26189155473849	4.98397852094721	0	0	4.89990973085048	70.3522075658341	0	17.3266007993377	4.89990973085048	9.52197352751415	0	11.3367858779347	16.7983379796502	0	17.1483337085767	26.2794288432346	47.8446322496972	0	11.2573794865455	0	74.06	17.6315802997489	13.9794894158185	0	16.2584614632333	11.2573794865455	33.9328812374054	6.06636706846161	29.6455310443124	6.06922131279227	4.98397852094721	5.26189155473849	13.3612051210669	1.14829204984463	30.2302460949945	10.78929538365	2.09685548373569	-1.66655811066962	12.3739973107113	0	0	0	0	25	0	5	0	1	1	2	1	3	5	0	7	2	0	0	0	4	3.62148	89.805	4.36532124782132
CHEMBL4103425	N#Cc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)n2)cc1	12.4725922620349	-0.350621818056883	12.4725922620349	0.347740483539095	0.673842017697102	331.356	322.284	331.041547528	114	0	0.26751463284156	-0.268092774858298	0.268092774858298	0.26751463284156	0.958333333333333	1.58333333333333	2.16666666666667	32.1334911485718	10.116926115646	2.3745608683021	-2.08371558467794	2.32726500758214	-2.28673679555629	7.14145777697669	0.092589198732266	1.69782527938496	980.243181731894	16.6814337969452	12.2625380805981	13.0790346615258	11.6858718480016	7.12710809142154	8.00676090267644	5.1957730316408	6.03232592410194	3.78717527528272	4.61296658044766	2.57805769315264	3.40616928172154	-3.3	617602.147248076	14.3023073225445	5.40521541950113	2.10943869743527	140.970055524403	0	0	5.13155847983933	0	11.814359458703	0	9.58907436814364	9.88388825179769	5.26189155473849	11.3367858779347	24.2654682738464	24.2654682738464	10.9435142621629	28.4535037827317	9.58907436814364	28.2827038164771	5.26189155473849	4.98397852094721	0	0	4.89990973085048	70.6013537932498	0	17.3266007993377	4.89990973085048	5.13155847983933	0	11.3367858779347	16.7983379796502	0	11.3311128675308	26.2794288432346	53.9109993181588	0	11.2573794865455	0	74.06	0	9.58907436814364	0	11.814359458703	27.5158409497788	10.4633612225475	11.3367858779347	53.9109993181588	0	11.0531998337395	5.26189155473849	0	1.23784349542286	30.4804950556899	10.9853417744286	2.8555113844589	-0.701243636113766	15.8087185927803	0	0	0	0	24	0	5	0	1	1	2	1	3	5	0	6	2	0	0	0	4	3.48238	89.847	4.39469495385889
CHEMBL3765810	N#Cc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1	13.6149277471711	-0.526384154803765	13.6149277471711	0.023302113615398	0.288604244258855	529.959	508.791	529.131695432	190	0	0.247983364230518	-0.485667738545787	0.485667738545787	0.247983364230518	1.18421052631579	2.02631578947368	2.76315789473684	35.4956926498476	10.1262248719808	2.20520846553125	-2.17425367226685	2.34755483807758	-2.17613095720746	6.3058931962309	-0.111416072285503	1.457887355417	1563.80127568128	26.4845524163796	19.9491884469347	20.7051173929532	18.4786981836853	11.7277652643909	12.1057297374002	8.5015259496031	8.90872607634371	5.82536661810077	6.11501307976533	3.88978343877572	4.07032606900447	-4.52	571977277.999141	25.1430712473903	11.2538901267587	5.88752627354377	222.240372992263	20.1073031156128	29.8158819146777	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	5.26189155473849	0	23.7336740271557	48.0376740093005	29.6368192873699	41.0731570395563	18.6586781393467	51.6796999857011	5.26189155473849	9.96795704189442	0	12.5247880106743	23.8473411370385	88.9674009359342	0	11.8187331460762	15.3704401618127	21.583050374877	5.74951183328391	11.6009398902325	35.1928670880201	9.53140013787187	17.1483337085767	17.54772460632	67.0006437977529	5.02263331374133	16.9789450389149	0	109.16	5.8172208410459	9.18495223174664	0	17.0337794308411	52.6222875132899	11.984273114623	24.5360743185216	48.5405895860652	0	26.6707555626993	26.3365573525711	25.1999599989794	5.92899772267894	21.5430063482867	15.5462237531434	2.85227257398013	-0.014759490973424	16.6495732240327	5.02125229889271	1.05125134875722	0	0.142857142857143	38	2	8	0	1	1	3	1	4	7	2	10	7	0	1	1	5	5.85718	142.9034	4.43711261870612
CHEMBL4072028	N#Cc1ccc(/C=N/NC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1	13.6163334902368	-0.607924053459767	13.6163334902368	0.033871700139642	0.210094909471914	545.962	524.794	545.137843432	196	0	0.339229105006425	-0.485666930960805	0.485666930960805	0.339229105006425	1.20512820512821	2.05128205128205	2.79487179487179	35.4956927111187	10.146958192591	2.20744848164448	-2.17576801829949	2.3464324284267	-2.25030406669555	6.30587280040955	0.141656614295948	1.40366548145961	1585.35875807746	27.1916591975661	20.319051773245	21.0749807192635	18.9786981836853	11.8375624839599	12.2155269569692	8.50306828001272	8.91026840675332	5.76825558558137	6.05790204724593	3.83413137375034	4.01467400397908	-4.79	922993851.123528	25.8426324015117	11.7244238617024	6.3793207869641	226.980354599754	20.1073031156128	29.8158819146777	0	0	0	6.03111451233807	0	24.5787006707514	10.3632990804782	0	23.7336740271557	41.9616539024667	23.560799180536	47.2877576190916	18.6586781393467	51.9422152413891	5.26189155473849	15.3937484390048	5.10140752573972	12.5247880106743	23.8473411370385	82.8913808291003	0	11.8187331460762	20.7962315589231	26.3775875589488	5.74951183328391	11.6009398902325	41.5314024505419	4.73686295380005	17.1483337085767	17.54772460632	66.0260312166588	5.02263331374133	10.9029249320811	0	133.55	11.848335353384	9.18495223174664	0	11.1265997014896	64.6065606279129	0	30.7410218596847	36.3982024107697	6.06922131279227	31.1287331727572	26.3365573525711	25.1584888601529	5.92370299115073	21.3745212754732	19.2922872248563	5.08487093334067	0.283521451215711	15.7733287853739	3.37069888233322	1.01635737388114	0	0.148148148148148	39	3	10	0	1	1	3	1	4	8	3	12	7	0	1	1	5	5.36088	144.9881	4.5508302678348
CHEMBL4293664	N#Cc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1	14.4747188629834	-0.639461299952684	14.4747188629834	0.012495313195169	0.328835302725687	414.4	399.28	414.12405194	152	0	0.339120830731829	-0.453453113183101	0.453453113183101	0.339120830731829	1.16129032258065	2	2.7741935483871	19.1422613740972	10.1558099807744	2.10510837532266	-2.09574708260133	2.30494979374274	-2.23752516528109	5.9015406316318	0.252314574166741	1.37141141872571	1307.83291342688	21.631181265251	15.9643050707123	15.9643050707123	15.1185248383792	9.11934112674909	9.11934112674909	6.35424238907114	6.35424238907114	4.24933787314746	4.24933787314746	2.77257056738664	2.77257056738664	-4.71	16488900.3629676	19.5997034971624	8.75213671811143	4.65423302118634	175.549256095768	15.0376300787536	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	10.3632990804782	0	12.1327341369232	41.9616539024667	24.1474404863713	23.2334975984894	13.9218151855467	28.9665028017895	5.26189155473849	15.3937484390048	5.10140752573972	0	5.31678860400633	83.9351145838205	0	17.5682449793601	15.4794429549168	14.8723385064302	11.4990236665678	0	22.2136721337678	0	17.1483337085767	11.126902983394	72.0923982851204	0	11.0334014352325	0	115.19	11.848335353384	9.18495223174664	0	11.4368981079675	22.5235920374456	11.4525912829264	18.3473347164585	48.7918895539958	6.06922131279227	25.8119445687509	9.99875450853854	20.1388649090437	0	19.0799770384657	15.8013664082252	4.39153283234582	-0.167945613439187	15.5520293413649	4.70417508399381	0	0	0	31	3	8	0	0	0	2	2	4	5	3	9	5	0	0	0	4	4.52158	113.4731	5.04431224968649
CHEMBL4281661	N#Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccccc32)cc1	12.6294324403782	-1.12444022310996	12.6294324403782	0.211484614738583	0.486058247904908	434.502	420.39	434.050732308	148	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.23333333333333	1.96666666666667	2.66666666666667	32.1811991765806	10.1346868752141	2.33399436712481	-2.10022164790522	2.32591574553653	-2.32783275182446	8.26385639118999	-0.139804857619781	1.73849128847063	1255.487267164	21.2503478976975	15.479427124435	17.1124202862904	14.4567287958307	8.87510516480488	10.0998500361965	6.51518258006607	8.19094816926223	4.53495806520706	5.91273632630248	3.12656653785252	4.35098517677276	-3.48	8052682.1158075	19.819931698504	8.10109692636246	3.82885796045786	180.784626051837	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	5.26189155473849	0	48.2452266662842	29.8289197655434	12.6207765127465	27.5712107536118	14.6956017629844	57.2861990373665	5.26189155473849	14.450987899589	0	6.54475640591258	6.54475640591258	70.3873805429769	0	6.06922131279227	0	0	0	23.9797583924378	42.2992908032047	16.1338307740562	11.3311128675308	16.9513074813939	53.4360730615829	0	17.1094215420664	0	99.22	18.4212414232159	9.58907436814364	0	4.32053408555897	22.8377489094995	33.2586476071711	0	18.2087542437571	40.965302058561	11.0531998337395	22.5862923926259	2.18416082411122	6.23003185189322	29.6868811906854	18.0013668007833	3.23086135503839	-0.998732871949412	16.9968382898074	1.64364906147644	0.024943498154072	0	0.095238095238095	30	1	7	0	1	1	2	1	3	7	1	9	5	0	1	1	4	3.24208	117.5068	4.84103473961659
CHEMBL1689742	N#Cc1ccc(Cn2cncc2CN2CCC(c3ccccc3)N(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1	14.5881075210421	-0.114420107888709	14.5881075210421	0.114420107888709	0.402047388316141	533.72	494.408	533.315460868	206	0	0.228877695520968	-0.333843790205997	0.333843790205997	0.228877695520968	0.9	1.6	2.275	16.15504965753	9.4894046544345	2.55847338976644	-2.56687943002087	2.60599773200589	-2.55071286091058	5.83587140762003	-0.159758425429445	1.09887501155421	1352.40594868816	27.1058727599392	23.2898516800466	23.2898516800466	19.5815812421446	15.1485298619182	15.1485298619182	13.0093431658023	13.0093431658023	10.3093196130324	10.3093196130324	8.81036959504836	8.81036959504836	-3.43	2405445215.58744	25.5320326045912	10.5190907391121	4.85598027101537	237.168716101519	9.46700937864183	0	0	5.90717972935151	0	0	9.6944469149223	4.98397852094721	5.26189155473849	0	42.4645694792313	85.9591066192835	38.9206256011759	35.110752172647	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	23.168708607881	64.0771050014552	19.6342692177377	89.5057497324716	0	6.06922131279227	0	0	0	0	44.8923465775288	17.884049995897	34.4998214754117	73.3718746595695	67.1214672625321	0	0	0	65.16	0	4.79453718407182	0	11.4568312985447	11.4706312210485	81.7242381514481	30.5198443553235	0	36.7896319202241	55.7519542855398	5.26189155473849	2.20764633554677	0	23.8714633364785	9.11386231829182	4.17739224467431	2.75823411940934	20.8620459121067	12.2643270527448	4.16169534741435	0	0.5	40	0	6	4	1	5	2	1	3	5	0	6	6	4	1	5	8	5.79508000000001	153.881	4.38721614328026
CHEMBL1689738	N#Cc1ccc(Cn2cncc2CN2CCC(c3ccccc3)N(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1	13.7407218445493	-0.089604187098775	13.7407218445493	0.065736763997844	0.290104297791172	544.486	517.27	543.159265844	192	0	0.255427984138132	-0.330227591179161	0.330227591179161	0.255427984138132	0.973684210526316	1.76315789473684	2.5	35.4968372402138	10.0084077528688	2.30534451055902	-2.30261168007742	2.30998995242778	-2.36916793680395	6.36303112113928	0.068475274164972	1.34656646950922	1445.75707294718	26.4845524163796	20.8031399389458	22.3149978309827	18.5123716884966	12.5296334206854	13.2855623667039	9.43562587447265	10.2792617816852	6.97894576990508	7.52675188118112	4.95079116795542	5.44011864701445	-3.63	526320118.899037	25.9961088672772	11.8283165727754	5.91745138489276	232.200415077968	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	65.6664492596963	47.879559948628	43.9432589149173	40.2818465086885	4.79453718407182	29.1090595098165	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	123.313569057036	0	6.06922131279227	0	0	0	23.201879780465	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	85.320568467917	10.0452666274827	0	0	65.16	0	4.79453718407182	0	11.9490205584995	34.2616824227018	42.8759218189062	0	18.1991012053848	59.8886428564594	32.6529433493045	28.4637713352035	2.13626587749867	12.5208153443958	22.4547658403622	9.92945934176566	4.43678824248767	-0.089604187098775	24.9242737725615	4.54249951878998	3.53362513812621	0	0.233333333333333	38	0	6	0	1	1	3	1	4	5	0	8	6	0	1	1	5	6.19928000000001	149.0615	4.11918640771921
CHEMBL1689740	N#Cc1ccc(Cn2cncc2CN2CCC(c3ccccc3)N(C(=O)c3cccc4ccccc34)CC2)cc1	14.1501020410724	0.001136976238992	14.1501020410724	0.001136976238992	0.270918541454786	525.656	494.408	525.252860612	198	0	0.254542955700932	-0.330254636437827	0.330254636437827	0.254542955700932	0.85	1.625	2.45	16.1533732482149	9.98905814759357	2.30282400035521	-2.30376326021652	2.30508583762628	-2.36872674729442	6.06728428492871	0.068661443453493	1.23768901683664	1646.41130328846	27.3129795411257	22.3566120696858	22.3566120696858	19.6910044834506	13.7350022810095	13.7350022810095	10.3381666579841	10.3381666579841	7.83744995033361	7.83744995033361	5.69977348097197	5.69977348097197	-4.73	2317508939.55173	25.5429121267304	11.5655246864882	5.37705161968229	234.27554715594	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	78.8627718900009	46.5192742406344	44.4840770928729	29.6957617032502	4.79453718407182	16.6796281582811	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	137.5337707034	0	6.06922131279227	0	0	0	0	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	109.586036741763	0	10.7724484289296	0	65.16	0	4.79453718407182	0	11.9490205584995	18.6529643035221	53.6483702478358	5.563451491697	0	73.1878343309937	61.8183213540015	5.26189155473849	2.16664486460843	0	23.0885470014862	11.1702469987217	4.8528518441941	0.081815565987644	34.3933800330084	4.65376879112966	3.75941156753053	0	0.205882352941176	40	0	6	0	1	1	4	1	5	5	0	6	6	0	1	1	6	6.04568000000001	156.5475	4.30102999566398
CHEMBL1689718	N#Cc1ccc(Cn2cncc2CN2CCC(c3ccccc3)N(C(=O)c3ccccc3)CC2)cc1	13.5361167803014	0.034690453185326	13.5361167803014	0.034690453185326	0.398215468614474	475.596	446.364	475.237210548	180	0	0.253910881392711	-0.330273846176936	0.330273846176936	0.253910881392711	0.888888888888889	1.61111111111111	2.33333333333333	16.1533304528981	10.0089192014951	2.29484047241153	-2.29970346395646	2.28741927548907	-2.36734960629323	5.94088396032603	0.068456347720946	1.32533624068929	1325.28411531211	24.7440654403734	20.2019115313066	20.2019115313066	17.7078412358562	12.3243186784866	12.3243186784866	9.17748305546117	9.17748305546117	6.83814505557689	6.83814505557689	4.87970947344574	4.87970947344574	-4.21	262421868.663492	23.5280811244007	11.0221531916274	5.37307082381158	211.593882624205	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	60.6636706846161	41.8131928801664	44.4840770928729	29.6957617032502	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	125.401036566477	0	6.06922131279227	0	0	0	0	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	97.4533026048402	0	0	0	65.16	0	4.79453718407182	0	11.9490205584995	18.6529643035221	42.8759218189062	5.563451491697	0	90.2204781987674	32.6529433493045	5.26189155473849	2.16055671033846	0	22.3994335790879	9.04836926426444	4.837922532345	0.080704454876534	29.8219279801652	4.65855094189936	3.82586787035644	0	0.233333333333333	36	0	6	0	1	1	3	1	4	5	0	6	6	0	1	1	5	4.89248	139.0415	4.09691001300806
CHEMBL1689739	N#Cc1ccc(Cn2cncc2CN2CCC(c3ccccc3)N(C(=O)c3ccccc3-c3ccccc3)CC2)cc1	14.3302678573989	-0.017510143102572	14.3302678573989	0.017510143102572	0.229838207848235	551.694	518.43	551.268510676	208	0	0.254542952910751	-0.330254636446883	0.330254636446883	0.254542952910751	0.80952380952381	1.52380952380952	2.28571428571429	16.1533921878922	9.96458051175784	2.30703461847802	-2.30678796042271	2.3167733095569	-2.37024457224515	6.00735699834259	0.068535646132726	1.24065392828877	1671.73637548003	28.7271931034988	23.5113126080651	23.5113126080651	20.6910044834506	14.4016689476762	14.4016689476762	10.7230668374439	10.7230668374439	8.05967217255583	8.05967217255583	5.82692209956057	5.82692209956057	-4.99	6376173901.21459	27.193177954762	12.6752377342573	6.02104330575167	246.650976830269	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	90.9955060269242	46.8737287950988	44.4840770928729	29.6957617032502	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	149.666504840323	0	17.1961242961863	0	0	0	0	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	121.718770878687	0	11.126902983394	0	65.16	0	4.79453718407182	0	11.9490205584995	18.6529643035221	59.5662762939972	0	0	85.320568467917	61.8183213540015	5.26189155473849	2.16664486460843	0	23.2782593030735	9.11412811200315	6.82064360626459	0.06575358563995	38.3658977825979	4.64259595162349	3.71274346085566	0	0.194444444444444	42	0	6	0	1	1	4	1	5	5	0	6	7	0	1	1	6	6.55948000000001	164.4775	4.30102999566398
CHEMBL1689736	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1	13.8043731106113	-0.024172446324084	13.8043731106113	0.024172446324084	0.679387795826758	457.622	422.342	457.28416074	178	0	0.228361932135858	-0.340887345052873	0.340887345052873	0.228361932135858	0.970588235294117	1.67647058823529	2.35294117647059	16.1546591132657	9.48996013719533	2.55107416188062	-2.56217724445562	2.60147207894751	-2.54633556967501	5.83042579106121	-0.157096668472014	1.08085189590944	1045.67702455355	23.1227450968138	20.0328568460954	20.0328568460954	16.5984179945502	13.0989517106062	13.0989517106062	11.441393891137	11.441393891137	8.9877256524049	8.9877256524049	7.7727755790422	7.7727755790422	-2.65	95310600.1512921	21.8547632201828	8.85066310135083	4.15477699952753	202.111621895455	9.46700937864183	0	0	5.90717972935151	0	0	9.6944469149223	4.98397852094721	5.26189155473849	0	12.1327341369232	80.3956551275865	45.4653820070885	29.068911343499	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	23.168708607881	58.0352641723072	26.1790256236503	53.6104628984665	0	6.06922131279227	0	0	0	0	51.4371029834413	17.884049995897	34.4998214754117	61.7665823387245	36.7896319202241	0	0	0	65.16	0	4.79453718407182	0	5.41499046939678	11.4706312210485	82.7055430656637	30.5198443553235	0	36.7896319202241	25.4201189432318	5.26189155473849	2.19903664166922	0	22.9227367802633	9.0224753789845	3.02999260107565	2.93010549759024	9.95311736216145	12.5397877534265	5.31941465149583	0	0.607142857142857	34	0	6	4	1	5	1	1	2	5	0	6	5	4	1	5	7	4.05378	129.565	4.67778070526608
CHEMBL1689732	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1	13.2001919566682	0.099369840783983	13.2001919566682	0.099369840783983	0.401161335459076	475.596	446.364	475.237210548	180	0	0.253395438594913	-0.337316869606453	0.337316869606453	0.253395438594913	0.833333333333333	1.58333333333333	2.33333333333333	16.1529561693707	10.0351363329871	2.20919580336135	-2.2233802986792	2.2030939651346	-2.34824717109907	5.94355283579818	0.076073248974827	1.1846403228668	1336.86704348509	24.7440654403734	20.2543177741139	20.2543177741139	17.6910044834506	12.3461077322205	12.3461077322205	9.18688404998547	9.18688404998547	6.73478460774245	6.73478460774245	4.68322053913832	4.68322053913832	-4.21	252878540.519092	23.5280811244007	11.0221531916274	5.53516977399267	211.593882624205	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	54.5973036161545	47.3766443718634	51.0288334987855	23.6539208741023	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	0	19.5103344347512	26.1790256236503	113.771218006318	0	17.1961242961863	0	0	0	0	51.4371029834413	13.0895128118252	11.3311128675308	33.5996412769373	91.3869355363786	0	11.126902983394	0	65.16	0	4.79453718407182	0	5.90717972935151	12.1082078976096	67.0923376141253	0	0	84.1541111303058	32.6529433493045	5.26189155473849	2.15623421786349	0	21.9509638538663	9.01096997118659	5.96387836859861	0.099369840783983	27.9950178136161	4.72583689915337	4.76439570159823	0	0.233333333333333	36	0	6	0	1	1	3	1	4	5	0	6	6	0	1	1	5	4.81818	140.1615	4.30102999566398
CHEMBL1689725	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1	12.9569874341185	-0.056134799343673	12.9569874341185	0.056134799343673	0.554944957506777	468.388	445.204	467.127965716	164	0	0.254911832490381	-0.337270621716466	0.337270621716466	0.254911832490381	1.03125	1.84375	2.59375	35.4968366291966	10.1372014072384	2.22350832700307	-2.22550550521752	2.22813815628021	-2.34991294932931	6.3628622644137	0.076090121639889	1.37817813866677	1136.03649450506	22.5014247532541	17.5461451049946	19.0580029970315	15.5292084409022	10.4800552693735	11.2359842153919	7.86767659980733	8.71131250701992	5.65735180927756	6.2051579205536	3.89805204938053	4.38737952843956	-2.85	20807334.6862833	22.3477293450946	10.1789400779241	5.30644567409962	197.143320871904	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	35.3346139173882	42.3161084569311	50.4880153208299	34.2400056795406	4.79453718407182	29.1090595098165	5.26189155473849	19.3508976304395	0	19.5103344347512	26.1790256236503	87.418282223031	0	6.06922131279227	0	0	0	23.201879780465	51.4371029834413	13.0895128118252	11.3311128675308	33.5996412769373	54.9887331256089	10.0452666274827	0	0	65.16	0	4.79453718407182	0	5.90717972935151	40.8064388286144	37.3124703272092	0	18.1991012053848	41.6895416510745	20.5202092123813	28.4637713352035	2.12765618362112	12.2025299521219	21.5060392841469	9.87379365070665	3.38776243273326	-0.056134799343673	14.7465924058989	4.62041117264905	4.48023860635484	0	0.291666666666667	32	0	6	0	1	1	2	1	3	5	0	8	5	0	1	1	4	4.45798	124.7455	4.58502665202918
CHEMBL1689731	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc4ccccc4c3)CC2)cc1	13.1960704840051	0.109685936358015	13.1960704840051	0.109685936358015	0.455600168715259	449.558	422.342	449.221560484	170	0	0.253417330827687	-0.337316558248389	0.337316558248389	0.253417330827687	0.911764705882353	1.73529411764706	2.55882352941176	16.1529569859579	10.0631979418451	2.21021311838939	-2.22371174927771	2.1828488583826	-2.34833532347344	5.98165718075678	0.076087519218956	1.21692448615575	1334.92778243814	23.3298518780003	19.0996172357346	19.0996172357346	16.6910044834506	11.6794410655539	11.6794410655539	8.80543819421967	8.80543819421967	6.49222764086553	6.49222764086553	4.56971375411331	4.56971375411331	-3.95	90843661.3886353	21.8727060921466	9.89976952337846	4.85034692169035	199.218452949876	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	42.4645694792313	47.022189817399	51.0288334987855	23.6539208741023	4.79453718407182	16.6796281582811	5.26189155473849	19.3508976304395	0	19.5103344347512	26.1790256236503	101.638483869395	0	6.06922131279227	0	0	0	0	51.4371029834413	13.0895128118252	11.3311128675308	33.5996412769373	79.2542013994553	0	10.7724484289296	0	65.16	0	4.79453718407182	0	5.90717972935151	5.563451491697	73.2826394655735	0	0	72.0213769933826	32.6529433493045	5.26189155473849	2.15701665221236	0	21.9511641765135	11.2481904884095	3.71717024504233	0.109685936358015	23.9563843846292	4.7326723083219	4.79438247517977	0	0.25	34	0	6	0	1	1	3	1	4	5	0	6	5	0	1	1	5	4.30438	132.2315	4.32790214206428
CHEMBL1689733	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3cccc(-c4ccccc4)c3)CC2)cc1	13.3359238790668	0.097674881936246	13.3359238790668	0.097674881936246	0.401161335459076	475.596	446.364	475.237210548	180	0	0.253416971690803	-0.337316560667686	0.337316560667686	0.253416971690803	0.861111111111111	1.66666666666667	2.47222222222222	16.152959953015	10.0249076927974	2.21177921672618	-2.22444551352842	2.21240914078329	-2.34854291085452	5.95127620866289	0.076074953181989	1.21106912422217	1354.11704348509	24.7440654403734	20.2543177741139	20.2543177741139	17.6910044834506	12.3461077322205	12.3461077322205	9.19033837367942	9.19033837367942	6.71245550837319	6.71245550837319	4.70975408423352	4.70975408423352	-4.21	251343299.962882	23.5280811244007	11.0221531916274	5.53516977399267	211.593882624205	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	54.5973036161545	47.3766443718634	51.0288334987855	23.6539208741023	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	0	19.5103344347512	26.1790256236503	113.771218006318	0	17.1961242961863	0	0	0	0	51.4371029834413	13.0895128118252	11.3311128675308	33.5996412769373	91.3869355363786	0	11.126902983394	0	65.16	0	4.79453718407182	0	5.90717972935151	12.1082078976096	67.0923376141253	0	0	78.0877440618442	38.7193104177661	5.26189155473849	2.15701665221236	0	22.0993682660197	9.0164198773647	5.87399505290242	0.097674881936246	27.9539578975051	4.72354007691694	4.74469396180918	0	0.233333333333333	36	0	6	0	1	1	3	1	4	5	0	6	6	0	1	1	5	4.81818	140.1615	4.35654732351381
CHEMBL1689730	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3cccc4ccccc34)CC2)cc1	13.3663676306415	0.115284953742746	13.3663676306415	0.115284953742746	0.455600168715259	449.558	422.342	449.221560484	170	0	0.25402679534513	-0.337297665662216	0.337297665662216	0.25402679534513	0.911764705882353	1.73529411764706	2.58823529411765	16.1529901833217	10.034532289684	2.21923926880076	-2.22704490964989	2.20921127809102	-2.34947291993216	6.06541702268368	0.076269099521523	1.23954597643707	1329.67778243814	23.3298518780003	19.0996172357346	19.0996172357346	16.7078412358562	11.6854241296976	11.6854241296976	8.77021738331881	8.77021738331881	6.51585598970608	6.51585598970608	4.64703436239708	4.64703436239708	-3.95	92123457.7042153	21.8727060921466	9.89976952337846	4.70458977754678	199.218452949876	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	48.5309365476929	40.9558227489374	51.0288334987855	23.6539208741023	4.79453718407182	16.6796281582811	5.26189155473849	19.3508976304395	0	19.5103344347512	26.1790256236503	101.638483869395	0	6.06922131279227	0	0	0	0	51.4371029834413	13.0895128118252	11.3311128675308	33.5996412769373	79.2542013994553	0	10.7724484289296	0	65.16	0	4.79453718407182	0	5.90717972935151	12.1082078976096	66.7378830596609	0	0	72.0213769933826	32.6529433493045	5.26189155473849	2.15803517073088	0	22.1398204452709	11.117681550974	3.74350131298732	0.115284953742746	23.8809612908877	4.73168044498873	4.77970149708443	0	0.25	34	0	6	0	1	1	3	1	4	5	0	6	5	0	1	1	5	4.30438	132.2315	4.18708664335714
CHEMBL1689734	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3-c3ccccc3)CC2)cc1	13.5465334469681	0.099222973395052	13.5465334469681	0.099222973395052	0.401161335459076	475.596	446.364	475.237210548	180	0	0.254026792554959	-0.33729766567127	0.33729766567127	0.254026792554959	0.861111111111111	1.63888888888889	2.44444444444444	16.1530089371895	9.98605681835624	2.22741716325085	-2.23141258532935	2.24876330346608	-2.35105711593585	6.00467165452855	0.076148022220848	1.23960216841883	1354.11704348509	24.7440654403734	20.2543177741139	20.2543177741139	17.7078412358562	12.3520907963642	12.3520907963642	9.15511756277856	9.15511756277856	6.7380782119283	6.7380782119283	4.77418298098568	4.77418298098568	-4.21	254280541.238997	23.5280811244007	11.0221531916274	5.37307082381158	211.593882624205	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	60.6636706846161	41.3102773034018	51.0288334987855	23.6539208741023	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	0	19.5103344347512	26.1790256236503	113.771218006318	0	17.1961242961863	0	0	0	0	51.4371029834413	13.0895128118252	11.3311128675308	33.5996412769373	91.3869355363786	0	11.126902983394	0	65.16	0	4.79453718407182	0	5.90717972935151	12.1082078976096	67.0923376141253	0	0	84.1541111303058	32.6529433493045	5.26189155473849	2.15803517073088	0	22.3295327468582	9.02274117269584	5.75756312628817	0.099222973395052	27.8600158203126	4.72050760548256	4.71904805090338	0	0.233333333333333	36	0	6	0	1	1	3	1	4	5	0	6	6	0	1	1	5	4.81818	140.1615	4.4089353929735
CHEMBL1689722	N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3Cl)CC2)cc1	12.8887712587594	-0.001566898109105	12.8887712587594	0.001566898109105	0.613404785634291	433.943	409.751	433.166938068	158	0	0.254910044443594	-0.337270633731566	0.337270633731566	0.254910044443594	1.03225806451613	1.83870967741935	2.61290322580645	35.4956921598801	10.1372016338001	2.21960039801186	-2.22480855449451	2.18638809603173	-2.34976526055207	6.33346568049766	0.076089212568094	1.37717595436965	1085.84915647604	21.631181265251	17.245530901175	18.0014598471934	15.1353615907848	10.3803894303459	10.7583539033551	7.72335465506701	8.13055478180762	5.60007690315358	5.92966512419362	3.86978249431947	4.08634942012662	-3.14	14835550.3603865	21.105774091511	9.77819549874152	5.13445729735387	186.840054645022	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	35.8664081640789	36.2497413884695	45.4653820070885	34.2400056795406	4.79453718407182	17.508119619584	5.26189155473849	19.3508976304395	0	19.5103344347512	26.1790256236503	88.4620159777513	0	6.06922131279227	0	0	0	11.6009398902325	51.4371029834413	13.0895128118252	11.3311128675308	33.5996412769373	61.0551001940705	5.02263331374133	0	0	65.16	0	4.79453718407182	0	5.90717972935151	29.2390491089605	43.8572267331218	0	12.1327341369232	53.8222757879978	20.5202092123813	16.862831444971	2.13783315052886	6.21996655452902	21.4923401821816	9.4642502424139	3.49448206122296	-0.001566898109105	17.0105419003102	4.66641433433572	4.62684958369796	0	0.291666666666667	31	0	6	0	1	1	2	1	3	5	0	7	5	0	1	1	4	3.80458	119.7355	4.15490195998574
CHEMBL1689748	N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CCC2c2ccccc2)cc1	14.2475530677794	-0.077502236573517	14.2475530677794	0.077502236573517	0.402047388316142	533.72	494.408	533.315460868	206	0	0.228362293233047	-0.340863486221244	0.340863486221244	0.228362293233047	0.9	1.6	2.275	16.1546796467484	9.48994605277823	2.55284230588714	-2.56219123502997	2.60252871772812	-2.54633601453035	5.83078011423467	-0.157104608444303	1.10705582015934	1352.40594868816	27.1058727599392	23.2898516800466	23.2898516800466	19.5815812421446	15.1485298619182	15.1485298619182	12.9973249920222	12.9973249920222	10.3333948592131	10.3333948592131	8.84214049650329	8.84214049650329	-3.43	2416721351.15109	25.5320326045912	10.5190907391121	4.85598027101537	237.168716101519	9.46700937864183	0	0	5.90717972935151	0	0	9.6944469149223	4.98397852094721	5.26189155473849	0	42.4645694792313	85.9591066192835	44.9624664303239	29.068911343499	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	23.168708607881	64.0771050014552	19.6342692177377	89.5057497324716	0	6.06922131279227	0	0	0	0	44.8923465775288	17.884049995897	34.4998214754117	73.3718746595695	67.1214672625321	0	0	0	65.16	0	4.79453718407182	0	11.4568312985447	11.4706312210485	81.7242381514481	30.5198443553235	0	36.7896319202241	55.7519542855398	5.26189155473849	2.21496256759514	0	23.5661523131431	9.1412706941191	4.25074102558212	2.81715490993502	21.0776049693781	12.3435335178086	4.00524666910545	0	0.5	40	0	6	4	1	5	2	1	3	5	0	6	6	4	1	5	8	5.79508000000001	153.881	4.49485002168009
CHEMBL1689747	N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C3CCCCC3)CCC2c2ccccc2)cc1	13.3489882529645	0.216971189737555	13.3489882529645	0.216971189737555	0.48788342966857	481.644	446.364	481.28416074	186	0	0.225223760105164	-0.341105725834701	0.341105725834701	0.225223760105164	0.916666666666667	1.69444444444444	2.44444444444444	16.1535883793773	9.87946820382216	2.31080895610509	-2.29849735309514	2.30779476851641	-2.39242534272336	5.78556455101373	-0.135974332230039	1.33258245803389	1174.05325292662	24.7440654403734	20.9280443604808	20.9280443604808	17.7078412358562	13.2688067914862	13.2688067914862	10.1674584475052	10.1674584475052	7.82035352918845	7.82035352918845	5.759187578083	5.759187578083	-3.43	263751491.009925	24.2726392721986	11.5366456147203	5.6849910963673	213.720609950991	9.46700937864183	0	0	5.90717972935151	0	0	9.6944469149223	4.98397852094721	5.26189155473849	0	61.7270343480093	42.5221019890953	50.8803724764853	23.6539208741023	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	5.91790604616139	57.6562833785292	19.6342692177377	89.5057497324716	0	6.06922131279227	0	0	0	0	44.8923465775288	17.884049995897	17.2490189136922	66.9510530366435	67.1214672625321	0	0	0	65.16	0	4.79453718407182	0	11.9597468753094	11.4706312210485	63.2436263848864	24.825916360475	0	36.7896319202241	55.7519542855398	5.26189155473849	2.19372485375642	0	22.4739404901044	9.08501139234184	4.28717839900113	0.586618808299316	20.9012201082027	10.530970213933	3.94133573436118	0	0.433333333333333	36	0	6	1	1	2	2	1	3	5	0	6	6	1	1	2	5	5.15898000000001	139.851	4.74472749489669
CHEMBL1689744	N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CCC2c2ccccc2)cc1	13.4001673912865	-0.077605467857993	13.4001673912865	0.077605467857993	0.290104297791172	544.486	517.27	543.159265844	192	0	0.254912193834033	-0.337246761503454	0.337246761503454	0.254912193834033	0.973684210526316	1.76315789473684	2.5	35.4968372402006	10.0167446625878	2.28908537855456	-2.29713057396932	2.29961192597797	-2.3535875545209	6.36291065148697	0.076083214750547	1.36968718284141	1445.75707294718	26.4845524163796	20.8031399389458	22.3149978309827	18.5123716884965	12.5296334206854	13.2855623667039	9.42360770069257	10.2672436079052	7.00302101608572	7.55082712736176	4.96741696684163	5.45674444590065	-3.63	529132778.224281	25.9961088672772	11.8283165727754	5.91745138489276	232.200415077968	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	65.6664492596963	47.879559948628	49.9850997440652	34.2400056795406	4.79453718407182	29.1090595098165	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	123.313569057036	0	6.06922131279227	0	0	0	23.201879780465	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	85.320568467917	10.0452666274827	0	0	65.16	0	4.79453718407182	0	11.9490205584995	53.8959516404395	17.6782011094715	5.563451491697	18.1991012053848	47.7559087195361	44.7856774862278	28.4637713352035	2.14358210954705	12.4140337728681	22.1494548170267	9.96828434118531	4.54700911138613	-0.077605467857993	25.4059465205749	4.5545287085523	3.28365497560635	0	0.233333333333333	38	0	6	0	1	1	3	1	4	5	0	8	6	0	1	1	5	6.19928000000001	149.0615	4.42021640338319
CHEMBL1689746	N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)c3cccc4ccccc34)CCC2c2ccccc2)cc1	13.8095475878096	0.093814285228427	13.8095475878096	0.093814285228427	0.270918541454786	525.656	494.408	525.252860612	198	0	0.254027156689849	-0.337273805447102	0.337273805447102	0.254027156689849	0.85	1.625	2.45	16.1530098457064	10.0119807952709	2.287390042509	-2.2971419497852	2.29697483425663	-2.35320631988805	6.06558093613332	0.076262121435564	1.24727214652932	1646.41130328846	27.3129795411257	22.3566120696858	22.3566120696858	19.6910044834506	13.7350022810095	13.7350022810095	10.326148484204	10.326148484204	7.86152519651425	7.86152519651425	5.71639927985817	5.71639927985817	-4.73	2329561977.67254	25.5429121267304	11.5655246864882	5.37705161968229	234.27554715594	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	78.8627718900009	46.5192742406344	50.5259179220209	23.6539208741023	4.79453718407182	16.6796281582811	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	137.5337707034	0	6.06922131279227	0	0	0	0	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	109.586036741763	0	10.7724484289296	0	65.16	0	4.79453718407182	0	11.9490205584995	25.1977207094347	47.1036138419232	5.563451491697	0	78.0877440618442	56.918411623151	5.26189155473849	2.1739610966568	0	22.7832359781507	11.2103393296865	4.9403735173802	0.093814285228427	34.7588712625419	4.66579798089198	3.54027321613017	0	0.205882352941176	40	0	6	0	1	1	4	1	5	5	0	6	6	0	1	1	6	6.04568000000001	156.5475	4.11350927482752
CHEMBL1689743	N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)c3ccccc3)CCC2c2ccccc2)cc1	13.1955623270386	0.092703174117316	13.1955623270386	0.092703174117316	0.398215468614474	475.596	446.364	475.237210548	180	0	0.253395076197029	-0.337293014245778	0.337293014245778	0.253395076197029	0.888888888888889	1.61111111111111	2.33333333333333	16.1529674168818	10.01680067133	2.28156528059408	-2.29710551130646	2.28837687149207	-2.35197787026286	5.93738377926928	0.076064920803602	1.36197699601885	1325.28411531211	24.7440654403734	20.2019115313066	20.2019115313066	17.7078412358562	12.3243186784866	12.3243186784866	9.16546488168109	9.16546488168109	6.86222030175753	6.86222030175753	4.89745740963201	4.89745740963201	-4.21	263751491.009925	23.5280811244007	11.0221531916274	5.37307082381158	211.593882624205	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	60.6636706846161	41.8131928801664	50.5259179220209	23.6539208741023	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	125.401036566477	0	6.06922131279227	0	0	0	0	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	97.4533026048402	0	0	0	65.16	0	4.79453718407182	0	11.9490205584995	25.1977207094347	36.3311654129936	5.563451491697	0	78.0877440618442	44.7856774862278	5.26189155473849	2.16787294238683	0	22.0941225557524	9.07577764009172	4.92438472605622	0.092703174117316	30.19479280934	4.67058013166169	3.6130993539271	0	0.233333333333333	36	0	6	0	1	1	3	1	4	5	0	6	6	0	1	1	5	4.89248	139.0415	4.48148606012211
CHEMBL1689745	N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)c3ccccc3-c3ccccc3)CCC2c2ccccc2)cc1	13.9897134041361	0.077752304880732	13.9897134041361	0.077752304880732	0.229838207848235	551.694	518.43	551.268510676	208	0	0.254027153899678	-0.337273805456156	0.337273805456156	0.254027153899678	0.80952380952381	1.52380952380952	2.28571428571429	16.153028642865	9.98319161093013	2.29065267441979	-2.29717359505724	2.30453310130088	-2.35456909798061	6.00487324223727	0.076141094269032	1.24265680437221	1671.73637548003	28.7271931034988	23.5113126080651	23.5113126080651	20.6910044834506	14.4016689476762	14.4016689476762	10.7110486636638	10.7110486636638	8.08374741873647	8.08374741873647	5.84354789844677	5.84354789844677	-4.99	6408877482.40554	27.193177954762	12.6752377342573	6.02104330575167	246.650976830269	9.46700937864183	0	0	0	5.90717972935151	0	9.6944469149223	4.98397852094721	5.26189155473849	0	90.9955060269242	46.8737287950988	50.5259179220209	23.6539208741023	4.79453718407182	5.90717972935151	5.26189155473849	19.3508976304395	0	25.5521752638991	19.6342692177377	149.666504840323	0	17.1961242961863	0	0	0	0	44.8923465775288	13.0895128118252	11.3311128675308	45.2049335977822	121.718770878687	0	11.126902983394	0	65.16	0	4.79453718407182	0	11.9490205584995	25.1977207094347	47.4580683963876	5.563451491697	0	90.2204781987674	56.918411623151	5.26189155473849	2.1739610966568	0	22.972948279738	9.14153648783044	6.92322815850752	0.077752304880732	38.7338631963133	4.65462514138581	3.48875200135409	0	0.194444444444444	42	0	6	0	1	1	4	1	5	5	0	6	7	0	1	1	6	6.55948000000001	164.4775	4.30102999566398
CHEMBL2235014	N#Cc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1	12.2558297030515	-4.77735573661551	12.2558297030515	0.217873782228941	0.690941694427395	378.335	369.263	378.039831188	132	0	0.572597122844211	-0.40574333348892	0.572597122844211	0.40574333348892	1.15384615384615	1.88461538461538	2.53846153846154	32.133549118468	10.200934811978	2.30767148152843	-2.07277687338921	2.31188142480026	-2.18656400047571	7.21917160855707	-0.274145348458428	1.69405639217371	993.382882305148	18.7338400397525	12.7945173657466	13.6110139466743	12.3198130026523	7.06778890568194	7.88428548660967	4.96462966989083	5.9952785518172	3.0858126016388	4.01941348883255	2.04309016144606	2.9324489058865	-3.32	683884.31547936	17.501339728755	6.89130850801949	4.39695378699311	148.388977038858	10.0536515578064	5.74951183328391	5.13155847983933	0	0	12.3934733713685	5.31678860400633	9.77851570501903	5.26189155473849	13.1712451430245	11.3367858779347	36.3982024107697	11.7537533431452	21.8492934385746	22.7026452808963	38.4034657788811	5.26189155473849	4.98397852094721	0	6.36235885903038	10.6335772080127	48.0280209709283	0	11.8187331460762	15.3704401618127	28.7847270816192	5.74951183328391	11.3367858779347	17.3774518923157	0	11.3311128675308	5.563451491697	42.4645694792313	0	10.2166206340854	0	87.04	12.3934733713685	17.9657823270963	0	10.8810703131232	21.4674584004659	17.4031529463964	12.1327341369232	24.2654682738464	6.06922131279227	20.3544186827599	5.26189155473849	41.0527401438698	1.00893990626043	16.0996979663588	14.0139600692858	1.36174380524447	-0.359042507435676	11.3493163530319	-4.77735573661551	0	0	0.0625	26	2	6	0	0	0	2	1	3	5	2	10	3	0	0	0	3	4.71058	90.1014	5.87000092804258
CHEMBL4520075	N#Cc1cccc(Nc2ncnc3cc(NC(=O)/C=C/c4ccccc4)sc23)c1	12.2355490718461	-0.217963973723353	12.2355490718461	0.217963973723353	0.464650019136986	397.463	382.343	397.0997311	140	0	0.248485445969395	-0.338894432043216	0.338894432043216	0.248485445969395	1.06896551724138	1.93103448275862	2.75862068965517	32.1335426297908	10.1875731244628	2.10498361089751	-2.05599243039266	2.33523183441526	-2.05433947641858	7.23036100364932	-0.111373764412182	1.53315200464263	1241.04008672992	20.0538309960614	15.1636908668927	15.9801874478205	14.2078412358562	8.76967528772152	9.58617186864924	6.09816640536346	7.15036524668671	4.03874228726699	5.08518022677515	2.70740954429657	3.66611132412124	-4.02	6690687.2761926	18.3482805189656	8.33423146574225	4.45763898210992	170.730906869795	10.6335772080127	6.32732007476454	5.81786277783503	5.90717972935151	0	0	4.79453718407182	9.96795704189442	5.26189155473849	11.3367858779347	36.3982024107697	35.9049398723773	11.7634063815174	26.8503754152625	4.79453718407182	50.0429373774119	5.26189155473849	9.96795704189442	0	0	10.6335772080127	84.1939138496085	0	6.06922131279227	10.6335772080127	16.5063310292065	0	11.3367858779347	15.8751367712459	4.79453718407182	11.3311128675308	11.126902983394	73.0670108662145	0	16.2926407409192	0	90.7	0	4.79453718407182	0	5.90717972935151	16.3823962462199	21.4674584004659	23.7401260595332	24.2751213122187	42.4645694792313	26.6707555626993	5.26189155473849	0.816851555564579	1.38475552721088	20.8166715591235	15.8158883309873	3.000634325009	0.402791973972529	20.7048539665604	4.7242194282384	0	0	0	29	2	6	0	0	0	2	2	4	6	2	7	5	0	0	0	4	4.95848	115.9604	6.26760624017703
CHEMBL3322104	N#Cc1ccccc1-c1cc(COc2ccc3oc(=O)ccc3c2)on1	11.2067117945217	-0.390733308656323	11.2067117945217	0.184532864071555	0.521662824789225	344.326	332.23	344.079706864	126	0	0.335690368999634	-0.485523312383199	0.485523312383199	0.335690368999634	1.07692307692308	1.96153846153846	2.84615384615385	16.5102427404623	10.0583178542019	2.10748191016719	-2.04004797231603	2.24236268981792	-1.9588188954599	5.77426743166358	0.249569017433095	1.52279776611248	1184.10847947015	17.9325106525018	13.5080298259382	13.5080298259382	12.7246779882618	7.84605504529756	7.84605504529756	5.57859072110173	5.57859072110173	3.85429355426705	3.85429355426705	2.60610841900086	2.60610841900086	-3.85	1621186.33539779	15.6645706279223	6.57118765172776	3.0589019951588	147.394937677974	13.6771088278267	23.6333419342875	5.76024741887444	0	0	5.62558631907799	0	4.79453718407182	5.26189155473849	0	23.3557644625103	30.331835342308	23.082409843085	11.6326728044893	13.6771088278267	10.969244356107	5.26189155473849	5.15666325712545	0	6.60688196451292	0	82.4074930983374	0	23.0761126326216	10.362449272878	0	5.74951183328391	0	5.15666325712545	6.60688196451292	11.3311128675308	11.3236989105714	74.3984537427146	0	22.2266238426525	0	89.26	5.62558631907799	10.0564287388103	0	6.60688196451292	33.913610372043	5.3862242144648	6.06636706846161	42.4645694792313	12.1327341369232	11.2258845699177	13.6771088278267	16.1044493655618	0	11.2067117945217	13.9600602682657	1.93887091993992	1.14736796107332	19.2913401598993	0	0.184532864071555	0	0.05	26	0	6	0	0	0	2	2	4	6	0	6	4	0	0	0	4	3.89868	93.47	4.86646109162978
CHEMBL2336673	N#Cc1ccccc1N1CCN(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1	13.2510441831281	-0.142803313761036	13.2510441831281	0.127757200385752	0.454857209042213	447.498	426.33	447.169524912	166	0	0.196191990099427	-0.367897567044287	0.367897567044287	0.196191990099427	0.852941176470588	1.55882352941176	2.32352941176471	16.1443045302249	9.83322196187005	2.31651434146322	-2.35596366445502	2.31593384756526	-2.45868262317846	6.31107083062867	0.097998232637682	1.24067566989415	1505.23159156231	23.233475560823	18.4143875607566	18.4143875607566	16.6353615907848	11.3027518430435	11.3027518430435	8.66172681580968	8.66172681580968	6.70690558138104	6.70690558138104	4.99046522476903	4.99046522476903	-4.28	121748959.897299	20.335658646393	7.93999235518017	3.19371356335514	195.799230295398	9.88388825179769	11.8936258107922	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	5.26189155473849	0	36.3982024107697	24.2654682738464	42.8693800987413	34.3924470992226	9.58907436814364	28.287277602646	5.26189155473849	14.8678667727449	0	6.54475640591258	31.0789353545008	94.3053326411011	0	6.06922131279227	4.89990973085048	5.68738627468356	0	0	52.6133822891251	6.54475640591258	11.3311128675308	43.2307363246285	60.6636706846161	0	11.0334014352325	0	93.09	0	14.8509659228821	0	11.5664898927299	45.3954152996301	37.6908163963338	0	30.331835342308	30.331835342308	20.8530192954404	4.98397852094721	0	0	38.8402132918938	9.39407524000604	4.72359122354566	0.501090038049399	20.4522290923019	0	3.92213444753658	0	0.185185185185185	34	1	7	1	1	2	3	1	4	6	1	7	3	0	1	1	6	3.53218	128.0477	4.53760200210104
CHEMBL3787196	NC(=O)C1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)CC1	13.370837593927	-0.465662319259347	13.370837593927	0.132446171709895	0.591456837952411	458.518	432.31	458.195405312	174	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.02941176470588	1.73529411764706	2.47058823529412	16.3927151662464	9.96019771653855	2.35150786244677	-2.31244096165735	2.3267588546482	-2.43498403046549	6.04144078460477	-0.134305829089752	1.42306376846268	1309.13008954118	23.6561252916334	18.7228281349397	18.7228281349397	16.4912036384414	11.4879777067221	11.4879777067221	8.85375637311831	8.85375637311831	6.65137381133141	6.65137381133141	4.74026617272939	4.74026617272939	-3.78	83482868.4644454	22.0340775078983	9.22658131699614	4.36385248395858	196.187262476255	10.1508184142155	5.58302014164224	0	5.90717972935151	5.90717972935151	5.62558631907799	14.4889840989941	9.80344970802635	5.10140752573972	0	48.5309365476929	43.6273416862974	17.7249518835522	23.8617337295282	14.006225305197	28.4952888175808	0	9.90882225480501	16.7529810490633	25.304305697926	19.6342692177377	82.2106971711599	0	0	11.3592537962402	0	0	0	47.0691359340165	9.58907436814364	5.91790604616139	36.43120868132	74.976766331481	0	10.969244356107	0	109.21	5.62558631907799	14.3836115522155	0	30.3188627399249	49.2101343167131	10.9496757061618	5.00891252395453	12.1327341369232	53.4308462785434	5.10140752573972	10.1508184142155	5.50690413506878	0	39.5958748403112	6.93533762411964	7.33945667778698	-0.558673705664579	18.5031876242268	1.71960734515322	1.458305458998	0	0.307692307692308	34	2	8	0	2	2	2	1	3	6	1	8	5	0	1	1	5	2.668	128.0254	5.08039897621589
CHEMBL2347231	NC(=O)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1	10.9643843105581	-0.621842666078778	10.9643843105581	0.577737150415722	0.68941034563896	313.748	301.652	313.073037684	110	0	0.316118888961266	-0.351370184001767	0.351370184001767	0.316118888961266	1.04545454545455	1.77272727272727	2.5	35.4956914540125	10.1715232295079	2.06133448025364	-2.09542264879406	2.25797332391052	-2.18658295455468	6.3017730451775	0.259084609542238	2.00166618713324	834.960460208846	15.526733258566	11.3767923771796	12.1327213231981	10.6141935407296	6.45479396808414	6.83275844109337	4.57534778381001	5.011783564282	3.00982721762379	3.26180353296328	2.04619988713697	2.17218804480672	-2.86	116425.325868913	14.0930999803983	5.86641013029662	3.06942128866437	130.87880332474	16.3672446851748	12.1451828525996	0	0	0	6.03111451233807	0	14.7624942259662	0	0	11.6009398902325	42.4645694792313	21.7836300775732	5.51670071761626	4.79453718407182	45.7276146618538	0	9.96795704189442	5.73366747716219	0	10.6335772080127	53.8145228677371	0	0	16.3672446851748	21.987172511274	0	11.6009398902325	15.9990715542325	0	0	0	48.7918895539958	5.02263331374133	10.9029249320811	0	92.93	6.03111451233807	4.79453718407182	0	0	16.5278823662599	16.5903112067646	6.32732007476454	30.331835342308	12.1327341369232	20.6015342499071	17.3346073673947	0	5.87349206893385	19.411766417722	7.16017588835861	7.30906795679101	0.625410052910053	11.9238856612519	1.47397973181042	0	0	0	22	4	6	0	0	0	2	1	3	4	3	7	3	0	0	0	3	3.5174	87.4788	4.77728352885242
CHEMBL1796386	NC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccccc1	11.8837735024565	-0.598482439144415	11.8837735024565	0.255403806584362	0.835588304537738	345.196	332.092	344.016039756	106	0	0.250350734900677	-0.365531663540121	0.365531663540121	0.250350734900677	1.0952380952381	1.80952380952381	2.47619047619048	79.9187311387006	10.1387120257504	2.0975778278548	-2.07205676264545	2.20361357964653	-2.16471541913388	9.10300702637576	-0.111394627483592	2.13184290476856	696.678093734239	15.2422762081898	11.0453140150228	12.6313105541375	10.0585506480638	6.19530673832179	6.98830500787914	4.28742420280158	5.20309973159327	2.73167334906694	3.22492498778398	1.73979179617443	2.10087705663191	-2.4	53677.1826222328	14.9977509371095	6.85433885465544	4.28931261015863	130.339007437313	11.0504560811685	0	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	46.2617792402574	29.8385728039157	10.5487396226663	11.2508377663806	9.58907436814364	39.5077097381698	0	0	5.73366747716219	0	5.31678860400633	70.2065791537532	0	0	11.0504560811685	5.68738627468356	0	15.9299438979493	11.814359458703	4.79453718407182	0	15.9214401674658	59.0796761703592	0	6.07602010683388	0	72.19	5.90717972935151	9.58907436814364	0	11.4706312210485	10.160105790516	5.563451491697	6.07602010683388	24.2751213122187	30.331835342308	21.2467325019557	5.73366747716219	0.716783914438135	3.2576818335007	23.2506683090222	2.64192436696901	6.84865870577902	-0.928412522288784	14.3651936210378	3.09750177154195	0	0	0	21	3	4	0	0	0	2	0	2	2	2	5	4	0	0	0	2	3.1999	86.7656	6.16494389827988
CHEMBL1796385	NC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1ccccc1	11.8625061413454	-0.65292688358886	11.8625061413454	0.170334362139918	0.851676208124803	300.745	287.641	300.066555336	106	0	0.25036389880155	-0.365531476986608	0.365531476986608	0.25036389880155	1.0952380952381	1.80952380952381	2.47619047619048	35.4956914004039	10.1371993373401	2.09893211391372	-2.07083765426165	2.19933369050514	-2.16444199461412	6.3082270572816	-0.111394673332557	2.13184290476856	696.678093734239	15.2422762081898	11.0453140150228	11.8012429610413	10.0585506480638	6.19530673832179	6.57327121133102	4.28742420280158	4.72385998327356	2.73167334906694	2.96677045185468	1.73979179617443	1.9118948201273	-2.59	53677.1826222328	14.8115415074422	6.72170008491901	4.19052248957797	126.774726058553	11.0504560811685	0	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	41.9327752325406	29.8385728039157	11.0986534205752	11.2508377663806	9.58907436814364	35.178705730453	0	0	5.73366747716219	0	5.31678860400633	70.7564929516621	0	0	11.0504560811685	5.68738627468356	0	11.6009398902325	11.814359458703	4.79453718407182	0	15.9214401674658	54.6069566545268	5.02263331374133	6.07602010683388	0	72.19	5.90717972935151	9.58907436814364	0	11.4706312210485	10.7100195884249	5.563451491697	18.2087542437571	12.1423871752955	30.331835342308	5.31678860400633	17.3346073673947	0	5.8041769510884	23.1915923059357	2.98062186165406	6.65772506380371	-1.01063474451101	13.9281991035873	3.05943056955292	0	0	0	21	3	4	0	0	0	2	0	2	2	2	5	4	0	0	0	2	3.0908	84.0756	5.5016894462104
CHEMBL1796403	NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1ccccc1	11.8936172524565	-0.573282439144415	11.8936172524565	0.294778806584362	0.620402402364491	392.196	379.092	392.002175656	106	0	0.250348173056519	-0.365531699850608	0.365531699850608	0.250348173056519	1.0952380952381	1.80952380952381	2.47619047619048	126.912704390912	10.139049606475	2.09731955980732	-2.07229976047479	2.1819839750091	-2.1668910278958	14.1119174899555	-0.111394574374696	2.13184290476856	696.678093734239	15.2422762081898	11.0453140150228	13.2028123061992	10.0585506480638	6.19530673832179	7.27405588390995	4.28742420280158	5.53305642198839	2.73167334906694	3.40266445239303	1.73979179617443	2.23099137523583	-2.15	53677.1826222328	15.2428709654906	7.02990491349625	4.42056601169631	135.733297952715	11.0504560811685	0	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	30.331835342308	52.4294434309838	9.64620237789928	11.2508377663806	9.58907436814364	46.1686364672885	0	0	5.73366747716219	0	5.31678860400633	69.3040419089862	0	0	11.0504560811685	5.68738627468356	0	22.5908706270681	11.814359458703	4.79453718407182	3.5701822710654	15.9214401674658	54.6069566545268	0	6.07602010683388	0	72.19	5.90717972935151	9.58907436814364	0	5.90717972935151	11.2508377663806	9.13363376276239	6.07602010683388	24.2751213122187	30.331835342308	27.9076592310744	5.73366747716219	0.874283914438135	2.0790183790744	23.2780120590222	2.65942436696901	6.93703370577902	-0.890355379431641	14.5674596548292	3.11512329931973	0	0	0	21	3	4	0	0	0	2	0	2	2	2	5	4	0	0	0	2	3.042	91.7826	6.2020403562628
CHEMBL1796404	NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1ccccc1Cl	11.9618334278156	-0.593611657251411	11.9618334278156	0.269808813443072	0.577983446102	426.641	414.545	425.963203304	112	0	0.250348173056519	-0.365531699850608	0.365531699850608	0.250348173056519	1.18181818181818	1.90909090909091	2.59090909090909	126.912704402241	10.1385294152512	2.09944230543221	-2.07361095251141	2.19215647791496	-2.16697473019827	14.1119176783425	-0.111394455428737	2.16236737292739	759.561067756615	16.1125196961929	11.3459282188424	14.2593554560372	10.4692342505868	6.30095564149307	7.75766926009046	4.39825354500089	6.0510858909283	2.82443174911561	3.83962890034744	1.77945699452324	2.46938402799971	-1.86	77464.4910952321	16.50947896127	7.41715584104192	4.31574129856701	146.036564179597	11.0504560811685	0	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	29.8000410956173	58.4958104994454	14.6688356916406	11.2508377663806	9.58907436814364	57.769576357521	0	0	5.73366747716219	0	5.31678860400633	68.2603081542659	0	0	11.0504560811685	5.68738627468356	0	34.1918105173006	11.814359458703	4.79453718407182	3.5701822710654	15.9214401674658	48.5405895860652	5.02263331374133	6.07602010683388	0	72.19	5.90717972935151	9.58907436814364	0	11.4706312210485	10.7100195884249	9.13363376276239	6.07602010683388	36.4078554491419	12.1327341369232	27.9076592310744	17.3346073673947	0.857415227569448	8.07506233781016	23.3734366824987	3.19009994663359	6.69481544403123	-0.965252498773204	12.2155958572066	2.95660478080121	0	0	0	22	3	4	0	0	0	2	0	2	2	2	6	4	0	0	0	2	3.6954	96.7926	6.07987667370928
CHEMBL23330	NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	11.1319935752079	-0.986390778533636	11.1319935752079	0.18	0.468711318810209	252.186	244.122	252.049469356	94	0	0.298952197647012	-0.365376395620242	0.365376395620242	0.298952197647012	1.16666666666667	1.72222222222222	2.11111111111111	16.633587796596	10.1027899468586	2.32242910457742	-2.0600089582939	2.36888087190731	-2.14337709263131	5.98911391949208	-0.393355408777681	2.67385457784161	566.321576978092	13.4472292782632	9.02914660876116	9.02914660876116	8.41359135792093	4.93107248682983	4.93107248682983	3.72359000187556	3.72359000187556	2.5396324818624	2.5396324818624	1.60462590271763	1.60462590271763	-2.71	16894.1323865696	11.7660252046151	3.94624942833945	1.92527449107514	100.087596221417	10.6335772080127	11.2508377663806	0	0	17.2819522787186	0	25.023173721603	0	0	0	0	6.06636706846161	13.0895128118252	15.912989166097	14.6411592817072	22.9693385534022	0	0	5.73366747716219	0	17.9894225426756	37.9248221661514	0	0	10.6335772080127	17.0621588240507	0	0	28.843314638812	0	20.2286365375311	10.3579886757688	12.1327341369232	0	0	0	132.38	27.128574376354	25.023173721603	0	11.2508377663806	13.0895128118252	12.1327341369232	0	4.89990973085048	0	0	5.73366747716219	0	0	32.7819491685563	21.6094491685563	3.83799603174603	-0.986390778533636	1.87435185185185	0	1.21597789115646	0	0.222222222222222	18	2	9	0	1	1	1	0	1	6	1	9	4	0	1	1	2	0.4219	60.4817	8.74666199467389
CHEMBL3622541	NC(=O)c1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1	11.1731863072958	-0.45422831003639	11.1731863072958	0.14755632191148	0.630376352984611	279.295	266.191	279.089543276	104	0	0.248217729791548	-0.504259628041079	0.504259628041079	0.248217729791548	0.761904761904762	1.38095238095238	2.0952380952381	16.3029317934214	9.99360676445526	2.05640694887557	-2.06432077944074	2.31555530705205	-2.09829349742373	5.98025821655396	0.100016586399828	2.10237847893362	855.778189681058	14.9827631841959	11.07617817336	11.07617817336	10.0417138956582	6.40411449046446	6.40411449046446	4.8444533004027	4.8444533004027	3.43350715630836	3.43350715630836	2.28156526372058	2.28156526372058	-3.01	68982.8587173748	12.9954802288588	4.82989150101273	2.38722765149902	120.624984273141	15.9467222668436	0	11.4990236665678	5.90717972935151	0	0	4.79453718407182	0	0	0	24.2654682738464	52.2311867546316	5.563451491697	0	15.0075919737532	16.6796281582811	0	0	5.73366747716219	0	0	60.1607551078515	0	22.6259266499618	5.73366747716219	0	11.4990236665678	0	16.1202345190329	0	0	10.3579886757688	54.5973036161545	0	21.8993514123236	0	83.55	5.90717972935151	15.0075919737532	0	11.4990236665678	5.563451491697	21.8993514123236	12.1327341369232	18.1991012053848	24.2654682738464	0	5.73366747716219	0	0	11.1731863072958	20.7998044088778	7.44053393024242	-0.75764267902345	15.6774513659407	0	0	0	0	21	4	4	0	0	0	3	0	3	3	3	4	2	0	0	0	3	3.0169	81.2315	4.69897000433602
CHEMBL3735478	NC(=O)c1cnc2ccc(-c3ccc(N)nc3)cc2c1Nc1cccc(C(F)(F)F)c1	13.1094510994662	-4.50015627965837	13.1094510994662	0.053234126984127	0.439532305890007	423.398	407.27	423.130694792	156	0	0.415985505928437	-0.383702159606873	0.415985505928437	0.383702159606873	0.935483870967742	1.70967741935484	2.38709677419355	19.4131841296471	10.0153403485487	2.30127653781865	-2.15305866306919	2.34735508233441	-2.14120694985676	6.07790656852752	-0.137097503385271	1.87166382576316	1286.81232960677	22.1729976285079	15.9421223999566	15.9421223999566	14.7193652562522	9.10946744740077	9.10946744740077	6.81835628466813	6.81835628466813	4.71234962357687	4.71234962357687	3.18731887464486	3.18731887464486	-4.14	8594989.27398021	20.1457501113704	7.59910890175812	4.10861998410591	174.284208140502	16.7841235583307	5.81786277783503	0	0	5.90717972935151	6.17629851744348	9.77851570501903	4.98397852094721	13.1712451430245	0	12.1327341369232	48.0280209709283	29.0307491240715	22.3309899756938	17.9657823270963	34.0027399886347	0	9.96795704189442	5.73366747716219	6.17629851744348	11.0504560811685	78.1178937427746	0	11.126902983394	16.7841235583307	30.3638804702266	0	0	15.8751367712459	6.17629851744348	0	15.9214401674658	66.9909907593806	0	22.029827915475	0	106.92	17.646929738492	17.9657823270963	0	16.9382240410641	16.7207877099161	23.2596371203172	18.3295777085363	30.4623118454595	6.06636706846161	15.2847456459007	11.4673349543244	39.3283532983987	0	20.3366076895526	3.43739690938104	12.8639925654964	-0.391154588438467	13.4459676734379	-1.60449688116145	0	0	0.045454545454546	31	5	6	0	0	0	2	2	4	5	3	9	4	0	0	0	4	4.7403	112.631	5.96657624451305
CHEMBL3735791	NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1cccc(C(F)(F)F)c1	13.2010287865075	-4.49923511697897	13.2010287865075	0.068239079710039	0.330669240378229	458.443	441.307	458.135445824	168	0	0.415985505928437	-0.365482745346818	0.415985505928437	0.365482745346818	0.823529411764706	1.61764705882353	2.41176470588235	19.4131860112727	10.0048894027202	2.30143552495659	-2.15386666654431	2.35075768449639	-2.14119456523466	6.07920589218015	-0.137097866990768	1.66057929762882	1563.63070719286	23.8716682412572	17.5968229383359	17.5968229383359	16.2918449013236	10.3148092486622	10.3148092486622	7.76331068731891	7.76331068731891	5.51647024824404	5.51647024824404	3.84015948878674	3.84015948878674	-4.46	53562221.479063	21.3890902024621	8.14878786687826	4.01140397280986	191.625981975225	11.0504560811685	0	0	0	5.90717972935151	6.17629851744348	14.7624942259662	0	13.1712451430245	0	30.331835342308	48.0280209709283	34.4169733385363	27.8476906933101	17.9657823270963	39.0878021428807	0	9.96795704189442	5.73366747716219	6.17629851744348	5.31678860400633	96.3169949481595	0	11.126902983394	11.0504560811685	24.5460176923916	0	0	15.8751367712459	6.17629851744348	0	15.9214401674658	85.1900919647655	0	32.9327528475561	0	80.9	17.646929738492	17.9657823270963	0	16.9382240410641	10.9029249320811	34.1625620523983	18.3295777085363	12.2632106400747	42.4645694792313	15.2847456459007	5.73366747716219	39.6030863595225	0	20.939537981278	4.46657359823738	8.33689177933928	-0.748471436930807	19.9228132850784	-1.43709823319143	0	0	0.038461538461539	34	3	5	0	0	0	3	2	5	4	2	8	4	0	0	0	5	6.3113	125.7246	5.1944991418416
CHEMBL215065	NC(=S)N/N=C/c1ccc2ccccc2n1	5.23331154298777	0.136147381792223	5.23331154298777	0.136147381792223	0.464858647832954	230.296	220.216	230.06261732	80	0	0.183802583916948	-0.37489618901065	0.37489618901065	0.183802583916948	1.3125	2.125	2.9375	32.0920461222095	10.1829066557992	1.94073874402395	-1.97812050675226	2.09979375817377	-2.23551754466464	7.7974013794502	1.03903314836379	2.25602463220456	550.430789231332	11.380468888624	8.42147763498079	9.23797421590851	7.75402019542349	4.69852756913124	5.1067758595951	3.16307107245597	3.60289747808342	1.99152118549532	2.08280827841285	1.31572720840167	1.36843183607114	-2.01	5371.5150608806	10.5058876208778	4.6732813605402	2.51625164611975	98.1765914948926	5.73366747716219	0	5.11243688472476	0	0	0	5.42579139711039	4.98397852094721	5.10140752573972	0	24.2654682738464	24.3506075799699	5.3862242144648	17.425229292	0	34.4478358393878	0	10.4097699180576	10.8350750029019	0	0	42.0921304056181	0	0	11.1594588742726	0	0	12.2178734430467	16.3110159852073	0	0	5.69392799484846	41.4996099365094	0	10.9029249320811	0	63.3	0	0	0	5.11243688472476	0	16.5968529269295	0	6.21460057953532	36.3982024107697	27.729050886844	5.73366747716219	0	4.62043379016233	4.39867157974301	5.07939877802973	9.39850082240324	0	11.761328362995	1.575	0	0	0	16	3	4	0	0	0	1	1	2	3	2	5	2	0	0	0	2	1.4019	69.2581	4.67778070526608
CHEMBL231616	NC(=S)N/N=C/c1ncccc1N	5.59180886243386	0.10254865835223	5.59180886243386	0.10254865835223	0.346185831329275	195.251	186.179	195.057866288	68	0	0.183802593147834	-0.396932740158732	0.396932740158732	0.183802593147834	1.69230769230769	2.46153846153846	3.07692307692308	32.092045949116	10.3073323711004	1.92938840813775	-1.96730294438336	2.02105968811738	-2.23642140905906	7.7973985795573	1.03835797957018	2.68452881891678	335.409716057505	9.68179827587471	6.76677709660154	7.58327367752926	6.19837730275766	3.48910272527213	3.89735101573599	2.21212267081084	2.65194907643829	1.23281421524751	1.32410130816503	0.694857525733391	0.747562153402864	-1.69	828.157938328625	9.39841732979664	4.36393988849285	3.03745834934967	80.8348176601701	11.4673349543244	5.69392799484846	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	0	24.3506075799699	6.19684357161308	11.9019868542189	0	29.2322971819903	0	10.4097699180576	10.8350750029019	0	5.73366747716219	24.0235057033848	0	0	16.8931263514348	5.68738627468356	0	12.2178734430467	16.3110159852073	0	0	5.69392799484846	23.430985234276	0	0	0	89.32	0	0	0	5.11243688472476	11.381314269532	0	6.21460057953532	18.3295777085363	0	27.729050886844	11.4673349543244	0	4.54502104854287	3.97672713529856	3.82078939909297	14.2727776203074	0	3.47498855715126	3.07636290627362	0	0	0	13	5	5	0	0	0	0	1	1	4	3	6	2	0	0	0	1	-0.1691	56.1645	6.2518119729938
CHEMBL1797639	NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1	12.9182464933989	-0.720874695557236	12.9182464933989	0.227907243831944	0.447815106590929	443.547	414.315	443.220891788	170	0	0.251428554776923	-0.493491978125328	0.493491978125328	0.251428554776923	0.96969696969697	1.66666666666667	2.36363636363636	16.4769621937207	10.1089628330562	2.34406653455135	-2.1898832906576	2.39405470612226	-2.46866648827626	5.97012458072315	-0.12300084377361	1.3683452414472	1072.23928190274	23.0453948276241	18.4454768415511	18.4454768415511	16.097356788324	11.2583257034117	11.2583257034117	8.31115240219043	8.31115240219043	5.76865535477537	5.76865535477537	3.7356783389304	3.7356783389304	-3.64	57649743.3559559	22.5502560960517	10.7883577028997	6.42990972384644	193.700443901488	21.1041076389749	11.7913526624319	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	60.6636706846161	41.8131928801664	30.4887763958449	6.60688196451292	14.3259373219437	11.814359458703	0	10.6335772080127	5.73366747716219	37.3879873562219	6.60688196451292	101.619493433554	0	5.74951183328391	21.1041076389749	0	5.74951183328391	0	30.5049230815119	11.3392935899844	0	40.2444409511762	84.9291389584626	0	0	0	93.45	6.04184082914796	9.58907436814364	0	17.856200287851	31.0538175312099	17.7337849479069	5.563451491697	24.2654682738464	54.5973036161545	16.6999442764743	10.4705304309622	5.91845135218918	0	25.5987004952344	5.7721282800693	8.63482281486377	0.601177167010674	25.9552842412856	1.3382908463863	0.681144802960695	0	0.259259259259259	33	4	6	1	0	1	3	0	3	4	3	6	10	1	0	1	4	3.3851	127.8723	5.22184874961636
CHEMBL3604866	NCc1ccccc1.S=P(S)(NCc1ccccc1)c1ccc(Oc2ccccc2)cc1	5.80828188259285	-2.09041247620447	5.80828188259285	0.639722222222222	0.216159546301281	478.623	451.407	478.130242114	164	0	0.126976941707748	-0.457383771623537	0.457383771623537	0.126976941707748	0.6875	1.15625	1.65625	32.8932042123191	10.2147944822854	2.13771872290639	-2.18267940053882	2.45346835428711	-2.14943737733762	8.64769421617827	0.482636851213578	3.04583296559771E-07	1108.90891714763	22.6502073132387	17.6721427180933	20.2774936810208	15.5648113728687	10.2603625466574	14.2153832243377	6.99525483799057	13.2349717783442	4.58445700107654	8.30614373169905	2.8405471573941	5.14413429868365	-2.4	18959305.4131742	24.2465310046467	12.5891826923077	7.93796175858481	200.421477221249	10.4705304309622	11.4990236665678	0	0	0	0	5.08729506307715	0	0	12.248628994735	90.6696279786396	47.5251053941637	18.3940527080641	5.39039411230517	4.73686295380005	34.7504190919178	0	5.08729506307715	5.73366747716219	13.0895128118252	0	126.387877284165	0	11.4990236665678	20.8623653902783	0	11.4990236665678	17.6390231070402	0	24.8963689004638	0	11.126902983394	115.260974300771	0	0	0	47.28	5.39039411230517	0	0	0	13.0895128118252	16.8035635628067	11.126902983394	0	103.128240163847	17.2200292000004	34.5260155143359	5.80828188259285	10.4193550495565	0	2.34479798124399	7.73620934006167	1.60564947272375	37.7615747720725	0	1.35190927952652	0	0.076923076923077	32	3	3	0	0	0	4	0	4	3	3	6	7	0	0	0	4	6.2786	143.4781	4.34103515733557
CHEMBL493002	NS(=O)(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OS(N)(=O)=O)cc2)cc1	11.884169795252	-4.08640733583121	11.884169795252	0.056235510663046	0.60189917797879	424.456	408.328	424.039892852	148	0	0.379535455934695	-0.371060395495344	0.379535455934695	0.371060395495344	0.678571428571429	1	1.28571428571429	32.2466076250919	10.1366049273782	2.04514494627471	-2.01708871643478	2.15364088476995	-2.18380445327557	7.84504403543467	-0.109846299727548	1.95349535616262	1013.60079916709	20.7862462825598	14.2571383828295	15.890131544685	12.9999331168703	7.54787857162458	10.4906876132066	5.3593720075067	7.66390246014702	3.06505699611551	3.91457279228104	1.94950661150227	2.70822073647407	-2.99	837911.971469021	21.3116613992696	8.79892585696408	8.1380158914819	161.941955323205	8.36617086529942	11.4990236665678	5.78324494636494	0	0	20.6083297520473	4.79453718407182	0	27.1135414438738	0	36.4175084875142	47.5444114709082	0	0	29.9963020180291	38.54361491208	0	0	10.2779474752159	0	0	71.8098797447546	0	11.4990236665678	18.6441183405153	0	11.4990236665678	0	22.6188389150228	25.4028669361191	0	11.126902983394	60.6829767613606	0	12.1520402136678	0	155.85	20.6083297520473	21.6301311527297	0	17.2822686129328	11.126902983394	0	48.569548701182	24.2654682738464	0	8.36617086529942	10.2779474752159	52.2841042346074	0	11.884169795252	9.52983625662029	1.29262025819566	-0.184079904599835	11.8087029122422	5.72412778601135	0	-8.17281467166241	0	28	4	9	0	0	0	2	0	2	7	2	11	8	0	0	0	2	1.1469	103.4294	5.29242982390206
CHEMBL4291081	NS(=O)(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c([N+](=O)[O-])c1	12.8882241967067	-5.19755624350163	12.8882241967067	0.17846424372218	0.222111085942933	488.322	478.242	488.02252436	174	0	0.416001063475921	-0.500643908928875	0.500643908928875	0.416001063475921	0.96875	1.46875	1.875	32.2331173271844	10.0861331064177	2.36800189350542	-2.15187897946901	2.38444660869719	-2.21330683697794	7.88775478107108	-0.385546760505334	2.45322725197717	1163.87228624022	24.6458998910125	15.0758053869762	15.8923019679039	14.390902547037	7.81029061633859	9.35661009426015	6.01436584746495	7.57578890493253	3.68227827892988	4.57504624576105	2.30383847766353	2.86185265384746	-3.6	2988992.27269243	24.6674811421167	8.15206611570248	5.7553741349481	173.385658617692	15.7401046028534	0	0	15.7728029866915	0	24.0710978219086	10.1143182687656	18.3513079060087	26.3424902860489	0	0	24.2654682738464	11.7537533431452	26.633083782413	49.5846628981081	33.1165644897963	0	0	5.13897373760794	17.2480805104047	10.6335772080127	51.5730565944676	0	5.74951183328391	15.7725509456206	48.1991862941714	5.74951183328391	0	24.4787499403254	22.3758881882945	10.1143182687656	11.126902983394	35.2273188178258	0	0	0	164.66	72.1643708656966	54.775670118056	0	18.1991012053848	12.1327341369232	0	0	10.6335772080127	0	0	5.13897373760794	100.215556039777	0	20.8659158780982	28.9842113947571	-6.56490474483462	-1.25224741748551	-0.529395917534446	-10.3951124870033	0	-4.57402274577441	0.133333333333333	32	5	10	0	0	0	2	0	2	6	4	17	4	0	0	0	2	3.6294	95.2218	4.15743559162072
CHEMBL4282594	NS(=O)(=O)c1cc(NC(=O)Nc2ccc(F)cc2)c(O)c([N+](=O)[O-])c1	12.8061871596697	-4.32647587555709	12.8061871596697	0.19026897255816	0.363359130156669	370.318	359.23	370.038333292	132	0	0.323291699723804	-0.500643908928875	0.500643908928875	0.323291699723804	1.2	1.8	2.32	32.2331165692155	10.223942421809	2.23740332770311	-2.10407337605201	2.3604630043318	-2.20155344221412	7.88774929368562	-0.38554598982832	2.33926309834062	945.736739675025	18.7756564030094	12.2633332911197	13.0798298720474	11.5744059661093	6.45469583129257	8.00101530921413	4.72670262853382	6.28812568600141	2.93883357679251	3.83160154362368	1.8099740622329	2.36798823841684	-3.25	211741.236167157	18.0939198164473	6.70259044562911	4.39304264368249	139.828097374267	15.7401046028534	5.8172208410459	0	15.7728029866915	0	11.7185007870216	10.1143182687656	22.7417229536835	0	0	0	30.331835342308	11.7537533431452	15.506180799019	27.632587659734	33.1165644897963	0	0	5.13897373760794	4.89548347551778	10.6335772080127	52.3297415205811	0	5.74951183328391	15.7725509456206	26.2471110557973	5.74951183328391	0	24.4787499403254	10.0232911534076	15.9315391098115	0	41.2936858862874	0	0	0	164.66	48.814705413778	32.8235948796819	0	5.68738627468356	6.06636706846161	18.1991012053848	12.1327341369232	0	0	10.6335772080127	5.13897373760794	35.5854577405003	0	21.0846633934584	29.9929495378872	-1.30839411679757	-1.47987304415696	5.03500569799902	0	0	-4.32647587555709	0	25	5	10	0	0	0	2	0	2	6	4	12	4	0	0	0	2	1.7309	85.1758	3.87386859273802
CHEMBL4282489	NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)c(OC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1	13.1283824946401	-4.47702591693753	13.1283824946401	0.087154772402788	0.238904136959328	477.401	464.297	477.044227196	170	0	0.343346955773174	-0.413262470081454	0.413262470081454	0.343346955773174	0.939393939393939	1.45454545454545	1.93939393939394	32.2331172430578	10.1558239719893	2.28132550916712	-2.13338456453822	2.38327353830794	-2.18079806860044	7.88775965378898	-0.38529725909153	2.10697689507423	1359.65580672175	24.3361343353244	16.3199818263152	17.1364784072429	15.451416063821	8.85381091078891	10.4001303887105	6.47863255202782	8.0400556094954	4.19736194578467	5.09012991261584	2.62108086160687	3.17909503779081	-4.23	12995100.8440189	23.4334713885159	9.09783135884991	5.52586132433687	184.346640491401	10.0536515578064	11.6344416820918	0	15.7728029866915	5.90717972935151	11.6566915626354	14.9088554528374	27.1321380013583	0	0	0	54.5973036161545	11.6298185601586	21.069632290716	36.4478754504399	33.2745487200781	0	0	5.13897373760794	4.89548347551778	5.31678860400633	93.5393336188675	0	5.74951183328391	15.1926252954143	20.1556026447168	5.74951183328391	0	25.21759305045	10.0232911534076	21.7487599508574	20.7159773515376	65.5591541601339	0	0	0	158.7	60.4772967597892	36.9020197165878	0	11.126902983394	6.06636706846161	54.5973036161545	0	0	0	5.31678860400633	9.87583669140799	54.9133280400517	0	34.8020420974545	18.842464445902	-1.83582471182918	-4.15232842380493	9.49067780249678	0	0	-4.47702591693753	0	33	3	10	0	0	0	3	0	3	7	2	13	6	0	0	0	3	2.9919	110.1813	4.38188508933354
CHEMBL3745959	NS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1	11.9886208716446	-3.81898897299345	11.9886208716446	0.00490455433546	0.095527668513324	538.607	516.431	538.098076424	190	0	0.330290553148487	-0.504259631901577	0.504259631901577	0.330290553148487	1.02702702702703	1.75675675675676	2.43243243243243	32.2331433608197	10.1632668386598	2.15553557889161	-2.05941074641986	2.26522637028538	-2.11378020423606	7.98700325419688	-0.136538924927575	1.42166621201299	1535.41255822847	26.4156383156272	19.2600253205005	20.8930184823559	17.7025285038466	10.8588983099005	13.3908163474755	7.63216767844396	10.2556625326403	4.99967792664746	6.73083561271508	3.21582423520284	4.37090769663209	-4.13	199593651.690337	25.9478320156679	11.2881514202823	6.75716793965491	216.651986164131	14.9499177434815	6.60688196451292	17.3234281645677	15.1797276352283	0	5.96930528795185	0	28.0170893621011	0	5.09868180830104	36.0273532232376	60.1704081462238	17.3923252052777	10.5828697502013	28.1622519118822	33.8305014975844	0	14.7644632643934	5.13897373760794	10.0519199573385	12.3597355712597	84.4358764200702	0	28.5742659309483	5.13897373760794	0	11.4990236665678	11.7618849493911	51.7243558976153	19.5546912912795	0	5.563451491697	88.9243448857117	0	23.1512623712144	0	157.63	15.9925964413594	23.4253889580822	0	23.0013891065985	27.8605975699614	5.68738627468356	48.1793934369053	22.88090414053	30.331835342308	10.0826603292482	9.87583669140799	30.0278824572028	1.29108375138904	16.5759385506049	29.0569752921482	1.94309415329557	-0.195852546250576	19.5779213873803	2.68784410539059	0.104101821832703	-3.81898897299345	0.08	37	4	10	0	0	0	3	1	4	10	3	12	9	0	0	0	4	3.3416	138.6568	4.82333006733185
CHEMBL3745985	NS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccccc3)nn2-c2ccc(Br)cc2)cc1	11.9722951982676	-3.80412821205248	11.9722951982676	0.012671580872793	0.131097507536387	585.505	564.337	584.018759252	184	0	0.330290534952585	-0.461636043214117	0.461636043214117	0.330290534952585	1.02777777777778	1.72222222222222	2.38888888888889	79.9187313899137	10.1807435872125	2.15721380824786	-2.06467203953893	2.26246110920958	-2.11379909530059	9.10300510364423	-0.136537085494389	1.46273721632184	1471.00026460985	25.5453948276241	18.8209128716994	22.0399025726695	17.2918449013236	10.6840002842385	14.0089165913709	7.4355671792906	10.9747375622787	4.87021271356788	7.13003591267374	3.14894014566558	4.56835636361394	-3.25	136134981.512171	25.8313242701355	11.6563311412556	6.91180695544515	220.93106626538	4.73686295380005	6.60688196451292	5.82440449799993	15.1797276352283	0	5.96930528795185	0	28.0170893621011	0	5.09868180830104	58.0236641896485	60.1704081462238	21.8650447211101	10.5828697502013	17.9491971222008	49.7604453955338	0	14.7644632643934	5.13897373760794	10.0519199573385	12.3597355712597	94.9749630043642	0	17.0752422643805	5.13897373760794	0	0	27.6918288473405	41.5113011079339	19.5546912912795	0	5.563451491697	99.4634314700057	0	23.1512623712144	0	117.17	15.9925964413594	13.2123341684008	0	11.5023654400307	22.2971460782644	15.723557282213	29.9706391931482	22.8905571789023	54.5973036161545	26.0126042271976	9.87583669140799	31.0822334355392	4.76909459002579	16.6166683838609	10.3054017688257	2.36002415967312	0.561126087593788	23.1631236229998	3.09145292432908	0.188336572538413	-3.80412821205248	0.08	36	2	8	0	0	0	3	1	4	8	1	11	9	0	0	0	4	4.6929	143.0272	4.6978856230438
CHEMBL2259673	NS(=O)(=O)c1ccc(-n2nc3c(c2-c2cccs2)Cc2ccccc2-3)cc1	11.5423867416608	-3.71914446019582	11.5423867416608	0.091635611162127	0.506103012752958	393.493	378.373	393.06056872	134	0	0.237547725899752	-0.231344308327832	0.237547725899752	0.231344308327832	1	1.77777777777778	2.48148148148148	32.233133268954	10.1043750745437	2.28116337718981	-2.09198589985468	2.42804719849615	-2.11768499491716	7.88761378467281	0.597519083240743	1.72219903308661	1255.31645718507	18.5956473593183	14.1627303643174	15.7957235261729	13.0209879534945	8.39497259452174	10.8209448836982	6.43770597415307	8.94682322461952	4.78760132298086	6.59341598285122	3.56038567642259	4.8580023730298	-2.74	2946058.3336159	16.4348559654087	5.88351968985796	2.62710756855193	160.310060015357	0	0	0	10.0232911534076	0	0	0	18.2385736570821	5.09868180830104	11.3367858779347	30.331835342308	41.275349604471	17.54772460632	26.8478729335996	8.41779698432894	21.3600770313423	0	9.78048474344623	5.13897373760794	11.3163050984438	0	77.170636438476	0	27.5158409497788	5.13897373760794	0	0	11.3367858779347	18.1982817277752	16.4441127763336	0	11.126902983394	70.9392169305998	0	27.5158409497788	0	77.98	10.0232911534076	8.41779698432894	0	4.89548347551778	0	33.9366625727048	23.2596371203172	23.469520014858	22.1945998425343	24.2654682738464	10.237655545909	24.986912561175	1.66492207839926	1.22319027700995	12.1556948589725	6.49136481478879	0	18.9391205536918	0.841272649491896	0	-3.71914446019582	0.05	27	2	5	1	0	1	2	2	4	5	1	7	3	0	0	0	5	3.8194	106.4922	4.68613277963085
CHEMBL2263251	NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC3C2c2cccs2)cc1	11.5517103013316	-3.70713340577405	11.5517103013316	0.104383030990173	0.73701740223015	395.509	378.373	395.076218784	136	0	0.23754772174367	-0.256245908363624	0.256245908363624	0.23754772174367	1.03703703703704	1.81481481481482	2.51851851851852	32.2331332769542	9.94313453902811	2.43896425520229	-2.26221393398997	2.46670395306016	-2.24036812506404	7.88761691722804	0.564334321285424	1.60717663804133	1136.23464131008	18.5956473593183	14.3174309026967	15.9504240645521	13.0209879534945	8.64494318891247	11.0709154780889	6.79674148816303	9.33743685379307	5.20893390215213	7.08112304860609	4.00468413629653	5.39506547149577	-2.48	2946058.3336159	16.6761601907276	6.01816067402397	2.69960903247911	161.360019718291	0	0	0	10.0232911534076	0	0	5.00891252395453	13.5567707219369	5.10140752573972	11.3367858779347	30.331835342308	47.696171227397	16.3585047315597	22.33639558212	8.41779698432894	32.7591483087966	0	0	16.1582873095091	17.3581459275917	5.00891252395453	82.0477836321773	0	0	10.1478862615625	5.68738627468356	0	11.3367858779347	14.1294819870996	16.4441127763336	5.91790604616139	22.0458910062432	76.0406244563395	0	0	0	75.76	10.0232911534076	8.41779698432894	0	10.9373243046657	5.91790604616139	17.8198929003803	16.0040501770953	35.6022541517812	11.0752795924161	35.711898112774	10.2403812633477	23.1034206026632	1.72279244876963	1.35962262772801	14.2957686076077	4.52726432505586	0.290710781997984	19.3625776587561	0.961643019862266	0	-3.70713340577405	0.15	27	2	5	1	1	2	2	1	3	5	1	7	3	0	0	0	5	3.5334	107.5272	4.65560772631489
CHEMBL4593527	NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccc(Cl)cc4s3)n2)cc1	14.1576787918004	-3.78597782304446	14.1576787918004	0.026509698263014	0.419322041601281	450.908	438.812	450.013571524	148	0	0.237547704380267	-0.3241217196957	0.3241217196957	0.237547704380267	1.06896551724138	1.82758620689655	2.55172413793103	35.4956925847825	10.3015717086806	2.1181165291163	-2.08011826950031	2.30302272662843	-2.11452139407881	7.88762197276041	0.597550424759001	1.5652001816262	1311.50979147451	20.5956473593183	14.4267153170804	16.8156374249543	13.775008148918	8.03368159228424	10.7744621241428	5.84060485270837	8.8691125725743	3.75891416851986	5.85684339191291	2.42526889640809	4.08165453685083	-2.86	3876239.2178448	19.4561557887537	7.51926078184727	4.42749887022173	173.195755863063	10.6335772080127	0	16.7666420987203	15.9716304343941	0	0	0	27.9151428115061	4.98397852094721	0	22.9377257681672	42.4645694792313	10.7100195884249	21.3089476812162	12.8082120320038	65.7627843690046	0	14.9519355628416	5.13897373760794	4.89548347551778	10.6335772080127	59.5012672056316	0	0	15.7725509456206	26.9755618610192	0	22.9377257681672	23.3697325471706	10.0232911534076	5.8172208410459	0	53.5568965263621	5.02263331374133	10.2166206340854	0	122.89	15.8405119944535	12.8082120320038	0	16.6616855343393	15.8415780682642	16.4134642056984	35.6022541517812	18.1991012053848	0	25.5855127708543	16.7399136278405	37.6314625021633	7.28092927545965	12.3404886351581	11.8116523557509	1.23078303790196	-0.604044494511064	10.9413659866402	1.01445163559251	0	-3.78597782304446	0	29	4	8	0	0	0	2	2	4	8	3	12	5	0	0	0	4	4.0134	111.0006	5.84466396253494
CHEMBL3818193	NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1	11.3037474115924	-3.72092573028987	11.3037474115924	0.040763488881691	0.416357058534399	381.421	366.301	381.10079372	136	0	0.237547704380267	-0.340050449277902	0.340050449277902	0.237547704380267	0.962962962962963	1.74074074074074	2.51851851851852	32.2331166142161	10.2125619164864	2.07391842860246	-2.08728476414151	2.21240857735727	-2.11407785799274	7.88760984601888	0.59758434939176	1.51462666533192	1203.4291585226	18.8551603833121	13.9172386189773	14.7337351999051	12.9704776962777	7.90406938873648	9.45038886665804	5.75690650741045	7.31832956487803	3.80717918236678	4.73641041577835	2.51394273122102	3.02938255719487	-3.5	1931071.31614245	16.9410822356711	6.66599903861561	3.85904499540863	154.264204952263	10.6335772080127	5.81786277783503	0	15.9716304343941	0	0	5.09868180830104	18.5407492428841	10.0826603292482	0	0	48.5309365476929	22.957840335445	16.6090277647471	8.41779698432894	44.0671906936773	0	20.1653206584965	5.13897373760794	4.89548347551778	10.6335772080127	60.924623690919	0	0	15.7725509456206	23.1409746081887	0	0	28.5831176428254	10.0232911534076	0	0	65.8201071664368	0	10.9029249320811	0	138.68	10.0232911534076	8.41779698432894	0	4.89548347551778	17.4535883335051	16.5903112067646	12.1327341369232	30.592788348611	18.1991012053848	30.7988978665092	5.13897373760794	22.6074948231848	0	8.61226517906394	19.2145185509458	2.45736638485105	0.97615352313765	13.5699558504369	3.36650475200307	0	-3.72092573028987	0	27	5	9	0	0	0	2	2	4	7	4	10	5	0	0	0	4	2.4875	102.5063	4.47172622283296
CHEMBL4454288	NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccc(F)cc4s3)n2)cc1	13.312221261174	-3.74596218369643	13.312221261174	0.015424458115587	0.455736896463049	416.463	403.359	416.052543876	142	0	0.237547704380267	-0.324124587752263	0.324124587752263	0.237547704380267	1	1.78571428571429	2.53571428571429	32.2331334907024	10.3017944644828	2.08657441416009	-2.07084658028716	2.28204494686819	-2.11406875296234	7.88761903534369	0.597558634243713	1.51930833560222	1258.38404702516	19.7254038713152	14.1261011132608	15.7590942751163	13.364324546395	7.92803268911297	10.2908487479623	5.71593925562973	8.30801119502368	3.68005487978209	5.54288700038741	2.40706822772374	3.82016922460729	-3.15	2615548.78816037	18.2243799335373	7.11000436787811	4.05780866846636	162.892489636181	10.6335772080127	11.6350836188809	5.13155847983933	15.9716304343941	0	0	0	27.9151428115061	4.98397852094721	0	11.3367858779347	48.5309365476929	11.8842298462966	15.1121041096031	12.8082120320038	54.1618444787721	0	14.9519355628416	5.13897373760794	4.89548347551778	10.6335772080127	60.5450009603519	0	0	15.7725509456206	26.9755618610192	0	11.3367858779347	23.3697325471706	10.0232911534076	5.8172208410459	0	59.6232635948237	0	10.2166206340854	0	122.89	10.0232911534076	12.8082120320038	0	10.7127043165637	28.1018475309607	4.6999199164691	35.6022541517812	30.4623118454595	0	25.5855127708543	5.13897373760794	36.6444083785433	1.30823225814009	12.8707290301292	11.698220151262	1.28820619234893	0.489233149999901	11.9713702765694	1.55889608003695	0	-3.74596218369643	0	28	4	8	0	0	0	2	2	4	8	3	11	5	0	0	0	4	3.36	105.9906	6.03621217265444
CHEMBL4543207	NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccccc4s3)n2)cc1	11.3048950189136	-3.71977439434458	11.3048950189136	0.041871925991626	0.471488670617982	398.473	384.361	398.061965688	136	0	0.237547704380267	-0.324124587752263	0.324124587752263	0.237547704380267	0.925925925925926	1.7037037037037	2.44444444444444	32.2331333681094	10.3018087599411	2.0809369090991	-2.07085415974552	2.27331790042053	-2.11406855202639	7.88761832330713	0.597584560193571	1.51686320242519	1172.57086797267	18.8551603833121	13.8254869094412	15.4584800712967	12.9704776962777	7.82836685008539	10.1911829089347	5.57161731088942	8.16368925028336	3.62345618402733	5.50451993792285	2.38082503000029	3.76902434159807	-3.08	1866456.91180803	17.3396485541884	6.91058236713909	4.02521257088264	158.726954233255	10.6335772080127	5.81786277783503	5.13155847983933	15.9716304343941	0	0	0	23.5247277638313	4.98397852094721	0	23.469520014858	42.4645694792313	11.8842298462966	15.1121041096031	8.41779698432894	54.1618444787721	0	14.9519355628416	5.13897373760794	4.89548347551778	10.6335772080127	60.7941471877676	0	0	15.7725509456206	22.5851468133444	0	11.3367858779347	23.3697325471706	10.0232911534076	0	0	65.6896306632853	0	10.2166206340854	0	122.89	10.0232911534076	8.41779698432894	0	4.89548347551778	17.4535883335051	15.3481791139247	23.469520014858	24.3959447769979	24.2654682738464	25.5855127708543	5.13897373760794	23.6952996622239	1.53406559147343	13.1172410960054	12.0184583417922	1.56193285289377	0.955721266901822	15.6389413960212	1.6147808536995	0	-3.71977439434458	0	27	4	8	0	0	0	2	2	4	8	3	10	5	0	0	0	4	3.2209	106.0326	5.50863830616573
CHEMBL852	N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	10.6866110939325	-0.990756406659184	10.6866110939325	0.320065157750343	0.720239222897486	305.205	287.061	304.074533176	106	0	0.320315501723444	-0.480077700203335	0.480077700203335	0.320315501723444	1.21052631578947	1.73684210526316	2.15789473684211	35.4967532265896	10.0622599193601	2.12062599654214	-2.22681136621036	2.15982086390403	-2.31865889222539	6.18287046160083	-0.137997341051106	2.7067949179355	392.134619677927	14.2507123766271	10.5582399485527	12.0700978405896	9.07891736031954	6.02349311062162	7.09253807827131	4.18031469800194	4.93624364402039	2.78316696185862	3.12122866375003	1.75813388629417	2.16621045910675	-0.97	15174.0246876031	16.0854631170272	8.25075738398574	5.26551091954802	122.648010593492	15.7401046028534	6.04184082914796	0	0	0	5.96930528795185	4.79453718407182	0	0	23.201879780465	12.1327341369232	24.1170072515462	30.5369059764494	0	9.90106457891253	34.8585713431004	0	0	5.73366747716219	12.462662452074	29.7494294326163	29.8289197655434	0	0	10.6335772080127	5.68738627468356	0	23.201879780465	41.9671932137064	11.2153588069978	0	5.563451491697	24.2654682738464	0	0	0	66.56	12.0111461170998	4.79453718407182	0	0	18.1808285128667	24.3403505782057	0	0	24.2654682738464	4.89990973085048	34.0420746524679	0	11.5006221419629	12.7708415361094	8.76351738499195	7.41755105034055	0.069816225107532	6.76420944612413	0.320065157750343	1.44893261316872	0	0.461538461538462	19	3	4	0	0	0	1	0	1	3	2	6	8	0	0	0	1	1.925	79.4102	4.15490195998574
CHEMBL1215658	N[C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1	12.8898078305265	-0.717450037636727	12.8898078305265	0.245552670333514	0.447815106590929	443.547	414.315	443.220891788	170	0	0.251428554776923	-0.493502428404941	0.493502428404941	0.251428554776923	0.939393939393939	1.57575757575758	2.21212121212121	16.4769352074908	10.11192387348	2.34093175820412	-2.18913950148945	2.3879339260702	-2.46865525688984	5.9701208971629	-0.123000561490224	1.34400941549196	1054.98928190274	23.0453948276241	18.4454768415511	18.4454768415511	16.097356788324	11.2583257034117	11.2583257034117	8.30769807849648	8.30769807849648	5.79066288295207	5.79066288295207	3.71195630127538	3.71195630127538	-3.64	58122079.6705846	22.5502560960517	10.7883577028997	6.42990972384644	193.700443901488	21.1041076389749	11.7913526624319	0	5.90717972935151	5.90717972935151	0	9.58907436814364	0	0	0	60.6636706846161	41.8131928801664	30.4887763958449	6.60688196451292	14.3259373219437	11.814359458703	0	10.6335772080127	5.73366747716219	37.3879873562219	6.60688196451292	101.619493433554	0	5.74951183328391	21.1041076389749	0	5.74951183328391	0	30.5049230815119	11.3392935899844	0	40.2444409511762	84.9291389584626	0	0	0	93.45	6.04184082914796	9.58907436814364	0	17.856200287851	31.0538175312099	17.7337849479069	5.563451491697	24.2654682738464	60.6636706846161	10.6335772080127	10.4705304309622	5.85615472520505	0	25.5482865134474	5.762392445366	8.6423289641459	0.63993535010133	25.9960187253318	1.37057164021334	0.684311636189134	0	0.259259259259259	33	4	6	1	0	1	3	0	3	4	3	6	10	1	0	1	4	3.3851	127.8723	5.22184874961636
CHEMBL2386578	Nc1[nH]c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CC1	12.8174962557039	-0.160728213095938	12.8174962557039	0.160728213095938	0.581805311761775	386.282	369.146	385.074867524	132	0	0.255380618650857	-0.384570620705807	0.384570620705807	0.255380618650857	0.961538461538462	1.5	2.03846153846154	35.4967843589136	9.96880292386734	2.28681279130543	-2.09275383629149	2.3868447979984	-2.25833689748631	6.3059881143362	0.095252424232302	1.8860680571827	957.971416244771	18.2587840661348	13.8518934907517	15.3637513827886	12.5248771432526	8.36866987845035	9.12459882446881	6.42519659103406	7.29806815197804	4.43443079684649	4.93838342752546	2.97870843125455	3.23068474659404	-2.43	1519100.31019329	17.0074652337531	6.70655898712524	3.302499605859	160.866496691124	16.0344346021157	5.81786277783503	0	0	5.90717972935151	0	4.79453718407182	0	0	0	47.4673480543115	48.2340145030925	21.6505589483276	11.2573794865455	4.79453718407182	34.9269222876516	0	10.3007671249535	0	18.883484075	5.73366747716219	64.1396546668725	0	22.3842824699395	11.0504560811685	5.81786277783503	0	23.201879780465	16.9329990794467	0	0	23.1996319216208	48.5309365476929	10.0452666274827	22.3842824699395	0	70.91	0	4.79453718407182	0	11.9490205584995	21.4265808970147	35.2259257157915	0	12.1327341369232	36.3982024107697	10.3007671249535	28.9355472576272	0	12.0423606085506	15.9950437330282	4.30023352107738	9.97929087581535	0.184688453570729	15.0333285197135	2.02060984379978	0	0	0.15	26	4	4	1	0	1	2	1	3	2	3	6	4	1	0	1	4	5.1299	106.5853	4.71376814597145
CHEMBL1927739	Nc1c(NC(=O)CCl)ccc2c1C(=O)c1ccccc1C2=O	12.6109092953025	-0.441387261694801	12.6109092953025	0.072981229528849	0.560431192395864	314.728	303.64	314.045819892	110	0	0.238854302420383	-0.396422266484333	0.396422266484333	0.238854302420383	1	1.63636363636364	2.27272727272727	35.4956635807977	9.82725458619615	2.31484243060699	-2.20146895244322	2.34150331208355	-2.23417995283781	6.31502883621681	-0.113468446997309	2.16984162202407	830.135785911256	15.853006672199	11.3512680099147	12.1071969559332	10.5409125578588	6.50989607450889	7.04441855833374	4.83499776573057	5.10225900764299	3.52897431512205	3.77171388119626	2.50486333966726	2.57167865014537	-2.66	111708.565672791	14.2845414053188	5.2725109028263	2.06584003859575	130.620020037252	11.0504560811685	5.88000344497034	11.5664898927299	5.90717972935151	0	0	14.3836115522155	0	0	11.6009398902325	24.2654682738464	12.1327341369232	16.690354475091	16.9382240410641	14.3836115522155	40.449382061681	0	0	0	0	16.9304595261389	58.6520083775576	0	0	11.0504560811685	11.3747725493671	0	11.6009398902325	23.3536730670517	4.79453718407182	0	31.8428803349316	36.3982024107697	0	0	0	89.26	5.90717972935151	14.3836115522155	0	39.9481688704613	11.126902983394	0	12.1327341369232	24.2654682738464	0	5.31678860400633	17.3346073673947	0	5.44249360487997	36.4853768180528	2.50994976694381	7.36043861629014	-1.25761607144303	9.57046837638739	0	0	0	0.0625	22	3	5	1	0	1	2	0	2	4	2	6	2	0	0	0	3	2.2215	83.5111	5.78251605578609
CHEMBL2297189	Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(=O)c(/C=C/c2ccco2)n[nH]1	12.2263683292417	-0.518982359498232	12.2263683292417	0.118390871266202	0.561843020077338	380.795	367.691	380.078851336	134	0	0.300212317801969	-0.465007379821145	0.465007379821145	0.300212317801969	1.18518518518519	2	2.7037037037037	35.4956917239256	10.1498244664347	2.11917053320754	-2.01690752276834	2.22729670532723	-2.18681909542523	6.30166259532065	0.557067598334379	1.64770135737709	1159.5424565635	18.8027541405048	13.8341683970227	14.5900973430411	13.097356788324	7.90159838422864	8.27956285723787	5.57130283877019	6.00773861924217	3.72908755847981	3.9810638738193	2.41386962314888	2.53985778081862	-3.65	2478846.68455504	16.7988944258612	6.92695792374156	3.51014824661122	157.476606190518	10.1508184142155	11.5781101967095	5.69392799484846	5.94833928098649	0	5.55926689505201	4.79453718407182	5.09868180830104	19.8631450726945	0	23.7336740271557	36.4175084875142	16.6524518738999	11.9570909904875	4.41715093705335	29.5708428817353	0	24.9618268809955	0	0	5.73366747716219	75.5583452814584	0	17.205718767532	11.2929343722142	5.81786277783503	0	11.6009398902325	24.9618268809955	0	0	11.4541754137229	57.9394205959955	5.02263331374133	29.3577589811997	0	115.62	5.55926689505201	4.79453718407182	0	11.642267275835	22.2946715052993	5.563451491697	17.0209860376181	36.4078554491419	12.1327341369232	20.2800239458503	21.751758304448	6.48770013629521	5.90230714672389	16.1955163094214	11.7266652270512	7.07931457972727	1.02855863224829	12.3464939382613	4.67788847471582	0	0	0	27	3	8	0	0	0	1	3	4	7	2	9	4	0	0	0	4	3.0166	102.2691	5.25090611206869
CHEMBL2159756	Nc1cc(Br)c(-c2nnc(CCC(=O)c3nc4ccccc4[nH]3)o2)c(Br)c1	12.3976370157286	-0.110374281535898	12.3976370157286	0.110374281535898	0.313640334467532	491.143	478.039	488.943598856	136	0	0.249515933346585	-0.420613111698656	0.420613111698656	0.249515933346585	1.14814814814815	1.88888888888889	2.62962962962963	79.9197638947935	10.1779697180026	2.17591090913491	-2.03838091334676	2.35908861452445	-2.03147473028434	9.10917482359024	0.097137954347758	1.48993030954437	1095.57817969669	18.9658908473214	13.8697317601465	17.0417248383759	13.008040390847	8.06259682305518	9.64859336216988	5.88623916644688	7.59491296479593	3.96457299623373	5.21540903018692	2.67643122714263	4.23749123428529	-2.52	2091400.05906723	17.8720405789363	7.24118592697902	3.6499965068214	170.189477611225	15.1347969351627	0	11.6076494443649	11.7814478440518	0	0	4.79453718407182	4.98397852094721	0	10.1973636166021	12.1327341369232	56.1253560697451	27.4744685522004	16.5968529269295	9.21168812112517	54.3639204521797	0	20.1653206584965	0	12.841643245852	5.73366747716219	57.0587698624603	0	11.4541754137229	5.73366747716219	5.68738627468356	0	31.8598877958987	25.9485656048614	6.42082162292601	0	22.9304872270237	49.7607923794878	0	22.4875768489554	0	110.69	0	4.79453718407182	0	12.2040665692909	35.2775117313583	19.9788404668974	0	12.1327341369232	24.2654682738464	52.0252084543952	10.1508184142155	7.18821279890801	6.89826911072523	19.7421581123759	8.1041924061355	8.71779876828221	0.949796479924998	11.0259399015435	0.540299088771312	0	0	0.111111111111111	27	3	7	0	0	0	2	2	4	6	2	9	5	0	0	0	4	4.5356	108.2916	5.50999935810905
CHEMBL2017974	Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1	13.64375548023	-4.58769998740237	13.64375548023	0.126741780045352	0.819735391474317	410.4	389.232	410.167808572	156	0	0.416754583156797	-0.383689164776289	0.416754583156797	0.383689164776289	0.896551724137931	1.51724137931034	2.13793103448276	19.4131904666098	10.0619382330647	2.34947327886911	-2.308586310636	2.37770604280356	-2.39118754958345	5.69190110243584	-0.136644090797616	1.81853699236264	830.910331176062	20.4325106525018	15.6527133037061	15.6527133037061	13.9148348036119	9.29205559352634	9.29205559352634	6.76273620745632	6.76273620745632	4.83629064163091	4.83629064163091	3.32939787036216	3.32939787036216	-2.66	4257985.47061853	19.6475667409666	7.99226626949658	4.3488520064737	165.003512696123	25.0072128464632	11.6357255556701	0	5.94833928098649	0	6.17629851744348	0	9.96795704189442	18.1552236639717	0	0	6.06636706846161	44.005687755422	37.6849073445971	22.6449710506246	17.5840648366566	0	14.9519355628416	0	6.17629851744348	68.1400404205651	23.8930292002333	0	11.2573794865455	15.5334869388631	30.755309979681	0	0	67.5584890445436	15.6500244250436	0	5.563451491697	18.3295777085363	0	11.2573794865455	0	89.63	11.7397500091405	13.1712451430245	0	17.0752422643805	64.3727555405235	12.2632106400747	0	6.06636706846161	9.79981946170096	14.9519355628416	15.2073933847623	51.6690199090298	0	16.8240579333585	0	4.66562764229251	0.735110434465594	2.40076160556815	-3.46996236457546	4.42538483986085	0	0.5	29	2	8	0	2	2	0	2	2	8	1	11	3	0	2	2	4	1.8128	100.7414	5.27245874297144
CHEMBL465890	Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1	6.13242944950316	0.449226872847905	6.13242944950316	0.449226872847905	0.39737892453093	396.281	381.161	395.07045084	134	0	0.157268842532855	-0.398602128205324	0.398602128205324	0.157268842532855	0.814814814814815	1.59259259259259	2.33333333333333	35.498262310971	10.1127150025138	2.13818325396739	-2.13611022378405	2.33027048530367	-2.02316561463131	6.41714332899752	1.28095930708542	1.91597904777945	1146.13595509159	18.9658908473214	14.0785593672939	15.5904172593308	13.008040390847	8.15315994581357	8.90908889183202	6.01859790491427	6.83299815839548	4.05134259977877	4.79037187851679	2.803947848355	3.10203902997761	-3.02	1600197.25478339	17.3966384126616	6.94576076932914	3.47132464495996	165.50272805665	16.7841235583307	11.2106287124647	5.81786277783503	0	0	0	0	9.96795704189442	0	0	53.5337151227731	30.331835342308	16.9382240410641	21.2493536197825	0	57.1153028175833	0	9.96795704189442	0	0	16.7841235583307	70.7089373120988	0	11.2573794865455	16.7841235583307	22.8800216018857	0	23.201879780465	9.96795704189442	0	0	0	60.6636706846161	10.0452666274827	22.290780921778	0	89.85	0	0	0	0	43.9652313847658	11.2508377663806	0	24.2654682738464	36.3982024107697	5.31678860400633	44.6371717766838	0	12.1407009295062	9.46852086307774	4.20309474919955	16.5615699802776	0.566749181153943	18.4482531856738	0	0	0	0	27	5	5	0	0	0	3	1	4	5	3	7	3	0	0	0	4	5.5116	113.5435	5.50999935810905
CHEMBL465891	Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(F)cc3)nc2c1	13.1832987792097	-0.301874439093054	13.1832987792097	0.301874439093054	0.480503062563705	345.381	329.253	345.138973732	128	0	0.157268202300645	-0.398602128205324	0.398602128205324	0.157268202300645	0.846153846153846	1.57692307692308	2.30769230769231	19.1421435675715	10.1126694205004	2.1336588558254	-2.13208000267662	2.31489653574012	-2.02294356038639	5.93371107326597	0.627828420330136	1.91478203433168	1078.80351462487	18.0956473593183	13.7779451634743	13.7779451634743	12.597356788324	8.04751104264229	8.04751104264229	5.89660296651743	5.89660296651743	3.97596320918644	3.97596320918644	2.76328451960677	2.76328451960677	-3.67	1096410.47079275	15.8343432221716	6.32629781628498	2.99879809233626	149.061731005813	16.7841235583307	17.0278495535106	5.81786277783503	0	0	0	0	14.3583720895692	0	0	30.331835342308	36.3982024107697	16.9382240410641	11.2040869922998	4.39041504767482	33.9134230371182	0	9.96795704189442	0	0	16.7841235583307	72.5472585941236	0	11.2573794865455	16.7841235583307	27.2704366495605	0	0	9.96795704189442	0	5.8172208410459	0	66.7300377530777	0	22.290780921778	0	89.85	0	4.39041504767482	0	5.8172208410459	39.6073510319667	5.563451491697	12.1327341369232	24.2654682738464	30.331835342308	10.3007671249535	16.4513134752716	13.1832987792097	0	9.38372086797682	3.20737811791383	16.3719980576916	0.240077563930378	19.1135266132777	0	0	0	0	26	5	5	0	0	0	3	1	4	5	3	6	3	0	0	0	4	4.3439	103.4815	4.92999983548585
CHEMBL4087968	Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1	13.3051146566367	-0.48780891790633	13.3051146566367	0.214576997318926	0.443952219322369	390.418	371.266	390.149204068	146	0	0.255217948667661	-0.397042709916045	0.397042709916045	0.255217948667661	1.10344827586207	1.89655172413793	2.62068965517241	19.1421468848779	10.1117813972472	2.08978226781484	-2.08860997773376	2.19806774469433	-2.19981031681631	6.0528622106079	-0.116118087839178	1.54092377084829	1034.43773069604	20.6396174336883	15.4316851992782	15.4316851992782	14.008040390847	8.82351183738191	8.82351183738191	6.22011605598813	6.22011605598813	4.05798074582068	4.05798074582068	2.49977918716759	2.49977918716759	-4	3606228.17357366	19.7530864197531	9.27392257121987	5.7362962962963	166.828541719613	16.3672446851748	5.8172208410459	0	5.90717972935151	5.90717972935151	0	14.5730528890909	4.39041504767482	0	0	18.1991012053848	53.6011255009975	30.5779151476696	11.3747725493671	13.9794894158185	29.265152114904	0	10.3007671249535	0	6.54475640591258	11.0504560811685	95.5745861823514	0	0	16.3672446851748	15.7651875970419	0	0	16.7983379796502	11.3392935899844	5.8172208410459	21.4848916591628	73.0670108662145	0	6.07602010683388	0	97.11	11.7244005703974	13.9794894158185	0	17.2819522787186	12.1082078976096	17.1932700518556	18.2087542437571	48.8015425923681	6.06636706846161	15.6175557289599	5.73366747716219	13.3051146566367	0	28.1772696697131	5.34791307837359	8.27811815609857	-1.13175192037608	14.116114753053	6.4261137517303	0.314441188104157	0	0.045454545454546	29	4	6	0	0	0	2	1	3	4	3	7	6	0	0	0	3	3.3848	110.3253	5.67923077166131
CHEMBL4525550	Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	11.0487881603259	-0.82096450617284	11.0487881603259	0.026710128495843	0.481221938011126	319.233	310.161	319.055283008	118	0	0.299040459509872	-0.398522589561235	0.398522589561235	0.299040459509872	0.782608695652174	1.30434782608696	1.82608695652174	16.6365021566933	10.1728173223227	2.21867736461986	-2.07861120470735	2.3470446896666	-2.01472560106895	5.77272559870488	-0.393180339924696	2.50349134702743	821.583723562317	17.1458998910125	11.3325824136104	11.3325824136104	10.7906014556327	6.03100838628026	6.03100838628026	4.37436780421203	4.37436780421203	2.87665332065347	2.87665332065347	1.84086317304865	1.84086317304865	-3.76	102962.224453771	15.625492665094	5.92837658520198	3.28973652422051	127.337177373681	11.0504560811685	11.3747725493671	0	0	17.0621588240507	0	30.3429548062967	0	0	0	0	18.1991012053848	17.8201204116068	20.8363002149146	14.769933146453	34.1243176481014	0	0	0	0	11.0504560811685	66.7411572170664	0	0	11.0504560811685	34.1243176481014	0	0	14.769933146453	0	30.3429548062967	0	36.3982024107697	0	0	0	167.47	26.1447056958201	30.3429548062967	0	22.7495450987342	0	24.2654682738464	12.1327341369232	0	0	5.31678860400633	5.73366747716219	0	0	30.4528251997922	35.2833146633309	4.06445191062345	0	6.69940822625346	0	0	0	0	23	3	11	0	0	0	2	0	2	8	2	11	5	0	0	0	2	2.737	80.5423	5.14672777597932
CHEMBL1835365	Nc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)cc1	13.2761350991014	-3.88775464275216	13.2761350991014	0.133937547241119	0.438431340650543	455.337	440.217	454.00990882	140	0	0.227122951003461	-0.398726782585733	0.398726782585733	0.227122951003461	0.821428571428571	1.42857142857143	2.07142857142857	79.9187312562822	10.2564959177875	2.2517316636299	-2.12561936721151	2.29494265057583	-2.10022285818921	9.10300122737491	0.592629604430414	1.89521634765253	1257.88630599775	19.7254038713152	14.5026900348659	16.9051831549083	13.4306901216574	8.333750865178	10.6099123823298	6.07044590104641	8.85109785708267	4.09046498675829	6.30562175577887	2.68120157480609	4.23292788401385	-2.97	2552142.2415587	18.3959489495035	7.21477624578345	3.56025977357366	170.049250893302	11.0504560811685	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	28.0626780348726	60.6636706846161	15.8474920651995	15.9288849107503	8.41779698432894	53.9932337968015	0	9.96795704189442	0	9.92144345418702	11.0504560811685	77.2691243373717	0	0	11.0504560811685	17.1926353272022	0	15.9299438979493	18.3857540262234	9.8372531364175	0	0	87.1905677915588	0	11.0334014352325	0	97.97	9.8372531364175	8.41779698432894	0	15.739306232022	22.4081739845996	4.47271951583241	12.1327341369232	54.5973036161545	6.06636706846161	31.2146895438501	5.73366747716219	27.3404817148835	3.32016179445788	9.05842108371126	2.92760448160746	8.08756703146225	0.15869460978836	20.4948239268414	0	0	-3.88775464275216	0	28	3	6	0	0	0	3	1	4	6	2	8	4	0	0	0	4	4.5509	113.2689	5.63264407897398
CHEMBL1835374	Nc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc1	13.2396268323823	-4.0335879760855	13.2396268323823	0.070521069538926	0.402031236687218	394.431	379.311	394.08997494	140	0	0.227125115524563	-0.398726782585733	0.398726782585733	0.227125115524563	0.821428571428571	1.42857142857143	2.07142857142857	32.2279266719666	10.2564893000911	2.25270864130192	-2.12494127807311	2.29008858804351	-2.10120688333322	7.911652008803	0.591406284362991	1.89521634765253	1257.88630599775	19.7254038713152	14.5026900348659	15.3191866157936	13.4306901216574	8.333750865178	9.8169141127724	6.07044590104641	7.93542232829098	4.09046498675829	5.77695624274064	2.68120157480609	3.96859512749474	-3.52	2552142.2415587	17.8720405789363	6.89625339767094	3.36970557275847	160.347238690587	11.0504560811685	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	60.6636706846161	11.3747725493671	15.9288849107503	12.8082120320038	38.0632898988522	0	9.96795704189442	0	9.92144345418702	11.0504560811685	78.6136256625852	0	0	11.0504560811685	21.583050374877	0	0	18.3857540262234	9.8372531364175	5.8172208410459	0	82.7178482757264	0	11.0334014352325	0	97.97	15.6544739774634	12.8082120320038	0	15.739306232022	22.4081739845996	12.1327341369232	12.1327341369232	48.5309365476929	0	15.2847456459007	5.73366747716219	39.5776113162993	0	8.70157501889645	2.75564680964979	7.85990141360433	-0.44762512353085	18.3364785411665	0	0	-4.0335879760855	0	28	3	6	0	0	0	3	1	4	6	2	8	4	0	0	0	4	3.9275	105.5269	5.68824613894425
CHEMBL1835254	Nc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc1	13.1801411459646	-3.85016205015957	13.1801411459646	0.121087962962963	0.525989753625924	376.441	360.313	376.099396752	134	0	0.227121627382704	-0.398726782585733	0.398726782585733	0.227121627382704	0.740740740740741	1.33333333333333	2	32.2279265511384	10.2564966553821	2.24900100141659	-2.12414763570606	2.28745306623991	-2.09948741376258	7.91164950110944	0.59265049619286	1.906499523515	1207.93075958838	18.8551603833121	14.2020758310463	15.018572411974	13.03684327154	8.23408502615043	9.71724827374482	5.92957828000004	7.79455470724462	4.02003238464411	5.70652364062645	2.66710014120583	3.9755457706702	-3.45	1811717.44958045	16.9884968133891	6.69496204935103	3.32086520882863	156.181703287661	11.0504560811685	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	48.5309365476929	11.3747725493671	15.9288849107503	8.41779698432894	38.0632898988522	0	9.96795704189442	0	9.92144345418702	11.0504560811685	78.8627718900009	0	0	11.0504560811685	17.1926353272022	0	0	18.3857540262234	9.8372531364175	0	0	88.784215344188	0	11.0334014352325	0	97.97	9.8372531364175	8.41779698432894	0	15.739306232022	22.4081739845996	0	0	72.7964048215393	6.06636706846161	15.2847456459007	5.73366747716219	26.3602822919291	0	9.06191735953641	2.93833215230537	8.10491490170466	0.168818972033258	22.2992297059841	0	0	-3.85016205015957	0	27	3	6	0	0	0	3	1	4	6	2	7	4	0	0	0	4	3.7884	105.5689	5.23433144524099
CHEMBL3594041	Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)cc1	13.917552349146	-3.981556900908	13.917552349146	0.129818961535231	0.322500816163442	467.55	446.382	467.130362532	168	0	0.268196736909033	-0.507966244930882	0.507966244930882	0.268196736909033	0.764705882352941	1.44117647058824	2.14705882352941	32.2334282754055	10.0219224117451	2.27950963967834	-2.25737617387316	2.37793343600585	-2.26194062812631	7.92807699011227	0.475173946064295	1.74944828132816	1568.2084563307	23.7085315344407	18.0360407724944	18.8525373534221	16.4306901216574	10.5747932319977	12.0148565607984	7.78290867016504	9.56959424228248	5.5469901357311	7.30310579461404	3.85819213969155	5.36644603839728	-4.36	65535944.007774	21.4838569677398	8.53221316282703	3.93101859844117	197.158732262198	10.8401948720029	5.74951183328391	0	0	10.0232911534076	0	4.98397852094721	12.7230129756252	0	0	36.3982024107697	77.8569407364717	17.2704540607614	21.7869567425012	13.5243243791696	37.9883749095393	0	4.98397852094721	0	4.89548347551778	10.0388834684584	109.325083735461	0	16.8764148166779	10.0388834684584	17.0621588240507	5.74951183328391	0	18.5083029001169	10.0232911534076	0	0	114.220567210978	0	22.029827915475	0	96.52	10.0232911534076	13.5243243791696	0	10.6449953088017	27.9650837561317	11.126902983394	16.4379501282195	60.7941471877676	36.3982024107697	4.98397852094721	5.73366747716219	29.1715517462469	0	4.58502882055281	10.3188108282736	9.6840834413705	0.177535960388941	29.3577045264075	1.60350824433436	0	-3.981556900908	0	34	3	6	0	0	0	4	1	5	5	2	7	5	0	0	0	5	5.71660000000001	135.465	4.34678748622466
CHEMBL3925292	Nc1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1	13.3405007439283	-3.74251719051818	13.3405007439283	0.215608045687411	0.656201907135789	411.483	390.315	411.125277152	150	0	0.263943727320439	-0.491230856799859	0.491230856799859	0.263943727320439	1.10344827586207	1.89655172413793	2.6551724137931	32.2334275936785	10.1729021189155	2.30034803637979	-2.23348112827646	2.40601524323516	-2.31152563326045	7.92440958993229	0.322623504592293	1.46345759624294	1150.92424862543	20.0098609216914	15.7447052411482	16.561201822076	14.0200065191344	9.63464254742556	11.0747058762262	7.36775123298988	9.23006150901944	5.19265655445202	7.02008755262608	3.47126421896723	4.98500407789757	-3	8571097.72019313	18.0555555555556	6.80529300567108	3.33207357016881	168.711604645108	14.8876813680156	5.74951183328391	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	0	49.2398456566217	36.2006889098422	23.3865952863273	17.5718108751823	21.3980637027747	0	4.98397852094721	0	30.0758543904572	23.1905218388839	54.5521369728703	0	17.0732107438553	14.7757464222585	11.3747725493671	5.74951183328391	0	26.5534138757016	10.0232911534076	0	31.0710948369653	57.9740474634155	0	11.3236989105714	0	98.66	10.0232911534076	8.41779698432894	0	4.89548347551778	48.3748978410384	24.2958186595749	4.30521599129623	48.6614130508444	0	4.98397852094721	14.8876813680156	39.5723058235907	0	4.54008587326084	0	7.67136138691481	2.33028510375315	11.7439960332482	4.51931698790768	0.781832648509479	-3.74251719051818	0.285714285714286	29	2	7	1	1	2	2	1	3	6	1	8	4	1	0	1	5	3.779	109.4122	7.48148606012211
CHEMBL1835366	Nc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)c1	13.2842652431343	-3.89627149470899	13.2842652431343	0.135098786428152	0.438431340650543	455.337	440.217	454.00990882	140	0	0.227122951035204	-0.398666989154866	0.398666989154866	0.227122951035204	0.857142857142857	1.53571428571429	2.21428571428571	79.918731256282	10.2541192123243	2.25207566869227	-2.1269273190979	2.29664694279585	-2.10081873940057	9.10300122931201	0.59263127529286	1.91059971840665	1275.13630599775	19.7254038713152	14.5026900348659	16.9051831549083	13.4306901216574	8.333750865178	10.6099123823297	6.07390022474036	8.85455218077662	4.06640872554206	6.28156549456264	2.73117485551933	4.28290116472709	-2.97	2487111.26283044	18.3959489495035	7.21477624578345	3.56025977357366	170.049250893302	11.0504560811685	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	34.1290451033342	54.5973036161545	15.8474920651995	15.9288849107503	8.41779698432894	53.9932337968015	0	9.96795704189442	0	9.92144345418702	11.0504560811685	77.2691243373717	0	0	11.0504560811685	17.1926353272022	0	15.9299438979493	18.3857540262234	9.8372531364175	0	0	87.1905677915588	0	11.0334014352325	0	97.97	9.8372531364175	8.41779698432894	0	15.739306232022	22.4081739845996	4.47271951583241	12.1327341369232	54.5973036161545	6.06636706846161	31.2146895438501	5.73366747716219	27.3547850114819	3.31948532400119	9.0500293813513	2.90806697215923	8.09042144830296	0.145572916666667	20.5279104407458	0	0	-3.89627149470899	0	28	3	6	0	0	0	3	1	4	6	2	8	4	0	0	0	4	4.5509	113.2689	5.04527520902094
CHEMBL1835375	Nc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)c1	13.2432297363973	-4.04210482804233	13.2432297363973	0.063541666666667	0.402031236687218	394.431	379.311	394.08997494	140	0	0.227125115556306	-0.398666989154866	0.398666989154866	0.227125115556306	0.857142857142857	1.53571428571429	2.21428571428571	32.2279266719685	10.254113287836	2.25304868712058	-2.12626962633201	2.29195309172258	-2.10178985425618	7.91165217570344	0.591408030878024	1.91059971840665	1275.13630599775	19.7254038713152	14.5026900348659	15.3191866157936	13.4306901216574	8.333750865178	9.8169141127724	6.07390022474036	7.93887665198493	4.06640872554206	5.7528999815244	2.73117485551933	4.01856840820798	-3.52	2487111.26283044	17.8720405789363	6.89625339767094	3.36970557275847	160.347238690587	11.0504560811685	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	18.1991012053848	54.5973036161545	11.3747725493671	15.9288849107503	12.8082120320038	38.0632898988522	0	9.96795704189442	0	9.92144345418702	11.0504560811685	78.6136256625852	0	0	11.0504560811685	21.583050374877	0	0	18.3857540262234	9.8372531364175	5.8172208410459	0	82.7178482757263	0	11.0334014352325	0	97.97	15.6544739774634	12.8082120320038	0	15.739306232022	22.4081739845996	12.1327341369232	12.1327341369232	48.5309365476929	0	15.2847456459007	5.73366747716219	39.5974745083801	0	8.69318331653649	2.73610930020156	7.85308321139742	-0.462703808120024	18.3749582996468	0	0	-4.04210482804233	0	28	3	6	0	0	0	3	1	4	6	2	8	4	0	0	0	4	3.9275	105.5269	5.70333480973847
CHEMBL1835255	Nc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)c1	13.1882712899975	-3.8586789021164	13.1882712899975	0.129792139077853	0.525989753625924	376.441	360.313	376.099396752	134	0	0.227121627414447	-0.398666989154866	0.398666989154866	0.227121627414447	0.777777777777778	1.44444444444444	2.14814814814815	32.2279265511403	10.2541198757764	2.24935513015582	-2.12550873037542	2.28939739940634	-2.1000949190633	7.91164966792441	0.592652166716835	1.92297373464754	1225.18075958838	18.8551603833121	14.2020758310463	15.018572411974	13.03684327154	8.23408502615043	9.71724827374482	5.93303260369399	7.79800903093856	3.99597612342787	5.68246737941022	2.71707342191907	4.02551905138344	-3.45	1765727.16072596	16.9884968133891	6.69496204935103	3.32086520882863	156.181703287661	11.0504560811685	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	36.3982024107697	42.4645694792313	11.3747725493671	15.9288849107503	8.41779698432894	38.0632898988522	0	9.96795704189442	0	9.92144345418702	11.0504560811685	78.8627718900009	0	0	11.0504560811685	17.1926353272022	0	0	18.3857540262234	9.8372531364175	0	0	88.784215344188	0	11.0334014352325	0	97.97	9.8372531364175	8.41779698432894	0	15.739306232022	22.4081739845996	0	12.1327341369232	60.6636706846161	6.06636706846161	15.2847456459007	5.73366747716219	26.376542579995	0	9.05352565717645	2.91879464285714	8.10708087725065	0.155697278911565	22.330371199259	0	0	-3.8586789021164	0	27	3	6	0	0	0	3	1	4	6	2	7	4	0	0	0	4	3.7884	105.5689	5.66756154008439
CHEMBL4176702	Nc1ccccc1NC(=O)/C=C/c1ccc(CNC2CC2c2ccccc2)cc1	12.0735673348898	-0.199694097788052	12.0735673348898	0.199694097788052	0.413621304523227	383.495	358.295	383.19976242	146	0	0.247938770344534	-0.397045541289245	0.397045541289245	0.247938770344534	0.96551724137931	1.68965517241379	2.44827586206897	16.1485569610149	10.1078514938134	2.36938887300973	-2.058859287972	2.40209234321197	-2.16665512244916	6.03025784210098	-0.111392206277767	1.25421551608151	996.091757780435	20.0538309960614	16.2147666982502	16.2147666982502	14.1866731858011	9.89717092374544	9.89717092374544	7.39168902392631	7.39168902392631	5.2120762890679	5.2120762890679	3.44192136825726	3.44192136825726	-3.37	9024132.61276662	18.9685762121636	8.7567653119134	5.12088436781569	171.00588931096	16.3672446851748	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	66.7300377530777	41.3199303417741	24.5805233880558	11.3747725493671	4.79453718407182	23.3579723855525	0	5.31678860400633	0	24.9253249041479	11.0504560811685	101.629146471926	0	0	16.3672446851748	11.3747725493671	0	0	11.9490205584995	11.3392935899844	0	29.0290821441784	84.9387919968348	0	6.07602010683388	0	67.15	0	4.79453718407182	0	5.90717972935151	23.3345194246765	12.1082078976096	23.6237447131539	18.2087542437571	24.2654682738464	53.0981466872439	5.73366747716219	0	0	12.0735673348898	6.41813164389275	10.6591106917535	0.435093187212942	26.7018087827075	4.52601388792483	0.852941138285377	0	0.16	29	4	4	1	0	1	3	0	3	3	3	4	7	1	0	1	4	4.5664	119.3878	4.93554201077308
CHEMBL4090313	Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1	13.3207950194085	-1.56985885573165	13.3207950194085	0.207417711304485	0.427896584274723	520.973	495.773	520.15134758	190	0	0.292522414701103	-0.397045539457433	0.397045539457433	0.292522414701103	1.02702702702703	1.75675675675676	2.48648648648649	35.4956922696181	10.064767768317	2.54851665611151	-2.3206633168618	2.4555097157202	-2.489043814137	6.30622011336116	-0.256311609377733	1.2115816461194	1355.15739460521	25.9929885848168	19.8301566570368	20.5860856030552	17.8698477104128	11.7864812456935	12.1644457187027	8.73485479967532	9.17129058014731	6.2465249546627	6.48162205745044	4.35731770113851	4.52942072509137	-3.92	277716540.947965	24.7602353929636	10.2142978246733	4.88547293277811	218.032779974595	25.8409705927749	6.54475640591258	0	5.90717972935151	17.6014706112736	0	19.2835212830659	0	0	0	35.8664081640789	54.4488425938543	22.6942927030479	30.2759227530765	23.8573374598156	46.3846379023377	0	5.31678860400633	0	18.7526891814092	35.7088861469574	88.44302554191	0	0	21.2671544160253	17.0621588240507	0	11.6009398902325	37.4800595229929	31.3946678342269	0	27.9057132820888	66.7300377530777	5.02263331374133	0	0	122.99	11.6942908819221	14.3836115522155	0	24.9038722705282	52.8462806731379	5.563451491697	4.89990973085048	66.7300377530777	0	10.6335772080127	26.8083332749948	11.5846878823701	6.17168367601429	39.979407672752	6.03916152310242	9.17010954230683	-2.66856581559147	18.8325667547887	0.672794077653076	0.745932464381956	0	0.222222222222222	37	4	9	0	2	2	3	0	3	6	3	10	6	0	1	1	5	3.4272	139.1003	4.94500413847086
CHEMBL4099358	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3oc2=O)cc1	12.518934607118	-0.704142167264045	12.518934607118	0.07680760173892	0.283724361710487	492.329	474.185	491.048068156	160	0	0.348705156304017	-0.422147485844249	0.422147485844249	0.348705156304017	0.9375	1.6875	2.4375	79.9187313131988	10.1068549073926	2.13999071121684	-2.08921961544201	2.19735836827165	-2.27424153322322	9.10302604655141	0.09459994610812	1.41863120197691	1380.40118449873	22.6645614600706	16.7236179155164	18.3096144546311	15.4018872409643	9.66948649358339	10.4624847631407	7.05065583674465	7.96633136553634	4.81705186286721	5.31030350158425	3.10944128040133	3.48823347801941	-3.91	17456442.3209178	21.326928118606	9.06977874368805	4.70378455511914	190.918628200561	20.7843956222282	11.1464716333392	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	40.1954121717958	54.0943880393899	21.9671516279068	11.3747725493671	14.006225305197	50.0883202621265	0	5.31678860400633	0	6.54475640591258	11.0504560811685	104.379602315613	0	0	21.9928310042528	11.3747725493671	0	15.9299438979493	11.814359458703	6.54475640591258	0	26.2794288432346	86.4808124584969	0	10.969244356107	0	114.43	11.5327660484295	14.3836115522155	0	18.0153876269611	27.9074683971712	10.0361710075294	6.06636706846161	66.7300377530777	0	26.563521105962	10.1508184142155	6.0392064086191	3.35665049755254	37.1031991086447	6.10143350219482	7.70056248044146	-0.832947959543447	20.4323651433992	0	0.182864152024957	0	0.041666666666667	32	4	7	0	0	0	3	1	4	5	3	8	5	0	0	0	4	4.32	126.6038	4.09269615116603
CHEMBL4069655	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccc(Br)cc4)cc3oc2=O)cc1	12.7679367962125	-0.747904082523976	12.7679367962125	0.104186447490331	0.151056788914163	598.453	574.261	597.089932968	200	0	0.348707346206409	-0.488772427228988	0.488772427228988	0.348707346206409	0.85	1.575	2.325	79.918731439278	10.1061046349559	2.14603953256322	-2.09362596432319	2.22218523603744	-2.27429376844391	9.10300266182477	0.094599245835594	1.19982007186186	1748.67553690022	28.0619026855692	21.1483740639253	22.73437060304	19.3513769837475	12.3372063690493	13.1302046386067	8.98328152219884	9.89895705099053	6.14900553437641	6.67767104741465	3.94378701042898	4.2081197669481	-4.89	1109222370.66016	26.7066021268023	11.8773497024027	6.38684275764961	237.454209750528	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	52.328146308719	65.7242065995485	28.0335186963684	11.3747725493671	18.743088258997	50.0883202621265	0	5.31678860400633	0	13.1516383704255	11.0504560811685	134.208522081156	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	15.9299438979493	11.814359458703	13.1516383704255	0	31.8428803349316	110.746280732343	0	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	18.0153876269611	40.263862194968	15.5996224992264	6.06636706846161	66.7300377530777	24.2654682738464	26.563521105962	14.8876813680156	12.2164085858659	3.40333319188199	37.8599222565468	6.08915065540368	8.53259734883758	-0.322361022473745	28.120259079171	0	0.517356571433411	0	0.064516129032258	40	4	8	0	0	0	4	1	5	6	3	9	8	0	0	0	5	5.899	157.3778	4.31104653736258
CHEMBL4078308	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3oc2=O)cc1	12.7785990291092	-0.77422492988649	12.7785990291092	0.126460847095733	0.141587832739707	588.447	565.263	587.101476196	206	0	0.348707346206409	-0.488771501191622	0.488771501191622	0.348707346206409	0.829268292682927	1.58536585365854	2.34146341463415	35.4982638155775	10.1061000808757	2.14724325765579	-2.09489316799017	2.24984963716572	-2.2742941100202	6.4152370264773	0.094599155915167	1.20218140272505	1819.90006402964	28.9321461735722	21.4489882677449	22.9608461597818	19.7620605862705	12.4428552722206	13.1987842182391	9.10527646059567	9.91967671407688	6.21976041707158	6.9587896958096	3.99257310551616	4.31326148956082	-4.79	1618279012.72641	27.7646644231191	12.1612152343341	6.6862075406079	244.19319459865	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	53.5337151227731	65.7242065995485	23.560799180536	21.4200391768498	18.743088258997	57.3602561446422	0	5.31678860400633	0	13.1516383704255	11.0504560811685	133.714702124345	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	23.201879780465	11.814359458703	13.1516383704255	0	31.8428803349316	100.207194148049	10.0452666274827	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	30.2052897331162	38.1192267162955	11.126902983394	6.06636706846161	84.9291389584626	0	10.6335772080127	38.0895611484806	11.1890092668783	11.9944650073541	37.8899190156245	6.92189620937146	8.23841026216505	-0.411623713410774	25.3527637875032	0	0.380715720069718	0	0.064516129032258	41	4	8	0	0	0	4	1	5	6	3	10	8	0	0	0	5	6.4433	159.6978	4.64359167296102
CHEMBL4061764	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccc(Cl)cc4)cc3oc2=O)cc1	12.7618874134965	-0.757356243017803	12.7618874134965	0.112240359390397	0.164978501169624	554.002	529.81	553.140448548	200	0	0.348707346206409	-0.488772423721771	0.488772423721771	0.348707346206409	0.85	1.575	2.325	35.4956924006976	10.1061031988434	2.14606157936583	-2.09357069354918	2.22172328314389	-2.27429374766213	6.30097899268812	0.094599226453937	1.19982007186186	1748.67553690022	28.0619026855692	21.1483740639253	21.9043030099437	19.3513769837475	12.3372063690493	12.7151708420586	8.98328152219884	9.41971730267083	6.14900553437641	6.4009818497159	3.94378701042898	4.06977516809873	-5.08	1109222370.66016	26.5240757175496	11.7555017693374	6.30800853000109	233.889928371768	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	47.9991423010022	65.7242065995485	28.5834324942773	11.3747725493671	18.743088258997	45.7593162544097	0	5.31678860400633	0	13.1516383704255	11.0504560811685	134.758435879065	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	11.6009398902325	11.814359458703	13.1516383704255	0	31.8428803349316	106.273561216511	5.02263331374133	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	18.0153876269611	45.2864955087093	11.126902983394	6.06636706846161	78.8627718900009	12.1327341369232	10.6335772080127	26.4886212582481	11.1946471269606	5.90994006728594	37.8430067488912	6.71149725868203	8.43180940931317	-0.353659247782387	27.5663053252469	0	0.474231089180324	0	0.064516129032258	40	4	8	0	0	0	4	1	5	6	3	9	8	0	0	0	5	5.78990000000001	154.6878	4.67182433856168
CHEMBL4063101	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccc(Cl)cc4Cl)cc3oc2=O)cc1	12.7812962454053	-0.777685461124799	12.7812962454053	0.129109046259084	0.141587832739707	588.447	565.263	587.101476196	206	0	0.348707346206409	-0.488716265545186	0.488716265545186	0.348707346206409	0.878048780487805	1.65853658536585	2.41463414634146	35.4968375929705	10.106096249962	2.14812913967916	-2.0973015190635	2.24937498466881	-2.27429528412651	6.3459792279005	0.094599166259987	1.20599138483043	1819.90006402964	28.9321461735722	21.4489882677449	22.9608461597818	19.7620605862705	12.4428552722206	13.1987842182391	9.09254683752607	9.93618274473866	6.23969689215077	6.82664250613072	3.99631188193388	4.45936028332496	-4.79	1586530958.8694	27.7646644231191	12.1612152343341	6.6862075406079	244.19319459865	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	53.5337151227731	60.1607551078515	39.1695172997156	11.3747725493671	18.743088258997	57.3602561446422	0	5.31678860400633	0	13.1516383704255	11.0504560811685	133.714702124345	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	23.201879780465	11.814359458703	13.1516383704255	0	31.8428803349316	100.207194148049	10.0452666274827	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	30.2052897331162	38.1192267162955	11.126902983394	6.06636706846161	84.9291389584626	0	10.6335772080127	38.0895611484806	11.1886997675642	12.1234658790298	37.897769612174	7.04248583340774	8.15086787328749	-0.428190144388467	25.243732661585	0	0.336724072895836	0	0.064516129032258	41	4	8	0	0	0	4	1	5	6	3	10	8	0	0	0	5	6.4433	159.6978	4.51999305704285
CHEMBL4101210	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc1	13.0716739970115	-0.784362415857309	13.0716739970115	0.135251536247727	0.182917339229715	537.547	513.355	537.169999088	200	0	0.348707346206409	-0.488772409503037	0.488772409503037	0.348707346206409	0.85	1.575	2.325	19.1421489751165	10.106098387854	2.1461525193374	-2.09339752049753	2.21909209342636	-2.27429395685435	6.05328286436137	0.094598697863978	1.19982007186186	1748.67553690022	28.0619026855692	21.1483740639253	21.1483740639253	19.3513769837475	12.3372063690493	12.3372063690493	8.98328152219884	8.98328152219884	6.14900553437641	6.14900553437641	3.94378701042898	3.94378701042898	-5.44	1109222370.66016	26.1784294347549	11.5256723790391	6.15976065126196	227.752197547813	25.5212585760282	29.320086272182	0	0	11.814359458703	5.62558631907799	9.58907436814364	9.18495223174664	0	0	36.3982024107697	65.7242065995485	23.560799180536	11.3747725493671	23.1335033066719	34.1583763641772	0	5.31678860400633	0	13.1516383704255	11.0504560811685	135.553023406369	0	5.74951183328391	26.7296939580529	15.7651875970419	5.74951183328391	0	11.814359458703	13.1516383704255	5.8172208410459	31.8428803349316	106.273561216511	0	10.969244356107	0	123.66	11.5327660484295	18.7740265998903	0	36.0225105741621	28.0739600888128	11.126902983394	18.1991012053848	78.8627718900009	0	10.6335772080127	14.8876813680156	24.1548164670129	0	37.794676727018	6.01158178488027	8.14384386781485	-0.772847919694623	25.9835803140351	0	0.351015425600078	0	0.064516129032258	40	4	8	0	0	0	4	1	5	6	3	9	8	0	0	0	5	5.2756	149.6358	4.1252283628157
CHEMBL4075656	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4cccc(Cl)c4Cl)cc3oc2=O)cc1	12.7834676745731	-0.78033366028815	12.7834676745731	0.131180180468912	0.141587832739707	588.447	565.263	587.101476196	206	0	0.348707346206409	-0.488715322658196	0.488715322658196	0.348707346206409	0.878048780487805	1.65853658536585	2.4390243902439	35.4982640107387	10.1060953935125	2.14918297269959	-2.09901107156888	2.27423344475747	-2.2742955954017	6.41990077700592	0.094599166278487	1.20981511238458	1819.90006402964	28.9321461735722	21.4489882677449	22.9608461597818	19.7788973386761	12.4488383363643	13.2047672823828	9.06975703956049	9.85492163931033	6.25615570131154	7.11419777414008	4.01750603545989	4.39215774547106	-4.79	1656360278.43881	27.7646644231191	12.1612152343341	6.51413374974446	244.19319459865	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	59.6000821912347	54.0943880393899	29.124250672233	21.4200391768498	18.743088258997	57.3602561446422	0	5.31678860400633	0	13.1516383704255	11.0504560811685	133.714702124345	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	23.201879780465	11.814359458703	13.1516383704255	0	31.8428803349316	100.207194148049	10.0452666274827	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	30.2052897331162	43.6826782079925	5.563451491697	6.06636706846161	84.9291389584626	0	10.6335772080127	38.0895611484806	11.1879914752686	12.2563840851454	37.9040082239587	6.86681059887696	8.10060113615464	-0.439553993329242	25.3681896235348	0	0.311124405945722	0	0.064516129032258	41	4	8	0	0	0	4	1	5	6	3	10	8	0	0	0	5	6.4433	159.6978	4.36673358884458
CHEMBL4075887	Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccccc4Cl)cc3oc2=O)cc1	12.7667560589604	-0.763464973419463	12.7667560589604	0.116959692763576	0.164978501169624	554.002	529.81	553.140448548	200	0	0.348707346206409	-0.488716280208152	0.488716280208152	0.348707346206409	0.875	1.625	2.4	35.4956926395027	10.1060987506804	2.14715638647292	-2.09570264026867	2.23232458825431	-2.27429514888572	6.30875053139262	0.094599236687381	1.20775483691021	1765.92553690022	28.0619026855692	21.1483740639253	21.9043030099437	19.3682137361531	12.343189433193	12.7211539062023	8.94822489278575	9.35542501952636	6.18242198602679	6.55114970977074	3.97302454170069	4.16331238983989	-5.08	1127291368.62119	26.5240757175496	11.7555017693374	6.13849173553719	233.889928371768	25.5212585760282	23.5028654311361	0	0	11.814359458703	5.62558631907799	9.58907436814364	4.79453718407182	0	0	54.0655093694638	54.0943880393899	34.1468839859743	11.3747725493671	18.743088258997	45.7593162544097	0	5.31678860400633	0	13.1516383704255	11.0504560811685	134.758435879065	0	5.74951183328391	26.7296939580529	11.3747725493671	5.74951183328391	11.6009398902325	11.814359458703	13.1516383704255	0	31.8428803349316	106.273561216511	5.02263331374133	10.969244356107	0	123.66	11.5327660484295	14.3836115522155	0	24.622269591474	38.6796135441964	11.126902983394	6.06636706846161	72.7964048215393	18.1991012053848	10.6335772080127	26.4886212582481	11.1936293353509	6.17185914507719	37.8570959572254	6.65641164818753	8.29400028330276	-0.381589527700854	27.5817311612785	0	0.404639775056329	0	0.064516129032258	40	4	8	0	0	0	4	1	5	6	3	9	8	0	0	0	5	5.78990000000001	154.6878	4.16653413982931
CHEMBL4162637	Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1	12.3712789616863	-0.153940991675965	12.3712789616863	0.153940991675965	0.580225614474412	357.457	334.273	357.184112356	136	0	0.255216671713357	-0.397045539457433	0.397045539457433	0.255216671713357	0.925925925925926	1.62962962962963	2.37037037037037	16.1491778870242	10.1050966025693	2.36962018389567	-2.08836586793052	2.4021079699151	-2.1736135354649	6.05219895834958	0.102211034292753	1.30339448827568	921.868202662795	18.6396174336883	15.060066159871	15.060066159871	13.2035099382067	9.23648732122248	9.23648732122248	6.97857086697526	6.97857086697526	5.01165464171063	5.01165464171063	3.31746630860363	3.31746630860363	-3.11	3492481.09897626	17.3111584155992	7.63990758554945	4.17909841015021	158.965608114351	16.3672446851748	0	0	0	5.90717972935151	0	4.79453718407182	0	0	0	54.5973036161545	41.8131928801664	24.0679547729189	11.3747725493671	4.79453718407182	17.2819522787186	0	5.31678860400633	0	24.9253249041479	11.0504560811685	95.553126365092	0	0	16.3672446851748	11.3747725493671	0	0	11.9490205584995	6.54475640591258	0	33.8236193282502	78.8627718900009	0	0	0	67.15	0	4.79453718407182	0	5.90717972935151	28.8979709163735	6.54475640591258	17.54772460632	12.1327341369232	36.3982024107697	40.9654125503207	5.73366747716219	0	0	12.3712789616863	6.45095238823334	10.2641840096196	0.464190484506141	26.125452423599	1.18353230759196	0.807076091430348	0	0.173913043478261	27	4	4	1	0	1	3	0	3	3	3	4	6	1	0	1	4	4.1668	109.6773	4.66374044798581
CHEMBL4096149	Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1	12.989402610447	-0.301711227528646	12.989402610447	0.063723138541445	0.460258729854641	444.51	419.31	444.19615426	168	0	0.255218905213577	-0.397045539457433	0.397045539457433	0.255218905213577	0.878787878787879	1.54545454545455	2.21212121212121	19.1421460700019	10.1312049598371	2.19842496841147	-2.35332261836387	2.20504126557441	-2.47901874004627	6.05442040553091	-0.125754722313185	1.30190828415658	1151.6692232935	23.2085315344407	18.0775694075275	18.0775694075275	15.9912036384414	10.728798602935	10.728798602935	7.78546716164836	7.78546716164836	5.58334033591051	5.58334033591051	3.66079791771516	3.66079791771516	-4.13	34267563.3447751	22.0778406461613	9.99447906238705	5.56958532213611	191.667694085126	20.8502755428695	5.8172208410459	0	5.90717972935151	5.90717972935151	0	9.58907436814364	4.39041504767482	0	0	24.2654682738464	60.1704081462238	43.5058834968647	11.3747725493671	13.9794894158185	34.9525383895876	0	4.89990973085048	0	0	42.1293914356693	95.8165487528131	0	0	15.950365812019	21.4525738717255	0	0	42.8932948132038	4.79453718407182	5.8172208410459	15.9214401674658	78.8724249283732	0	6.07602010683388	0	78.67	0	13.9794894158185	0	17.6315802997489	43.1172496647144	11.2508377663806	18.2087542437571	47.374132248454	24.2654682738464	10.2166983348568	5.73366747716219	12.989402610447	0	28.9505001097114	2.82352944248483	9.31104920834695	-0.58505687303545	20.5329545961244	3.21902377032216	2.59193046893208	0	0.153846153846154	33	3	6	0	1	1	3	0	3	4	2	7	5	0	1	1	4	4.0222	129.4766	5.66918053350416
CHEMBL4092753	Nc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1	13.3579794487358	-1.46363247629099	13.3579794487358	0.062346726909716	0.384466664692567	565.424	540.224	564.100832	190	0	0.292052337821061	-0.397045539457433	0.397045539457433	0.292052337821061	1	1.72972972972973	2.45945945945946	79.9187313938905	10.0657855284903	2.54410727219961	-2.32149419091689	2.45756319149897	-2.47263945395983	9.10301154708905	-0.256355343430865	1.21134696278875	1355.15739460521	25.9929885848168	19.8301566570368	21.4161531961515	17.8698477104128	11.8293744645069	12.6223727340643	8.70222116795456	9.61789669674625	6.23231675795013	6.72556839666717	4.38998488066611	4.7510701411236	-3.73	275380668.742931	24.9420385523114	10.3294167245624	4.95224341093417	221.597061353355	30.7408803236254	0	0	5.90717972935151	17.6014706112736	0	14.3836115522155	0	0	0	28.0626780348726	61.0181252390805	34.2525868027486	30.2759227530765	23.8573374598156	56.4010281847381	0	0	0	18.6287543984226	41.0256747509637	82.3296602523041	0	0	21.2671544160253	22.7495450987342	0	15.9299438979493	37.4800595229929	24.8499114283143	0	28.7630834133178	71.2027572689101	0	0	0	122.99	5.7871111525706	14.3836115522155	0	30.6871172168931	53.5110336340801	4.47271951583241	4.89990973085048	48.5309365476929	18.1991012053848	26.563521105962	15.2073933847623	12.5115105430207	3.45184594518131	40.1049493571389	5.57758451389198	9.13677614620416	-2.37624776348261	18.9976707758575	0.772201632752092	0.990375516102696	0	0.222222222222222	37	4	9	0	2	2	3	0	3	6	3	10	6	0	1	1	5	4.2487	143.1903	5.31695296176115
CHEMBL4082466	Nc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1	13.330201670958	-1.51807692073543	13.330201670958	0.041079365798605	0.419723554079246	520.973	495.773	520.15134758	190	0	0.292052585470802	-0.397045539457433	0.397045539457433	0.292052585470802	1	1.72972972972973	2.45945945945946	35.4956922696281	10.0647564724466	2.54436661784942	-2.3213471495246	2.45727725768063	-2.47262133024704	6.30595548052629	-0.256335884678191	1.21134696278875	1355.15739460521	25.9929885848168	19.8301566570368	20.5860856030552	17.8698477104128	11.8293744645069	12.2073389375161	8.70222116795456	9.13865694842655	6.23231675795013	6.46741386073786	4.38998488066611	4.56208790461898	-3.92	275380668.742931	24.7602353929636	10.2142978246733	4.88547293277811	218.032779974595	30.7408803236254	0	0	5.90717972935151	17.6014706112736	0	14.3836115522155	0	0	0	23.7336740271557	61.0181252390805	34.8025006006575	30.2759227530765	23.8573374598156	52.0720241770213	0	0	0	18.6287543984226	41.0256747509637	82.8795740502131	0	0	21.2671544160253	22.7495450987342	0	11.6009398902325	37.4800595229929	24.8499114283143	0	28.7630834133178	66.7300377530777	5.02263331374133	0	0	122.99	5.7871111525706	14.3836115522155	0	30.6871172168931	58.5336669478214	0	4.89990973085048	66.7300377530777	0	10.6335772080127	26.8083332749948	11.6301928899286	6.18135231456024	40.0204349859969	6.02407915386676	8.96638788257583	-2.49135407349633	18.5599755310465	0.72966691052987	0.907042182769362	0	0.222222222222222	37	4	9	0	2	2	3	0	3	6	3	10	6	0	1	1	5	4.1396	140.5003	5.4907974776689
CHEMBL3593631	Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1	13.3593763839456	-1.53293568292214	13.3593763839456	0.224744755516588	0.414309561343	551.397	528.213	550.085181936	184	0	0.292522376602162	-0.397045539457433	0.397045539457433	0.292522376602162	1	1.72222222222222	2.44444444444444	79.9187313782441	10.0657967936135	2.54843231025044	-2.32079590076648	2.4563929210839	-2.48335100231933	9.10301124573117	-0.256324399203432	1.27043570005716	1338.41613605051	25.2858818036303	19.1230498758502	20.7090464149649	17.3698477104128	11.3293744645069	12.1223727340643	8.386728253213	9.30240378200469	5.97156503565861	6.46481667437565	4.2322500519988	4.59333531245628	-3.73	167024403.545071	23.9860987170859	9.72821320276573	4.45810582136029	215.232119238958	25.8409705927749	6.54475640591258	0	5.90717972935151	17.6014706112736	0	19.2835212830659	0	0	0	28.0626780348726	61.0181252390805	21.28700877391	30.2759227530765	23.8573374598156	56.4010281847381	0	0	0	12.2079327754966	41.0256747509637	82.3296602523041	0	0	21.2671544160253	22.7495450987342	0	15.9299438979493	37.4800595229929	24.8499114283143	0	22.3422617903918	71.2027572689101	0	0	0	122.99	17.6014706112736	14.3836115522155	0	12.4519361352641	53.5110336340801	4.47271951583241	4.89990973085048	66.7300377530777	0	26.563521105962	15.2073933847623	12.4228073733538	3.43277849736358	40.1283201847485	5.53139784874443	8.88267179657982	-2.69406480498087	18.734478461255	0.686115410944709	0.542161898657712	0	0.192307692307692	36	4	9	0	2	2	3	0	3	6	3	10	5	0	1	1	5	3.8586	138.5733	5.35359627377693
CHEMBL4102475	Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1	13.2065986061678	-1.51731068292214	13.2065986061678	0.224744755516588	0.428792496318754	537.37	516.202	536.069531872	178	0	0.29252549340529	-0.397045539457433	0.397045539457433	0.29252549340529	1	1.71428571428571	2.42857142857143	79.918731362598	10.0811446040668	2.55943432421359	-2.21441800653929	2.46082206012801	-2.43746327676915	9.10301091814946	-0.180336387966894	1.264893478916	1321.68740165743	24.5787750224437	18.4159430946637	20.0019396337784	16.8698477104128	10.8293744645069	11.6223727340643	8.03317486261973	8.94885039141142	5.76622323439713	6.25947487311417	4.11232025293584	4.47340551339332	-3.73	119265489.574745	23.0325383961339	9.1388694255816	4.26992459721064	208.867177124561	25.8409705927749	6.54475640591258	0	5.90717972935151	17.6014706112736	0	19.2835212830659	0	0	0	28.0626780348726	54.5973036161545	21.28700877391	30.2759227530765	23.8573374598156	56.4010281847381	0	0	0	5.7871111525706	41.0256747509637	82.3296602523041	0	0	21.2671544160253	22.7495450987342	0	15.9299438979493	37.4800595229929	24.8499114283143	0	15.9214401674658	71.2027572689101	0	0	0	122.99	17.6014706112736	14.3836115522155	0	25.6657000642899	33.8764480821282	4.47271951583241	4.89990973085048	66.7300377530777	0	26.563521105962	15.2073933847623	12.1694060128096	3.41324724736358	39.8693078390694	5.51460772528764	8.85977884800485	-2.68856097845026	18.6811625183685	0	0.347717454213267	0	0.16	35	4	9	0	2	2	3	0	3	6	3	10	5	0	1	1	5	3.4685	133.9563	5.89619627904404
CHEMBL1429274	Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	10.9834229339884	-0.686846970269589	10.9834229339884	0.1375	0.501383465065036	274.236	264.156	274.0702048	102	0	0.299038197297917	-0.397046717547738	0.397046717547738	0.299038197297917	0.95	1.65	2.25	16.6334020498933	10.1846893662022	2.19296957219338	-2.0870402471342	2.32229702249712	-2.00282004316367	5.77254281678704	-0.39317087933264	2.4393826428888	686.907581919734	14.6983061338198	10.1462225063724	10.1462225063724	9.48607100299237	5.5315696143372	5.5315696143372	3.92792202150483	3.92792202150483	2.61895865072864	2.61895865072864	1.64628116752215	1.64628116752215	-3.16	29631.252863984	13.2758623740674	5.22441852217504	2.63572310883166	112.684201651181	11.0504560811685	5.68738627468356	0	0	11.3747725493671	0	20.2286365375311	0	0	0	12.1327341369232	18.1991012053848	6.06636706846161	27.2877617154641	9.84662209763534	28.4369313734178	0	0	0	0	11.0504560811685	62.6932060167624	0	0	11.0504560811685	28.4369313734178	0	0	9.84662209763534	0	20.2286365375311	0	42.4645694792313	0	0	0	124.33	9.84662209763534	20.2286365375311	0	17.0621588240507	11.3747725493671	6.06636706846161	12.1327341369232	24.2654682738464	0	5.31678860400633	5.73366747716219	0	0	20.2525555172074	24.4244620112865	6.04585837112623	0	10.1104574337132	0	0	0	0	20	3	8	0	0	0	2	0	2	6	2	8	4	0	0	0	2	2.8288	73.8879	4.82506840647156
CHEMBL214051	Nc1ccccc1Nc1n[n+]([O-])c2ccccc2[n+]1[O-]	12.1949589002268	-0.128148148148148	12.1949589002268	0.128148148148148	0.407004763625923	269.264	258.176	269.091274592	100	0	0.465381280088587	-0.739353806348707	0.739353806348707	0.465381280088587	0.95	1.6	2.35	16.5025040855183	10.25390403992	2.20065016068518	-2.09886744126927	2.19215146656313	-2.43250852958565	5.70641570838679	-0.671577050696031	2.13192677928332	790.813568675558	14.1125196961929	10.3542897901342	10.3542897901342	9.66470379794645	5.90295123564409	5.90295123564409	4.19188591700474	4.19188591700474	2.89179356699699	2.89179356699699	1.89933211490769	1.89933211490769	-3.09	48012.9610199512	11.9701862869598	4.54052209711797	1.90550214430351	113.6037997257	16.1481735267168	5.68738627468356	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	24.2654682738464	18.1991012053848	10.9114779977217	5.68738627468356	9.57551857116628	28.3565132655861	0	5.09868180830104	0	0	11.0504560811685	58.9454425972475	0	0	20.6259746523348	17.3231118303536	0	0	5.09868180830104	0	10.4145060495546	0	48.5309365476929	0	11.0334014352325	0	104.82	0	10.4145060495546	0	16.981740716219	20.9502911205334	0	6.06636706846161	42.4645694792313	0	10.4154704123074	5.73366747716219	0.565648148148148	0	0.407933673469388	30.4530681531872	7.18856108801546	-0.128148148148148	13.3462704186613	0	0	0	0	20	3	7	0	0	0	2	1	3	5	2	7	2	0	0	0	3	0.8274	73.8001	4.79317412396815
CHEMBL888	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1	13.7008720710506	-3.71327522675737	13.7008720710506	0.114055623792727	0.612087372730036	263.2	252.112	263.071762272	100	0	0.351313798549758	-0.393564363221731	0.393564363221731	0.351313798549758	1.61111111111111	2.27777777777778	2.77777777777778	19.2858924975145	10.1132599455325	2.58983292794455	-2.20352299476757	2.41368282146237	-2.41350570666521	5.23343379772716	-0.140487614922833	2.41912197770163	506.83126955906	13.4996355210705	9.03248830527032	9.03248830527032	8.37424589119209	5.04475346305023	5.04475346305023	3.87108789342856	3.87108789342856	2.66355792151403	2.66355792151403	1.72286164809905	1.72286164809905	-1.58	10211.9576702414	12.866060785009	4.26461660497936	1.85465325350415	99.434046323247	20.6835852206436	11.9218291655833	6.1039663877483	6.22790117073487	0	11.6122725662981	4.56709964779136	4.79453718407182	13.7648086162968	0	0	6.06636706846161	6.19684357161308	6.60688196451292	23.7307478388311	5.81786277783503	0	9.55107816873857	0	24.3583631143261	12.3405494416751	22.74749122235	0	0	11.4234108753657	14.5986928731847	0	0	44.5014768665241	4.73686295380005	0	6.22790117073487	17.0577478241465	0	0	0	110.6	36.6549884770424	18.6818946742622	0	5.81786277783503	4.56709964779136	12.2632106400747	0	0	0	4.98397852094721	15.5770578258029	32.7018178382464	0	14.7181982237339	18.1038776035105	4.20968899596876	-3.8273308505501	1.15227513227513	-4.68790013227513	-0.787293477576216	0	0.555555555555556	18	4	7	0	1	1	0	1	1	7	3	9	2	0	1	1	2	-1.2886	54.859	6.38090666937326
CHEMBL803	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	11.5108706538171	-1.30993102796674	11.5108706538171	0.053697588603343	0.448930489231489	243.219	230.115	243.085520516	94	0	0.351212693833089	-0.393566853887659	0.393566853887659	0.351212693833089	1.47058823529412	2.17647058823529	2.70588235294118	16.5629865284138	10.1283018148958	2.43183433696467	-2.16223682336887	2.27365598894824	-2.35574503191836	5.2320827400169	-0.054897640285206	2.31969526582179	462.189702179671	12.5769857902601	8.80112322394145	8.80112322394145	8.04091255785876	5.01430427726521	5.01430427726521	3.7711079251974	3.7711079251974	2.64283414398818	2.64283414398818	1.7293735696353	1.7293735696353	-1.48	7816.79425634862	11.9896046761135	4.41447506313719	2.02566327373392	95.8972092695905	25.7901126154844	24.1297619410799	6.22790117073487	0	0	5.68974339820347	4.56709964779136	4.79453718407182	4.98397852094721	0	0	6.06636706846161	6.19684357161308	6.60688196451292	20.0564451383222	5.81786277783503	0	9.55107816873857	0	24.5398003339798	12.3405494416751	22.74749122235	0	0	11.4234108753657	5.81786277783503	0	0	49.7894414810185	4.73686295380005	0	6.22790117073487	17.0577478241465	0	0	0	130.83	36.8364256966962	15.0075919737532	0	5.81786277783503	0	4.56709964779136	12.2632106400747	0	0	4.98397852094721	15.5770578258029	6.18780517762661	0	14.9893093348451	28.1537018665491	4.62986331569665	0.053697588603343	1.37116402116402	-3.26637282690854	-0.452501810909549	0	0.555555555555556	17	5	8	0	1	1	0	1	1	8	4	8	2	0	1	1	2	-2.563	55.9188	4.31515463835559
CHEMBL50882	Nc1n[n+]([O-])c2ccccc2[n+]1[O-]	11.2574074074074	-0.353055555555555	11.2574074074074	0.200648148148149	0.416878745774846	178.151	172.103	178.049075432	66	0	0.458199074117063	-0.739366701678572	0.739366701678572	0.458199074117063	1.15384615384615	1.76923076923077	2.46153846153846	16.502175005177	10.294848777275	2.14712738473971	-2.05206361602652	2.0267919510697	-2.43531005247403	5.66689136491596	-0.671504449659323	2.96687293392415	471.24435007863	9.42228525188087	6.54488871337573	6.54488871337573	6.19837730275766	3.57560096645447	3.57560096645447	2.51422756035254	2.51422756035254	1.70797503593227	1.70797503593227	1.10860642672384	1.10860642672384	-2.11	1131.0684223072	7.53454018862279	2.44218822185513	0.993803460820216	72.9968433360278	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.73366747716219	4.73040764190623	0	0	12.1327341369232	6.06636706846161	10.9114779977217	0	9.57551857116628	16.981740716219	0	5.09868180830104	0	0	5.73366747716219	34.679974323401	0	0	15.3091860483285	5.94833928098649	0	0	5.09868180830104	0	10.4145060495546	0	24.2654682738464	0	11.0334014352325	0	92.79	0	10.4145060495546	0	16.981740716219	9.57551857116628	0	12.1327341369232	12.1327341369232	0	5.09868180830104	5.73366747716219	0.42037037037037	0	0.332407407407407	25.6731481481482	5.61887188208617	-0.353055555555555	6.30825774754346	0	0	0	0	13	2	6	0	0	0	1	1	2	4	1	6	0	0	0	0	2	-0.9162	44.0754	4.65169513695184
CHEMBL4169422	Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1I	14.0300387377173	-1.56844954648526	14.0300387377173	0.001532055723525	0.482588981518788	383.117	372.029	382.977832052	104	0	0.349809628119804	-0.391809667398293	0.391809667398293	0.349809628119804	1.52631578947368	2.15789473684211	2.68421052631579	126.91270437568	10.1269073342298	2.42732115028182	-2.19293923607064	2.36093620365488	-2.36296811410572	14.1119611913275	0.024381817250521	2.56788710137589	602.927828056088	14.3174727662663	9.49410334111678	11.6516016322931	8.87911651531029	5.27685293213577	6.35560207772393	4.07548218785688	5.23767287024436	2.97457663913957	3.80573216766333	1.97258442898526	2.39326859386245	-1.04	16817.8597724094	14.3708137940857	5.15103507218949	2.26239868164063	119.886376646266	21.0532496616843	29.8945102618978	0	0	0	5.68974339820347	4.56709964779136	9.18495223174664	4.98397852094721	0	0	22.5908706270681	11.7699481016823	10.1770642355783	19.7099972321969	28.4087334049031	0	9.55107816873857	0	18.2497736046446	12.3405494416751	31.6512848344412	0	0	11.4234108753657	10.2082778255098	0	22.5908706270681	43.6854750932702	0	3.5701822710654	6.04184082914796	22.3913591651723	0	0	0	121.6	36.3732728467791	19.398007021428	0	11.3909673079043	3.5701822710654	4.56709964779136	6.19684357161308	0	22.5908706270681	4.98397852094721	10.8401948720029	15.2878519463341	1.80780964033762	15.1917167422525	28.37152468086	4.2679025069287	-0.936457362265893	-1.41086481481482	-1.88488378684807	-0.741266219450744	0	0.4	19	5	7	1	0	1	0	1	1	7	4	9	2	0	0	0	2	-1.0775	71.8968	4.08149786036383
CHEMBL1254938	Nc1nc(N)c2nc(CNCCc3ccc(S(=O)(=O)O)cc3)cnc2n1	11.0027517119108	-4.16413030032708	11.0027517119108	0.051103320907771	0.343562931246874	375.414	358.278	375.111358404	136	0	0.294010788279618	-0.381663857994411	0.381663857994411	0.294010788279618	1.07692307692308	1.80769230769231	2.5	32.2397837427735	10.1448525972286	2.08853132549319	-2.06569234435213	2.14210573626212	-2.17666530121871	7.85421026669668	0.482896288858546	1.57341426278416	1039.03941019869	18.7338400397525	13.6235850767784	14.4400816577061	12.3255184061348	7.64508430960079	9.08514763840142	5.54639304176333	6.96793024221068	3.6189248841187	4.48680910123225	2.34522332737902	2.82524443697923	-2.89	609080.36858587	17.9177719682144	7.15456610130428	4.19533572531216	149.001859711946	16.7841235583307	0	16.981740716219	5.94833928098649	10.1181268590336	0	4.55274987369036	9.96795704189442	18.3857540262234	0	12.1327341369232	30.6617636574588	6.54475640591258	16.7862550419793	12.9705468580193	33.0482068562391	0	25.2527026877952	0	17.8610615043564	18.0120913602369	41.719691332005	0	0	16.7841235583307	11.7662020588215	0	0	39.4512173477207	23.0837048878721	0	11.2573794865455	35.3577953209773	0	11.163877938384	0	170	10.1181268590336	8.41779698432894	0	16.6616855343393	36.3681403679836	5.563451491697	12.1327341369232	18.3295777085363	0	25.2527026877952	16.0200848280147	30.9577625274287	0	16.2626091537554	3.2141017494961	13.6647368594773	0.232376834193334	6.04962363493263	2.26058021333725	1.10567266103972	-4.16413030032708	0.2	26	6	10	0	0	0	1	2	3	9	4	11	6	0	0	0	3	0.1632	95.6201	3.33724216831843
CHEMBL1254856	Nc1nc(N)c2nc(CNCCc3ccc(S(N)(=O)=O)cc3)cnc2n1	11.224973934133	-3.66413030032708	11.224973934133	0.058915820907771	0.416622523731517	374.43	356.286	374.127342816	136	0	0.237545438331701	-0.381663857994411	0.381663857994411	0.237545438331701	1.03846153846154	1.76923076923077	2.46153846153846	32.2331165433527	10.1448434850003	2.08082596090117	-2.06660794647006	2.14103998368202	-2.17859609941925	7.88759857853207	0.597463958470147	1.57341426278416	1037.44578215526	18.7338400397525	13.7537217504681	14.5702183313958	12.3255184061348	7.69821238416125	9.24453186208281	5.61633597027345	7.17775902774104	3.6495983922677	4.57882962567927	2.36293268556584	2.87837251153969	-2.89	609080.36858587	17.9177719682144	7.15456610130428	4.19533572531216	149.473890291333	16.7841235583307	0	16.981740716219	15.9716304343941	0	0	0	23.5247277638313	9.96795704189442	0	12.1327341369232	30.6617636574588	6.54475640591258	16.7862550419793	8.41779698432894	32.9533711506131	0	25.2527026877952	5.13897373760794	17.8610615043564	18.0120913602369	41.719691332005	0	0	21.9230972959386	11.7662020588215	0	0	34.8984674740304	22.9888691822462	0	11.2573794865455	35.3577953209773	0	11.163877938384	0	175.79	10.0232911534076	8.41779698432894	0	16.6616855343393	36.3681403679836	5.563451491697	12.1327341369232	18.3295777085363	0	25.2527026877952	16.6063086919323	22.4499478682661	0	16.5283323621709	8.31228921674258	13.7746690459257	0.250393415825987	6.45962363493263	2.31528542875675	1.15692266103972	-3.66413030032708	0.2	26	7	10	0	0	0	1	2	3	9	4	11	6	0	0	0	3	-0.436099999999999	97.1787	3.52287874528034
CHEMBL1255023	Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1	12.3967051638943	-4.22097590428219	12.3967051638943	0.035771358875533	0.221822907092695	494.537	472.361	494.148472184	180	0	0.294010788299315	-0.381663855293262	0.381663855293262	0.294010788299315	0.971428571428571	1.68571428571429	2.37142857142857	32.2397844772958	10.1301042022712	2.09993022185163	-2.08958437397953	2.15965707048137	-2.25173779144265	7.85422056668026	0.095385827599009	1.28779527157821	1476.36530047371	25.0014247532541	18.3412344440008	19.1577310249285	16.685691751441	10.4205756598786	11.8606389886793	7.55642084677816	8.97795804722551	5.04230668995425	5.9101909070678	3.2505445503789	3.73056565997912	-4.36	59206665.1601911	23.7866446857755	9.86644458310959	5.95976337032216	200.135280316059	22.100912162337	0	16.981740716219	5.94833928098649	16.0253065883851	0	9.34728705776219	9.96795704189442	18.3857540262234	0	12.1327341369232	48.3824755253927	17.7955941722931	23.3310114478919	17.7650840420911	44.6427728602741	0	25.2527026877952	0	17.8610615043564	23.3288799642433	71.5486110975484	0	0	22.100912162337	17.4535883335051	0	0	45.3583970770722	23.0837048878721	0	21.6153681623143	59.6232635948237	0	11.163877938384	0	199.1	10.1181268590336	13.2123341684008	0	22.5688652636908	41.9315918596806	11.2508377663806	12.1327341369232	42.5950459823827	0	30.5694912918015	16.0200848280147	31.1873563800027	0	28.7410783750005	6.0192656720683	14.8342129705474	-0.039613167231071	12.7532470293279	2.07477800395199	0.73398397394776	-4.22097590428219	0.136363636363636	35	7	12	0	0	0	2	2	4	10	5	13	8	0	0	0	4	1.4155	130.0153	3.30102999566398
CHEMBL1254939	Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1	12.4132340895141	-3.72097590428219	12.4132340895141	0.039903590280492	0.233431729186293	493.553	470.369	493.164456596	180	0	0.250791401205178	-0.381663855293262	0.381663855293262	0.250791401205178	0.942857142857143	1.65714285714286	2.34285714285714	32.2331172706045	10.1300987248784	2.09431833881057	-2.08984631030403	2.15890719135308	-2.25208795051953	7.88760900100109	0.09538732016485	1.28779527157821	1475.08108795857	25.0014247532541	18.4713711176904	19.2878676986182	16.685691751441	10.4737037344391	12.0200232123607	7.62636377528828	9.18778683275587	5.07298019810325	6.00221143151482	3.26825390856572	3.78369373453958	-4.36	59206665.1601911	23.7866446857755	9.86644458310959	5.95976337032216	200.607310895446	22.100912162337	0	16.981740716219	15.9716304343941	5.90717972935151	0	4.79453718407182	23.5247277638313	9.96795704189442	0	12.1327341369232	48.3824755253927	17.7955941722931	23.3310114478919	13.2123341684008	44.5479371546482	0	25.2527026877952	5.13897373760794	17.8610615043564	23.3288799642433	71.5486110975484	0	0	27.239885899945	17.4535883335051	0	0	40.8056472033819	22.9888691822462	0	21.6153681623143	59.6232635948237	0	11.163877938384	0	204.89	10.0232911534076	13.2123341684008	0	22.5688652636908	41.9315918596806	11.2508377663806	12.1327341369232	42.5950459823827	0	30.5694912918015	16.6063086919323	22.6175075931654	0	29.0006128233383	11.1448846863283	14.9422779805142	-0.010480935826113	13.2146934461589	2.12176716998878	0.77304647394776	-3.72097590428219	0.136363636363636	35	8	12	0	0	0	2	2	4	10	5	13	8	0	0	0	4	0.8162	131.5739	3.39794000867204
CHEMBL1254855	Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1	10.9881450766617	-4.20743679644267	10.9881450766617	0.02694480958186	0.485404164570406	347.36	334.256	347.080058276	124	0	0.294013061194489	-0.381663855293262	0.381663855293262	0.294013061194489	1.08333333333333	1.79166666666667	2.45833333333333	32.2397835855034	10.2815371588791	2.09346263659002	-2.07431179057036	2.16491475486349	-2.067368684581	7.85421771359497	0.482958291860546	1.78128691200264	1005.99910031712	17.3196264773794	12.2093715144053	13.025868095333	11.3255184061348	6.68797752841424	8.12804085721488	4.85359658119092	6.27513378163826	3.12694995337865	3.9948341704922	2.00532682804149	2.48534793764171	-3.05	227982.971193823	15.830857789739	5.86498584734783	3.30987645704389	136.271975483153	16.7841235583307	0	16.981740716219	5.94833928098649	10.1181268590336	0	4.55274987369036	9.96795704189442	18.3857540262234	0	0	24.2654682738464	5.68738627468356	23.3310114478919	12.9705468580193	38.7355931309226	0	19.9359140837888	0	11.4402398814304	16.7841235583307	36.156239840308	0	0	16.7841235583307	17.4535883335051	0	0	32.9064609418081	16.6628832649461	0	5.69392799484846	35.3577953209773	0	11.163877938384	0	170	10.1181268590336	8.41779698432894	0	16.6616855343393	29.0899486138286	0	30.4623118454595	0	0	25.2527026877952	16.0200848280147	30.9111183864259	0	16.0527583052788	3.0498613473167	13.1409686690049	0.169866407718105	5.62716634929658	1.5215920781893	0.317438586545729	-4.20743679644267	0.076923076923077	24	6	10	0	0	0	1	2	3	9	4	11	4	0	0	0	3	0.442999999999999	87.5361	3.30102999566398
CHEMBL1254767	Nc1nc(N)c2nc(CNc3ccc(S(N)(=O)=O)cc3)cnc2n1	11.210367298884	-3.70743679644267	11.210367298884	0.037148891214514	0.499711929618389	346.376	332.264	346.096042688	124	0	0.237547701100078	-0.381663855293262	0.381663855293262	0.237547701100078	1.04166666666667	1.75	2.41666666666667	32.2331163876425	10.2815180607947	2.08576851920308	-2.07566512726127	2.16160207992511	-2.11668603477988	7.88760548393198	0.597574696861737	1.78128691200264	1004.40547227368	17.3196264773794	12.339508188095	13.1560047690227	11.3255184061348	6.7411056029747	8.28742508089626	4.92353950970104	6.48496256716862	3.15762346152766	4.08685469493922	2.02303618622832	2.53847601220217	-3.05	227982.971193823	15.830857789739	5.86498584734783	3.30987645704389	136.74400606254	16.7841235583307	0	16.981740716219	15.9716304343941	0	0	0	23.5247277638313	9.96795704189442	0	0	24.2654682738464	5.68738627468356	23.3310114478919	8.41779698432894	38.6407574252967	0	19.9359140837888	5.13897373760794	11.4402398814304	16.7841235583307	36.156239840308	0	0	21.9230972959386	17.4535883335051	0	0	28.3537110681178	16.5680475593202	0	5.69392799484846	35.3577953209773	0	11.163877938384	0	175.79	10.0232911534076	8.41779698432894	0	16.6616855343393	29.0899486138286	0	12.1327341369232	18.3295777085363	0	25.2527026877952	16.6063086919323	22.4207345977679	0	16.3351780921741	8.14109444205334	13.2723566055094	0.193959378239647	6.03716634929658	1.5415920781893	0.348688586545729	-3.70743679644267	0.076923076923077	24	7	10	0	0	0	1	2	3	9	4	11	4	0	0	0	3	-0.1563	89.0947	3.25963731050576
CHEMBL727	Nc1nc2[nH]cnc2c(=S)[nH]1	5.40277777777778	0.297916666666667	5.40277777777778	0.297916666666667	0.501491383827143	167.197	162.157	167.02656616	56	0	0.200068939655502	-0.369307444274005	0.369307444274005	0.200068939655502	1.54545454545455	2.36363636363636	3.18181818181818	32.0919936360023	10.5542913261077	1.98628706285052	-1.90714676704173	2.06266381917217	-1.94255664961205	7.71250895714728	1.20175216484862	3.02430713638361	441.314657584135	7.84493498269124	5.45737601984303	6.27387260077076	5.2708569478291	2.96049369741866	3.36874198788252	2.05091800769742	2.45916629816129	1.30815341705534	1.6035646552048	0.86278253177978	1.11673085377364	-1.43	514.325039405107	6.29105681007546	2.02579435115782	0.874264769102456	66.6798429593036	15.7016245190566	10.157289985055	5.64717722076773	5.94833928098649	0	0	0	4.98397852094721	4.98397852094721	0	12.2178734430467	0	0	6.32732007476454	0	29.3300906624172	0	19.9359140837888	0	0	5.73366747716219	10.9679093422032	0	0	5.73366747716219	5.94833928098649	0	12.2178734430467	19.9359140837888	0	4.64058926743869	0	6.32732007476454	0	11.163877938384	0	83.38	0	0	0	0	21.7528064868092	0	6.32732007476454	0	0	19.9359140837888	17.9515409202089	0.508101851851852	4.93685185185185	13.3948611111111	0	6.66708333333333	0.297916666666667	0	1.52851851851852	0	0	0	11	4	5	0	0	0	0	2	2	4	3	6	0	0	0	0	2	0.59769	43.4858	5.74999985591871
CHEMBL488208	Nc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1ccc(Cl)cc1)N2	6.08494093732279	-0.058342939027463	6.08494093732279	0.058342939027463	0.679675871854751	393.834	377.706	393.099252432	140	0	0.230800673288523	-0.453595058570758	0.453595058570758	0.230800673288523	1.03571428571429	1.85714285714286	2.71428571428571	35.4956917806962	9.96975581733288	2.24513259674876	-2.18566919983536	2.38549882198482	-2.1466722967897	6.30106178014175	0.17364978823436	1.61441385362832	1084.45419896342	19.087211190881	14.7238180947062	15.4797470407246	13.6698364333955	8.77263392825242	9.15059840126165	6.53525962695304	6.97169540742503	4.7839301351204	5.03590645045989	3.35298401968133	3.47897217735107	-3.32	4672432.99958939	16.8248134466989	6.68680990330166	2.99298111824278	165.748425696422	20.5241819887686	12.0147063494481	23.1347492222379	6.79294230609983	0	0	0	14.9603617745301	0	0	23.7336740271557	41.458738325702	11.4434549366673	11.7535258319187	9.4737259076001	34.6357367233568	0	9.96795704189442	4.99240473263567	12.462662452074	17.8433983872683	64.9414258511311	0	11.4990236665678	20.5241819887686	17.3231118303536	11.4990236665678	11.6009398902325	22.4725843507649	0	0	23.589565435468	53.7842942866315	5.02263331374133	0	0	94.65	0	0	0	12.8347831352478	34.5160786003049	22.5880998194486	6.32732007476454	0	42.4645694792313	15.2847456459007	31.8007380076305	10.9376633391653	6.05634691655694	13.2355990795631	4.13228526048467	9.47533350227058	2.36318934097208	13.4641737554373	2.0538218099708	0.226031440023698	0	0.15	28	3	7	0	2	2	2	1	3	7	2	8	2	0	0	0	5	4.1186	107.6391	5.04287180232319
CHEMBL8771	Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O	10.0231004346183	-1.0910794595616	10.0231004346183	0.252913386033426	0.490199877002943	263.257	250.153	263.101839276	100	0	0.165565655507463	-0.391919764234414	0.391919764234414	0.165565655507463	1.26315789473684	2.05263157894737	2.73684210526316	16.3331777312743	10.1279887471059	2.35686003549332	-2.18170977248171	2.31021447054185	-2.29590260710173	5.80844154141415	0.028736980692907	2.10676436383694	652.818117914379	13.5685496218228	9.87905383401364	9.87905383401364	9.1302289553358	5.73762597962459	5.73762597962459	4.40868032739522	4.40868032739522	3.32898703558231	3.32898703558231	2.30191545533812	2.30191545533812	-2.03	35227.0922676224	12.0269917431986	4.26433707682557	1.68797892885636	107.407953955948	25.6203493094757	24.0519535678774	11.4650399986028	0	0	0	0	14.9519355628416	0	0	6.07602010683388	5.57310453006927	0	18.9760428684254	15.3195821845221	16.981740716219	0	19.519035210633	0	18.2497736046446	12.3405494416751	24.3037647864322	0	0	5.73366747716219	5.81786277783503	0	0	53.6534321351646	0	0	6.04184082914796	24.3037647864322	0	11.163877938384	0	130.31	18.2497736046446	10.2130547896814	0	12.4247447423479	16.7369824684533	0	12.6546401495291	10.6431197546252	0	14.9519355628416	10.8401948720029	1.60111111111111	0	12.0192620937264	28.9239859431427	6.97699530738221	0.252913386033426	-0.544953703703704	2.24441665091963	-0.307064121945074	0	0.363636363636364	19	5	8	1	0	1	0	2	2	8	4	8	2	0	0	0	3	-1.3963	65.9548	5.66958622665081
CHEMBL463426	Nc1nn(C(=O)Nc2ccc(Cc3ccccc3)cc2)c2ccccc12	12.5511434365732	-0.339157987141393	12.5511434365732	0.339157987141393	0.583198171421939	342.402	324.258	342.148061196	128	0	0.346644880156245	-0.381689841878211	0.381689841878211	0.346644880156245	0.884615384615385	1.53846153846154	2.30769230769231	16.1658490316546	10.0499960875483	2.13192004121846	-2.07236271667062	2.2035582476194	-2.20241202078159	6.00025841976001	0.251598667489589	1.50664135438371	1052.52605189108	17.9325106525018	14.0926860313051	14.0926860313051	12.7035099382067	8.38012753102173	8.38012753102173	6.10364411277212	6.10364411277212	4.26457445723131	4.26457445723131	2.95913489966112	2.95913489966112	-3.6	1520113.08924353	15.900403000806	6.72157951938172	3.14615220705142	150.615648729779	11.0504560811685	0	5.81786277783503	0	0	6.03111451233807	0	4.79453718407182	4.68180293514519	5.09868180830104	54.5973036161545	41.8131928801664	11.0736104891484	5.51670071761626	4.79453718407182	28.4392884969377	0	9.78048474344623	0	6.42082162292601	11.0504560811685	89.989674873395	0	0	11.0504560811685	16.2997862365904	0	0	15.8115992557843	6.42082162292601	0	11.126902983394	78.8627718900009	0	10.9029249320811	0	72.94	0	4.79453718407182	0	6.03111451233807	17.0219497701349	11.8070458373908	15.8087059185392	0	66.7300377530777	22.5482045492306	5.73366747716219	1.29419341038885	0	12.5511434365732	7.7670634500257	9.72175461754681	0.341628734005108	25.1343416857487	0.856541332378273	0	0	0.047619047619048	26	3	5	0	0	0	3	1	4	4	2	5	3	0	0	0	4	4.2895	104.2521	4.86966623150499
CHEMBL2386426	Nc1sc(-c2ccc(Br)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1	13.2466629223706	0.022742294448644	13.2466629223706	0.022742294448644	0.496133809981844	461.812	443.668	460.001173976	138	0	0.256994343891535	-0.389892808570277	0.389892808570277	0.256994343891535	1	1.59259259259259	2.22222222222222	79.9187312472565	9.97142031298023	2.28601885633521	-2.16744054642914	2.45450452401453	-2.27828108741986	9.10300054637901	0.079481369390599	1.90868025522824	976.666250802941	18.9658908473214	14.544218669899	17.7026407359598	13.0417138956582	8.77780878317533	10.7652681066696	6.55853054248244	8.96284069306936	4.7819286887244	6.63055841600716	3.43592392475146	4.9135015692268	-1.82	2350177.71269803	18.5390015720696	7.66144124245397	3.63823776979381	175.436894520273	10.6335772080127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	51.7963520620283	48.2340145030925	33.0254643267972	10.5645334683849	4.79453718407182	49.775931372156	0	4.89990973085048	0	12.841643245852	18.8231802889873	63.5897408689636	0	21.5675016687923	5.73366747716219	5.00108197668787	0	38.8676696661166	23.8966022720271	0	0	23.1996319216208	53.0036560635253	5.02263331374133	21.5675016687923	0	46.33	0	4.79453718407182	0	5.90717972935151	15.5871667821262	51.9713772423019	11.3367858779347	0	53.4308462785434	15.9299438979493	17.3346073673947	1.01128479661939	11.0303631095608	16.1571172594552	1.23086242100018	9.88429049963607	0.022742294448644	15.6763865443297	2.09450282691895	1.5868946924755	0	0.190476190476191	27	2	3	0	1	1	2	1	3	3	1	6	3	0	1	1	4	6.31620000000001	117.4509	4.42654817796451
CHEMBL2386424	Nc1sc(-c2ccc(Br)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CC1	12.8577740334817	-0.102257705551356	12.8577740334817	0.102257705551356	0.517269080477381	447.785	431.657	445.985523912	132	0	0.25463841231972	-0.389892912628879	0.389892912628879	0.25463841231972	1.07692307692308	1.69230769230769	2.30769230769231	79.9187312316001	9.97379846196377	2.28878057082804	-2.0957303454835	2.44996264218094	-2.25705965301315	9.1030002287033	0.095274654615752	1.8860680571827	962.726303746935	18.2587840661348	13.7601417812155	16.9185638472764	12.5248771432526	8.27691816891421	10.2643774924085	6.30695844439828	8.7112685949852	4.3144183953529	6.16304812263565	2.85592533888897	4.33889047321354	-1.82	1519100.31019329	17.5866959376376	7.06344634312344	3.51816972762469	168.861980919281	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	51.7963520620283	48.2340145030925	25.97779234412	10.5645334683849	4.79453718407182	49.775931372156	0	5.31678860400633	0	18.883484075	5.73366747716219	63.5897408689636	0	21.5675016687923	11.0504560811685	5.00108197668787	0	38.8676696661166	11.9490205584995	0	0	23.1996319216208	53.0036560635253	5.02263331374133	21.5675016687923	0	55.12	0	4.79453718407182	0	11.9490205584995	15.5871667821262	38.8818644304767	11.3367858779347	0	48.5309365476929	21.2467325019557	17.3346073673947	1.00511195711322	10.9611630279365	13.8422827258475	4.25240062681749	9.67878124037681	-0.102257705551356	15.8235708560964	2.06672504914117	0	0	0.15	26	3	3	1	0	1	2	1	3	3	2	6	4	1	0	1	4	5.9724	112.8016	4.42817475095917
CHEMBL2386425	Nc1sc(-c2ccc(Br)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CCCCC1	13.2755744869964	-0.084294742588393	13.2755744869964	0.084294742588393	0.408905981330311	489.866	467.69	488.032474104	150	0	0.254638392508859	-0.389892912628879	0.389892912628879	0.254638392508859	1	1.62068965517241	2.27586206896552	79.9187312785277	9.93909232792812	2.26135629934408	-2.2273362462384	2.44924322125842	-2.36035677445924	9.10300120842252	0.092942888876908	1.79816577211385	1008.6071431121	20.3801044096945	15.8814621247752	19.0398841908361	14.0248771432526	9.77691816891421	11.7643774924085	7.3676186161781	9.77192876676502	5.34223984168582	7.19086956896857	3.87518068257124	5.3581458168958	-1.82	5329752.54574179	20.4526819994546	8.90257862162783	4.5220441840681	187.956807262471	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	71.0588169308064	48.2340145030925	25.97779234412	10.5645334683849	4.79453718407182	49.775931372156	0	5.31678860400633	0	38.145948943778	5.73366747716219	63.5897408689636	0	21.5675016687923	11.0504560811685	5.00108197668787	0	38.8676696661166	11.9490205584995	0	0	42.4620967903989	53.0036560635253	5.02263331374133	21.5675016687923	0	55.12	0	4.79453718407182	0	11.9490205584995	15.5871667821262	51.7235076763288	17.7576075008607	0	48.5309365476929	21.2467325019557	17.3346073673947	1.00841296522192	11.0485811650723	14.2673491258643	4.43071974291664	9.82288578497243	-0.084294742588393	15.8908108061015	5.64331293021707	0	0	0.260869565217391	29	3	3	1	0	1	2	1	3	3	2	6	4	1	0	1	4	7.14270000000001	126.6526	4.54714066420415
CHEMBL2385527	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCC(=O)CC1	13.3811999594076	-0.142209694577419	13.3811999594076	0.142209694577419	0.556326633260888	445.371	427.227	444.046604176	148	0	0.25701928254482	-0.389892808560322	0.389892808560322	0.25701928254482	0.896551724137931	1.41379310344828	1.96551724137931	35.4967853158005	9.96489177209533	2.29325429617768	-2.26232971096544	2.45391865955206	-2.38434288757148	7.19986226175737	-0.120452712732143	1.85740332106768	1065.44176459447	20.543241116511	15.4524669603628	17.7808214333275	13.9355607457755	9.18903970959381	10.76146523654	6.89009889589071	8.81516929815792	4.99698525628275	6.56892578586675	3.47491470405244	4.81414774967841	-2.34	4839708.21253814	19.9540545785479	8.18606773407724	4.03570706008762	182.399077355954	10.6335772080127	5.78324494636494	0	0	5.90717972935151	0	9.58907436814364	0	0	11.3367858779347	47.4673480543115	35.3923712572404	46.4170213705581	10.5645334683849	9.58907436814364	51.2301723108041	0	4.89990973085048	0	12.841643245852	18.8231802889873	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	29.6798472183921	4.79453718407182	0	23.1996319216208	48.5309365476929	10.0452666274827	21.5675016687923	0	63.4	0	9.58907436814364	0	11.6904246757164	46.5409561535447	21.5675016687923	11.3367858779347	17.0326438677737	36.3982024107697	0	28.9355472576272	0	13.5009280453591	27.5829439537276	1.71742467079803	9.4307971851292	0.044937122810998	14.835288342899	0.770042950375742	0.839859951122577	0	0.181818181818182	29	2	4	0	1	1	2	1	3	4	1	7	3	0	1	1	4	5.7762	119.7679	5.87289520163519
CHEMBL2385528	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCC(=O)CC1=O	13.370783292741	-0.502824952090825	13.370783292741	0.05766145704277	0.425744844552556	459.354	443.226	458.025868732	152	0	0.263619535346347	-0.389892616865845	0.389892616865845	0.263619535346347	0.933333333333333	1.5	2.06666666666667	35.4967854357972	9.96388506873668	2.33578485582564	-2.24408090507366	2.45447851775828	-2.42872965591714	7.19993367752403	-0.136413655681071	1.88396100972499	1154.37580040115	21.4134846045141	15.6536084696401	17.9819629426048	14.3462443482985	9.15409627715215	10.7265218040983	6.87520393778573	8.80027434005294	4.89750202350995	6.46944255309395	3.42104483656966	4.76027788219564	-2.67	6866131.68687219	20.5966471647355	8.22147613678333	3.85944764452074	186.560599455998	5.73366747716219	5.78324494636494	0	5.90717972935151	5.90717972935151	0	19.2835212830659	0	0	11.3367858779347	47.4673480543115	35.3923712572404	33.4514433417195	16.9853550913109	14.3836115522155	57.1373520401556	0	4.89990973085048	0	12.841643245852	12.2784238830748	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	29.042270541831	9.58907436814364	0	23.1996319216208	48.5309365476929	10.0452666274827	21.5675016687923	0	80.47	11.814359458703	14.3836115522155	0	30.7330960898265	20.6098000958675	20.9039599079458	11.3367858779347	24.2654682738464	24.2654682738464	0	28.9355472576272	0	13.3438753185444	39.2036594939995	1.46147510782827	8.78617038996669	-1.16159153298353	14.3107901485595	-0.113151494068702	0.05766145704277	0	0.136363636363636	30	2	5	0	1	1	2	1	3	5	1	8	3	0	1	1	4	5.3028	119.9079	5.03479829897409
CHEMBL2385523	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1	13.2330518112595	0.005938453570729	13.2330518112595	0.005938453570729	0.551022569251389	417.361	399.217	416.051689556	138	0	0.256994343891559	-0.389892808570258	0.389892808570258	0.256994343891559	0.888888888888889	1.40740740740741	1.96296296296296	35.4967850939698	9.97129856507337	2.28606974315637	-2.16740951367194	2.45441743175281	-2.27828078809358	7.19985286267621	0.079481337646235	1.90868025522824	974.666250802941	18.9658908473214	14.544218669899	16.8725731428636	13.0417138956582	8.77780878317533	10.3502343101215	6.55853054248244	8.48360094474966	4.7819286887244	6.35386921830841	3.43592392475146	4.77515697037743	-2.01	2350177.71269803	18.3578135699207	7.546617769726	3.57176923938319	171.872613141514	10.6335772080127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	48.2340145030925	33.5753781247061	10.5645334683849	4.79453718407182	45.4469273644391	0	4.89990973085048	0	12.841643245852	18.8231802889873	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	23.8966022720271	0	0	23.1996319216208	48.5309365476929	10.0452666274827	21.5675016687923	0	46.33	0	4.79453718407182	0	5.90717972935151	20.6098000958675	47.4986577264695	11.3367858779347	0	53.4308462785434	0	28.9355472576272	0	13.5625036560895	16.0920863952577	1.86935322657274	9.74272971431371	0.005938453570729	15.1429486156603	2.0755985059313	1.56439698815961	0	0.190476190476191	27	2	3	0	1	1	2	1	3	3	1	6	3	0	1	1	4	6.20710000000001	114.7609	5.20620961530918
CHEMBL2385524	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCCC1	13.3858295890373	0.012605120237396	13.3858295890373	0.012605120237396	0.508100366773419	431.388	411.228	430.06733962	144	0	0.25699432696523	-0.389892808570259	0.389892808570259	0.25699432696523	0.857142857142857	1.39285714285714	1.96428571428571	35.4967851958635	9.96565949923691	2.28067947119716	-2.26851581504659	2.45415334533998	-2.35514668051001	7.19985389156847	0.072640472510771	1.88145517152607	990.626267707165	19.6729976285079	15.2513254510855	17.5796799240501	13.5417138956582	9.27780878317533	10.8502343101215	6.91208393307572	8.83715433534293	5.0319286887244	6.60386921830841	3.6127006200481	4.95193366567407	-2.01	3423620.32013775	19.3126718399524	8.15708528057095	3.77052628788386	178.23755525591	10.6335772080127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	54.6548361260185	33.5753781247061	10.5645334683849	4.79453718407182	45.4469273644391	0	4.89990973085048	0	19.262464868778	18.8231802889873	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	23.8966022720271	0	0	29.6204535445468	48.5309365476929	10.0452666274827	21.5675016687923	0	46.33	0	4.79453718407182	0	5.90717972935151	20.6098000958675	47.4986577264695	17.7576075008607	0	53.4308462785434	0	28.9355472576272	0	13.6012950670764	16.2787183397021	1.87528940499269	9.79448498432295	0.012605120237396	15.1835587574825	3.24520689358182	1.56439698815961	0	0.227272727272727	28	2	3	0	1	1	2	1	3	3	1	6	3	0	1	1	4	6.5972	119.3779	4.84375380960266
CHEMBL2385526	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCCC1=O	13.3754129223706	-0.339246731614456	13.3754129223706	0.150973100238973	0.494016037408738	445.371	427.227	444.046604176	148	0	0.263596134829163	-0.389892616875078	0.389892616875078	0.263596134829163	0.931034482758621	1.51724137931034	2.10344827586207	35.4967853158466	9.96477817608706	2.31487212143902	-2.25000935686768	2.45474489578433	-2.40055820951568	7.19992115334541	-0.129878301253685	1.90152632734619	1075.44176459447	20.543241116511	15.4524669603628	17.7808214333275	13.9523974981812	9.24286535073367	10.8152908776799	6.86685888908083	8.79192929134804	4.95722139771675	6.52916192730075	3.5131537003585	4.85238674598447	-2.34	4896861.53385435	19.9540545785479	8.18606773407724	3.90374391855541	182.399077355954	5.73366747716219	0	0	5.90717972935151	5.90717972935151	0	14.4889840989941	0	0	11.3367858779347	47.4673480543115	48.2340145030925	33.4514433417195	10.5645334683849	9.58907436814364	51.3541070937906	0	4.89990973085048	0	19.262464868778	12.2784238830748	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	23.2590255954661	4.79453718407182	0	29.6204535445468	48.5309365476929	10.0452666274827	21.5675016687923	0	63.4	0	9.58907436814364	0	11.814359458703	33.5753781247061	34.4091449146443	16.2366956087852	24.2654682738464	24.2654682738464	0	28.9355472576272	0	13.4442423402618	27.9202672133073	1.61933984202292	9.14985818916044	-0.490219831853429	14.6590605631431	1.99974393061885	0.419929975561289	0	0.181818181818182	29	2	4	0	1	1	2	1	3	4	1	7	3	0	1	1	4	6.12380000000001	119.5179	5.30627305107635
CHEMBL2385530	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCNCC1	13.3580518112595	-0.027394879762604	13.3580518112595	0.027394879762604	0.611458725386715	432.376	413.224	431.062588588	144	0	0.25708426759059	-0.389892808526948	0.389892808526948	0.25708426759059	0.928571428571429	1.46428571428571	2.03571428571429	35.4967852062115	9.96937909518304	2.28036104566328	-2.27525456240512	2.452680452113	-2.4610405997001	7.19985455077763	0.0737860592817	1.88145517152607	993.740209936668	19.6729976285079	15.044218669899	17.3725731428636	13.5417138956582	8.98491556436187	10.5573410913081	6.60142376129589	8.52649416356311	4.79286111105082	6.36480164063482	3.38362761113491	4.72286065676088	-2.05	3423620.32013775	19.2744203423806	8.13237984091965	3.75633240550562	177.422475325122	15.950365812019	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	35.3923712572404	46.6648909365312	10.5645334683849	4.79453718407182	45.4469273644391	0	10.2166983348568	0	0	31.9126931008125	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	36.9861150838523	0	0	10.3579886757688	48.5309365476929	10.0452666274827	21.5675016687923	0	58.36	0	4.79453718407182	0	5.90717972935151	33.6993129076927	34.6570144806174	11.3367858779347	0	53.4308462785434	5.31678860400633	28.9355472576272	0	13.5728084628687	16.1728155619244	5.11451130055092	9.70270336426752	-0.027394879762604	15.102338473838	0	2.91777327186869	0	0.190476190476191	28	3	4	0	1	1	2	1	3	4	2	7	3	0	1	1	4	5.01650000000001	118.3966	5.5670307091256
CHEMBL2385529	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCOCC1	13.3302740334817	-0.067394879762604	13.3302740334817	0.067394879762604	0.598318603322398	433.36	415.216	432.046604176	144	0	0.257155201140089	-0.389892808493533	0.389892808493533	0.257155201140089	0.928571428571429	1.46428571428571	2.03571428571429	35.4967852186603	9.96985911417642	2.2826051231275	-2.26948271588659	2.45298203656204	-2.40488082857875	7.19985371097063	0.030414455377961	1.88145517152607	994.495097438831	19.6729976285079	14.9524669603628	17.2808214333275	13.5417138956582	8.85515905236495	10.4275845793111	6.46379619699169	8.3888665992589	4.68695024313744	6.25889077272144	3.28214450152374	4.62137754714971	-2.05	3423620.32013775	19.2744203423806	8.13237984091965	3.75633240550562	176.98615837102	15.3704401618127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	35.3923712572404	33.5753781247061	23.7782973974107	9.53140013787187	45.4469273644391	0	4.89990973085048	0	0	32.0369442180132	64.1396546668725	0	21.5675016687923	5.73366747716219	5.00108197668787	0	34.5386656583998	37.110366201053	4.73686295380005	0	10.3579886757688	48.5309365476929	10.0452666274827	21.5675016687923	0	55.56	0	4.79453718407182	0	5.90717972935151	46.9130768367185	21.5675016687923	11.3367858779347	4.89990973085048	48.5309365476929	0	33.6724102114273	5.38006954450528	13.5443218586609	16.0669127841466	1.80405526395335	9.61092174421209	-0.067394879762604	15.0211181901935	0	2.19555104964647	0	0.190476190476191	28	2	4	0	1	1	2	1	3	4	1	7	3	0	1	1	4	5.4435	116.3459	4.93218548883816
CHEMBL2385518	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CC1	12.8441629223706	-0.119061546429271	12.8441629223706	0.119061546429271	0.573074745373797	403.334	387.206	402.036039492	132	0	0.254638412319744	-0.38989291262886	0.38989291262886	0.254638412319744	0.961538461538462	1.5	2.03846153846154	35.4967849912025	9.97367240892356	2.28882100456593	-2.09553321580375	2.4498704644827	-2.25705929989587	7.19985709248797	0.095274620323348	1.8860680571827	960.726303746935	18.2587840661348	13.7601417812155	16.0884962541802	12.5248771432526	8.27691816891421	9.84934369586039	6.30695844439828	8.23202884666549	4.3144183953529	5.88635892493691	2.85592533888897	4.20054587436416	-2.01	1519100.31019329	17.4061379600612	6.95162956718175	3.45034297526504	165.297699540522	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	48.2340145030925	26.5277061420289	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	0	18.883484075	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	11.9490205584995	0	0	23.1996319216208	48.5309365476929	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	11.9490205584995	20.6098000958675	34.4091449146443	11.3367858779347	0	48.5309365476929	5.31678860400633	28.9355472576272	0	13.4820547223072	13.7908629727611	4.87110748177277	9.53722045505445	-0.119061546429271	15.2788840752691	2.04782072815352	0	0	0.15	26	3	3	1	0	1	2	1	3	3	2	6	4	1	0	1	4	5.8633	110.1116	5.43415218132648
CHEMBL2385522	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CCC(O)CC1	13.2809897364296	-0.272680964089417	13.2809897364296	0.039120088398587	0.445887728037359	461.414	439.238	460.077904304	156	0	0.254638417137649	-0.393128592933634	0.393128592933634	0.254638417137649	0.933333333333333	1.46666666666667	2.03333333333333	35.4967854201531	9.92121285697413	2.27262855139256	-2.25957930376429	2.44926674631713	-2.38379766702918	7.19986238105612	0.086908560797191	1.76100974319371	1040.31510607082	21.2503478976975	16.1989192082782	18.5272736812428	14.4187239933699	9.8516136395891	11.4240391665353	7.53813221985283	9.46320262212004	5.43377206476631	7.00571259435032	3.84840952610814	5.19303006158333	-2.05	7602906.33472114	21.1922976242363	8.98202173716687	4.4946935554441	189.186759635907	16.1569834760092	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	61.0756577489445	26.5277061420289	16.6684998561332	9.90106457891253	45.4469273644391	0	5.31678860400633	0	37.8290937086003	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	23.1595143410885	0	0	36.0412751674729	48.5309365476929	10.0452666274827	21.5675016687923	0	75.35	0	9.90106457891253	0	18.0529869462478	33.4514433417195	34.4091449146443	11.3367858779347	12.1327341369232	36.3982024107697	5.31678860400633	28.9355472576272	0	13.5367203576826	14.1936800131575	14.600734370362	9.47276013863526	-0.184904327986338	14.9564677235986	2.64676394677255	0	0	0.260869565217391	30	4	4	1	0	1	2	1	3	4	3	7	4	1	0	1	4	6.00440000000001	125.3524	5.24641694110709
CHEMBL2385519	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CCC1	12.9969407001484	-0.112394879762604	12.9969407001484	0.112394879762604	0.52699232869185	417.361	399.217	416.051689556	138	0	0.254638392584416	-0.38989291262886	0.38989291262886	0.254638392584416	0.962962962962963	1.51851851851852	2.03703703703704	35.4967850930866	9.91882257060392	2.27199234735518	-2.26178718267812	2.44942238144476	-2.39245095110176	7.199857957758	0.091869260778536	1.85263318048157	976.666250802941	18.9658908473214	14.4672485624021	16.7956030353667	13.0248771432526	8.77691816891421	10.3493436958604	6.66051183499155	8.58558223725876	4.84223984168582	6.41418037126982	3.1808402960195	4.52546083149469	-2.01	1429901.35138429	18.3578135699207	7.546617769726	3.70049457362022	171.662641654918	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	47.4673480543115	54.6548361260185	26.5277061420289	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	0	25.304305697926	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	11.9490205584995	0	0	29.6204535445468	48.5309365476929	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	11.9490205584995	20.6098000958675	40.8299665375703	11.3367858779347	0	48.5309365476929	5.31678860400633	28.9355472576272	0	13.5208461332942	13.9462449172056	4.93954366019271	9.58897572506369	-0.112394879762604	15.3009756985728	3.20469763432256	0	0	0.190476190476191	27	3	3	1	0	1	2	1	3	3	2	6	4	1	0	1	4	6.2534	114.7286	4.60572347323218
CHEMBL2385520	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CCCC1	13.1497184779262	-0.105728213095938	13.1497184779262	0.105728213095938	0.486370247731069	431.388	411.228	430.06733962	144	0	0.254638392509022	-0.38989291262886	0.38989291262886	0.254638392509022	0.928571428571429	1.46428571428571	2.03571428571429	35.4967851949801	9.97143431761516	2.26486440078963	-2.13785384401371	2.44922723311622	-2.32570068170787	7.1998593436807	0.093956830215737	1.83122189173456	990.626267707165	19.6729976285079	15.1743553435886	17.5027098165533	13.5248771432526	9.27691816891421	10.8493436958604	7.01406522558483	8.93913562785204	5.09223984168582	6.66418037126982	3.6984039872746	5.04302452274979	-2.01	3635216.99745013	19.3126718399524	8.15708528057095	3.9040095966572	178.027583769315	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	60.3089913001635	48.2340145030925	26.5277061420289	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	0	31.725127320852	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	11.9490205584995	0	0	36.0412751674729	48.5309365476929	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	11.9490205584995	20.6098000958675	47.2507881604963	11.3367858779347	0	48.5309365476929	5.31678860400633	28.9355472576272	0	13.5596375442811	14.10162686165	5.00797983861266	9.64073099507293	-0.105728213095938	15.3230673218765	4.3615745404916	0	0	0.227272727272727	28	3	3	1	0	1	2	1	3	3	2	6	4	1	0	1	4	6.64350000000001	119.3456	4.67284548759057
CHEMBL2385521	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CCCCC1	13.2619633758853	-0.101098583466308	13.2619633758853	0.101098583466308	0.452849099459223	445.415	423.239	444.082989684	150	0	0.254638392508883	-0.38989291262886	0.38989291262886	0.254638392508883	0.896551724137931	1.44827586206897	2.03448275862069	35.4967852968832	9.93906665977074	2.2614244599296	-2.22733247664993	2.44914918582234	-2.36035669642456	7.19986084489087	0.092942854343286	1.79816577211385	1006.6071431121	20.3801044096945	15.8814621247752	18.2098165977398	14.0248771432526	9.77691816891421	11.3493436958604	7.3676186161781	9.29268901844531	5.34223984168582	6.91418037126982	3.87518068257124	5.21980121804643	-2.01	5329752.54574179	20.2704090193008	8.78221169434071	4.44795677290752	184.392525883711	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	66.7298129230895	48.2340145030925	26.5277061420289	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	0	38.145948943778	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	11.9490205584995	0	0	42.4620967903989	48.5309365476929	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	11.9490205584995	20.6098000958675	47.2507881604963	17.7576075008607	0	48.5309365476929	5.31678860400633	28.9355472576272	0	13.5925251276876	14.2159293727779	5.05272760598062	9.68132499965007	-0.101098583466308	15.3461240252742	5.60135634098484	0	0	0.260869565217391	29	3	3	1	0	1	2	1	3	3	2	6	4	1	0	1	4	7.03360000000001	123.9626	5.13667713987954
CHEMBL2385337	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1	13.1670639994681	-0.210401304554743	13.1670639994681	0.210401304554743	0.345364441826275	453.394	435.25	452.051689556	150	0	0.254689969100528	-0.389892912560842	0.389892912560842	0.254689969100528	0.833333333333333	1.4	2	35.4967853883303	9.97314645333235	2.24055717905506	-2.10262920925545	2.44765779327301	-2.2330461911521	7.19985902970428	0.095256530633293	1.77743413273357	1170.5688212718	21.087211190881	15.8624360767875	18.1907905497521	14.5248771432526	9.28953683710118	10.8619623640474	6.72749913309933	8.65256953536655	4.69774391843852	6.26968444802253	3.23728093594647	4.58190147142166	-2.79	8872831.63951549	20.4814704450508	8.92162941584243	4.36081061317332	188.630740671322	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	77.7991833966196	40.9558227489374	27.0306217187935	10.5645334683849	4.79453718407182	45.4469273644391	0	5.31678860400633	0	6.54475640591258	5.73366747716219	100.034941500878	0	21.5675016687923	11.0504560811685	5.00108197668787	0	34.5386656583998	5.90717972935151	6.54475640591258	0	15.9214401674658	78.8627718900009	10.0452666274827	21.5675016687923	0	55.12	0	4.79453718407182	0	5.90717972935151	27.1545565017801	27.1309531604893	11.3367858779347	0	78.8627718900009	5.31678860400633	28.9355472576272	0	13.5319234987411	14.0803512464657	4.73993763798512	10.4643231377253	-0.210401304554743	24.6941672895578	0	0.421920716302029	0	0.041666666666667	30	3	3	0	0	0	3	1	4	3	2	6	5	0	0	0	4	6.90110000000001	127.2356	4.49743633089264
CHEMBL2386573	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=S)NC1CC1	6.41260893452031	0.471157125435624	6.41260893452031	0.471157125435624	0.480874399738517	419.402	403.274	418.013195872	132	0	0.109940294413159	-0.389969658668567	0.389969658668567	0.109940294413159	0.961538461538462	1.5	2.03846153846154	35.4967855566458	9.97647852273089	2.26839399148715	-2.1154086084953	2.45176689128253	-2.2469277941806	7.80421925522634	0.922723136580652	1.8860680571827	958.726303746935	18.2587840661348	13.7601417812155	16.9049928351079	12.5248771432526	8.27691816891421	10.2575919863243	6.30695844439828	8.64027713712935	4.3144183953529	6.20833420036659	2.85592533888897	4.65320017874567	-1.59	1519100.31019329	17.805432845726	7.19958437706162	3.60105732710128	171.494957687683	11.0504560811685	4.98850210173819	0	0	0	0	0	0	0	11.3367858779347	59.6852214973582	48.2340145030925	26.5277061420289	10.5645334683849	0	56.7461231798725	0	5.31678860400633	0	18.883484075	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	46.7565391014465	11.0303429308862	0	0	18.405094737549	48.5309365476929	10.0452666274827	21.5675016687923	0	38.05	0	0	0	0	21.0756095583688	44.9736783830292	0	11.3367858779347	48.5309365476929	5.31678860400633	41.1534207006739	0	19.3798546859141	1.79430517062792	5.54304678218429	10.4751834180174	0	16.0486781039917	2.31448739482019	0	0	0.15	26	3	2	1	0	1	2	1	3	3	2	6	4	1	0	1	4	6.3986	117.4811	4.65659140619614
CHEMBL2386574	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=S)NC1CCCC1	6.49073393452031	0.434120088398587	6.49073393452031	0.434120088398587	0.416248725741711	447.456	427.296	446.044496	144	0	0.109940274680562	-0.389969658668567	0.389969658668567	0.109940274680562	0.928571428571429	1.46428571428571	2.03571428571429	35.4967857605288	9.974413942874	2.2439145519121	-2.16226707074396	2.45107538509809	-2.31819098303394	7.80421137242437	0.635510985771976	1.83122189173456	988.626267707165	19.6729976285079	15.1743553435886	18.319206397481	13.5248771432526	9.27691816891421	11.2575919863243	7.01406522558483	9.3473839183159	5.09223984168582	6.98615564669951	3.6984039872746	5.4956788271313	-1.59	3635216.99745013	19.714586945737	8.41789838542371	4.05878001301068	184.224841916476	11.0504560811685	4.98850210173819	0	0	0	0	0	0	0	11.3367858779347	72.5268647432102	48.2340145030925	26.5277061420289	10.5645334683849	0	56.7461231798725	0	5.31678860400633	0	31.725127320852	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	46.7565391014465	11.0303429308862	0	0	31.246737983401	48.5309365476929	10.0452666274827	21.5675016687923	0	38.05	0	0	0	0	16.0871074566306	49.9621804847674	12.841643245852	11.3367858779347	48.5309365476929	5.31678860400633	41.1534207006739	0	19.5778078782583	1.81284683729459	5.67991913902418	10.5786939580359	0	16.0928613505991	4.81342639234345	0	0	0.227272727272727	28	3	2	1	0	1	2	1	3	3	2	6	4	1	0	1	4	7.17880000000001	126.7151	4.53700338797194
CHEMBL2386575	Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=S)NC1CCCCC1	6.52159813205117	0.423703421731921	6.52159813205117	0.423703421731921	0.393694511478477	461.483	439.307	460.060146064	150	0	0.109940274680424	-0.389969658668567	0.389969658668567	0.109940274680424	0.896551724137931	1.44827586206897	2.03448275862069	35.4967858624846	9.94114278375024	2.24045809098212	-2.24265945590646	2.4509891663366	-2.3543227654127	7.80421175860425	0.414908710316702	1.79816577211385	1004.6071431121	20.3801044096945	15.8814621247752	19.0263131786675	14.0248771432526	9.77691816891421	11.7575919863243	7.3676186161781	9.70093730890917	5.34223984168582	7.23615564669951	3.87518068257124	5.67245552242794	-1.59	5329752.54574179	20.6734518859377	9.04894939796323	4.61242744432067	190.589784030873	11.0504560811685	4.98850210173819	0	0	0	0	0	0	0	11.3367858779347	78.9476863661362	48.2340145030925	26.5277061420289	10.5645334683849	0	56.7461231798725	0	5.31678860400633	0	38.145948943778	5.73366747716219	64.1396546668725	0	21.5675016687923	11.0504560811685	5.00108197668787	0	46.7565391014465	11.0303429308862	0	0	37.667559606327	48.5309365476929	10.0452666274827	21.5675016687923	0	38.05	0	0	0	0	16.0871074566306	49.9621804847674	19.262464868778	11.3367858779347	48.5309365476929	5.31678860400633	41.1534207006739	0	19.6549131487396	1.81953408009294	5.72466690639214	10.619287962613	0	16.1159180539968	6.12123540372104	0	0	0.260869565217391	29	3	2	1	0	1	2	1	3	3	2	6	4	1	0	1	4	7.5689	131.3321	4.55689354326273
CHEMBL2386421	Nc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1	13.3906866962937	-0.301215203380607	13.3906866962937	0.042072520366171	0.61314466406471	400.906	382.762	400.081240096	138	0	0.256994343891658	-0.389892808570182	0.389892808570182	0.256994343891658	1	1.59259259259259	2.22222222222222	35.4956920418337	9.97091852539482	2.28627337453421	-2.16730644112572	2.45285783936048	-2.27828409259814	7.19982811245987	0.079480628719426	1.90868025522824	976.666250802941	18.9658908473214	14.544218669899	16.1166441968451	13.0417138956582	8.77780878317533	9.97226983711228	6.55853054248244	8.04716516427767	4.7819286887244	6.10189290296892	3.43592392475146	4.64916881270769	-2.37	2350177.71269803	18.0148265606905	7.33059430084949	3.44733617935433	165.734882317558	10.6335772080127	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	11.3367858779347	35.8664081640789	48.2340145030925	28.5527448109648	10.5645334683849	9.18495223174664	33.8459874742066	0	4.89990973085048	0	12.841643245852	18.8231802889873	64.9342421941771	0	21.5675016687923	5.73366747716219	9.39149702436268	0	22.9377257681672	23.8966022720271	0	5.8172208410459	23.1996319216208	48.5309365476929	5.02263331374133	21.5675016687923	0	46.33	0	9.18495223174664	0	11.7244005703974	15.5871667821262	47.4986577264695	23.469520014858	24.2654682738464	17.0326438677737	0	17.3346073673947	13.3906866962937	7.40650423559214	15.9062839261219	1.10544274124812	9.3382703276784	-0.343287723746778	13.6188402480334	2.02158616025229	1.50011783297137	0	0.190476190476191	27	2	3	0	1	1	2	1	3	3	1	6	3	0	1	1	4	5.6928	109.7089	4.69058277422186
CHEMBL2386422	Nc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCOCC1	13.4173139152286	-0.313946684862088	13.4173139152286	0.115405853699504	0.65823892809757	416.905	398.761	416.076154716	144	0	0.257155201140188	-0.389892808493456	0.389892808493456	0.257155201140188	1.03571428571429	1.64285714285714	2.28571428571429	35.4956921041915	9.96948841194548	2.28282103621079	-2.26947280698867	2.45139522589905	-2.40488141597225	7.1998289528718	0.030414313664933	1.88145517152607	996.495097438831	19.6729976285079	14.9524669603628	16.524892487309	13.5417138956582	8.85515905236495	10.0496201063019	6.46379619699169	7.95243081878692	4.68695024313744	6.00691445738195	3.28214450152374	4.49538938947996	-2.41	3423620.32013775	18.9303669566513	7.91109445409368	3.62966250941738	170.848427547065	15.3704401618127	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	11.3367858779347	35.8664081640789	35.3923712572404	28.5527448109648	23.7782973974107	13.9218151855467	33.8459874742066	0	4.89990973085048	0	0	32.0369442180132	64.9342421941771	0	21.5675016687923	5.73366747716219	9.39149702436268	0	22.9377257681672	37.110366201053	4.73686295380005	5.8172208410459	10.3579886757688	48.5309365476929	5.02263331374133	21.5675016687923	0	55.56	0	9.18495223174664	0	11.7244005703974	41.8904435229772	21.5675016687923	23.469520014858	29.1653780046969	12.1327341369232	0	22.0714703211947	18.7743722828765	7.38470639608596	15.8811103150108	1.05287626011021	9.20646235757678	-0.429352538561592	13.4970098225666	0	2.07725954877921	0	0.190476190476191	28	2	4	0	1	1	2	1	3	4	1	7	3	0	1	1	4	4.9292	111.2939	4.59980751140742
CHEMBL2386420	Nc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CC1	13.3333450984975	-0.30738804288678	13.3333450984975	0.167072520366171	0.634660581909079	386.879	370.751	386.065590032	132	0	0.254638412319843	-0.389892912628783	0.389892912628783	0.254638412319843	1.07692307692308	1.69230769230769	2.30769230769231	35.4956919904399	9.9732787514201	2.28898291843649	-2.09489200494299	2.44823795556517	-2.25706379604337	7.1998323753	0.095273825986736	1.8860680571827	962.726303746935	18.2587840661348	13.7601417812155	15.3325673081617	12.5248771432526	8.27691816891421	9.47137922285116	6.30695844439828	7.79559306619351	4.3144183953529	5.63438260959742	2.85592533888897	4.07455771669442	-2.37	1519100.31019329	17.0643793312876	6.74138993295859	3.32344300545623	159.159968716566	11.0504560811685	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	11.3367858779347	35.8664081640789	48.2340145030925	21.5050728282876	10.5645334683849	9.18495223174664	33.8459874742066	0	5.31678860400633	0	18.883484075	5.73366747716219	64.9342421941771	0	21.5675016687923	11.0504560811685	9.39149702436268	0	22.9377257681672	11.9490205584995	0	5.8172208410459	23.1996319216208	48.5309365476929	5.02263331374133	21.5675016687923	0	55.12	0	9.18495223174664	0	17.7662413995454	15.5871667821262	34.4091449146443	23.469520014858	24.2654682738464	12.1327341369232	5.31678860400633	17.3346073673947	13.3333450984975	7.35125732201189	13.6439493925142	4.07448094706542	9.13276106841914	-0.47446056325295	13.722636130048	1.99380838247451	0	0	0.15	26	3	3	1	0	1	2	1	3	3	2	6	4	1	0	1	4	5.349	105.0596	4.55361818777756
CHEMBL2386423	Nc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1	13.4445684653552	-0.322084613567366	13.4445684653552	0.258412278491643	0.38068515551211	436.939	418.795	436.081240096	150	0	0.254689969100626	-0.389892912560766	0.389892912560766	0.254689969100626	0.933333333333333	1.56666666666667	2.23333333333333	35.4956921890419	9.97275768558056	2.24093105149348	-2.10213304615123	2.44598026973577	-2.23305212728957	7.19983426782247	0.095255771025121	1.77743413273357	1172.5688212718	21.087211190881	15.8624360767875	17.4348616037337	14.5248771432526	9.28953683710118	10.4839978910381	6.72749913309933	8.21613375489456	4.69774391843852	6.01770813268305	3.23728093594647	4.45591331375192	-3.15	8872831.63951549	20.1361628073365	8.69384075681225	4.22373277087571	182.493009847366	11.0504560811685	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	11.3367858779347	66.198243506387	40.9558227489374	22.0079884050522	10.5645334683849	9.18495223174664	33.8459874742066	0	5.31678860400633	0	6.54475640591258	5.73366747716219	100.829529028182	0	21.5675016687923	11.0504560811685	9.39149702436268	0	22.9377257681672	5.90717972935151	6.54475640591258	5.8172208410459	15.9214401674658	78.8627718900009	5.02263331374133	21.5675016687923	0	55.12	0	9.18495223174664	0	11.7244005703974	27.6953746797358	21.5675016687923	23.469520014858	24.2654682738464	42.4645694792313	5.31678860400633	17.3346073673947	13.4445684653552	7.36588540276295	13.9334376662188	3.95800767395837	10.0328575782505	-0.58049689205901	23.0670700779164	0	0.389781138707906	0	0.041666666666667	30	3	3	0	0	0	3	1	4	3	2	6	5	0	0	0	4	6.3868	122.1836	4.58854865786206
CHEMBL2386431	Nc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1	13.2541629223706	-0.435517889764823	13.2541629223706	0.013599611434208	0.44169662903703	427.913	409.769	427.075740116	148	0	0.268966548299919	-0.389892808569954	0.389892808569954	0.268966548299919	1.03448275862069	1.62068965517241	2.20689655172414	35.4956921471853	9.96990953828143	2.28816222057116	-2.16721787117892	2.45539482438973	-2.27828328740469	7.19984219840834	-0.384430951480825	1.88373539004586	1071.80081932181	20.543241116511	15.4299643733174	17.0023899002636	13.9523974981812	9.1775817160908	10.3720427700278	6.85562132707866	8.34425594887389	5.01583024023254	6.33579445447706	3.56918156905662	4.78242645701284	-2.9	5769464.17215888	19.4178871293443	7.84789649065197	3.70807694330857	176.222322637132	10.6335772080127	0	0	0	11.5945660040351	0	14.9088554528374	0	0	11.3367858779347	23.7336740271557	48.2340145030925	40.685478947888	15.4878445172025	9.71784823288949	39.5333737488902	0	4.89990973085048	0	12.841643245852	18.8231802889873	69.2313396218968	0	21.5675016687923	5.73366747716219	10.6884682513714	0	22.9377257681672	28.8199133208448	0	10.1143182687656	23.1996319216208	48.5309365476929	5.02263331374133	21.5675016687923	0	89.47	4.92331104881767	14.9088554528374	0	11.5945660040351	15.5871667821262	47.4986577264695	23.469520014858	24.2654682738464	17.0326438677737	0	17.3346073673947	0	7.37497351432927	26.4461876183464	12.0321048194869	9.18955554421884	-0.074665112958763	13.5550324733165	1.97474197879272	1.4465136089126	0	0.190476190476191	29	2	6	0	1	1	2	1	3	5	1	8	4	0	1	1	4	5.4619	116.4053	4.37089634982286
CHEMBL2386430	Nc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CCCCC1	13.2830744869964	-0.434804530529985	13.2830744869964	0.010727780036736	0.348586747970508	455.967	433.791	455.107040244	160	0	0.268966548299919	-0.389892912628556	0.389892912628556	0.268966548299919	1.03225806451613	1.64516129032258	2.25806451612903	35.495692248681	9.93877362673371	2.26432053361524	-2.22730341011754	2.4501817324422	-2.36035718056499	7.19985018234394	-0.38443101605238	1.79280214396287	1104.3454219486	21.9574546788841	16.7672078281936	18.3396333551398	14.9355607457755	10.1766911018297	11.3711521557666	7.66470940077432	9.15334402256954	5.57614139319395	6.89610560743847	4.0084383268764	5.22707070468185	-2.9	13079519.7870807	21.3365463549798	9.07605714819494	4.57334867312581	188.74223537933	11.0504560811685	0	0	0	11.5945660040351	0	14.9088554528374	0	0	11.3367858779347	42.9961388959338	48.2340145030925	33.6378069652108	15.4878445172025	9.71784823288949	39.5333737488902	0	5.31678860400633	0	38.145948943778	5.73366747716219	69.2313396218968	0	21.5675016687923	11.0504560811685	10.6884682513714	0	22.9377257681672	16.8723316073171	0	10.1143182687656	42.4620967903989	48.5309365476929	5.02263331374133	21.5675016687923	0	98.26	4.92331104881767	14.9088554528374	0	17.636406833183	15.5871667821262	47.2507881604963	29.890341637784	24.2654682738464	12.1327341369232	5.31678860400633	17.3346073673947	0	7.38597428745611	24.6716750970715	15.2044796010962	9.12527899815773	-0.181702149995801	13.6969513784921	5.37512056549998	0	0	0.260869565217391	31	3	6	1	0	1	2	1	3	5	2	8	5	1	0	1	4	6.2884	125.607	4.58720357128346
CHEMBL2386589	Nc1sc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1	13.2000476960331	0.030908446712019	13.2000476960331	0.030908446712019	0.644660231929632	382.916	363.764	382.090661908	132	0	0.25699434389146	-0.389892808570335	0.389892808570335	0.25699434389146	0.961538461538462	1.61538461538462	2.26923076923077	35.4956919690827	9.97148782286054	2.28523145560589	-2.16716441030011	2.45172936622501	-2.27827870260635	7.19982472755061	0.079481435596807	1.91444689299984	928.649860562672	18.0956473593183	14.2436044660794	15.8160299930255	12.6478670455408	8.67814294414776	9.87260399808471	6.41766292143608	7.90629754323131	4.71149608661022	6.03146030085474	3.42418816429494	4.63743305225117	-2.3	1661436.52224044	17.1307957749442	7.13712650815589	3.10760471777253	161.569346914632	10.6335772080127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	54.0655093694638	36.1012803661692	28.5527448109648	10.5645334683849	4.79453718407182	33.8459874742066	0	4.89990973085048	0	12.841643245852	18.8231802889873	65.1833884215928	0	21.5675016687923	5.73366747716219	5.00108197668787	0	22.9377257681672	23.8966022720271	0	0	23.1996319216208	54.5973036161545	5.02263331374133	21.5675016687923	0	46.33	0	4.79453718407182	0	5.90717972935151	15.5871667821262	47.4986577264695	11.3367858779347	0	47.3644792100818	12.1327341369232	17.3346073673947	0	7.5473466683718	16.1306460660396	1.24660661795582	9.91924837630526	0.030908446712019	17.6957781234029	2.10635429615678	1.60088918283363	0	0.190476190476191	26	2	3	0	1	1	2	1	3	3	1	5	3	0	1	1	4	5.5537	109.7509	4.65286521708998
CHEMBL2386590	Nc1sc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCOCC1	13.2972699182554	-0.042424886621315	13.2972699182554	0.042424886621315	0.68960909279801	398.915	379.763	398.085576528	138	0	0.25715520113999	-0.38989280849361	0.38989280849361	0.25715520113999	1	1.66666666666667	2.33333333333333	35.4956920314323	9.97004377352933	2.28171690661539	-2.2694631804973	2.45025035823074	-2.40488046419242	7.19982556665192	0.030414476811137	1.88345919111904	948.317884706966	18.8027541405048	14.6518527565432	16.2242782834894	13.1478670455408	8.75549321333738	9.94995426727433	6.32292857594532	7.81156319774055	4.61651764102325	5.93648185526777	3.27040874106722	4.48365362902345	-2.34	2422388.65877027	18.0433927000155	7.72376642205087	3.58298706961276	166.682892144139	15.3704401618127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	54.0655093694638	23.2596371203172	28.5527448109648	23.7782973974107	9.53140013787187	33.8459874742066	0	4.89990973085048	0	0	32.0369442180132	65.1833884215928	0	21.5675016687923	5.73366747716219	5.00108197668787	0	22.9377257681672	37.110366201053	4.73686295380005	0	10.3579886757688	54.5973036161545	5.02263331374133	21.5675016687923	0	55.56	0	4.79453718407182	0	5.90717972935151	41.8904435229772	21.5675016687923	11.3367858779347	0	59.497213347005	0	22.0714703211947	5.38137077176805	7.52554882886563	16.1054724549285	1.19404013681791	9.78744040620364	-0.042424886621315	17.5635310312694	0	2.26279903454597	0	0.190476190476191	27	2	4	0	1	1	2	1	3	4	1	6	3	0	1	1	4	4.7901	111.3359	4.53357727756621
CHEMBL2386588	Nc1sc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CC1	12.8111588071443	-0.094091553287982	12.8111588071443	0.094091553287982	0.663695856735243	368.889	351.753	368.075011844	126	0	0.254638412319645	-0.389892912628937	0.389892912628937	0.254638412319645	1.04	1.72	2.36	35.4956919176959	9.973868346912	2.28814472355627	-2.09381597397194	2.44706451268918	-2.25705586407191	7.19982899583728	0.095274726903807	1.89252289314321	914.87414147294	17.3885405781318	13.4595275773959	15.0319531043421	12.1310302931352	8.17725232988664	9.37171338382359	6.16609082335191	7.65472544514714	4.24398579323872	5.56395000748324	2.84418957843245	4.0628219562379	-2.3	1072166.98642702	16.183746915169	6.54210822562602	3.27624421802847	154.99443331364	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	54.0655093694638	36.1012803661692	21.5050728282876	10.5645334683849	4.79453718407182	33.8459874742066	0	5.31678860400633	0	18.883484075	5.73366747716219	65.1833884215928	0	21.5675016687923	11.0504560811685	5.00108197668787	0	22.9377257681672	11.9490205584995	0	0	23.1996319216208	54.5973036161545	5.02263331374133	21.5675016687923	0	55.12	0	4.79453718407182	0	11.9490205584995	15.5871667821262	34.4091449146443	11.3367858779347	0	54.5973036161545	5.31678860400633	17.3346073673947	0	7.49209975479155	13.8124267587694	4.26652959743568	9.713739117046	-0.094091553287982	17.8418309179775	2.07857651837901	0	0	0.15	25	3	3	1	0	1	2	1	3	3	2	5	4	1	0	1	4	5.2099	105.1016	4.76725793727926
CHEMBL2386419	Nc1sc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1	13.1340598842418	-0.185431311413454	13.1340598842418	0.185431311413454	0.402228067478414	418.949	399.797	418.090661908	144	0	0.254689969100429	-0.389892912560919	0.389892912560919	0.254689969100429	0.862068965517241	1.48275862068966	2.13793103448276	35.4956921162714	9.97333996966886	2.23907979247478	-2.10132319162094	2.44478024076597	-2.23304202515818	7.19983088095272	0.095256632595856	1.7714661245298	1123.02662330923	20.2169677028779	15.5618218729679	17.1342473999141	14.1310302931352	9.18987099807361	10.3843320520106	6.58663151205297	8.0752661338482	4.62731131632434	5.94727553056886	3.22554517548996	4.4441775532954	-3.08	6277951.61917695	19.245734749746	8.51528402939622	4.18642137449575	178.32747444444	11.0504560811685	0	0	0	5.90717972935151	0	4.79453718407182	0	0	11.3367858779347	84.3973447117719	28.8230886120142	22.0079884050522	10.5645334683849	4.79453718407182	33.8459874742066	0	5.31678860400633	0	6.54475640591258	5.73366747716219	101.078675255598	0	21.5675016687923	11.0504560811685	5.00108197668787	0	22.9377257681672	5.90717972935151	6.54475640591258	0	15.9214401674658	84.9291389584626	5.02263331374133	21.5675016687923	0	55.12	0	4.79453718407182	0	5.90717972935151	22.1319231880388	27.1309531604893	11.3367858779347	0	84.9291389584626	5.31678860400633	17.3346073673947	0	7.50672783554261	14.1019150324739	4.15005632432863	10.6550622874222	-0.185431311413454	27.2759474624515	0	0.440166813639036	0	0.041666666666667	29	3	3	0	0	0	3	1	4	3	2	5	5	0	0	0	4	6.2477	122.2256	4.64282774227697
CHEMBL3127245	O.O=C(N/N=C/c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O)c1ccccc1.[Cl-]	12.3621148675482	-2.0875967510644	12.3621148675482	0	0.169796692083645	569.041	538.801	568.16825713	202	0	0.270861905943462	-1	1	0.270861905943462	0.7	1.15	1.625	35.4530021125369	10.1282511394443	2.44892735887473	-2.27608084200984	2.57761708479389	-2.99600828561467	7.94644080432713	-1.76734004516576E-05	2.20499779837105E-06	1437.45696595335	26.2106852455538	21.6913667917105	23.3417229287289	18.6646703563816	12.4195815967383	14.3936779152719	8.93283311317626	12.4177579089765	6.50829489139158	10.8868505565801	4.66262054086317	8.8924696976578	-4.28	656270962.023358	30.2640827034948	14.2037835410713	6.64268262042972	240.844109970219	22.989752391902	28.9256107125335	0	0	5.90717972935151	0	4.79453718407182	5.42579139711039	5.10140752573972	0	78.8627718900009	66.2271221763131	11.126902983394	12.3765106070032	27.7842895759739	35.2978791881364	0	5.42579139711039	5.10140752573972	6.16191002746792	0	156.216797049708	0	5.74951183328391	33.7464442470071	0	5.74951183328391	7.26247919053286	22.7044995396089	6.16191002746792	0	21.4848916591628	144.627850100357	0	0	0	93.19	7.26247919053286	9.90106457891253	0	29.5399165596967	11.126902983394	11.7253615191649	22.128220268252	30.331835342308	36.3982024107697	83.3236037443895	0	0	0	12.3621148675482	18.5504965468573	4.68280543581817	-0.199817755759117	46.5710813066526	2.25980523883617	0	-2.0875967510644	0.03030303030303	40	4	5	0	0	0	5	0	5	3	2	7	8	0	0	0	5	1.8295	162.0748	4.84163750790475
CHEMBL4170362	O=C(/C=C/CN1CCC(CO)CC1)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	13.0568642347511	-0.209413220407539	13.0568642347511	0.068730134871008	0.410270540756258	543.668	506.372	543.284554664	210	0	0.247689201256992	-0.485667738542631	0.485667738542631	0.247689201256992	1.15	2.025	2.85	16.5456069933983	9.97892302440222	2.24054688970216	-2.30791853318269	2.38811938529021	-2.34405444178765	6.03456708486133	-0.111494486980296	1.26392269962888	1365.08796004294	27.3129795411257	22.7969471842158	22.7969471842158	19.674167731045	14.3703670295009	14.3703670295009	10.8683234315954	10.8683234315954	8.11915331585282	8.11915331585282	5.85438575054087	5.85438575054087	-3.53	2504602149.25933	26.6802607403157	12.3275725642151	5.96327318630361	234.358753106428	24.7969516372976	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	62.3868909783108	49.3332140637079	24.4178509213257	19.3747904865126	34.0027399886347	0	14.8678667727449	5.91790604616139	38.2080745023784	56.2163698520459	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	77.9852118018745	15.9522217607979	5.91790604616139	31.246737983401	54.877562699202	0	10.9029249320811	0	100.05	0	9.90106457891253	0	18.6180280816127	37.1133244890673	74.1465513169674	5.563451491697	12.4033401815984	18.2087542437571	44.3660548605009	14.4577044285473	11.8305281338761	0	26.8784145161437	13.2898646171681	3.82927689553413	1.59350316703362	12.2945624332209	9.89528687655064	4.88856336047278	0	0.451612903225806	40	2	9	0	3	3	2	1	3	8	2	9	8	0	2	2	6	4.0808	155.1785	5.26280735729526
CHEMBL4172290	O=C(/C=C/CN1CCC(CO)CC1)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	13.0114096892966	-0.211079887074205	13.0114096892966	0.067352724402689	0.426494220315462	529.641	494.361	529.2689046	204	0	0.247689201256992	-0.485667738542631	0.485667738542631	0.247689201256992	1.15384615384615	2.02564102564102	2.84615384615385	16.5456049894593	9.97892599890206	2.24960355382738	-2.29503209204891	2.39303834391229	-2.34405140966738	6.03508175655711	-0.111494314465689	1.25066996963432	1348.43210226378	26.6058727599392	22.0898404030293	22.0898404030293	19.174167731045	13.8703670295009	13.8703670295009	10.5147700410021	10.5147700410021	7.89606613642275	7.89606613642275	5.65901932651323	5.65901932651323	-3.53	1624998141.84539	25.7322253751921	11.6915021498874	5.75439188217638	227.993810992031	24.7969516372976	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	55.9660693553848	49.3332140637079	24.4178509213257	19.3747904865126	34.0027399886347	0	14.8678667727449	5.91790604616139	31.7872528794523	56.2163698520459	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	77.9852118018745	15.9522217607979	5.91790604616139	24.825916360475	54.877562699202	0	10.9029249320811	0	100.05	0	9.90106457891253	0	18.6180280816127	37.1133244890673	67.7257296940414	5.563451491697	12.4033401815984	24.2751213122187	43.2836663129865	9.4737259076001	11.7986938143495	0	26.7340547836144	13.2604239345649	3.80243803498991	1.58368892180031	12.2087680738104	8.74883203936076	4.86310039750981	0	0.433333333333333	39	2	9	0	3	3	2	1	3	8	2	9	8	0	2	2	6	3.6907	150.5615	5.48017200622428
CHEMBL4161960	O=C(/C=C/CN1CCCC1)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.9236409242046	-0.173345833576263	12.9236409242046	0.047139053994213	0.480568108580035	499.615	466.351	499.258339916	192	0	0.247689201256969	-0.485667738542631	0.485667738542631	0.247689201256969	1.13513513513514	2.02702702702703	2.89189189189189	16.5455737610241	10.010819683351	2.2379215086643	-2.30780090546346	2.38769452629511	-2.25281617781231	6.03453843964968	-0.111491280370313	1.33289413263985	1297.94177681175	25.0285224907496	21.0652765383397	21.0652765383397	18.2423160784669	13.3293943920925	13.3293943920925	9.94948035397278	9.94948035397278	7.35248672144761	7.35248672144761	5.46799764731813	5.46799764731813	-3.49	671038821.818849	23.8814850526975	10.8632909612064	5.30752983644471	216.834635125439	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	56.4689849321494	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	38.2080745023784	49.6094878875329	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	66.2718024425209	15.9522217607979	0	31.246737983401	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	24.6506620369933	62.1622782023444	24.0924810122326	12.4033401815984	18.2087542437571	44.3660548605009	14.4577044285473	11.8076110094955	0	26.7977344312208	3.94733629087029	3.8954526876943	1.27198879860586	12.351098550669	10.5085658450809	5.08687905302993	0	0.413793103448276	37	1	8	0	3	3	2	1	3	7	1	8	7	0	2	2	6	4.4723	144.6027	5.23807216157947
CHEMBL4171594	O=C(/C=C/CN1CCCC1)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.8781863787501	-0.17501250024293	12.8781863787501	0.045761643525894	0.505280068053151	485.588	454.34	485.242689852	186	0	0.247689201256969	-0.485667738542631	0.485667738542631	0.247689201256969	1.16666666666667	2.05555555555556	2.91666666666667	16.5455717832196	10.1326210198743	2.2475332287441	-2.21421420467849	2.39264486266206	-2.19775915283457	6.03505287539374	-0.111491107468657	1.32092145384687	1281.41533196152	24.321415709563	20.3581697571532	20.3581697571532	17.7423160784669	12.8293943920925	12.8293943920925	9.59592696337951	9.59592696337951	7.12939954201755	7.12939954201755	5.27263122329049	5.27263122329049	-3.49	415708084.895112	22.9413857546989	10.2438430656076	4.7857664394268	210.469693011042	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	24.2751213122187	50.0481633092234	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	31.7872528794523	49.6094878875329	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	66.2718024425209	15.9522217607979	0	24.825916360475	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	24.6506620369933	61.428842854102	18.405094737549	12.4033401815984	18.2087542437571	49.3500333814481	9.4737259076001	11.7757766899689	0	26.6533746986914	3.93036098222832	3.86861382715008	1.26159785210381	12.2653041912586	9.3502223351986	5.06141609006697	0	0.392857142857143	36	1	8	0	3	3	2	1	3	7	1	8	7	0	2	2	6	4.0822	139.9857	5.82102305270683
CHEMBL4176644	O=C(/C=C/CN1CCCCC1)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.9915421587725	-0.170741666909596	12.9915421587725	0.048125247288099	0.452023405822778	513.642	478.362	513.27398998	198	0	0.247689201256969	-0.485667738542631	0.485667738542631	0.247689201256969	1.10526315789474	2	2.86842105263158	16.5455757675922	10.0108177879356	2.23792948991588	-2.3078211027314	2.38778785590075	-2.29369943234098	6.0345459585096	-0.111493246233792	1.31150870979428	1314.48620677823	25.7356292719361	21.7723833195262	21.7723833195262	18.7423160784669	13.8293943920925	13.8293943920925	10.3030337445661	10.3030337445661	7.60248672144761	7.60248672144761	5.64477434261476	5.64477434261476	-3.49	1023477274.91662	24.8244568803838	11.4938602440526	5.51413471288407	223.199577239835	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	30.6959429351447	56.4689849321494	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	44.6288961253044	49.6094878875329	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	66.2718024425209	15.9522217607979	0	37.667559606327	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	24.6506620369933	62.1622782023444	30.5133026351586	12.4033401815984	18.2087542437571	44.3660548605009	14.4577044285473	11.8303887872733	0	26.9147428086458	3.96083937729004	3.89949733006226	1.27695656903473	12.3656595467852	11.8317031945454	5.08687905302993	0	0.433333333333333	38	1	8	0	3	3	2	1	3	7	1	8	7	0	2	2	6	4.8624	149.2197	5.44009337496389
CHEMBL4160978	O=C(/C=C/CN1CCCCC1)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1	12.946087613318	-0.172408333576263	12.946087613318	0.046747836819779	0.480568108580035	499.615	466.351	499.258339916	192	0	0.247689201256969	-0.485667738542631	0.485667738542631	0.247689201256969	1.13513513513514	2.02702702702703	2.89189189189189	16.5455737882034	10.1279206652534	2.24755268519173	-2.24306563716017	2.3927322123325	-2.29366428161827	6.03506048113798	-0.111493073413319	1.29903608181134	1297.94177681175	25.0285224907496	21.0652765383397	21.0652765383397	18.2423160784669	13.3293943920925	13.3293943920925	9.94948035397278	9.94948035397278	7.37939954201755	7.37939954201755	5.44940791858712	5.44940791858712	-3.49	663787854.830313	23.8814850526975	10.8632909612064	5.30752983644471	216.834635125439	19.6904242424569	23.9986610736318	0	5.90717972935151	0	0	9.6944469149223	9.96795704189442	0	0	30.6959429351447	50.0481633092234	42.726332099195	24.4178509213257	14.2682630916719	34.0027399886347	0	14.8678667727449	0	38.2080745023784	49.6094878875329	60.441014190899	0	5.74951183328391	14.9535612886569	17.1926353272022	5.74951183328391	0	66.2718024425209	15.9522217607979	0	31.246737983401	54.877562699202	0	10.9029249320811	0	79.82	0	4.79453718407182	0	12.0111461170998	24.6506620369933	61.428842854102	24.825916360475	12.4033401815984	18.2087542437571	49.3500333814481	9.4737259076001	11.7985544677467	0	26.7703830761164	3.94386406864807	3.87265846951804	1.26656562253268	12.2798651873748	10.673359684663	5.06141609006697	0	0.413793103448276	37	1	8	0	3	3	2	1	3	7	1	8	7	0	2	2	6	4.4723	144.6027	5.34582345812204
CHEMBL3984615	O=C(/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)NCCc1ccc(O)cc1)[C@H](c1ccc(O)c(O)c1)O2)NCCc1ccc(O)cc1	13.6098894581656	-0.92393856922776	13.6098894581656	0.108100688527658	0.105768948905217	596.636	564.38	596.215865984	226	0	0.24350982313545	-0.507966645180265	0.507966645180265	0.24350982313545	0.704545454545455	1.31818181818182	1.93181818181818	16.5044237308665	9.88641316223948	2.42054685341364	-2.19518973294846	2.51101130953262	-2.32797172534692	5.92114493142161	-0.123606206878242	1.32741615182667	1683.27142023133	31.2166032239484	23.6041945498612	23.6041945498612	21.1727441887934	14.0258334070387	14.0258334070387	10.4709384306087	10.4709384306087	7.33913320446706	7.33913320446706	5.05456211486097	5.05456211486097	-5.64	7084265016.30095	29.8387365991934	13.1184919996804	7.03993308360263	253.064155253732	40.9030771360162	23.5208961004775	22.9980473331356	11.814359458703	0	0	9.58907436814364	0	0	0	30.331835342308	89.7024058671668	24.728984410356	0	39.8585742961472	17.8903795655369	0	10.6335772080127	0	24.8635156797617	13.0895128118252	112.75604945532	0	34.4970709997034	15.3704401618127	0	34.4970709997034	0	50.4365092447317	22.4307176139957	0	39.8391298923947	84.9387919968348	0	6.07602010683388	0	168.58	12.0218724339097	35.1217113423472	0	46.3114304584064	42.6215105327682	11.126902983394	36.4175084875142	54.5973036161545	0	10.6335772080127	4.73686295380005	6.06291916102249	0	26.0649424564075	55.3972979530513	3.15601821473682	-2.14619325578989	20.6086377740223	3.01942169524527	0.670289334637506	0	0.176470588235294	44	7	10	0	1	1	4	0	4	8	7	10	10	0	0	0	5	4.1629	162.6634	4.18045606445813
CHEMBL3317616	O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)/C=C/c1ccccc1Oc1ncnc2ccc(Cl)cc12	12.3750459141161	-0.526649308495941	12.3750459141161	0.11421290575683	0.157700594667185	492.318	477.198	491.04396132	168	0	0.269628777651642	-0.437622914798257	0.437622914798257	0.269628777651642	0.941176470588235	1.70588235294118	2.5	35.4967854143052	10.1214008409472	2.09940383508404	-2.09565120071177	2.30721836170898	-1.93314494631777	6.31971742472307	-0.384446229155335	1.55002261128189	1468.02212075016	24.0787750224437	17.3908169322182	18.9026748242551	16.4018872409643	9.91748867078011	10.6734176167986	7.01214193573707	7.85577784294966	4.73117828684147	5.31048143753494	3.07365089343571	3.42629654761732	-4.07	46082462.8045207	23.1004331183512	10.2468221082135	5.45608699411542	203.646632038682	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	5.68738627468356	0	14.9088554528374	9.96795704189442	0	0	41.4009809858499	60.1993672613406	27.7414522561029	15.8262359808987	14.4547111866895	57.7274761472624	0	9.96795704189442	0	0	0	110.429518852691	0	11.6295001697193	4.73686295380005	5.68738627468356	11.6295001697193	23.201879780465	20.674513037077	4.79453718407182	10.1143182687656	11.126902983394	79.1430309730484	10.0452666274827	23.0549651457488	0	95.22	4.92331104881767	14.9088554528374	0	11.4706312210485	43.704594712677	0	42.754481600651	42.4742225176035	6.06636706846161	9.96795704189442	27.9387427342651	6.01907941787829	12.1774772860256	31.2223617485411	12.431809690034	1.58450916042595	0.480336515888395	16.3942155424309	7.07909952766476	0	0	0	34	0	7	0	0	0	3	1	4	6	0	9	7	0	0	0	4	6.9328	132.2454	5.60032627851896
CHEMBL2299167	O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1	11.7141931216931	-0.513428760393046	11.7141931216931	0.07280315675653	0.401923018592919	276.679	267.607	276.030169828	96	0	0.269628777693454	-0.358524487758511	0.358524487758511	0.269628777693454	1.36842105263158	2.15789473684211	2.78947368421053	35.4956915410931	10.1358351569827	2.08227269645902	-1.97782470257186	2.22808487784099	-1.93592655554589	6.31829801270122	-0.384445584551511	2.25250305796436	647.912870169977	13.8280626458167	9.66872509341778	10.4246540394362	9.07538740046941	5.37459596124847	5.7525604342577	3.7443059024587	4.1515060291993	2.46807803654091	2.81228408444664	1.5112823217435	1.69182495197224	-2.4	26554.7873246788	13.041632231405	5.49490382708705	3.08148148148148	113.220645107006	4.98397852094721	0	0	5.78324494636494	5.68738627468356	0	14.9088554528374	0	0	0	11.6009398902325	35.9145929107496	23.3522110222776	10.6172390436661	9.71784823288949	29.1475912181149	0	4.98397852094721	0	0	0	68.9990300898074	0	0	0	5.68738627468356	0	11.6009398902325	15.6905345161298	0	10.1143182687656	16.0519166706173	42.604699020755	5.02263331374133	6.07602010683388	0	76	4.92331104881767	14.9088554528374	0	11.4706312210485	16.2800128002868	0	30.3511414190526	18.3295777085363	0	4.98397852094721	11.6009398902325	0	5.91629562267294	24.6319481102945	11.0040560877448	0.796248766481902	-0.229099269337364	7.41161191042158	4.41338321616611	0	0	0	19	1	5	0	0	0	1	1	2	3	1	6	4	0	0	0	2	3.4724	72.2636	4.25963731050576
CHEMBL2299359	O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccco1	11.6516931216931	-0.525774439405392	11.6516931216931	0.08842815675653	0.369213970825576	277.663	269.599	277.014185416	96	0	0.269628777725888	-0.460888894863057	0.460888894863057	0.269628777725888	1.36842105263158	2.15789473684211	2.78947368421053	35.4956915471202	10.1384665919362	2.08809257486508	-1.97568039731952	2.22900779086687	-1.91379971357634	6.3182551445948	-0.384445601359403	2.25250305796436	646.667757672141	13.8280626458167	9.57697338388164	10.3329023299001	9.07538740046941	5.27574723228111	5.65371170529033	3.63781119769665	4.04501132443726	2.36869375029878	2.71289979820451	1.43879381119351	1.61933644142226	-2.4	26554.7873246788	13.041632231405	5.49490382708705	3.08148148148148	112.805813950069	4.41715093705335	0	5.76024741887444	5.78324494636494	5.68738627468356	0	14.9088554528374	0	0	0	11.6009398902325	35.9145929107496	17.1553674506645	11.1864740444567	14.1349991699428	29.1475912181149	0	0	0	0	0	69.1316689378593	0	0	0	5.68738627468356	0	11.6009398902325	10.7065559951826	0	10.1143182687656	16.1182360946433	47.0881693818343	5.02263331374133	6.07602010683388	0	73.35	4.92331104881767	14.9088554528374	0	17.2308786399229	10.5860848054383	0	42.6806714831533	6.06636706846161	0	0	16.0180908272859	4.93389526643991	5.90067062267294	21.7717009605087	10.9736479244795	0.310435536869069	-0.14779992861342	7.14101084592171	4.0608832161661	0	0	0	19	0	5	0	0	0	1	1	2	4	0	6	4	0	0	0	2	3.7373	70.1789	4.20760831050175
CHEMBL471494	O=C(/C=C/c1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)o1)NO	12.0854895598429	-0.676603664824402	12.0854895598429	0.293249038085799	0.36894195448736	352.173	341.085	351.006513192	118	0	0.266978933388066	-0.457373925858218	0.457373925858218	0.266978933388066	1.04347826086957	1.69565217391304	2.34782608695652	35.4967878565614	10.113227481008	2.08049317695766	-1.99506440362613	2.21534100177134	-2.14227269644037	6.36108935756745	-0.123636254906377	2.09761449745617	793.12796549966	16.8196264773794	11.6240398356166	13.1358977276535	10.9904023006419	6.3881525309684	7.14408147698685	4.3712730886335	5.2149089958461	2.74957677532852	3.31426209915631	1.67655193686737	2.05933382226363	-2.34	165923.351334744	17.0208184576716	7.78152109158915	4.82172274510088	141.320984300782	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	23.201879780465	48.5598956628097	16.6621049122722	5.02263331374133	19.2134783299743	47.0443446698492	0	5.4800965981212	0	0	0	69.6130885129044	0	0	5.4800965981212	0	0	23.201879780465	16.8976777004937	4.79453718407182	0	21.8784835135177	46.9010264930292	10.0452666274827	12.1520402136678	0	79.54	5.90717972935151	9.58907436814364	0	5.78324494636494	27.1292129569285	6.07602010683388	29.7745239870845	24.2654682738464	0	0	32.8262837422957	5.37227472110243	11.7994987275545	22.9372178039798	9.08621677803451	1.75400556783844	-0.183368053078087	7.86401966099434	5.25902368246299	0	0	0	23	2	5	0	0	0	1	1	2	4	2	7	5	0	0	0	2	4.0011	87.4977	4.60730304674033
CHEMBL459677	O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)o1)NO	11.9237365993995	-0.660733092364586	11.9237365993995	0.176095331536348	0.383437577011609	317.728	305.632	317.045485544	112	0	0.266978933388066	-0.457373925887605	0.457373925887605	0.266978933388066	1	1.59090909090909	2.18181818181818	35.4956914622557	10.1178411058404	2.02213686153142	-1.94708041968649	2.13336262274499	-2.14227250394674	6.30267872772416	-0.123636176239349	2.02684220616596	728.859010189976	15.9493829893763	11.323425631797	12.0793545778155	10.579718698119	6.28250362779712	6.66046810080634	4.25399789066839	4.69043367114037	2.6844501332086	2.93642644854809	1.6108320904902	1.73682024815994	-2.63	114731.633012004	15.7530943933885	7.39876440245841	4.44233983341937	131.0177180739	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	11.6009398902325	54.6262627312713	16.6621049122722	0	19.2134783299743	35.4434047796167	0	5.4800965981212	0	0	0	70.6568222676246	0	0	5.4800965981212	0	0	11.6009398902325	16.8976777004937	4.79453718407182	0	21.8784835135177	52.9673935614908	5.02263331374133	12.1520402136678	0	79.54	5.90717972935151	9.58907436814364	0	5.78324494636494	22.1065796431872	6.07602010683388	23.7081569186229	36.3982024107697	0	0	21.2253438520632	5.37536097463677	5.75965523563888	22.7538845824598	8.91507902064961	1.98907961060479	0.046099419982598	9.84983692990665	5.42211533723206	0	0	0	22	2	5	0	0	0	1	1	2	4	2	6	5	0	0	0	2	3.3477	82.4877	5.86966623150499
CHEMBL471495	O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1)NO	12.0601254882884	-0.674953580069922	12.0601254882884	0.26873439428003	0.36894195448736	352.173	341.085	351.006513192	118	0	0.266978933388066	-0.457373925858271	0.457373925858271	0.266978933388066	1.04347826086957	1.69565217391304	2.30434782608696	35.4968357197231	10.1137044453799	2.07684711735021	-1.99287729472296	2.21727619048951	-2.14227262056941	6.36907256958765	-0.123636259279732	2.08111705591785	793.12796549966	16.8196264773794	11.6240398356166	13.1358977276535	10.9904023006419	6.3881525309684	7.14408147698685	4.3712730886335	5.21490899584609	2.75230171873728	3.30010783001332	1.67953564544291	2.1811598843245	-2.34	162537.87797412	17.0208184576716	7.78152109158915	4.82172274510088	141.320984300782	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	23.201879780465	48.5598956628097	16.6621049122722	5.02263331374133	19.2134783299743	47.0443446698492	0	5.4800965981212	0	0	0	69.6130885129044	0	0	5.4800965981212	0	0	23.201879780465	16.8976777004937	4.79453718407182	0	21.8784835135177	46.9010264930292	10.0452666274827	12.1520402136678	0	79.54	5.90717972935151	9.58907436814364	0	10.8058782601063	22.1065796431872	6.07602010683388	29.7745239870845	24.2654682738464	0	0	32.8262837422957	5.37261508461409	11.7453573250485	22.9096823032575	9.07968224898529	1.79358961864044	-0.149459163660701	7.85533563856385	5.28208583343993	0	0	0	23	2	5	0	0	0	1	1	2	4	2	7	5	0	0	0	2	4.0011	87.4977	4.78941397509484
CHEMBL472533	O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1)NO	12.7638346831557	-0.680574362205855	12.7638346831557	0.284120022894373	0.385038799281151	301.273	289.177	301.075036084	112	0	0.266978933388066	-0.457373925887605	0.457373925887605	0.266978933388066	1	1.59090909090909	2.18181818181818	19.1421433591803	10.1148618896423	2.02512717992511	-1.94154397790734	2.12103741617404	-2.14227253274991	6.06160290671885	-0.123636588820588	2.02684220616596	728.859010189976	15.9493829893763	11.323425631797	11.323425631797	10.579718698119	6.28250362779712	6.28250362779712	4.25399789066839	4.25399789066839	2.6844501332086	2.6844501332086	1.6108320904902	1.6108320904902	-2.99	114731.633012004	15.399810092455	7.14287700018135	4.25515739721684	124.879987249945	4.41715093705335	17.3377156787948	5.78324494636494	0	5.90717972935151	0	14.7963273929209	9.87051164579602	0	0	0	54.6262627312713	11.6394715985309	0	23.6038933776491	23.8424648893842	0	5.4800965981212	0	0	0	71.4514097949292	0	0	5.4800965981212	4.39041504767482	0	0	16.8976777004937	4.79453718407182	5.8172208410459	21.8784835135177	52.9673935614908	0	12.1520402136678	0	79.54	11.7244005703974	13.9794894158185	0	5.78324494636494	17.0839463294459	6.07602010683388	47.9736251924693	12.1327341369232	0	0	9.62440396183064	18.1003067689036	0	22.6572355524774	8.33515714667989	1.81624010443195	-0.569408413222445	8.42849982144833	5.23196901928126	0	0	0	22	2	5	0	0	0	1	1	2	4	2	6	5	0	0	0	2	2.8334	77.4357	4.39642263184853
CHEMBL461763	O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)o1)NO	12.299208538175	-0.652801850834443	12.299208538175	0.126015336575401	0.321629714026191	333.343	318.223	333.10010796	124	0	0.266978933388066	-0.457373925887583	0.457373925887583	0.266978933388066	0.88	1.56	2.28	16.4668867618436	10.041184553863	2.03777178275848	-1.99658317738442	2.16914635388726	-2.14227257149971	6.08131389052801	-0.123636568715769	1.7222657983779	982.034653807213	17.6480536021256	13.1775119663567	13.1775119663567	12.1521983431904	7.5875383271488	7.5875383271488	5.30903468304584	5.30903468304584	3.58969407701059	3.58969407701059	2.33926467461688	2.33926467461688	-3.44	720669.72282715	16.4189131243136	7.41979691999348	4.10041653659355	143.396116378754	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	36.3982024107697	47.1996099548161	11.6394715985309	0	19.2134783299743	34.6149133183138	0	5.4800965981212	0	0	0	83.8332901592682	0	0	5.4800965981212	0	0	0	16.8976777004937	4.79453718407182	0	21.8784835135177	71.1664947668756	0	22.9244886425974	0	79.54	5.90717972935151	9.58907436814364	0	5.78324494636494	17.0839463294459	16.8484685357635	17.632136811789	24.2751213122187	36.3982024107697	0	9.62440396183064	5.44759563181461	0	23.2079753001763	10.4971142942418	2.08521663642788	0.137479041213225	16.7372673918106	5.55401837098221	0	0	0	25	2	5	0	0	0	2	1	3	4	2	5	5	0	0	0	3	3.8475	94.9837000000001	4.82131076022441
CHEMBL504669	O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(Cl)c2)o1)NO	11.949100670954	-0.662383177119066	11.949100670954	0.198471874746225	0.383437577011609	317.728	305.632	317.045485544	112	0	0.266978933388066	-0.457373925887552	0.457373925887552	0.266978933388066	1.09090909090909	1.77272727272727	2.40909090909091	35.4956914671964	10.1173449518454	2.02813853532124	-1.95216721078624	2.13950488148074	-2.14227257259712	6.3065185151474	-0.123636173158259	2.04538152383855	746.109010189976	15.9493829893763	11.323425631797	12.0793545778155	10.579718698119	6.28250362779712	6.66046810080634	4.25745221436234	4.69388799483432	2.6648459772481	2.89994308003584	1.63842402740238	1.82871187554158	-2.63	113086.434475395	15.7530943933885	7.39876440245841	4.44233983341937	131.0177180739	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	23.7336740271557	42.4935285943481	16.6621049122722	0	19.2134783299743	35.4434047796167	0	5.4800965981212	0	0	0	70.6568222676246	0	0	5.4800965981212	0	0	11.6009398902325	16.8976777004937	4.79453718407182	0	21.8784835135177	52.9673935614908	5.02263331374133	12.1520402136678	0	79.54	5.90717972935151	9.58907436814364	0	5.78324494636494	22.1065796431872	6.07602010683388	23.7081569186229	36.3982024107697	0	0	21.2253438520632	5.37502061112511	5.82879663814484	22.7814200831821	8.84402095710624	1.94949555980279	0.012190530565213	9.92111354492974	5.39905318625512	0	0	0	22	2	5	0	0	0	1	1	2	4	2	6	5	0	0	0	2	3.3477	82.4877	5.01772876696043
CHEMBL442661	O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)o1)NO	11.8555204240404	-0.650233823623559	11.8555204240404	0.121527430301781	0.382498392832059	283.283	270.179	283.084457896	106	0	0.266978933388066	-0.457373925887605	0.457373925887605	0.266978933388066	0.952380952380952	1.57142857142857	2.19047619047619	16.4668817947731	10.1193025056578	2.01108442807092	-1.92723217558036	2.11736936250595	-2.14227250185828	6.0614555576178	-0.123636100993032	2.02232200267672	683.312356154217	15.0791395013733	11.0228114279774	11.0228114279774	10.1858718480016	6.18283778876954	6.18283778876954	4.11313026962202	4.11313026962202	2.61401753109441	2.61401753109441	1.59909633003368	1.59909633003368	-2.92	81206.6521656556	14.4882996013695	7.02109567088665	4.29274296910366	120.714451847019	4.41715093705335	11.5204948377489	5.78324494636494	0	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	30.331835342308	30.3607944574249	11.6394715985309	0	19.2134783299743	23.8424648893842	0	5.4800965981212	0	0	0	71.7005560223449	0	0	5.4800965981212	0	0	0	16.8976777004937	4.79453718407182	0	21.8784835135177	59.0337606299524	0	12.1520402136678	0	79.54	5.90717972935151	9.58907436814364	0	5.78324494636494	17.0839463294459	6.07602010683388	17.632136811789	42.4742225176035	6.06636706846161	0	9.62440396183064	5.37735685941043	0	22.6711282206558	8.34148816519841	2.07148386860428	0.153005269968169	12.2146649414758	5.50420600802049	0	0	0	21	2	5	0	0	0	1	1	2	4	2	5	5	0	0	0	2	2.6943	77.4777	4.876801924968
CHEMBL1770713	O=C(/C=C/c1ccc(Br)cc1)/C=C/c1ccc(Br)cc1	11.7314348702444	-0.031631944444444	11.7314348702444	0.031631944444444	0.627886501931194	392.09	379.994	389.925489204	100	0	0.178177931628147	-0.289964768903465	0.289964768903465	0.178177931628147	0.7	1.05	1.4	79.9197615357974	10.1436165334031	1.92235594680114	-1.93547574120444	2.12484334369391	-1.84435849914943	9.10448016329864	-0.109840157222348	1.97859703245395	580.195151129295	14.3720327201867	10.5923804667578	13.7643735449872	9.63103029313523	6.04619023337891	7.63218677249362	4.1721380408675	6.00348909845088	2.62010988639632	3.67744091247279	1.56005494319816	2.08872045623639	-1.45	36123.23362831	14.9487415048306	7.3636189735793	4.90960508034266	134.830619144502	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	68.2773962834129	47.5444114709082	8.94543903166483	0	4.79453718407182	49.7951729559314	0	0	0	0	0	80.7553187764195	0	0	0	0	0	31.8598877958987	5.78324494636494	4.79453718407182	0	11.126902983394	69.6284157930255	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	20.0723420150588	0	24.3040804273355	48.5309365476929	31.8598877958987	0	2.04835324921725	6.75142556229168	11.7314348702444	0	1.99739201782131	-0.031631944444444	15.587769148204	6.74859042999916	0	0	0	20	0	1	0	0	0	2	0	2	1	0	3	4	0	0	0	2	5.5073	91.359	4.63657606708282
CHEMBL3764849	O=C(/C=C/c1ccc(Br)cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6092352263955	-0.5151520662979	13.6092352263955	0.010792679921805	0.23426881057861	583.845	562.677	582.046958532	188	0	0.247983364226243	-0.485667738545787	0.485667738545787	0.247983364226243	1.16216216216216	2	2.75675675675676	79.918731401605	10.1404731678441	2.2051104281242	-2.17425779611765	2.34774547210234	-2.17612566241085	9.10300213946547	-0.111415654972071	1.46886678591122	1476.99812652294	25.777445635193	19.379939324444	21.7218648095771	17.9406933812246	11.4431407031456	12.6141034457122	8.31926530636929	9.64214096190158	5.65558866423026	6.47390063893306	3.79490858502727	4.23978397177513	-3.53	331731953.86284	25.1334960846535	11.2474845753343	6.24644038250581	225.350398802039	20.1073031156128	29.8158819146777	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	39.6636179251051	48.0376740093005	34.1095388032023	29.440484235067	18.6586781393467	67.6096438836505	0	9.96795704189442	0	12.5247880106743	23.8473411370385	87.8766689600695	0	5.74951183328391	15.3704401618127	21.583050374877	5.74951183328391	27.5308837881819	35.1928670880201	9.53140013787187	5.8172208410459	11.984273114623	71.4733633135853	5.02263331374133	16.9789450389149	0	85.37	5.8172208410459	9.18495223174664	0	17.0337794308411	47.058836021593	16.4569926304554	24.5360743185216	24.2751213122187	24.2654682738464	36.5314781478564	21.0746657978326	26.171987348226	9.33508958184029	21.5540355747921	6.67578050842974	2.49537405599099	0.094720320405973	15.405440456404	5.20890707924667	1.08644285244203	0	0.148148148148148	37	2	7	0	1	1	3	1	4	6	2	10	7	0	1	1	5	6.748	145.8884	4.55052160081264
CHEMBL2299352	O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1	11.6187266943815	-0.020445601851852	11.6187266943815	0.020445601851852	0.672934909297134	276.133	266.053	274.99457604	80	0	0.201495001379572	-0.358524487781146	0.358524487781146	0.201495001379572	1.1875	1.9375	2.5625	79.9187310592122	10.1560960480822	1.99773634596263	-1.93203928732357	2.11414685639123	-1.92675687680495	9.10299333732308	0.10390716775269	2.09797715488124	497.238680993297	11.380468888624	8.48236518617972	10.0683617252944	7.75402019542349	4.86917412516172	5.66217239471907	3.33293145196922	4.24860698076091	2.16057415676737	2.6892396698056	1.31918749093668	1.5835202474558	-1.61	7391.64604899847	10.8929298874699	4.94411698461655	2.70206102958939	102.131950763266	4.98397852094721	0	0	5.78324494636494	0	0	4.79453718407182	0	0	0	34.1386981417064	35.9049398723773	10.6695630874455	5.69392799484846	4.79453718407182	27.7892089511482	0	4.98397852094721	0	0	0	64.4011650915945	0	0	0	0	0	15.9299438979493	10.7672234673121	0	0	16.0519166706173	53.143785605049	0	6.07602010683388	0	32.86	0	4.79453718407182	0	5.78324494636494	5.69392799484846	10.0361710075294	0	30.4816179222041	24.2654682738464	20.9139224188966	0	1.02809670781893	3.36095191645809	14.4927331086756	0	1.60784055597548	-0.020445601851852	11.3449232095399	5.10256677005054	0	0	0	16	1	2	0	0	0	1	1	2	1	1	3	3	0	0	0	2	3.6733	68.2992	4.35654732351381
CHEMBL1310758	O=C(/C=C/c1ccc(Br)cc1)c1ccco1	11.5562266943815	-0.131556712962963	11.5562266943815	0.131556712962963	0.628005870651494	277.117	268.045	275.978591628	80	0	0.220503773248953	-0.460888894892717	0.460888894892717	0.220503773248953	1.1875	1.9375	2.5625	79.918731059724	10.159811648706	2.02506891890334	-1.92721488727416	2.11765915455835	-1.89517128021304	9.10299327352796	0.101795509972867	2.09797715488124	495.238680993297	11.380468888624	8.39061347664359	9.97661001575829	7.75402019542349	4.77032539619435	5.5633236657517	3.22643674720717	4.14211227599886	2.06118987052523	2.58985538356347	1.24669898038669	1.51103173690581	-1.61	7391.64604899847	10.8929298874699	4.94411698461655	2.70206102958939	101.717119606329	4.41715093705335	0	5.76024741887444	5.78324494636494	0	0	4.79453718407182	0	0	0	34.1386981417064	35.9049398723773	4.47271951583241	6.26316299563906	9.21168812112517	27.7892089511482	0	0	0	0	0	64.5338039396465	0	0	0	0	0	15.9299438979493	5.78324494636494	0	0	16.1182360946433	57.6272559661284	0	6.07602010683388	0	30.21	0	4.79453718407182	0	5.78324494636494	5.76024741887444	10.0361710075294	12.3391831024729	18.2087542437571	24.2654682738464	15.9299438979493	4.41715093705335	6.01028055975477	3.35095191645809	11.5562266943815	0	0.975098261526833	0.223407803707903	11.0506346607871	4.75006677005054	0	0	0	16	0	2	0	0	0	1	1	2	2	0	3	3	0	0	0	2	3.9382	66.2145	4.23657200643706
CHEMBL476601	O=C(/C=C/c1ccc(Br)o1)/C=C/c1ccc(Br)o1	11.5229145408163	-0.143476946334089	11.5229145408163	0.143476946334089	0.731723088125147	372.012	363.948	369.884018316	92	0	0.17840726193459	-0.450017273278792	0.450017273278792	0.17840726193459	0.888888888888889	1.33333333333333	1.66666666666667	79.919761655894	10.253173958456	1.97028982735386	-1.85084452359731	2.15914383849636	-1.83149500723545	9.10344332182014	-0.109850646146322	1.96200763854776	553.03988298938	12.9578191578136	9.09947597092705	12.2714690491565	8.63103029313523	5.04131960926072	6.62731614837543	3.35278776034541	4.91594366491228	2.01170787971884	2.86411358064467	1.21979539642962	1.85795112219754	-1.33	16840.552590972	13.1099336512411	6.01911593343839	3.85408342939135	120.419277672656	8.8343018741067	11.5204948377489	15.1222758323847	0	0	0	4.79453718407182	0	0	0	0	80.4294364970807	0	0	13.6288390581785	49.7951729559314	0	0	0	0	0	57.2770342112828	0	0	0	0	0	31.8598877958987	5.78324494636494	4.79453718407182	0	11.5204948377489	54.5908412476406	0	12.1520402136678	0	43.35	0	4.79453718407182	0	5.78324494636494	20.8595257237686	0	12.1520402136678	36.4175084875142	0	31.8598877958987	8.8343018741067	11.7179995806863	6.37299083522298	11.5229145408163	0	0	1.08683426765768	7.05869695286542	6.07389715608466	0	0	0	18	0	3	0	0	0	0	2	2	3	0	5	4	0	0	0	2	4.6933	75.891	4.46470587995723
CHEMBL4542734	O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Br)cc2)cc1)NO	13.2431390617281	-0.83965243474826	13.2431390617281	0.286912068757516	0.127286210781483	547.409	524.225	546.090267316	182	0	0.266863337980053	-0.360888472856435	0.360888472856435	0.266863337980053	0.972222222222222	1.69444444444444	2.41666666666667	79.918731376159	10.0300432022667	2.23290869928385	-2.18598983347415	2.20370471053383	-2.4483176473804	9.10300265355287	-0.123712940953465	1.53575202115564	1412.00504407327	25.4929885848168	18.9946340281213	20.580630567236	17.4230552910195	11.0722319711912	11.8652302407486	8.01720880511557	8.93288433390726	5.54275480147269	6.07142031451093	3.68864643505263	3.95297919157174	-4.21	157355527.729314	24.9000975334204	11.4786036214535	6.2628623544137	215.051380961237	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	46.2617792402574	59.6674925694591	45.320167515667	0	19.5908645769928	56.3178143996024	0	15.7808637230747	0	12.462662452074	5.31678860400633	106.23234249091	0	0	16.1136738061339	5.68738627468356	0	15.9299438979493	33.954611562927	16.0098959910697	0	21.4848916591628	89.5419880158187	0	16.9789450389149	0	123.32	17.856200287851	14.3836115522155	0	12.3280013522775	16.8142892580776	20.9390959396105	17.632136811789	36.3982024107697	42.5950459823827	31.5474996269092	5.20725302477729	0.888357354307069	3.379184299451	40.6495904273632	15.2897563285122	5.00997595680404	-1.40862996029705	20.6430740072614	4.79869158659828	0	0	0.074074074074074	36	5	8	0	0	0	3	1	4	4	5	9	8	0	0	0	4	4.4288	141.4338	5.51144928349956
CHEMBL4574697	O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc2)cc1)NO	13.221871700617	-0.860919795859371	13.221871700617	0.2701082278796	0.139755233289797	502.958	479.774	502.140782896	182	0	0.266863337980053	-0.360888472856435	0.360888472856435	0.266863337980053	0.972222222222222	1.69444444444444	2.41666666666667	35.4956921902766	10.0300285643751	2.23296084363966	-2.18589701497022	2.20299262054613	-2.44831357702467	6.3021020964931	-0.123712946994177	1.53575202115564	1412.00504407327	25.4929885848168	18.9946340281213	19.7505629741398	17.4230552910195	11.0722319711912	11.4501964442004	8.01720880511557	8.45364458558756	5.54275480147269	5.79473111681218	3.68864643505263	3.81463459272237	-4.4	157355527.729314	24.7159744729192	11.3509525986892	6.17838704079862	211.487099582478	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	41.9327752325406	59.6674925694591	45.8700813135759	0	19.5908645769928	51.9888103918855	0	15.7808637230747	0	12.462662452074	5.31678860400633	106.782256288819	0	0	16.1136738061339	5.68738627468356	0	11.6009398902325	33.954611562927	16.0098959910697	0	21.4848916591628	85.0692684999863	5.02263331374133	16.9789450389149	0	123.32	17.856200287851	14.3836115522155	0	12.3280013522775	21.8369225718189	22.5423965306119	11.5561167049551	48.5309365476929	30.4623118454595	15.6175557289599	16.8081929150098	0	5.94318571236947	40.6034210933808	15.7682041791408	4.91007398393279	-1.454728576214	20.0816820479327	4.75927267056859	0	0	0.074074074074074	36	5	8	0	0	0	3	1	4	4	5	9	8	0	0	0	4	4.3197	138.7438	5.70774392864352
CHEMBL4563800	O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(I)cc2)cc1)NO	13.2529828117281	-0.82980868474826	13.2529828117281	0.294689846535293	0.090544688318035	594.409	571.225	594.076403216	182	0	0.266863337980053	-0.360888472856435	0.360888472856435	0.266863337980053	0.972222222222222	1.69444444444444	2.41666666666667	126.912704527125	10.03004646957	2.23289878352101	-2.18600836270588	2.20105945722254	-2.44834584121614	14.1119192731414	-0.123712932786768	1.53575202115564	1412.00504407327	25.4929885848168	18.9946340281213	21.1521323192977	17.4230552910195	11.0722319711912	12.1509811167794	8.01720880511557	9.26284102430238	5.54275480147269	6.26192089853147	3.68864643505263	4.04822948358201	-3.96	157355527.729314	25.1424582473259	11.6471762173037	6.37471456363215	220.44567147664	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	30.331835342308	82.2583631965272	44.4176302709	0	19.5908645769928	62.9787411287211	0	15.7808637230747	0	12.462662452074	5.31678860400633	105.329805246143	0	0	16.1136738061339	5.68738627468356	0	22.5908706270681	33.954611562927	16.0098959910697	3.5701822710654	21.4848916591628	85.0692684999863	0	16.9789450389149	0	123.32	17.856200287851	14.3836115522155	0	5.90717972935151	23.2351108810036	20.0365586948435	17.632136811789	24.2654682738464	54.727780119306	38.2084263560279	5.20725302477729	1.04585735430707	2.19241793118588	40.6709602333779	15.3219858702148	5.05621629853301	-1.38729288664406	20.9029182855792	4.8169369134463	0	0	0.074074074074074	36	5	8	0	0	0	3	1	4	4	5	9	8	0	0	0	4	4.2709	146.4508	5.49214412830417
CHEMBL4588104	O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO	13.5060112823756	-0.850926987007435	13.5060112823756	0.283988709599037	0.114801455816221	518.573	492.365	518.195405312	194	0	0.266863337980053	-0.360888472856435	0.360888472856435	0.266863337980053	0.871794871794872	1.61538461538462	2.41025641025641	16.4668332562818	10.0278622985259	2.23423386504585	-2.18785717055868	2.21620106547475	-2.44835037005508	6.02363946855046	-0.123713280064198	1.37286891985468	1688.33250472907	27.1916591975661	20.848720362681	20.848720362681	18.9955349360909	12.3772666705429	12.3772666705429	9.07224559749303	9.07224559749303	6.44799874527468	6.44799874527468	4.42250050842534	4.42250050842534	-5.21	964097338.582511	25.4400078671837	11.4530032494009	6.03160493411071	223.865497887331	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	60.6636706846161	58.3072068614655	40.8474479998346	0	19.5908645769928	51.1603189305826	0	15.7808637230747	0	12.462662452074	5.31678860400633	119.958724180462	0	0	16.1136738061339	5.68738627468356	0	0	33.954611562927	16.0098959910697	0	21.4848916591628	103.268369705371	0	27.7513934678445	0	123.32	17.856200287851	14.3836115522155	0	12.3280013522775	16.8142892580776	27.2388248527076	17.632136811789	24.2654682738464	72.9268813246908	15.6175557289599	5.20725302477729	0	0	41.1181259083912	17.5116765831119	5.04876431979647	-1.39816352073421	27.0702454875234	4.8160178885779	0	0	0.064516129032258	39	5	8	0	0	0	4	1	5	4	5	8	8	0	0	0	5	4.8195	151.2398	5.63078414258986
CHEMBL4592929	O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO	13.2659240437765	-0.84397204453662	13.2659240437765	0.28440730527805	0.127286210781483	547.409	524.225	546.090267316	182	0	0.266863337980053	-0.360888472856435	0.360888472856435	0.266863337980053	1	1.77777777777778	2.52777777777778	79.9187313762248	10.0300392550844	2.23347140360059	-2.18651914668329	2.20659230826362	-2.44836447345793	9.10301937347709	-0.123712959282596	1.54269385641195	1429.25504407327	25.4929885848168	18.9946340281213	20.580630567236	17.4230552910195	11.0722319711912	11.8652302407486	8.02066312880952	8.93633865760121	5.52315064551219	6.01640228422923	3.72165986121084	4.12089826870131	-4.21	153716358.608298	24.9000975334204	11.4786036214535	6.2628623544137	215.051380961237	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	52.328146308719	53.6011255009975	45.320167515667	0	19.5908645769928	56.3178143996024	0	15.7808637230747	0	12.462662452074	5.31678860400633	106.23234249091	0	0	16.1136738061339	5.68738627468356	0	15.9299438979493	33.954611562927	16.0098959910697	0	21.4848916591628	89.5419880158187	0	16.9789450389149	0	123.32	17.856200287851	14.3836115522155	0	12.3280013522775	16.8142892580776	20.9390959396105	17.632136811789	36.3982024107697	42.5950459823827	31.5474996269092	5.20725302477729	0.822336510752014	3.40002165930081	40.682519122477	15.2950297482472	4.99792145198802	-1.414291494984	20.6712018769946	4.79526112522441	0	0	0.074074074074074	36	5	8	0	0	0	3	1	4	4	5	9	8	0	0	0	4	4.4288	141.4338	5.69897000433602
CHEMBL4575399	O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1)NO	13.1495219273744	-0.844727902435335	13.1495219273744	0.281510834189614	0.153500138053478	469.501	446.317	469.175004216	176	0	0.266863337980053	-0.360888472856435	0.360888472856435	0.266863337980053	1	1.74285714285714	2.48571428571429	16.4668298121984	10.0304370304954	2.23244079758941	-2.18456421911805	2.19746419604727	-2.44835047311105	6.01438475028053	-0.12371297423026	1.53115961603057	1363.54320958434	24.6227450968138	18.5638831506121	18.5638831506121	17.0292084409022	10.8222972449913	10.8222972449913	7.74620451037954	7.74620451037954	5.37885367907117	5.37885367907117	3.59067196951375	3.59067196951375	-4.76	110419212.718036	23.3999264945457	10.906140850804	5.97890493801686	200.403481336542	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	24.57484309794	5.4800965981212	0	0	30.331835342308	47.5347584325359	53.2411351430607	0	19.5908645769928	40.387870501653	0	20.7648422440219	0	12.462662452074	5.31678860400633	102.02057598138	0	0	16.1136738061339	5.68738627468356	0	0	38.9385900838742	16.0098959910697	0	21.4848916591628	85.3302215062892	0	16.9789450389149	0	136.21	17.856200287851	14.3836115522155	0	12.3280013522775	16.8142892580776	22.5423965306119	11.5561167049551	48.7918895539958	30.4623118454595	20.6015342499071	5.20725302477729	0	0	44.4312281685024	15.2081223643332	4.95026774322151	-1.43064550089964	16.7497245216331	7.92463603654273	0	0	0.076923076923077	35	5	9	0	0	0	2	2	4	5	5	9	8	0	0	0	4	3.0613	131.5288	4.92408823851722
CHEMBL3961877	O=C(/C=C/c1ccc(C(=O)c2ccc3ccccc3n2)cc1)NO	12.5360175702257	-0.615262414301986	12.5360175702257	0.162607499790039	0.335354756416494	318.332	304.22	318.100442308	118	0	0.266863337979945	-0.288367658280341	0.288367658280341	0.266863337979945	0.958333333333333	1.70833333333333	2.45833333333333	16.4667934646123	10.0444440183948	2.10502017497976	-2.03156832822948	2.1520357597609	-2.14285378802062	6.08260102476439	-0.123630797620239	1.83294530457612	930.754582187944	16.9409468209391	12.6391270022032	12.6391270022032	11.669035095596	7.29915336299526	7.29915336299526	5.14971298383437	5.14971298383437	3.54128141272437	3.54128141272437	2.29516209672952	2.29516209672952	-3.31	376856.016580858	15.5805552660352	6.84888447179958	3.36512481328998	137.781153899015	0	5.69392799484846	0	5.78324494636494	5.90717972935151	0	14.7963273929209	10.4640751190684	0	0	48.5309365476929	23.7722057354541	17.0256958129957	5.51670071761626	14.7963273929209	28.6693697146314	0	10.4640751190684	0	0	0	83.5605217696924	0	0	5.4800965981212	0	0	0	21.8816562214409	4.79453718407182	0	21.6153681623143	66.73969079145	0	16.9789450389149	0	79.29	5.90717972935151	9.58907436814364	0	5.78324494636494	11.2573794865455	16.4663764237781	17.632136811789	30.331835342308	30.331835342308	4.98397852094721	5.20725302477729	0	0	27.878465547705	9.41166598195909	3.92733943231702	-0.777869914092025	17.995120143184	2.73194547559356	0	0	0	24	2	5	0	0	0	2	1	3	4	2	5	4	0	0	0	3	2.9844	90.5807	6.2518119729938
CHEMBL4166084	O=C(/C=C/c1ccc(CNC2CC2c2ccccc2)cc1)NO	10.9262487407855	-0.531082986676941	10.9262487407855	0.531082986676941	0.436745099531245	308.381	288.221	308.15247788	118	0	0.266863337968795	-0.309292794931728	0.309292794931728	0.266863337968795	1.1304347826087	1.8695652173913	2.56521739130435	16.4667809825611	10.1086510822262	2.3692338695705	-2.05162396248103	2.4017934435876	-2.16709654069536	5.90273845841977	-0.123628456431094	1.48265506522339	680.275617591932	16.070703332936	12.7752289478021	12.7752289478021	11.2583514930731	7.75475231771098	7.75475231771098	5.79124197415192	5.79124197415192	4.10361047468806	4.10361047468806	2.69394922377762	2.69394922377762	-2.43	398437.63479519	15.4651032862071	7.22143914303407	4.28008070889446	135.357176659558	5.31678860400633	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	54.5973036161545	29.1871962048509	24.5805233880558	0	10.0017902088491	11.9831998361854	0	10.7968852021275	0	24.9253249041479	0	77.3636781980794	0	0	10.7968852021275	0	0	0	17.1562735832768	11.3392935899844	0	29.0290821441784	60.6733237229884	0	6.07602010683388	0	61.36	5.90717972935151	4.79453718407182	0	0	11.9597468753094	12.1082078976096	23.6237447131539	11.5561167049551	24.2654682738464	35.6486239463144	5.20725302477729	0	0	10.9262487407855	12.0145363568432	5.11541240948281	0.103547257943799	19.180311459805	4.15089552621049	0.842381582262535	0	0.210526315789474	23	3	4	1	0	1	2	0	2	3	3	4	6	1	0	1	3	2.8509	89.8329	5.25026368443094
CHEMBL4097021	O=C(/C=C/c1ccc(CNCc2ccc3cc(Cl)ccc3n2)cc1)NO	10.9561424996079	-0.554722658719136	10.9561424996079	0.554722658719136	0.352640354220495	367.836	349.692	367.108754496	132	0	0.266863337968795	-0.307062505326206	0.307062505326206	0.266863337968795	1.07692307692308	1.88461538461538	2.65384615384615	35.4956916610221	10.1168252703794	2.00182812781647	-2.06447103042918	2.17699089119191	-2.14401667981085	6.30803693314519	-0.12362882472702	1.55089942559084	939.444088197822	18.3551603833121	13.945706477932	14.7016354239504	12.6353615907848	8.108908619164	8.48687309217323	5.79413439187303	6.23057017234502	3.86122771346571	4.09632481625345	2.52778389164982	2.70832652187856	-2.73	911622.929132038	18.0728370762367	8.57880878762848	4.89114447946328	155.837702323857	5.31678860400633	0	0	0	5.90717972935151	0	14.9857687297963	5.4800965981212	0	0	41.9327752325406	41.4683913640743	29.5743904468652	11.2106287124647	10.0017902088491	34.487064658499	0	15.7808637230747	0	13.0895128118252	0	82.5167880149722	0	0	10.7968852021275	0	0	11.6009398902325	16.098411275076	17.884049995897	0	16.8208309782425	60.6733237229884	5.02263331374133	16.9789450389149	0	74.25	5.90717972935151	4.79453718407182	0	0	18.1121461255665	27.7237559103235	6.07602010683388	11.5561167049551	54.5973036161545	10.3007671249535	16.8081929150098	0	5.98838486410904	15.5781371484801	13.5539690056037	5.45810858541116	-0.554722658719136	17.4779126682704	2.90262780255862	1.37336036206392	0	0.1	26	3	5	0	0	0	2	1	3	4	3	6	6	0	0	0	3	3.6966	102.7019	5.36151074304536
CHEMBL4094579	O=C(/C=C/c1ccc(CNCc2ccc3cccc(Cl)c3n2)cc1)NO	10.958838977043	-0.55672997403633	10.958838977043	0.55672997403633	0.352640354220495	367.836	349.692	367.108754496	132	0	0.266863337968795	-0.307062496366715	0.307062496366715	0.266863337968795	1.07692307692308	1.88461538461538	2.65384615384615	35.4956918555057	10.1167977550598	2.02151074968377	-2.06847854734066	2.20976604567784	-2.1440616160741	6.34518149166486	-0.123628817919423	1.569873795094	939.444088197822	18.3551603833121	13.945706477932	14.7016354239504	12.6521983431904	8.11489168330771	8.49285615631693	5.76866637477456	6.17586650151516	3.88099693665074	4.18599163804564	2.54045189443664	2.76455784903639	-2.73	940774.604015917	18.0728370762367	8.57880878762848	4.66768131364489	155.837702323857	5.31678860400633	0	0	0	5.90717972935151	0	10.0017902088491	10.4640751190684	0	0	54.0655093694638	29.3356572271511	24.5517571331238	16.233262026206	10.0017902088491	34.487064658499	0	15.7808637230747	0	13.0895128118252	0	82.5167880149722	0	0	10.7968852021275	0	0	11.6009398902325	16.098411275076	17.884049995897	0	16.8208309782425	60.6733237229884	5.02263331374133	16.9789450389149	0	74.25	5.90717972935151	4.79453718407182	0	0	18.1121461255665	27.7237559103235	6.07602010683388	11.5561167049551	54.5973036161545	10.3007671249535	16.8081929150098	0	6.20094960729594	15.5659570827053	13.4932891970144	5.29764905861588	-0.55672997403633	17.5424047609536	2.89809932925553	1.33615871597338	0	0.1	26	3	5	0	0	0	2	1	3	4	3	6	6	0	0	0	3	3.6966	102.7019	5.53461714855158
CHEMBL4079007	O=C(/C=C/c1ccc(CNCc2ccc3ccccc3n2)cc1)NO	10.9460727733393	-0.547566456777575	10.9460727733393	0.547566456777575	0.368173773382863	333.391	314.239	333.147726848	126	0	0.266863337968795	-0.307062505326379	0.307062505326379	0.266863337968795	1	1.8	2.6	16.4667834464231	10.1168790968999	1.98773625082995	-2.06146684383455	2.11694199608592	-2.14400641345066	5.90297293582688	-0.123628749261102	1.54021288042604	888.841671259903	17.4849168953091	13.6450922741124	13.6450922741124	12.2415147406675	8.00924278013643	8.00924278013643	5.64981244713272	5.64981244713272	3.80840491259746	3.80840491259746	2.49738056339801	2.49738056339801	-3.02	646786.995815311	16.8244276263024	8.18916332557755	4.72837944234749	145.534436096975	5.31678860400633	0	0	0	5.90717972935151	0	14.9857687297963	5.4800965981212	0	0	48.5309365476929	29.3356572271511	24.5517571331238	11.2106287124647	10.0017902088491	22.8861247682664	0	15.7808637230747	0	13.0895128118252	0	83.5605217696924	0	0	10.7968852021275	0	0	0	16.098411275076	17.884049995897	0	16.8208309782425	66.73969079145	0	16.9789450389149	0	74.25	5.90717972935151	4.79453718407182	0	0	6.54475640591258	34.2685123162361	6.07602010683388	11.5561167049551	48.5309365476929	22.4335012618768	5.20725302477729	0	0	15.585598286409	12.9693743614294	5.60686751014152	-0.547566456777575	20.0392992773052	2.91707488463219	1.42935213686025	0	0.1	25	3	5	0	0	0	2	1	3	4	3	5	6	0	0	0	3	3.0432	97.6919	5.51144928349956
CHEMBL3317612	O=C(/C=C/c1ccc(Cl)c(Cl)c1)/C=C/c1ccccc1Oc1ncnc2ccc(Cl)cc12	12.3147172559038	-0.18968219177274	12.3147172559038	0.18968219177274	0.265002784147359	481.766	466.646	480.01991076	158	0	0.2297576755679	-0.437622914798257	0.437622914798257	0.2297576755679	0.84375	1.65625	2.5	35.4989875993456	10.1278549746067	2.08936757522002	-2.09562897323507	2.30662335771656	-1.93230560070312	6.41614071965854	-0.109841734912979	1.5425040063119	1366.65958953637	22.5014247532541	16.5050712287997	18.7728580668551	15.4912036384414	9.51771573786463	10.6516091568923	6.72276242364443	7.97359845759763	4.49732663581329	5.47145301733904	2.92371485531079	3.40234866716214	-3.18	19050820.8474762	22.0296641976928	9.9616428767278	5.34829156098298	199.296922543063	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	65.1443080513779	60.1897142229683	10.5860848054383	20.9481915595637	9.53140013787187	63.6410297628113	0	9.96795704189442	0	0	0	105.337833897666	0	11.6295001697193	4.73686295380005	0	11.6295001697193	34.8028196706975	15.7512019882594	4.79453718407182	0	11.126902983394	79.1430309730484	15.067899941224	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	32.083624325408	16.6436037010103	18.4793602884323	54.616609692899	18.1991012053848	9.96795704189442	39.5396826244976	6.04625498684873	18.0370940012892	20.7868357181051	2.14898811636734	2.21463200376145	0.735482271366457	17.8151768639324	7.7155360383293	0	0	0	32	0	4	0	0	0	3	1	4	4	0	7	6	0	0	0	4	7.678	130.601	4.73826145264746
CHEMBL3317615	O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)/C=C/c1ccccc1Oc1ncnc2ccc(Cl)cc12	12.3477033670149	-0.57624807392804	12.3477033670149	0.031218851681771	0.157700594667185	492.318	477.198	491.04396132	168	0	0.287971291143442	-0.437622914798257	0.437622914798257	0.287971291143442	0.970588235294117	1.76470588235294	2.58823529411765	35.4967854405108	10.1222833482334	2.11800981353027	-2.09561290611489	2.30790801454184	-1.93306773921378	6.32329323598636	-0.384308677973333	1.53655402341052	1468.02212075016	24.0787750224437	17.3908169322182	18.9026748242551	16.4018872409643	9.91748867078011	10.6734176167986	7.01717498910774	7.86081089632033	4.72055691084749	5.27526654189581	3.08093966923953	3.4395978005205	-4.07	45797692.9226112	23.1004331183512	10.2468221082135	5.45608699411542	203.646632038682	4.73686295380005	17.0994652217898	5.78324494636494	5.87998833643537	5.68738627468356	0	14.9088554528374	9.96795704189442	0	0	53.5433681611454	54.1233471545067	16.6524518738999	15.8262359808987	14.4547111866895	57.7274761472624	0	9.96795704189442	0	0	0	110.429518852691	0	11.6295001697193	4.73686295380005	5.68738627468356	11.6295001697193	23.201879780465	20.674513037077	4.79453718407182	10.1143182687656	11.126902983394	79.1430309730484	10.0452666274827	23.0549651457488	0	95.22	4.92331104881767	14.9088554528374	0	16.4932645347898	38.6819613989356	0	36.6881145321894	48.5405895860652	6.06636706846161	9.96795704189442	27.9387427342651	6.0194953623327	11.9231295307125	31.2153103648905	12.2356795472291	1.59504260580995	0.513342643132923	16.7042131499554	7.18267568482576	0	0	0	34	0	7	0	0	0	3	1	4	6	0	9	7	0	0	0	4	6.9328	132.2454	5.01055018233331
CHEMBL496321	O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1	11.6978271884886	-0.074166666666667	11.6978271884886	0.074166666666667	0.701411503389147	303.188	291.092	302.026520364	100	0	0.178177931652691	-0.289964768903417	0.289964768903417	0.178177931652691	0.7	1.05	1.4	35.4967837016802	10.1426270581011	1.9238888489162	-1.9334266049786	2.11663250152786	-1.84405723782406	6.30431153921135	-0.109840173156573	1.97859703245395	580.195151129295	14.3720327201867	10.5923804667578	12.1042383587947	9.63103029313523	6.04619023337891	6.80211917939737	4.1721380408675	5.04500960181147	2.62010988639632	3.12406251707529	1.56005494319816	1.81203125853764	-1.83	36123.23362831	14.5764340446746	7.08637129734729	4.68929427411468	127.702056386983	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	59.6193882679792	47.5444114709082	10.0452666274827	0	4.79453718407182	41.1371649404977	0	0	0	0	0	81.8551463722373	0	0	0	0	0	23.201879780465	5.78324494636494	4.79453718407182	0	11.126902983394	60.6829767613606	10.0452666274827	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	10.0452666274827	11.126902983394	12.1520402136678	36.4175084875142	24.2654682738464	0	23.201879780465	0	11.5828643085837	11.6978271884886	1.3539088047728	1.86600542461654	-0.074166666666667	14.5725288092457	6.55658768651494	0	0	0	20	0	1	0	0	0	2	0	2	1	0	3	4	0	0	0	2	5.2891	85.979	4.778064400172
CHEMBL2430962	O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1	12.050672011916	-0.099322306238827	12.050672011916	0.099322306238827	0.345041406155682	412.876	395.74	412.097855464	146	0	0.229670607430019	-0.438256569328866	0.438256569328866	0.229670607430019	0.8	1.43333333333333	2.13333333333333	35.4956918544026	10.1379203089738	2.04947542463749	-2.06875842872775	2.26144281044718	-1.90858634009446	6.3013395094113	-0.109842145895459	1.40359750400114	1224.98081275329	20.760937777248	15.9038428211605	16.659771767179	14.6698364333955	9.30641793152207	9.6843824045313	6.48765505007043	6.92409083054242	4.35099829303846	4.60297460837794	2.80621825023758	2.93220640790732	-3.76	9140970.25243222	19.5518472343603	9.15880130746337	4.98639433843949	178.6903900893	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	60.1511825146699	59.6771456078314	5.02263331374133	10.9029249320811	9.53140013787187	40.4391499823463	0	9.96795704189442	0	0	0	107.425301407107	0	11.6295001697193	4.73686295380005	0	11.6295001697193	11.6009398902325	15.7512019882594	4.79453718407182	0	11.126902983394	91.2757651099717	5.02263331374133	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	16.6521334834606	22.029827915475	18.4793602884323	24.284774350591	60.6636706846161	9.96795704189442	16.3378028440326	5.90544999935453	5.85662746119716	20.5111707414503	1.51457544548683	2.63449667145034	1.06398356968467	22.4026153165102	8.05552523931035	0	0	0	30	0	4	0	0	0	3	1	4	4	0	5	6	0	0	0	4	6.3712	120.581	5.13371266091581
CHEMBL2299164	O=C(/C=C/c1ccc(Cl)cc1)c1ccc[nH]1	11.6019228535035	-0.041712962962963	11.6019228535035	0.041712962962963	0.635902570007575	231.682	221.602	231.04509162	80	0	0.201495001391852	-0.358524487781146	0.358524487781146	0.201495001391852	1.1875	1.9375	2.5625	35.4956911274372	10.155140145324	1.99797445255659	-1.93027470859902	2.10594471231267	-1.92671084471066	6.30127778962101	0.103907173142319	2.09797715488124	497.238680993297	11.380468888624	8.48236518617972	9.23829413219818	7.75402019542349	4.86917412516172	5.24713859817094	3.33293145196922	3.7693672324412	2.16057415676737	2.41255047210685	1.31918749093668	1.44517564860642	-1.8	7391.64604899847	10.7090027700831	4.81493971179296	2.61315483915033	98.5676693845063	4.98397852094721	0	0	5.78324494636494	0	0	4.79453718407182	0	0	0	29.8096941339896	35.9049398723773	11.2194768853544	5.69392799484846	4.79453718407182	23.4602049434313	0	4.98397852094721	0	0	0	64.9510788895034	0	0	0	0	0	11.6009398902325	10.7672234673121	0	0	16.0519166706173	48.6710660892166	5.02263331374133	6.07602010683388	0	32.86	0	4.79453718407182	0	5.78324494636494	10.7165613085898	5.563451491697	6.07602010683388	36.5383319522934	12.1327341369232	4.98397852094721	11.6009398902325	0	5.75957466364092	14.4623181566865	0.687818930041153	1.53659227065312	-0.041712962962963	10.8474552215795	5.02573149813951	0	0	0	16	1	2	0	0	0	1	1	2	1	1	3	3	0	0	0	2	3.5642	65.6092	4.74472749489669
CHEMBL2299358	O=C(/C=C/c1ccc(Cl)cc1)c1ccco1	11.5394228535035	-0.152824074074074	11.5394228535035	0.152824074074074	0.594769114001902	232.666	223.594	232.029107208	80	0	0.220503773261239	-0.460888894892717	0.460888894892717	0.220503773261239	1.1875	1.9375	2.5625	35.4956911334615	10.1587906457707	2.02522771540558	-1.92526799257914	2.11021205765155	-1.89509640930904	6.3012702765094	0.101795516618652	2.09797715488124	495.238680993297	11.380468888624	8.39061347664359	9.14654242266204	7.75402019542349	4.77032539619435	5.14828986920358	3.22643674720717	3.66287252767916	2.06118987052523	2.31316618586472	1.24669898038669	1.37268713805643	-1.8	7391.64604899847	10.7090027700831	4.81493971179296	2.61315483915033	98.1528382275688	4.41715093705335	0	5.76024741887444	5.78324494636494	0	0	4.79453718407182	0	0	0	29.8096941339896	35.9049398723773	5.02263331374133	6.26316299563906	9.21168812112517	23.4602049434313	0	0	0	0	0	65.0837177375554	0	0	0	0	0	11.6009398902325	5.78324494636494	0	0	16.1182360946433	53.154536450296	5.02263331374133	6.07602010683388	0	30.21	0	4.79453718407182	0	5.78324494636494	10.7828807326158	5.563451491697	12.3391831024729	30.3414883806803	12.1327341369232	0	16.0180908272859	4.98091841983707	5.74957466364092	11.5394228535035	0.675473251028807	0.920653817082389	0.185336601718877	10.5531666728267	4.67323149813951	0	0	0	16	0	2	0	0	0	1	1	2	2	0	3	3	0	0	0	2	3.8291	63.5245	4.53760200210104
CHEMBL1450202	O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1	11.6701390288626	-0.096280864197531	11.6701390288626	0.096280864197531	0.654427013067618	266.127	257.055	265.006119268	86	0	0.201495869418068	-0.358524487758712	0.358524487758712	0.201495869418068	1.23529411764706	2.05882352941176	2.70588235294118	35.4968350432931	10.1514187442162	2.02058736322557	-1.97708391670966	2.21604316087581	-1.92901378135818	6.35151070896471	0.103907381140287	2.18020898198843	558.803368702403	12.2507123766271	8.78297938999932	10.2948372820362	8.16470379794645	4.974823028333	5.73075197435145	3.44721511786248	4.29085102507507	2.24017486082583	2.80259879896756	1.37552008032384	1.84700808799078	-1.51	10555.2021691069	11.9604323071373	5.21330788388535	2.99118850057053	108.870935611388	4.98397852094721	0	0	5.78324494636494	0	0	4.79453718407182	0	0	0	29.2682468489266	41.9809599792112	16.2421101990957	5.69392799484846	4.79453718407182	35.0611448336639	0	4.98397852094721	0	0	0	63.9073451347831	0	0	0	0	0	23.201879780465	10.7672234673121	0	0	16.0519166706173	42.604699020755	10.0452666274827	6.07602010683388	0	32.86	0	4.79453718407182	0	5.78324494636494	15.7391946223311	5.563451491697	6.07602010683388	42.604699020755	0	4.98397852094721	23.201879780465	0	11.7634754765381	14.5121634420229	1.09340755437978	1.30769330365891	-0.096280864197531	8.62873843033625	4.84635821281715	0	0	0	17	1	2	0	0	0	1	1	2	1	1	4	3	0	0	0	2	4.2176	70.6192	4.65757731917779
CHEMBL476220	O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1	12.6934875061376	-0.315109089677091	12.6934875061376	0.195694444444444	0.758541446288539	270.278	258.182	270.085621444	100	0	0.1781779317523	-0.289964768903223	0.289964768903223	0.1781779317523	0.7	1.05	1.4	19.1435131844584	10.1394742520812	1.93025701272804	-1.92676894764812	2.06377290895176	-1.8493884238529	6.03939919905214	-0.109840996016233	1.97859703245395	580.195151129295	14.3720327201867	10.5923804667578	10.5923804667578	9.63103029313523	6.04619023337891	6.04619023337891	4.1721380408675	4.1721380408675	2.62010988639632	2.62010988639632	1.56005494319816	1.56005494319816	-2.55	36123.23362831	13.8718535410286	6.56848394745757	4.28133765315975	115.426594739072	0	11.6344416820918	5.78324494636494	0	0	0	4.79453718407182	8.78083009534964	0	0	36.4175084875142	47.5444114709082	0	0	13.5753672794215	17.9352851600327	0	0	0	0	0	83.4443214268464	0	0	0	8.78083009534964	0	0	5.78324494636494	4.79453718407182	11.6344416820918	11.126902983394	60.6829767613606	0	12.1520402136678	0	17.07	0	13.5753672794215	0	17.4176866284567	0	11.126902983394	36.4175084875142	36.4175084875142	0	0	0	25.3869750122751	0	11.6018052406148	0	1.49061515831718	-0.825912623798626	11.6718421265077	6.00800841941715	0	0	0	20	0	1	0	0	0	2	0	2	1	0	3	4	0	0	0	2	4.2605	75.875	4.81829931909622
CHEMBL2430961	O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1	12.8961185506277	-0.306761244952263	12.8961185506277	0.160086195127716	0.383328382020196	396.421	379.285	396.127406004	146	0	0.229670607430019	-0.438256569328866	0.438256569328866	0.229670607430019	0.8	1.43333333333333	2.13333333333333	19.1421449134164	10.1366262787296	2.04956316311518	-2.06875578271159	2.26116979115645	-1.90862674777848	6.03981334233421	-0.10984255535253	1.40359750400114	1224.98081275329	20.760937777248	15.9038428211605	15.9038428211605	14.6698364333955	9.30641793152207	9.30641793152207	6.48765505007043	6.48765505007043	4.35099829303846	4.35099829303846	2.80621825023758	2.80621825023758	-4.12	9140970.25243222	19.2074913482862	8.92090103811938	4.82894387089119	172.552659265345	4.73686295380005	17.8940527490943	5.78324494636494	5.87998833643537	0	0	4.79453718407182	14.3583720895692	0	0	48.5502426244374	59.6771456078314	0	10.9029249320811	13.9218151855467	28.8382100921138	0	9.96795704189442	0	0	0	108.219888934412	0	11.6295001697193	4.73686295380005	4.39041504767482	11.6295001697193	0	15.7512019882594	4.79453718407182	5.8172208410459	11.126902983394	91.2757651099717	0	23.0549651457488	0	52.08	0	9.18495223174664	0	11.6004657874108	11.6295001697193	22.029827915475	30.6120944253555	24.284774350591	48.5309365476929	9.96795704189442	4.73686295380005	18.784284599365	0	20.4389308591775	0.835658105279539	2.43479879481643	0.66142619378003	20.9090019186376	7.76923286227723	0	0	0	30	0	4	0	0	0	3	1	4	4	0	5	6	0	0	0	4	5.8569	115.529	5.25026368443094
CHEMBL1963387	O=C(/C=C/c1ccc(F)cc1)c1ccccc1O	12.6793114383546	-0.320203380607421	12.6793114383546	0.049762849584278	0.660992200957832	242.249	231.161	242.074307812	90	0	0.189070097941717	-0.507185303375199	0.507185303375199	0.189070097941717	1.05555555555556	1.72222222222222	2.38888888888889	19.1421412839403	10.0841463013513	2.05592966715336	-1.98555646295053	2.16667995470179	-1.93577091402288	6.08019534483992	0.104053283184624	2.16909505429644	585.697526191678	12.9578191578136	9.50692905086931	9.50692905086931	8.66470379794645	5.42611425624503	5.42611425624503	3.76628438544766	3.76628438544766	2.46667228900275	2.46667228900275	1.51758366197929	1.51758366197929	-2.42	13840.7152786722	12.0479581107646	5.27362432245628	2.82535177775406	104.015011891733	5.10652739484071	11.5667326743298	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	30.3414883806803	35.9049398723773	0	5.563451491697	14.2914796265873	11.8592650531988	0	0	0	0	0	71.5510804789667	0	5.74951183328391	0	4.39041504767482	5.74951183328391	0	10.8897723412056	0	5.8172208410459	15.9214401674658	54.6069566545268	0	6.07602010683388	0	37.3	0	14.2914796265873	0	22.9134291123917	0	5.563451491697	24.2751213122187	36.4078554491419	0	0	0	12.6793114383546	0	11.7848841017889	9.51020891766563	0.968548700344336	-0.664017156117624	12.1273092738524	2.9270880574452	0	0	0	18	1	2	0	0	0	2	0	2	2	1	3	3	0	0	0	2	3.4274	67.8713	4.51712820214893
CHEMBL3763457	O=C(/C=C/c1ccc(F)cc1Cl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.609450736378	-0.539422899631233	13.609450736378	0.038122287145958	0.243956814676797	557.384	537.224	556.0880523	194	0	0.247984238117681	-0.485667738545787	0.485667738545787	0.247984238117681	1.07894736842105	1.94736842105263	2.71052631578947	35.49678618564	10.1395357825877	2.20583156331159	-2.17436976590754	2.3485846291898	-2.17617570040898	6.31851716685633	-0.111415957508111	1.47470815763755	1544.78944771524	26.6476891231961	19.6805535282636	21.1924114203005	18.3513769837475	11.5487896063169	12.3047185523353	8.43354897226255	9.24794922574376	5.73518936828873	6.35216266530728	3.85124117441443	4.2620053460899	-3.79	474312729.287463	25.8426324015117	11.3035492518218	6.01704933204541	225.951652826205	20.1073031156128	35.6331027557236	0	5.90717972935151	0	0	4.79453718407182	18.7487871372441	0	0	29.2682468489266	48.0376740093005	29.6368192873699	34.4631175488083	23.0490931870216	63.2806398759336	0	9.96795704189442	0	12.5247880106743	23.8473411370385	88.1774365305627	0	5.74951183328391	15.3704401618127	25.9734654225518	5.74951183328391	23.201879780465	35.1928670880201	9.53140013787187	11.6344416820918	11.984273114623	60.9342767292913	10.0452666274827	16.9789450389149	0	85.37	17.5416214114433	13.5753672794215	0	16.149233015231	59.0431091362159	0	54.877562699202	12.1327341369232	0	20.6015342499071	32.6756056880651	38.4845864014012	11.9752081608195	21.4939430498728	6.64742776922122	1.92979426524178	-0.654674035586	11.5004097176145	4.67104986404971	1.00781036292084	0	0.148148148148148	38	2	7	0	1	1	3	1	4	6	2	11	7	0	1	1	5	6.77800000000001	143.1564	5.14569395819892
CHEMBL4059703	O=C(/C=C/c1ccc(NCCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO	10.9958994326776	-0.55906479588346	10.9958994326776	0.55906479588346	0.155370863232576	403.446	382.278	403.175672912	152	0	0.266863338034411	-0.384976829682242	0.384976829682242	0.266863338034411	1.2	2.06666666666667	2.9	16.4667977266795	10.1604132698172	2.0877601276124	-2.06663104568995	2.23552327319193	-2.14273646415029	5.90701294764222	-0.123629497103885	1.2784276158653	1161.54791815366	20.760937777248	16.1164895726092	16.1164895726092	14.7246779882618	9.49760593336209	9.49760593336209	6.66603776895494	6.66603776895494	4.60179149907894	4.60179149907894	3.10562140697931	3.10562140697931	-3.98	12829971.6827166	19.3413634837259	9.0132027989004	4.52797681949162	171.992514276358	10.3007671249535	11.9744972955323	0	0	5.90717972935151	0	14.6835931439943	15.4480536400156	5.09868180830104	0	12.1327341369232	36.2593944268417	48.1962820427305	11.8907715664615	10.0017902088491	28.7039875461015	0	30.212516904409	0	12.9655780288386	11.8615450099189	66.8891577304427	0	11.2573794865455	10.7968852021275	5.68738627468356	0	0	42.3916094663292	11.3392935899844	0	11.984273114623	61.3257062387457	0	28.3668010286119	0	120.75	5.90717972935151	4.79453718407182	0	0	0	53.0519531229097	6.07602010683388	17.8834367797196	53.6041689922925	25.367405975149	5.20725302477729	1.91439303206855	0	22.7044336874885	17.2688073483436	6.07741388276271	-0.55906479588346	9.64622903593782	11.0327912472897	1.58166322865929	0	0.142857142857143	30	4	9	0	0	0	1	3	4	7	4	9	8	0	0	0	4	2.8422	113.6216	4.76955107862173
CHEMBL129073	O=C(/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1	11.696043398841	-0.291546674225245	11.696043398841	0.226379367018797	0.513756112309614	298.294	284.182	298.084123548	112	0	0.178177967443695	-0.504259631901729	0.504259631901729	0.178177967443695	0.681818181818182	1.09090909090909	1.45454545454545	16.3064439524079	10.1257017797784	1.99578214190053	-1.98229762080308	2.25873874596076	-1.84759816224109	6.04037052261519	-0.109843483550228	2.04962181876793	696.139768730565	16.1125196961929	11.47060536436	11.47060536436	10.4523974981812	6.39598628470294	6.39598628470294	4.56533903917424	4.56533903917424	2.87904031255547	2.87904031255547	1.70053386010024	1.70053386010024	-3.21	77528.9486620656	15.1840312135431	6.49382000613505	3.89342777576417	126.272458942003	20.4261095793628	0	28.7812922795006	0	0	0	4.79453718407182	0	0	0	24.284774350591	47.5444114709082	0	0	25.2206467634346	17.9352851600327	0	0	0	0	0	59.6771456078314	0	22.9980473331356	0	0	22.9980473331356	0	26.2093545257278	4.79453718407182	0	11.126902983394	48.5502426244374	0	12.1520402136678	0	97.99	0	25.2206467634346	0	28.7812922795006	11.126902983394	0	48.569548701182	12.1327341369232	0	0	0	0	0	11.696043398841	37.0434513776513	1.13764420297249	-1.26336184064719	8.43638684035426	5.61650268749475	0	0	0	22	4	5	0	0	0	2	0	2	5	4	5	4	0	0	0	2	2.8047	82.6182	5.04624030826677
CHEMBL479634	O=C(/C=C/c1ccc(O)c(O)c1)OC/C=C/c1ccccc1	11.5247664714034	-0.481225487108423	11.5247664714034	0.179459771562946	0.50415354898814	296.322	280.194	296.104858992	112	0	0.330578124533085	-0.504259631901577	0.504259631901577	0.330578124533085	0.954545454545455	1.72727272727273	2.45454545454545	16.53169183989	10.1629525804334	1.99140256349848	-1.99032020423916	2.24766993966563	-1.99273691041169	5.86815370292051	-0.135956850599306	1.81128113135203	687.488273439944	15.7862462825598	11.8462337833897	11.8462337833897	10.6478670455408	6.73379485570915	6.73379485570915	4.52457741333409	4.52457741333409	2.84302748112674	2.84302748112674	1.73510089471164	1.73510089471164	-3.01	99567.0133442951	15.380190092545	7.68785816044026	4.82989150101273	128.162478781515	14.9499177434815	6.60688196451292	11.4990236665678	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4742225176035	35.411677333985	6.07602010683388	0	19.7444549275533	18.1213455016196	0	0	0	0	6.60688196451292	71.8098797447546	0	11.4990236665678	0	0	11.4990236665678	0	22.7892420421462	9.53140013787187	0	11.126902983394	60.6829767613606	0	12.1520402136678	0	66.76	5.96930528795185	15.0075919737532	0	18.1059056310807	5.563451491697	5.563451491697	24.284774350591	12.1423871752955	36.4078554491419	0	4.73686295380005	5.01501944759385	0	11.5247664714034	18.5227507050175	1.62568256899426	-0.919107456227002	13.9888865429299	6.39587528205854	0.179459771562946	0	0.055555555555556	22	2	4	0	0	0	2	0	2	4	2	4	5	0	0	0	2	3.3676	85.2406	3.9100948885606
CHEMBL319244	O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1	11.537535430839	-0.445837112622826	11.537535430839	0.196678118056704	0.503107513883758	284.311	268.183	284.104858992	108	0	0.33027228204678	-0.504259631901577	0.504259631901577	0.33027228204678	1.04761904761905	1.80952380952381	2.52380952380952	16.5319825757319	10.1544856182685	2.00331950365993	-2.02106366127993	2.24770264803624	-2.04073940333305	5.86703743625855	-0.137080430663688	1.8092297339061	632.49329713486	15.0791395013733	11.398640026197	11.398640026197	10.1478670455408	6.55709148791041	6.55709148791041	4.4845809219677	4.4845809219677	2.88921933349322	2.88921933349322	1.77066147925798	1.77066147925798	-2.75	60391.6683775853	14.6547900151796	7.14452014508382	4.68896559281175	122.487139699303	14.9499177434815	0	11.4990236665678	0	0	5.96930528795185	0	4.79453718407182	0	0	36.3982024107697	29.3356572271511	12.4968417297599	6.60688196451292	19.7444549275533	12.0453253947857	0	0	0	6.42082162292601	6.60688196451292	65.7338596379208	0	11.4990236665678	0	0	11.4990236665678	0	22.7892420421462	15.9522217607979	0	11.126902983394	54.6069566545268	0	6.07602010683388	0	66.76	5.96930528795185	15.0075919737532	0	11.4990236665678	18.5911550791359	5.563451491697	24.284774350591	6.06636706846161	30.331835342308	0	4.73686295380005	5.08402525825145	0	11.537535430839	18.5125230687815	1.71115357432637	-0.869742130854697	14.0708770325566	3.47345465364495	0.313506445788192	0	0.117647058823529	21	2	4	0	0	0	2	0	2	4	2	4	5	0	0	0	2	2.8969	79.9106	4.51724628271484
CHEMBL129134	O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1	11.6511879566641	-0.133194444444444	11.6511879566641	0.133194444444444	0.833828891733376	266.296	252.184	266.094294308	100	0	0.178177931818999	-0.507966250779788	0.507966250779788	0.178177931818999	0.7	1.05	1.4	16.2564885876978	10.1366744584346	1.92548923584939	-1.93819811944181	2.11810959397304	-1.84347208547109	6.03961771089449	-0.109841435676241	1.97859703245395	577.440263627132	14.3720327201867	10.7308787117393	10.7308787117393	9.63103029313523	6.11543935586965	6.11543935586965	4.25210003988984	4.25210003988984	2.66627596805681	2.66627596805681	1.5831379840284	1.5831379840284	-2.81	36123.23362831	13.6177129717136	6.38396738750566	4.13717745704326	116.683991437611	10.2130547896814	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	36.4175084875142	47.5444114709082	0	0	15.0075919737532	17.9352851600327	0	0	0	0	0	71.8098797447546	0	11.4990236665678	0	0	11.4990236665678	0	15.9962997360464	4.79453718407182	0	11.126902983394	60.6829767613606	0	12.1520402136678	0	57.53	0	4.79453718407182	0	17.2822686129328	0	11.126902983394	12.1520402136678	60.6829767613606	0	0	10.2130547896814	0	0	11.6511879566641	18.2877180789481	1.68367300955685	0.25699553946668	13.1636238490587	6.29013489963887	0	0	0	20	2	3	0	0	0	2	0	2	3	2	3	4	0	0	0	2	3.3935	79.2886	4.78236405942638
CHEMBL105350	O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1	11.7257421020137	-0.293119331065759	11.7257421020137	0.155576128676935	0.633679789767805	308.333	292.205	308.104858992	116	0	0.16291862667639	-0.50796625077981	0.50796625077981	0.16291862667639	0.695652173913043	1.04347826086957	1.39130434782609	16.2565515290376	10.1027614448199	2.03129185951721	-1.9513755765403	2.11795929589723	-2.01340453702436	6.10402135284021	-0.121391034212306	1.87655398671156	672.4440098547	16.6564897705629	12.3462337833897	12.3462337833897	11.0248771432526	7.02667028228812	7.02667028228812	4.95913349357849	4.95913349357849	3.05798985125178	3.05798985125178	1.83878132498508	1.83878132498508	-3.14	139292.381517082	16.23431665608	7.75072580624381	5.62943728896709	133.575397766448	10.2130547896814	11.4990236665678	11.5664898927299	0	0	0	9.58907436814364	0	0	0	36.4175084875142	47.5444114709082	0	6.42082162292601	19.8021291578251	23.7185301063976	0	0	0	6.42082162292601	0	71.8098797447546	0	11.4990236665678	0	0	11.4990236665678	0	21.7795446824113	9.58907436814364	0	17.54772460632	60.6829767613606	0	12.1520402136678	0	74.6	0	9.58907436814364	0	29.4863351822237	0	11.126902983394	36.4175084875142	36.4175084875142	0	0	10.2130547896814	0	0	23.4514842040275	18.3281240404116	1.5337672590757	-0.275086404777649	12.7831403745673	5.67857052669553	0	0	0.052631578947369	23	2	4	0	0	0	2	0	2	4	2	4	6	0	0	0	2	3.3527	88.9126	4.56383735295924
CHEMBL4553568	O=C(/C=C/c1ccc(O)cc1)Nc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2s1	12.2554064847323	-0.276312448941417	12.2554064847323	0.174325761475944	0.315464249614241	457.342	443.23	456.021452048	150	0	0.248485414760932	-0.507966250779676	0.507966250779676	0.248485414760932	1.03333333333333	1.83333333333333	2.6	35.4982632872665	10.176101412327	2.10791497941806	-2.06791634217471	2.33732913947234	-2.05477177995881	7.2219162293382	-0.111374250167487	1.51383553209757	1255.84382594558	21.087211190881	15.2649192745319	17.5932737474966	14.4743668860358	8.72499002992037	10.2974155568666	6.21975814011546	8.06480727552304	4.07840141804074	5.77592872609236	2.6478013075132	3.84799905706213	-3.13	8117366.59667502	20.1553376796606	8.70644843565825	4.70663698171024	185.37415127989	15.7401046028534	22.725091105504	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	46.671399795323	48.0376740093005	11.7634063815174	20.4325728186353	9.90106457891253	73.244817157877	0	9.96795704189442	0	0	10.6335772080127	76.542994848471	0	5.74951183328391	10.6335772080127	16.5063310292065	5.74951183328391	34.5386656583998	20.9816641660866	4.79453718407182	0	5.563451491697	60.9342767292913	10.0452666274827	16.2926407409192	0	87.14	0	9.90106457891253	0	11.6566915626354	20.8642113820055	21.4674584004659	23.7401260595332	48.5405895860652	6.06636706846161	20.6015342499071	23.201879780465	0	13.3764267547373	21.5458598111404	17.6524888093541	1.53822746104797	0.490396123226321	13.5717066711045	4.54711659161162	0	0	0	30	3	6	0	0	0	2	2	4	6	3	9	5	0	0	0	4	6.0992	122.9302	6.52287874528034
CHEMBL452208	O=C(/C=C/c1ccc(O)cc1)OC/C=C/c1ccccc1	11.5023387503149	-0.402049372218023	11.5023387503149	0.195162677030844	0.671260799012563	280.323	264.195	280.109944372	106	0	0.33057810647214	-0.507966250779557	0.507966250779557	0.33057810647214	0.952380952380952	1.61904761904762	2.33333333333333	16.5316619478815	10.1785458119892	1.94774335067665	-1.97280271142281	2.10263609783714	-1.99253475745122	5.86668490524891	-0.135955689217205	1.77028229834545	625.272831742809	14.9160027945567	11.4763704570794	11.4763704570794	10.2371834430179	6.5935213912925	6.5935213912925	4.36795791369189	4.36795791369189	2.73664530887741	2.73664530887741	1.67640295667572	1.67640295667572	-2.81	68006.178768366	14.5960217875549	7.70012610139414	5.36504055546891	123.368245029319	9.84339034864076	12.3563937977968	0	0	0	5.96930528795185	0	4.79453718407182	0	0	48.5405895860652	35.411677333985	6.07602010683388	0	14.6379275327126	18.1213455016196	0	0	0	0	6.60688196451292	77.8762468132163	0	5.74951183328391	0	0	5.74951183328391	0	17.6827146473055	9.53140013787187	0	11.126902983394	66.7493438298223	0	12.1520402136678	0	46.53	5.96930528795185	4.79453718407182	0	12.3563937977968	0	11.126902983394	6.07602010683388	36.4175084875142	36.4078554491419	0	9.84339034864076	5.04727922650542	0	11.5023387503149	9.14799970832438	1.88681663694651	-0.206886695187179	16.3608830279056	6.69842901807188	0.229806993785168	0	0.055555555555556	21	1	3	0	0	0	2	0	2	3	1	3	5	0	0	0	2	3.662	83.5758	3.84466396253494
CHEMBL129795	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O	11.8392428823381	-0.369837962962963	11.8392428823381	0.100403544133703	0.582502972574174	256.257	244.161	256.073558864	96	0	0.189074880273844	-0.507966250779788	0.507966250779788	0.189074880273844	0.894736842105263	1.52631578947368	2.15789473684211	16.2678628391917	10.0782401806353	2.0791981743337	-2.00546629627709	2.23029611638338	-1.93840224838725	6.0817397178487	0.104051006773208	2.18465352091268	627.093875876898	13.8280626458167	9.94604149967037	9.94604149967037	9.0585506480638	5.59502921776333	5.59502921776333	3.99056832921032	3.99056832921032	2.56702073571257	2.56702073571257	1.57551824387939	1.57551824387939	-2.75	19370.3713859391	12.7003255618568	5.26594218301626	3.12931916137044	109.437943993198	15.3195821845221	17.2485354998517	5.78324494636494	0	0	0	4.79453718407182	0	0	0	18.2087542437571	35.9049398723773	6.06636706846161	5.563451491697	20.1141193685939	11.8592650531988	0	0	0	0	0	59.6674925694591	0	17.2485354998517	0	0	17.2485354998517	0	21.1028271308871	0	0	15.9214401674658	48.5405895860652	0	6.07602010683388	0	77.76	0	9.90106457891253	0	28.5952319379136	0	11.6298185601586	30.3414883806803	18.2087542437571	0	0	10.2130547896814	0	0	11.8392428823381	27.8144627079737	0.872450449315529	-0.581341805240614	10.1597964987954	2.89538926681784	0	0	0	19	3	4	0	0	0	2	0	2	4	3	4	3	0	0	0	2	2.6995	71.2429	4.00436480540245
CHEMBL270441	O=C(/C=C/c1ccc(OC2CCCCO2)cc1)/C=C/c1ccc(OC2CCCCO2)cc1	12.1928765508119	-0.154557422914781	12.1928765508119	0.072347868414787	0.49213392522534	434.532	404.292	434.20932406	168	0	0.199308433317082	-0.464963690535407	0.464963690535407	0.199308433317082	0.6875	1.125	1.5	16.6840630105171	10.1319183717367	2.15349270407954	-2.22921526847202	2.21078119125395	-2.24403027481151	6.03971601920739	-0.109920122298441	1.24009578936354	826.567823483815	22.0120146328045	18.2809994704665	18.2809994704665	15.7423160784669	11.413129942533	11.413129942533	8.03507125333853	8.03507125333853	5.45117156666895	5.45117156666895	3.63909576008779	3.63909576008779	-2.89	27458006.8203752	22.3091634564345	11.6506296713254	7.07508235236831	189.187463688154	18.9474518152002	11.4990236665678	18.3632984050354	0	0	0	4.79453718407182	0	0	0	36.4175084875142	73.2276979626122	12.841643245852	13.2137639290258	23.741988999272	17.9352851600327	0	0	0	51.1049831962265	13.2137639290258	71.8098797447546	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	31.5770623340612	14.2682630916719	0	49.6518327209501	60.6829767613606	0	12.1520402136678	0	53.99	0	4.79453718407182	0	18.3632984050354	0	74.3646203165437	0	24.3040804273355	48.5309365476929	0	18.9474518152002	22.8560271610987	0	12.1928765508119	0	1.87980713002233	1.4882967275336	15.3347176020112	12.7314801229604	1.51679470556191	0	0.37037037037037	32	0	5	0	2	2	2	0	2	5	0	5	8	0	2	2	4	5.7931	124.397	4.36251027048749
CHEMBL3233696	O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)cc1)NO	12.7901353967832	-0.600283903855608	12.7901353967832	0.062697823486479	0.159910285113483	469.541	442.325	469.200156344	178	0	0.266863338093016	-0.491446780735844	0.491446780735844	0.266863338093016	0.971428571428571	1.71428571428571	2.48571428571429	16.4790145896121	10.0460201207359	2.1667443363374	-2.19500923628322	2.19970717073759	-2.41019338226353	5.90372274943057	-0.123832727302537	1.43695832366306	1296.80372870118	24.4596083899972	19.1082333866748	19.1082333866748	17.1016880859736	11.337921203814	11.337921203814	8.17986138216402	8.17986138216402	5.58248586313852	5.58248586313852	3.85869952054629	3.85869952054629	-4.36	115969727.130619	23.7866446857755	11.6716687930771	6.81563512500235	202.950936415848	15.0376300787536	12.3563937977968	0	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	60.6636706846161	47.3862974102357	23.175788610528	12.462662452074	19.533190346721	28.7933044976179	0	15.7808637230747	0	18.883484075	6.60688196451292	107.825990043539	0	5.74951183328391	15.5337481559276	0	5.74951183328391	0	34.6543137980884	22.4307176139957	0	16.690354475091	91.1356355684479	0	16.9789450389149	0	103.45	5.90717972935151	9.58907436814364	0	11.9490205584995	25.1980370436488	27.593279407172	6.07602010683388	35.8215849788015	54.727780119306	16.3671341934152	9.94411597857734	6.01354977639204	0	27.2127437673174	12.8267275535524	5.45088613589746	-0.014838442122683	24.6811243675225	5.70268297010881	0.293790537998691	0	0.142857142857143	35	4	7	0	0	0	3	1	4	4	4	7	10	0	0	0	4	4.0355	134.9796	6.27572413039921
CHEMBL3233698	O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO	12.890570015075	-0.609372173764453	12.890570015075	0.210413872869195	0.154487309486578	489.959	465.767	489.145533928	178	0	0.266863338093016	-0.491446564394549	0.491446564394549	0.266863338093016	1.02857142857143	1.77142857142857	2.51428571428571	35.4956921364902	10.0468020568669	2.17421989908819	-2.19500835376083	2.20301950309512	-2.40290065803412	6.30212384421908	-0.123632553479149	1.47260323614913	1330.8174546645	24.6227450968138	18.7017408093079	19.4576697553263	17.0123716884966	10.9804802616551	11.3584447346643	7.93032696206663	8.36676274253861	5.4514970035228	5.70347331886229	3.66873254365395	3.79472070132369	-4.07	106171893.701725	24.0672037348439	11.3737185122635	6.50069863113284	206.889260528333	15.0376300787536	12.3563937977968	0	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	41.9327752325406	66.0883141923852	33.7618734159663	6.04184082914796	19.533190346721	40.3942443878505	0	15.7808637230747	0	12.462662452074	6.60688196451292	106.782256288819	0	5.74951183328391	15.5337481559276	0	5.74951183328391	11.6009398902325	34.6543137980884	11.2153588069978	0	21.4848916591628	85.0692684999863	5.02263331374133	16.9789450389149	0	103.45	5.90717972935151	9.58907436814364	0	18.5559025230124	22.7564182616482	22.029827915475	6.07602010683388	60.087053252648	30.4623118454595	10.3007671249535	21.5450558688099	5.99721526727975	5.95339649104886	27.2938209178613	13.3080157017748	4.93978148419775	-0.196241321223843	21.5809686283056	5.31655381882016	0.250933456380035	0	0.111111111111111	35	4	7	0	0	0	3	1	4	4	4	8	9	0	0	0	4	4.76	135.6091	6.33724216831843
CHEMBL3233703	O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1)NO	13.2655764265551	-0.622828536701785	13.2655764265551	0.202922482443136	0.165809369782071	473.504	449.312	473.175084468	178	0	0.266863338093016	-0.491446564394549	0.491446564394549	0.266863338093016	1.02857142857143	1.77142857142857	2.51428571428571	19.1421472884796	10.0466315336889	2.17480412415732	-2.19477611740879	2.20141701928586	-2.4030325508659	5.94129199556819	-0.123632966226559	1.47260323614913	1330.8174546645	24.6227450968138	18.7017408093079	18.7017408093079	17.0123716884966	10.9804802616551	10.9804802616551	7.93032696206663	7.93032696206663	5.4514970035228	5.4514970035228	3.66873254365395	3.66873254365395	-4.43	106171893.701725	23.7189470337015	11.1290816690182	6.33387745436216	200.751529704377	15.0376300787536	18.1736146388427	0	0	11.814359458703	0	14.7963273929209	9.87051164579602	0	0	30.331835342308	66.0883141923852	28.739240102225	6.04184082914796	23.9236053943958	28.7933044976179	0	15.7808637230747	0	12.462662452074	6.60688196451292	107.576843816123	0	5.74951183328391	15.5337481559276	4.39041504767482	5.74951183328391	0	34.6543137980884	11.2153588069978	5.8172208410459	21.4848916591628	85.0692684999863	0	16.9789450389149	0	103.45	11.7244005703974	13.9794894158185	0	18.5559025230124	17.7337849479069	22.029827915475	35.8215849788015	30.3414883806803	30.4623118454595	10.3007671249535	9.94411597857734	19.223902804946	0	27.1754469221725	12.6204537599584	4.68648685358831	-0.756799435876885	19.9769916016523	5.20392834444963	0.202922482443136	0	0.111111111111111	35	4	7	0	0	0	3	1	4	4	4	8	9	0	0	0	4	4.2457	130.5571	6.29242982390206
CHEMBL3233687	O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)NO	12.822353839716	-0.602215971822892	12.822353839716	0.155845971634627	0.173257093430674	455.514	430.314	455.18450628	172	0	0.266863338093016	-0.491446564394549	0.491446564394549	0.266863338093016	0.970588235294117	1.70588235294118	2.47058823529412	16.4790147420026	10.0468839363569	2.17193615283454	-2.19448915327314	2.20063778156264	-2.40281925984554	5.94103273714123	-0.123632478141073	1.46573353356111	1280.24630575979	23.7525016088107	18.4011266054883	18.4011266054883	16.6185248383792	10.8808144226275	10.8808144226275	7.78945934102026	7.78945934102026	5.38106440140862	5.38106440140862	3.65699678319743	3.65699678319743	-4.36	75171895.4900937	22.8204354094579	10.979959019026	5.90416567259705	196.585994301451	15.0376300787536	12.3563937977968	0	0	11.814359458703	0	14.7963273929209	5.4800965981212	0	0	48.5309365476929	53.9555800554619	28.739240102225	6.04184082914796	19.533190346721	28.7933044976179	0	15.7808637230747	0	12.462662452074	6.60688196451292	107.825990043539	0	5.74951183328391	15.5337481559276	0	5.74951183328391	0	34.6543137980884	11.2153588069978	0	21.4848916591628	91.1356355684479	0	16.9789450389149	0	103.45	5.90717972935151	9.58907436814364	0	18.5559025230124	17.7337849479069	22.029827915475	6.07602010683388	47.9543191157247	42.5950459823827	16.3671341934152	9.94411597857734	5.99921115205341	0	27.223968466902	12.7769590227417	5.06559406581582	-0.117648531179027	24.0684790545069	5.37214237313579	0.277961062690049	0	0.111111111111111	34	4	7	0	0	0	3	1	4	4	4	7	9	0	0	0	4	4.1066	130.5991	6.48148606012211
CHEMBL3317608	O=C(/C=C/c1ccc(Oc2ncnc3ccc(Cl)cc23)cc1)/C=C/c1c(Cl)cccc1Cl	12.1629423499888	-0.189215738847461	12.1629423499888	0.189215738847461	0.265002784147359	481.766	466.646	480.01991076	158	0	0.229724575823547	-0.438255607167259	0.438255607167259	0.229724575823547	0.84375	1.5625	2.3125	35.4979127502437	10.1351231011381	2.06977588923897	-2.07432968663702	2.28794895405459	-1.91230915607648	6.3686602553934	-0.109841938208342	1.44007763544862	1329.15958953637	22.5014247532541	16.5050712287997	18.7728580668551	15.4912036384414	9.51771573786463	10.6516091568923	6.71575959023487	7.96659562418806	4.5094689505651	5.40374249543293	2.9144406399428	3.60997650303121	-3.18	18873479.0887586	22.0296641976928	9.9616428767278	5.34829156098298	199.296922543063	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	59.0779409829163	66.2560812914299	20.631351432921	10.9029249320811	9.53140013787187	63.6410297628113	0	9.96795704189442	0	0	0	105.337833897666	0	11.6295001697193	4.73686295380005	0	11.6295001697193	34.8028196706975	15.7512019882594	4.79453718407182	0	11.126902983394	79.1430309730484	15.067899941224	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	32.2608516026402	16.4663764237781	18.4793602884323	54.616609692899	18.1991012053848	9.96795704189442	39.5396826244976	5.90022093863097	18.2977652117655	20.5814106402004	2.27115616161467	2.18674273424519	0.825645216053593	17.7860955468084	7.65096355068123	0	0	0	32	0	4	0	0	0	3	1	4	4	0	7	6	0	0	0	4	7.678	130.601	5.03151705144607
CHEMBL3317611	O=C(/C=C/c1ccc(Oc2ncnc3ccc(Cl)cc23)cc1)/C=C/c1cc([N+](=O)[O-])ccc1Cl	12.1796538957182	-0.52268644455639	12.1796538957182	0.104249520092459	0.157700594667185	492.318	477.198	491.04396132	168	0	0.269628777651642	-0.438255607167259	0.438255607167259	0.269628777651642	0.941176470588235	1.70588235294118	2.47058823529412	35.4967854142884	10.1278472309819	2.08522309399704	-2.07429251353956	2.28652286440373	-1.9129469090213	6.31968629846779	-0.384446230588892	1.42955358199691	1450.77212075016	24.0787750224437	17.3908169322182	18.9026748242551	16.3850504885587	9.9115056066364	10.6674345526549	7.04335144530023	7.88698735251282	4.71305213552723	5.2923552862207	3.02338596990951	3.37603162409112	-4.07	45533271.9433755	23.1004331183512	10.2468221082135	5.63968811185217	203.646632038682	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	5.68738627468356	0	14.9088554528374	9.96795704189442	0	0	41.4106340242221	65.7531657146653	22.1780007644059	15.8262359808987	14.4547111866895	57.7274761472624	0	9.96795704189442	0	0	0	110.429518852691	0	11.6295001697193	4.73686295380005	5.68738627468356	11.6295001697193	23.201879780465	20.674513037077	4.79453718407182	10.1143182687656	11.126902983394	79.1430309730484	10.0452666274827	23.0549651457488	0	95.22	4.92331104881767	14.9088554528374	0	11.4706312210485	38.14114322098	5.563451491697	42.754481600651	48.5405895860652	0	9.96795704189442	27.9387427342651	5.88003650259488	12.1149816133535	30.9403636472626	12.4616531939258	1.77319347202688	0.645195936882203	16.3859099700201	7.18755455282283	0	0	0	34	0	7	0	0	0	3	1	4	6	0	9	7	0	0	0	4	6.9328	132.2454	5.5016894462104
CHEMBL3317607	O=C(/C=C/c1ccc(Oc2ncnc3ccc(Cl)cc23)cc1)/C=C/c1ccc(Cl)c(Cl)c1	12.119325237506	-0.152099021790268	12.119325237506	0.152099021790268	0.265002784147359	481.766	466.646	480.01991076	158	0	0.229724575823547	-0.438255607167259	0.438255607167259	0.229724575823547	0.78125	1.5	2.25	35.4989875993213	10.1370602760274	2.0679052128326	-2.07428129995947	2.28593922189467	-1.9121463840337	6.41613509024985	-0.109842370250104	1.41888933228316	1349.40958953637	22.5014247532541	16.5050712287997	18.7728580668551	15.4743668860358	9.51173267372092	10.6456260927486	6.75397193320759	8.00480796716078	4.47920048449904	5.4533268660248	2.87344993178459	3.35208374363594	-3.18	18824276.7111889	22.0296641976928	9.9616428767278	5.5382019805778	199.296922543063	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	65.1539610897501	65.743512676293	5.02263331374133	20.9481915595637	9.53140013787187	63.6410297628113	0	9.96795704189442	0	0	0	105.337833897666	0	11.6295001697193	4.73686295380005	0	11.6295001697193	34.8028196706975	15.7512019882594	4.79453718407182	0	11.126902983394	79.1430309730484	15.067899941224	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	26.6974001109433	22.029827915475	18.4793602884323	54.616609692899	18.1991012053848	9.96795704189442	39.5396826244976	5.90066249680146	17.9592629318124	20.5396274896053	2.21776180147465	2.38592971847997	0.872322176878593	17.8071936589906	7.81723972595708	0	0	0	32	0	4	0	0	0	3	1	4	4	0	7	6	0	0	0	4	7.678	130.601	4.72653572737865
CHEMBL3317610	O=C(/C=C/c1ccc(Oc2ncnc3ccc(Cl)cc23)cc1)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1	12.1523113486171	-0.572285209988489	12.1523113486171	0.039348099233413	0.157700594667185	492.318	477.198	491.04396132	168	0	0.287971291143442	-0.438255607167259	0.438255607167259	0.287971291143442	0.911764705882353	1.61764705882353	2.35294117647059	35.4967854404941	10.1290014526587	2.11380001264406	-2.07427295386381	2.28800843839844	-1.91306371755703	6.32328037820842	-0.384308679342239	1.41805117497309	1450.77212075016	24.0787750224437	17.3908169322182	18.9026748242551	16.3850504885587	9.9115056066364	10.6674345526549	7.0483844986709	7.89202040588349	4.70243075953324	5.25714039058157	3.03067474571333	3.3893328769943	-4.07	45251691.37437	23.1004331183512	10.2468221082135	5.63968811185217	203.646632038682	4.73686295380005	17.0994652217898	5.78324494636494	5.87998833643537	5.68738627468356	0	14.9088554528374	9.96795704189442	0	0	53.5530211995176	59.6771456078314	11.0890003822029	15.8262359808987	14.4547111866895	57.7274761472624	0	9.96795704189442	0	0	0	110.429518852691	0	11.6295001697193	4.73686295380005	5.68738627468356	11.6295001697193	23.201879780465	20.674513037077	4.79453718407182	10.1143182687656	11.126902983394	79.1430309730484	10.0452666274827	23.0549651457488	0	95.22	4.92331104881767	14.9088554528374	0	16.4932645347898	33.1185099072387	5.563451491697	36.6881145321894	54.6069566545268	0	9.96795704189442	27.9387427342651	5.88032236074704	11.8696539670028	30.9327835760626	12.2596733859829	1.78297072884794	0.674525472836468	16.6984595557985	7.2904998416107	0	0	0	34	0	7	0	0	0	3	1	4	6	0	9	7	0	0	0	4	6.9328	132.2454	4.9266482976131
CHEMBL3317609	O=C(/C=C/c1ccc(Oc2ncnc3ccc(Cl)cc23)cc1)/C=C/c1cccc(Cl)c1Cl	12.1466677846071	-0.175275199668827	12.1466677846071	0.175275199668827	0.265002784147359	481.766	466.646	480.01991076	158	0	0.229724575823547	-0.438255607167259	0.438255607167259	0.229724575823547	0.875	1.65625	2.46875	35.4989877952086	10.135993651305	2.06931466516022	-2.07431112320658	2.28887306891936	-1.91223832808237	6.42500297615658	-0.109842187412047	1.43300042247609	1349.40958953637	22.5014247532541	16.5050712287997	18.7728580668551	15.4912036384414	9.51771573786463	10.6516091568923	6.72347086273844	7.94507124296026	4.50411694425594	5.572734444034	2.9001510986108	3.44308460093161	-3.18	19267981.4453901	22.0296641976928	9.9616428767278	5.34829156098298	199.296922543063	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	65.1443080513779	65.7531657146653	5.02263331374133	20.9481915595637	9.53140013787187	63.6410297628113	0	9.96795704189442	0	0	0	105.337833897666	0	11.6295001697193	4.73686295380005	0	11.6295001697193	34.8028196706975	15.7512019882594	4.79453718407182	0	11.126902983394	79.1430309730484	15.067899941224	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	32.2608516026402	16.4663764237781	18.4793602884323	54.616609692899	18.1991012053848	9.96795704189442	39.5396826244976	5.9003766386493	18.1883994720909	20.5657815089031	2.1563402488734	2.26482530116508	0.842992640924328	17.8669897522246	7.7142944371692	0	0	0	32	0	4	0	0	0	3	1	4	4	0	7	6	0	0	0	4	7.678	130.601	4.99182581599357
CHEMBL2430966	O=C(/C=C/c1ccc(Oc2ncnc3ccccc23)cc1)/C=C/c1cc([N+](=O)[O-])ccc1Cl	12.1629422801055	-0.517867297924378	12.1629422801055	0.097858341011289	0.183960399143691	457.873	441.745	457.082933672	162	0	0.269628777651642	-0.438256569328866	0.438256569328866	0.269628777651642	0.96969696969697	1.72727272727273	2.51515151515152	35.4956922683898	10.1278600664609	2.08024507886395	-2.06879263952876	2.26570432836363	-1.90975857260868	6.31830243218788	-0.384446216725699	1.41819495645857	1393.45377927206	23.2085315344407	17.0902027283986	17.846131674417	15.9912036384414	9.81183976760883	10.1898042406181	6.89902950055991	7.30622962730052	4.658502172812	5.00270822071773	2.99831308104441	3.17885571127315	-4.36	32294716.9792636	21.8562747470356	9.84369406867846	5.46922935485564	193.3433658118	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	5.68738627468356	0	14.9088554528374	9.96795704189442	0	0	41.9424282709128	59.6867986462037	17.1553674506645	15.8262359808987	14.4547111866895	46.1265362570298	0	9.96795704189442	0	0	0	111.473252607411	0	11.6295001697193	4.73686295380005	5.68738627468356	11.6295001697193	11.6009398902325	20.674513037077	4.79453718407182	10.1143182687656	11.126902983394	85.20939804151	5.02263331374133	23.0549651457488	0	95.22	4.92331104881767	14.9088554528374	0	11.4706312210485	22.2155849751576	16.4663764237781	42.754481600651	18.2087542437571	36.3982024107697	9.96795704189442	16.3378028440326	5.88367847790352	6.03936539491154	30.9553873234206	12.0216724135446	1.88492544328912	0.774917096878088	18.7872856043046	7.26387935685909	0	0	0	33	0	7	0	0	0	3	1	4	6	0	8	7	0	0	0	4	6.2794	127.2354	5.87289520163519
CHEMBL2430964	O=C(/C=C/c1ccc(Oc2ncnc3ccccc23)cc1)/C=C/c1ccc(Cl)cc1Cl	12.118888187275	-0.153890207473395	12.118888187275	0.153890207473395	0.298084847458993	447.321	431.193	446.058883112	152	0	0.229670607430019	-0.438256569328866	0.438256569328866	0.229670607430019	0.870967741935484	1.64516129032258	2.45161290322581	35.4968364972165	10.1362447746594	2.05142074910075	-2.0687977103338	2.264217019828	-1.90870821111407	6.35158852487457	-0.109842030797468	1.41237688474991	1293.4222124803	21.631181265251	16.2044570249801	17.716314917017	15.0805200359184	9.41206683469335	10.1679957807118	6.6019387159637	7.44557462317629	4.43059899709692	4.99302293523865	2.86255083962474	3.33403884729169	-3.47	13069121.2118158	20.7886890258131	9.55978475961616	5.36860375758583	188.993656316182	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	59.609735229607	65.7531657146653	10.0452666274827	10.9029249320811	9.53140013787187	52.0400898725788	0	9.96795704189442	0	0	0	106.381567652387	0	11.6295001697193	4.73686295380005	0	11.6295001697193	23.201879780465	15.7512019882594	4.79453718407182	0	11.126902983394	85.20939804151	10.0452666274827	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	21.6747667972019	22.029827915475	18.4793602884323	30.3511414190526	48.5309365476929	9.96795704189442	27.9387427342651	5.90414877209177	11.9835980463329	20.5736067336849	1.88280457528327	2.41318794374115	0.984695912003743	20.1499465955791	7.83023364350536	0	0	0	31	0	4	0	0	0	3	1	4	4	0	6	6	0	0	0	4	7.0246	125.591	5.34008379993015
CHEMBL3944505	O=C(/C=C/c1ccc(S(=O)(=O)c2ccc3ccccc3n2)cc1)NO	12.7235175702257	-3.73762367987318	12.7235175702257	0.019305208079558	0.426403151238837	354.387	340.275	354.067427928	126	0	0.266863337997997	-0.288367658280341	0.288367658280341	0.266863337997997	1	1.72	2.44	32.2279258657683	10.1862773942093	2.18863749753339	-2.05544407044995	2.22047834631358	-2.1428393316393	7.91014441368167	-0.123630086747536	1.93089091325479	1057.88605698427	17.8635965517494	12.9556235831309	13.7721201640586	12.0023684289294	7.33661084156053	8.81977408915492	5.22405000903931	7.12060455144746	3.57595008843877	5.24674742302058	2.2850191156887	3.48662007814979	-3.03	511114.075487561	16.8147668471697	6.83853848909589	3.57095259371518	143.880088066361	0	0	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	30.331835342308	41.9713069408389	11.4622443212987	10.412184193134	18.419587193178	32.7233779046839	0	10.4640751190684	0	9.92144345418702	0	72.303142283147	0	0	5.4800965981212	0	0	0	24.5162082594049	14.6317903204893	0	5.563451491697	76.661134245637	0	16.9789450389149	0	96.36	15.744432865769	13.2123341684008	0	9.92144345418702	11.0801522093133	11.4622443212987	29.7552179103399	30.331835342308	12.1327341369232	4.98397852094721	5.20725302477729	25.4470351404515	0	15.295263574397	9.27344816292147	2.70588922866399	-0.669387285701163	16.5141224107577	2.58791911504935	0	-3.73762367987318	0	25	2	6	0	0	0	2	1	3	5	2	7	4	0	0	0	3	2.5862	92.6	6.30980391997149
CHEMBL3764817	O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6163127887223	-0.542384804576345	13.6163127887223	0.041119334912051	0.157978380257151	549.946	528.778	549.121524672	198	0	0.268964854524511	-0.485667738545787	0.485667738545787	0.268964854524511	1.17948717948718	2	2.71794871794872	35.4956927232902	10.1387057754634	2.20582966559269	-2.17423744191022	2.34793814990507	-2.17613199745423	6.30589485306247	-0.384441550076838	1.44465856384698	1575.38971399731	27.3547959043826	20.2656850278624	21.0216139738809	18.8513769837475	11.842913636061	12.2208781090703	8.61635609096551	9.02355621770611	5.8894902157384	6.17913667740296	3.92816622933243	4.10870885956117	-4.61	808301396.989688	26.0152970822682	11.4176200003253	6.27829758822953	226.135826918897	20.1073031156128	29.8158819146777	0	5.90717972935151	5.68738627468356	0	14.9088554528374	14.3583720895692	0	0	11.6009398902325	48.0376740093005	41.7695534242931	34.3637952838847	23.5819891881644	57.3670862603847	0	9.96795704189442	0	12.5247880106743	23.8473411370385	93.5182677130027	0	5.74951183328391	15.3704401618127	27.2704366495605	5.74951183328391	11.6009398902325	40.1161781368377	9.53140013787187	15.9315391098115	11.984273114623	67.0006437977529	5.02263331374133	16.9789450389149	0	128.51	16.6477116192151	19.2992705005122	0	16.8139859761732	59.0431091362159	0	42.7351755239065	30.3414883806803	0	20.6015342499071	21.0746657978326	25.1628341410402	5.9197683871569	31.8626268559493	17.3251421521337	2.01842964015483	-0.17034053652246	13.4070339423632	4.7505381180034	1.00174507749872	0	0.148148148148148	39	2	10	0	1	1	3	1	4	8	2	12	8	0	1	1	5	5.8937	144.8428	4.64225567481962
CHEMBL2236655	O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc[nH]1	11.6279859536407	-0.46073816872428	11.6279859536407	0.030411522633745	0.387364375302716	242.234	232.154	242.06914218	90	0	0.268964854465473	-0.358524487781146	0.358524487781146	0.268964854465473	1.22222222222222	1.94444444444444	2.5	16.6282236038744	10.143226306633	2.03344304789343	-1.93437166817455	2.12687278420711	-1.92969246388342	6.05013679693174	-0.384440818739397	2.09480569941812	583.208734546807	12.9578191578136	9.36811088959818	9.36811088959818	8.66470379794645	5.26894705807719	5.26894705807719	3.63002223656543	3.63002223656543	2.3944757082755	2.3944757082755	1.45244513524184	1.45244513524184	-2.69	18364.9250925428	11.7854599439658	5.09326888485686	2.70427442570828	102.917378880124	4.98397852094721	0	0	5.78324494636494	5.68738627468356	0	14.9088554528374	0	0	0	6.07602010683388	35.9049398723773	18.3295777085363	10.6172390436661	9.71784823288949	17.5466513278824	0	4.98397852094721	0	0	0	70.0427638445276	0	0	0	5.68738627468356	0	0	15.6905345161298	0	10.1143182687656	16.0519166706173	48.6710660892166	0	6.07602010683388	0	76	4.92331104881767	14.9088554528374	0	11.4706312210485	5.69392799484846	5.563451491697	18.2087542437571	36.5383319522934	0	4.98397852094721	0	0	0	24.4374143868597	10.4630403529384	1.27454837490552	-0.140414094650205	9.4169491507704	4.71512849584278	0	0	0	18	1	5	0	0	0	1	1	2	3	1	5	4	0	0	0	2	2.819	67.2536	4.88605664769316
CHEMBL2048759	O=C(/C=C/c1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1)NO	12.7974258279733	-3.64956576226169	12.7974258279733	0.171814557613169	0.385281082288698	342.376	328.264	342.067427928	122	0	0.266863340845523	-0.359886295905091	0.359886295905091	0.266863340845523	1.125	1.875	2.58333333333333	32.2279168013574	10.1326883349428	2.20889653381391	-2.03220825121505	2.2869880010358	-2.14267327310793	7.91351459091799	-0.123629964681045	2.09667157763049	1021.18497839519	17.1564897705629	12.4310597184413	13.247556299369	11.519205181335	7.05606391272724	8.53922716032163	5.08382389412418	7.00192839592921	3.54822196383068	5.3577842228836	2.37443523789604	3.81628227872917	-2.9	377548.625365219	15.9753584078259	6.30600098038373	2.94434479416152	137.869600506429	4.98397852094721	0	0	9.8372531364175	5.90717972935151	0	10.0017902088491	13.8978935824501	0	0	24.2654682738464	35.9049398723773	23.175788610528	9.79096695103555	18.419587193178	32.7233779046839	0	10.4640751190684	0	9.79096695103555	0	66.3672517178369	0	0	5.4800965981212	0	0	0	24.5162082594049	14.6317903204893	0	5.563451491697	70.5947671771754	0	16.9789450389149	0	99.26	15.744432865769	13.2123341684008	0	9.79096695103555	16.4663764237781	6.07602010683388	17.7529602765682	48.5309365476929	0	4.98397852094721	5.20725302477729	25.5948516559465	0	14.390871411202	9.0260262064888	2.80549902005783	-0.665466560597558	13.3201797837622	4.09427091206853	0	-3.64956576226169	0	24	3	6	0	0	0	2	1	3	4	3	7	4	0	0	0	3	2.5193	89.1557	5.89962945488244
CHEMBL2048757	O=C(/C=C/c1ccc2[nH]ccc2c1)NO	10.7446266376921	-0.537809665532879	10.7446266376921	0.537809665532879	0.39387301774732	202.213	192.133	202.07422756	76	0	0.266863340825554	-0.36117571373579	0.36117571373579	0.266863340825554	1.4	2.26666666666667	3.06666666666667	16.4667701682134	10.134546585405	1.94873322339358	-1.93891025853367	2.14452395137976	-2.14257942975812	5.9139997337463	-0.123627424966455	2.28155032153189	514.037208026293	10.6733621074374	7.8969137702912	7.8969137702912	7.29202499788428	4.48713201974042	4.48713201974042	3.13374623943722	3.13374623943722	2.1147016762257	2.1147016762257	1.38461627436393	1.38461627436393	-2.07	4401.55204566091	9.48368628600906	3.9772193130138	2.05425117206143	86.1871079185778	4.98397852094721	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	6.06636706846161	35.2247970183805	17.7895643960632	0	10.0017902088491	22.8861247682664	0	10.4640751190684	0	0	0	42.1017834439904	0	0	5.4800965981212	0	0	0	16.098411275076	4.79453718407182	0	5.563451491697	36.5383319522934	0	16.9789450389149	0	65.12	5.90717972935151	4.79453718407182	0	0	0	16.4663764237781	11.5561167049551	6.07602010683388	30.4623118454595	4.98397852094721	5.20725302477729	0	0	13.8240552563618	9.3804808096078	3.49792976295456	-0.537809665532879	7.7337500787352	4.76826042454019	0	0	0	15	3	4	0	0	0	1	1	2	2	3	4	2	0	0	0	2	1.6865	57.2619	5.31875876262441
CHEMBL4228465	O=C(/C=C/c1ccc2c(c1)OCO2)c1c2[nH]c3ccccc3c2cc[n+]1Cc1ccccc1.[Br-]	13.5700005511464	-0.068746220710506	13.5700005511464	0	0.223103165468525	513.391	492.223	512.073554632	168	0	0.277150891905787	-1	1	0.277150891905787	0.911764705882353	1.70588235294118	2.58823529411765	79.9040005046605	10.0834847655285	2.24113271983826	-2.0398461857891	2.32682486513799	-2.99600666244972	6.1642609258576	-0.688286518362854	2.40666308686112E-06	1540.19578095459	22.2000953660034	18.2017408093079	19.7877373484226	16.2591528308725	10.850069362869	10.850069362869	8.04738634496315	8.04738634496315	5.9443262908859	5.9443262908859	4.35044215179394	4.35044215179394	-3.9	93241759.1454163	21.9201597853476	9.15440615774439	3.9698525125952	206.578291541426	31.4391552806736	5.51670071761626	24.2406236440935	6.79294230609983	11.4771729412134	0	4.79453718407182	0	4.56709964779136	0	60.6733237229884	29.8385728039157	27.9189677067045	0	35.8168135915896	33.6651149173609	0	4.98397852094721	0	6.54475640591258	6.79294230609983	107.95646654669	0	11.4990236665678	31.0222764075177	0	11.4990236665678	0	17.560165773412	6.54475640591258	0	21.6153681623143	91.1356355684479	0	27.881869970996	0	55.2	0	4.79453718407182	0	29.557638104591	17.9881962340449	38.68226468084	0	6.07602010683388	71.4372669423928	29.2494467947936	9.4737259076001	12.8474488333605	0	17.0437529656924	2.14157671072714	4.49635990197273	1.35114502603798	26.0189338037981	5.439690521653	0.82775890342473	0	0.071428571428572	34	1	5	0	1	1	3	2	5	3	1	6	5	0	0	0	6	2.2857	127.4732	4.10264786565569
CHEMBL3891069	O=C(/C=C/c1ccc2c(c1)[C@@H](C(=O)NCCc1ccc(O)cc1)[C@H](c1ccc(O)cc1)O2)NCCc1ccc(O)cc1	13.5577943145526	-0.64180893959813	13.5577943145526	0.123079840515464	0.176952741977917	564.638	532.382	564.226036744	214	0	0.243509805204102	-0.507966645180265	0.507966645180265	0.243509805204102	0.714285714285714	1.26190476190476	1.85714285714286	16.4966878826285	9.88994645430984	2.40144863396534	-2.19278822458895	2.46484632927549	-2.32789870253333	5.9181234252601	-0.123594731372455	1.27221580045673	1563.66296299207	29.4761162479423	22.8644678972405	22.8644678972405	20.3513769837475	13.7452864782054	13.7452864782054	10.1532009108356	10.1532009108356	7.15532931897661	7.15532931897661	4.91819640777527	4.91819640777527	-5.24	3347433536.2292	28.2945096743811	12.9509813076941	7.08836476761306	243.47568774934	30.6900223463348	35.0199197670453	0	11.814359458703	0	0	9.58907436814364	0	0	0	42.4645694792313	89.7024058671668	24.728984410356	0	29.6455195064658	17.8903795655369	0	10.6335772080127	0	24.8635156797617	13.0895128118252	124.888783592243	0	22.9980473331356	15.3704401618127	0	22.9980473331356	0	40.2234544550503	22.4307176139957	0	39.8391298923947	97.0715261337581	0	6.07602010683388	0	128.12	12.0218724339097	24.9086565526658	0	29.0628949585547	37.2441193826581	22.253805966788	6.07602010683388	60.6733237229884	36.3982024107697	10.6335772080127	4.73686295380005	6.23824323509656	0	25.982187617128	34.553580967998	4.21153225114033	0.024134122225825	25.8307832641316	3.80405818720048	0.855480355079213	0	0.176470588235294	42	5	8	0	1	1	4	0	4	6	5	8	10	0	0	0	5	4.7517	159.3338	4.58502665202918
CHEMBL4170696	O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	12.4931149704113	-0.049138704609484	12.4931149704113	0.049138704609484	0.19375837877457	456.372	437.22	455.084369588	156	0	0.185351912138093	-0.335968166823971	0.335968166823971	0.185351912138093	0.75	1.40625	2.15625	35.4967849400365	10.0686874727792	2.11030674532946	-2.07956015936123	2.30713146705325	-1.98635115449697	6.30532919673969	0.104293888715461	1.52197066195607	1461.93245020547	22.0787750224437	17.1334521893925	18.6453100814294	15.5805200359184	10.3178855238682	11.0738144698867	7.71082386158078	8.58369542252475	5.60626521913994	6.11021784981891	3.99998767455223	4.25196398989172	-3.33	31969636.7401959	20.5659010666721	8.66093714219178	4.07512298886628	195.866272481914	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	65.6761022980686	71.8002267063824	43.9593243892543	0	4.79453718407182	56.866994697826	0	4.56709964779136	0	6.54475640591258	0	123.807147236332	0	0	0	0	0	23.201879780465	10.3503445941563	6.54475640591258	0	21.4848916591628	97.0715261337581	10.0452666274827	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	10.5860848054383	28.033766143432	16.4663764237781	30.3414883806803	24.2751213122187	53.0980361954842	23.201879780465	2.31970466784493	11.9711462868674	12.4931149704113	3.70640452033071	5.11874021598129	-0.049138704609484	29.6023202288047	3.47121885827011	0.755377844987992	0	0.035714285714286	32	0	2	0	0	0	4	1	5	2	0	4	5	0	0	0	5	8.04570000000001	134.8145	4.9051796196452
CHEMBL4167310	O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccc(F)cc1)c1ccc(Cl)cc1	13.3281688303011	-0.235603136703274	13.3281688303011	0.068979974450754	0.20470591897703	439.917	420.765	439.113920128	156	0	0.185351912138093	-0.335968152632174	0.335968152632174	0.185351912138093	0.84375	1.5625	2.34375	35.4956919647852	10.0686795585392	2.11088814779852	-2.07808362746166	2.30586359716647	-1.98922488086602	6.30285124432896	0.104293207635552	1.52197066195607	1463.93245020547	22.0787750224437	17.1334521893925	17.8893811354109	15.5805200359184	10.3178855238682	10.6958499968775	7.71082386158078	8.14725964205276	5.60626521913994	5.85824153447942	3.99998767455223	4.12597583222197	-3.69	31969636.7401959	20.2259697609844	8.44612491550825	3.95135246431158	189.728541657959	4.56709964779136	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	54.0751624078361	71.8002267063824	38.936691075513	0	9.18495223174664	45.2660548075935	0	4.56709964779136	0	6.54475640591258	0	124.601734763636	0	0	0	4.39041504767482	0	11.6009398902325	10.3503445941563	6.54475640591258	5.8172208410459	21.4848916591628	97.0715261337581	5.02263331374133	27.881869970996	0	22	0	9.18495223174664	0	11.6004657874108	17.1308412113509	32.9327528475561	12.1327341369232	30.3414883806803	36.4078554491419	28.8325679216378	11.6009398902325	15.5685084187809	5.90447285477656	12.475831019794	2.86176074345374	4.79223335443654	-0.304583111154028	27.9109998354868	3.42120150857327	0.647353153629967	0	0.035714285714286	32	0	2	0	0	0	4	1	5	2	0	4	5	0	0	0	5	7.53140000000001	129.7625	5.61083391563547
CHEMBL4174121	O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccc(F)cc1F)c1ccc(Cl)cc1	14.3430181565906	-0.594399432999571	14.3430181565906	0.110206634995596	0.195874500771579	457.907	439.763	457.104498316	162	0	0.185351912138093	-0.335857019701402	0.335857019701402	0.185351912138093	0.848484848484848	1.60606060606061	2.39393939393939	35.4956920375455	10.0686343325728	2.13003548267636	-2.08878051066266	2.30942149946683	-2.01804302811674	6.30285389153533	0.10429241217014	1.53672855696048	1533.6870502909	22.9490185104468	17.4340663932121	18.1899953392305	15.9912036384414	10.4235344270395	10.8014989000487	7.82008917690801	8.25652495737999	5.69589097518561	5.94786729052509	4.04785292299508	4.17384108066482	-3.76	45926036.2424171	21.1049692061961	8.64256810093437	4.17555604727264	193.894077060885	4.56709964779136	11.6344416820918	5.78324494636494	0	0	0	4.79453718407182	8.78083009534964	0	0	48.0087953393745	60.1704081462238	44.021753229759	6.54475640591258	13.5753672794215	45.2660548075935	0	4.56709964779136	0	6.54475640591258	0	124.352588536221	0	0	0	8.78083009534964	0	11.6009398902325	10.3503445941563	6.54475640591258	11.6344416820918	21.4848916591628	91.0051590652964	5.02263331374133	27.881869970996	0	22	11.6344416820918	13.5753672794215	0	12.3280013522775	16.1495362971353	33.4356684243207	18.2087542437571	30.3414883806803	47.0316691270226	0	11.6009398902325	29.7131932420381	5.89231857517257	12.4722286748455	2.59851775875986	3.73853630144996	-1.27294266425797	24.2053890743848	3.31906329138455	0.278140190667004	0	0.035714285714286	33	0	2	0	0	0	4	1	5	2	0	5	5	0	0	0	5	7.6705	129.7205	5.27736607746619
CHEMBL4162763	O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	12.5024976864607	-0.391901711266886	12.5024976864607	0.07921167811154	0.114019715292179	466.924	447.772	466.108420148	166	0	0.268944109971638	-0.335968110848443	0.335968110848443	0.268944109971638	0.882352941176471	1.58823529411765	2.32352941176471	35.495692070122	10.0686556232802	2.12010755717697	-2.07766989902217	2.30804412711533	-1.99310059021206	6.30285962661516	-0.384447851946594	1.50116551097019	1565.96153066617	23.6561252916334	18.0191978928109	18.7751268388294	16.4912036384414	10.7176584567837	11.0956229297929	8.00791464617699	8.44435042664898	5.84016677064807	6.09214308598756	4.13324531885739	4.25923347652713	-4.22	77891629.6600845	21.6165798828557	8.96283678397888	4.21142473725389	200.215981977532	4.56709964779136	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	0	54.0751624078361	59.6674925694591	51.0694252124362	4.92331104881767	9.71784823288949	50.953441082277	0	4.56709964779136	0	6.54475640591258	0	128.898832191356	0	0	0	5.68738627468356	0	11.6009398902325	15.273655642974	6.54475640591258	10.1143182687656	21.4848916591628	97.0715261337581	5.02263331374133	27.881869970996	0	65.14	4.92331104881767	14.9088554528374	0	11.4706312210485	17.1308412113509	32.9327528475561	12.1327341369232	42.4742225176035	30.3414883806803	22.7662008531762	11.6009398902325	2.20653856807169	5.90664890894708	23.0792043511759	13.7541548996759	4.69978695344051	-0.085775136960202	27.7395100810253	3.38817912802342	0.589530024378266	0	0.035714285714286	34	0	5	0	0	0	4	1	5	4	0	6	6	0	0	0	5	7.30050000000001	136.4589	5.13906337929991
CHEMBL4166205	O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1cccc(F)c1)c1ccc(Cl)cc1	13.7179858440335	-0.235143320674409	13.7179858440335	0.073799966221295	0.20470591897703	439.917	420.765	439.113920128	156	0	0.185351912138093	-0.335966348785222	0.335966348785222	0.185351912138093	0.84375	1.625	2.4375	35.4956919647855	10.0686752194254	2.11265532548214	-2.07919493125548	2.30623429645663	-1.99244524472274	6.30285130783351	0.104293181630158	1.53106542046705	1481.18245020547	22.0787750224437	17.1334521893925	17.8893811354109	15.5805200359184	10.3178855238682	10.6958499968775	7.71427818527473	8.15071396574671	5.58203655528227	5.83401287062176	4.04549085643238	4.17147901410212	-3.69	31243093.8160615	20.2259697609844	8.44612491550825	3.95135246431158	189.728541657959	4.56709964779136	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	54.0751624078361	71.8002267063824	38.936691075513	0	9.18495223174664	45.2660548075935	0	4.56709964779136	0	6.54475640591258	0	124.601734763636	0	0	0	4.39041504767482	0	11.6009398902325	10.3503445941563	6.54475640591258	5.8172208410459	21.4848916591628	97.0715261337581	5.02263331374133	27.881869970996	0	22	0	9.18495223174664	0	11.6004657874108	17.1308412113509	32.9327528475561	6.06636706846161	42.4742225176035	30.3414883806803	28.8325679216378	11.6009398902325	15.9181818195126	5.90336725264405	12.4754451297378	2.82119281080682	4.59616048654869	-0.308943286895704	27.8888286474259	3.40813620881216	0.575408709185523	0	0.035714285714286	32	0	2	0	0	0	4	1	5	2	0	4	5	0	0	0	5	7.53140000000001	129.7625	5.07935499859321
CHEMBL4163858	O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccccc1)c1ccc(Cl)cc1	12.4785747839663	-0.038639435868457	12.4785747839663	0.038639435868457	0.213947146260788	421.927	401.767	421.12334194	150	0	0.185351912138093	-0.33596818110264	0.33596818110264	0.185351912138093	0.774193548387097	1.48387096774194	2.29032258064516	35.4956918920445	10.0686912065007	2.10799495426405	-2.07544062530256	2.30504914211371	-1.9846416630006	6.30284899493352	0.104293976672853	1.53026248135399	1412.70001481068	21.2085315344407	16.8328379855729	17.5887669315913	15.1866731858011	10.2182196848407	10.5961841578499	7.56995624053441	8.0063920210064	5.53583261702575	5.78780893236524	3.99359183585431	4.11957999352405	-3.62	22446435.1035948	19.3498297275812	8.25142665403611	3.90335206129194	185.563006255033	4.56709964779136	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	72.2742636132209	59.6674925694591	38.936691075513	0	4.79453718407182	45.2660548075935	0	4.56709964779136	0	6.54475640591258	0	124.850880991052	0	0	0	0	0	11.6009398902325	10.3503445941563	6.54475640591258	0	21.4848916591628	103.13789320222	5.02263331374133	27.881869970996	0	22	0	4.79453718407182	0	5.78324494636494	10.5860848054383	12.1082078976096	27.3693013558591	30.3414883806803	12.1423871752955	71.2971374008691	11.6009398902325	2.35352930881243	5.91421659359079	12.4785747839663	3.02611660017551	5.28450031126519	-0.038639435868457	32.2849360752488	3.49330149806836	0.814575375852189	0	0.035714285714286	31	0	2	0	0	0	4	1	5	2	0	3	5	0	0	0	5	7.39230000000001	129.8045	5.34486156518862
CHEMBL4174520	O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccccc1F)c1ccc(Cl)cc1	14.3221848232572	-0.209540299966506	14.3221848232572	0.079866096413299	0.20470591897703	439.917	420.765	439.113920128	156	0	0.185351912138093	-0.335857049510061	0.335857049510061	0.185351912138093	0.84375	1.5625	2.375	35.4956919647947	10.0686503624659	2.12291475711293	-2.0854886063966	2.30821017215695	-2.01064260270984	6.30285161184007	0.104293252208282	1.54074256980307	1481.18245020547	22.0787750224437	17.1334521893925	17.8893811354109	15.597356788324	10.3238685880119	10.7018330610212	7.67576723216769	8.11220301263967	5.63861606906163	5.89059238440111	4.02456558276189	4.15055374043164	-3.69	32568611.4765267	20.2259697609844	8.44612491550825	3.83307293120896	189.728541657959	4.56709964779136	5.8172208410459	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	60.1415294762977	60.1704081462238	37.9553861612974	6.54475640591258	9.18495223174664	45.2660548075935	0	4.56709964779136	0	6.54475640591258	0	124.601734763636	0	0	0	4.39041504767482	0	11.6009398902325	10.3503445941563	6.54475640591258	5.8172208410459	21.4848916591628	97.0715261337581	5.02263331374133	27.881869970996	0	22	0	9.18495223174664	0	11.6004657874108	22.6942927030479	27.3693013558591	6.06636706846161	36.4078554491419	42.4742225176035	22.7662008531762	11.6009398902325	16.456547465403	5.90206231398679	12.4749724390178	2.76287361548163	4.23080325827861	-0.289406396379805	27.9033993882209	3.39116328087964	0.445362412889226	0	0.035714285714286	32	0	2	0	0	0	4	1	5	2	0	4	5	0	0	0	5	7.53140000000001	129.7625	5.35163998901907
CHEMBL2048756	O=C(/C=C/c1ccc2c(ccn2-c2ccccc2)c1)NO	10.9858076818918	-0.544488288887639	10.9858076818918	0.544488288887639	0.439101187828162	278.311	264.199	278.105527688	104	0	0.266863340825588	-0.316563928690312	0.316563928690312	0.266863340825588	1.0952380952381	1.9047619047619	2.66666666666667	16.4667782638363	10.1294802991988	2.02726849174005	-2.04800373841252	2.21671322145768	-2.14261726272129	5.91723637583001	-0.123628164947948	1.98392070148675	804.027989254794	14.6564897705629	11.2308787117393	11.2308787117393	10.2751882454787	6.56455297291568	6.56455297291568	4.64892992798324	4.64892992798324	3.2860048209364	3.2860048209364	2.28760949210091	2.28760949210091	-2.85	112514.696650197	13.1478511043107	5.64484965406712	2.70458294756334	121.454173611237	4.56709964779136	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	24.2654682738464	41.9713069408389	23.3464741675953	5.51670071761626	10.0017902088491	22.8861247682664	0	10.0471962459126	0	0	0	72.4336187862985	0	5.68738627468356	5.4800965981212	0	0	0	15.6815324019202	4.79453718407182	0	5.563451491697	66.8701672946014	0	22.6663313135985	0	54.26	5.90717972935151	4.79453718407182	0	0	0	22.1537626984616	6.07602010683388	11.5561167049551	48.6614130508444	16.6998337847146	5.20725302477729	2.11434413580247	0	10.9858076818918	9.54816212799341	4.67677199078066	-0.544488288887639	18.0863341992321	4.96640148652053	0	0	0	21	2	4	0	0	0	2	1	3	3	2	4	3	0	0	0	3	3.1491	82.2382	5.81247927916354
CHEMBL2048754	O=C(/C=C/c1ccc2c(ccn2C(=O)c2ccccc2)c1)NO	12.5284796077139	-0.595442156956892	12.5284796077139	0.093934837709188	0.443880091942197	306.321	292.209	306.100442308	114	0	0.266863340825588	-0.288367658280326	0.288367658280326	0.266863340825588	1.04347826086957	1.82608695652174	2.56521739130435	16.4667954859708	10.1262923935254	2.1044084350674	-2.04204055792765	2.19540479009538	-2.14281476885198	6.02092383785832	-0.123630771848234	1.94536717129795	895.030514634862	16.2338400397525	12.1391270022032	12.1391270022032	11.1858718480016	7.01867711814761	7.01867711814761	4.98455873723938	4.98455873723938	3.49117981680338	3.49117981680338	2.37077365756143	2.37077365756143	-3.18	277515.12164973	14.7446135996458	6.29172525488687	3.04441284080323	131.980637825678	0	0	0	0	11.814359458703	0	19.3634270407123	5.4800965981212	0	0	24.2654682738464	41.9713069408389	23.2225393846088	5.51670071761626	14.7963273929209	28.7933044976179	0	10.0471962459126	0	0	0	77.9970702779954	0	0	5.4800965981212	0	0	0	21.5887121312717	4.79453718407182	0	15.9214401674658	66.8701672946014	0	16.9789450389149	0	71.33	5.90717972935151	9.58907436814364	0	5.90717972935151	5.563451491697	16.4663764237781	11.5561167049551	35.0390645316231	36.3982024107697	0	5.20725302477729	1.59582561728395	0	23.530815799391	9.35526294054065	3.74546440526339	-0.68937699466608	16.4178032477242	4.54420498446292	0	0	0	23	2	5	0	0	0	2	1	3	4	2	5	3	0	0	0	3	2.8484	87.0717	5.6345120151091
CHEMBL2048755	O=C(/C=C/c1ccc2c(ccn2Cc2ccccc2)c1)NO	11.0040028583437	-0.540051210454834	11.0040028583437	0.540051210454834	0.440574012764696	292.338	276.21	292.121177752	110	0	0.266863340825567	-0.343051550501968	0.343051550501968	0.266863340825567	1.13636363636364	1.95454545454545	2.72727272727273	16.4667792869424	10.1278838993309	2.02233724118107	-2.0556037006262	2.19421585311685	-2.14263482999984	5.91531937911224	-0.123628317456257	1.86358086996268	819.479255622294	15.3635965517494	11.9379854929258	11.9379854929258	10.7583514930731	7.01072733177581	7.01072733177581	5.05687843680327	5.05687843680327	3.52814972835156	3.52814972835156	2.44946571995038	2.44946571995038	-2.85	175642.921840669	14.1026683768422	6.28243147027412	3.07340712061274	127.819115725634	4.56709964779136	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	36.3982024107697	35.4020242956127	29.7205450164406	0	10.0017902088491	22.8861247682664	0	10.0471962459126	0	6.54475640591258	0	77.9970702779954	0	0	5.4800965981212	0	0	0	15.6815324019202	11.3392935899844	0	11.126902983394	66.8701672946014	0	16.9789450389149	0	54.26	5.90717972935151	4.79453718407182	0	0	0	23.0111328296906	11.6394715985309	11.5561167049551	36.3982024107697	28.9630444247893	5.20725302477729	2.19304783950617	0	11.0040028583437	9.58733479545341	4.88390543273039	-0.540051210454834	18.3581736180946	5.02108242525405	0.825837574405846	0	0.055555555555556	22	2	4	0	0	0	2	1	3	3	2	4	4	0	0	0	3	3.2082	86.4452	5.9100948885606
CHEMBL2048751	O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1)NO	13.0175958843764	-3.84671824245079	13.0175958843764	0.018528487739346	0.425117203467914	360.366	347.262	360.058006116	128	0	0.267654328014997	-0.288367658280326	0.288367658280326	0.267654328014997	1.12	1.84	2.52	32.233325163844	10.1344119604585	2.18344048682614	-2.07486628283138	2.2345828774545	-2.14290584597681	7.89718786735071	-0.123630414040344	2.02288270237491	1069.72584478192	18.026733258566	12.7562377869505	13.5727343678782	11.9130520314523	7.16064367859359	8.60070700739423	5.19816076401403	7.01309066097432	3.58630697464341	5.2905038038247	2.37806223120021	3.73152303016402	-2.97	531263.350698569	16.87273559424	6.49939073577089	3.30135080965818	142.380484906579	0	5.8172208410459	0	0	15.9304708827591	0	10.0017902088491	22.2607145383621	0	0	6.06636706846161	54.1040410777621	17.6590878929118	10.412184193134	22.8100022408529	32.909415921674	0	9.45250250635831	0	4.89548347551778	0	72.1844725588827	0	0	5.4800965981212	4.39041504767482	0	0	23.5046356466948	14.8178283374794	5.8172208410459	5.563451491697	65.6992837016576	0	16.9789450389149	0	88.4	21.747691723805	17.6027492160756	0	4.89548347551778	16.4663764237781	22.1811601519942	29.8856944134914	24.2654682738464	0	0	5.20725302477729	39.5418376331879	0	10.9885639397654	9.1087465242736	2.59479237280384	-1.18406105305095	11.1703429653608	4.04316252677685	0	-3.84671824245079	0	25	2	6	0	0	0	2	1	3	5	2	8	4	0	0	0	3	2.536	89.885	6.4089353929735
CHEMBL2048752	O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)NO	12.8272796832997	-3.92835089551202	12.8272796832997	0.074824784035642	0.298808315678248	387.373	374.269	387.052506136	138	0	0.269010776029921	-0.288367658280326	0.288367658280326	0.269010776029921	1.14814814814815	1.85185185185185	2.48148148148148	32.2333253257318	10.1344115558265	2.19591753397279	-2.07450771196735	2.24500551421566	-2.14290910841178	7.89719993264396	-0.384471182505658	1.99626872098814	1163.10183518539	19.6040835277556	13.6419834903689	14.4584800712967	12.8237356339753	7.56041661150907	9.00047994030971	5.49525154861024	7.31018144557054	3.82020852615154	5.52440535533284	2.51131987550537	3.86478067446918	-3.5	1310459.49713759	18.2958477508651	7.01678191937932	3.56513337732114	152.867925226152	0	0	0	0	21.6178571574426	0	20.1161084776147	17.8702994906873	0	0	6.06636706846161	41.9713069408389	29.791822029835	15.3354952419517	23.3428982419957	38.5968021963576	0	9.45250250635831	0	4.89548347551778	0	76.4815699866024	0	0	5.4800965981212	5.68738627468356	0	0	28.4279466955125	14.8178283374794	10.1143182687656	5.563451491697	65.6992837016576	0	16.9789450389149	0	131.54	20.8537819315768	23.3266524371663	0	10.5828697502013	16.4663764237781	22.1811601519942	29.8856944134914	24.2654682738464	0	0	5.20725302477729	26.7353386875871	0	21.0737620079265	19.8111114712056	2.32448878083471	-0.686651932122711	11.106535190644	3.98043335610354	0	-3.92835089551202	0	27	2	9	0	0	0	2	1	3	7	2	10	5	0	0	0	3	2.3051	96.5814	6.07058107428571
CHEMBL2048746	O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NO	12.7159796077139	-3.66329231652486	12.7159796077139	0.213971512260654	0.432826788031047	342.376	328.264	342.067427928	122	0	0.267650818450544	-0.288367658280326	0.288367658280326	0.267650818450544	1.08333333333333	1.83333333333333	2.54166666666667	32.2333250420525	10.1344121677337	2.17707323714807	-2.07213286231531	2.23117511299331	-2.14288620189636	7.89718532457365	-0.123629923306577	2.03302882706159	1021.18497839519	17.1564897705629	12.4556235831309	13.2721201640586	11.519205181335	7.06097783956602	8.50104116836666	5.05729314296766	6.87222303992795	3.51587437252922	5.22007120171052	2.36396079759995	3.73847367333948	-2.9	377130.219102654	15.9753584078259	6.30600098038373	2.94434479416152	138.214949503652	0	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	24.2654682738464	41.9713069408389	17.6590878929118	10.412184193134	18.419587193178	32.909415921674	0	9.45250250635831	0	4.89548347551778	0	72.4336187862985	0	0	5.4800965981212	0	0	0	23.5046356466948	14.8178283374794	0	5.563451491697	71.7656507701192	0	16.9789450389149	0	88.4	15.9304708827591	13.2123341684008	0	4.89548347551778	11.0801522093133	5.3862242144648	27.8013862916392	54.5973036161545	0	0	5.20725302477729	26.6597292771562	0	11.2238077039377	9.18805850987031	2.75870001368388	-0.639516231030966	15.0203032477242	4.20220979518351	0	-3.66329231652486	0	24	2	6	0	0	0	2	1	3	5	2	7	4	0	0	0	3	2.3969	89.927	6.20760831050175
CHEMBL2048747	O=C(/C=C/c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1)NO	12.7803887909362	-3.70164909559503	12.7803887909362	0.197317996757932	0.432826788031047	342.376	328.264	342.067427928	122	0	0.267651146799034	-0.288367658280286	0.288367658280286	0.267651146799034	1.08333333333333	1.83333333333333	2.54166666666667	32.233325042483	10.1389206640484	2.17843536695956	-2.07551592138111	2.23238454694913	-2.14336187266292	7.89718828147775	-0.123629978838946	2.09667157763049	1021.18497839519	17.1564897705629	12.4556235831309	13.2721201640586	11.519205181335	7.06097783956602	8.50104116836666	5.05729314296766	6.87222303992795	3.51878020724762	5.22297703642892	2.3492641247524	3.71562356621638	-2.9	377548.625365219	15.9753584078259	6.30600098038373	2.94434479416152	138.214949503652	0	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	30.331835342308	35.9049398723773	17.6590878929118	10.412184193134	18.419587193178	32.909415921674	0	9.45250250635831	0	4.89548347551778	0	72.4336187862985	0	0	5.4800965981212	0	0	0	23.5046356466948	14.8178283374794	0	5.563451491697	71.7656507701192	0	16.9789450389149	0	88.4	15.9304708827591	13.2123341684008	0	4.89548347551778	11.0801522093133	11.4622443212987	33.8581003217285	42.4645694792313	0	0	5.20725302477729	26.7702230498745	0	11.2582285593082	9.2564074160714	2.63631894216247	-0.664456781685993	15.0574899532004	4.13743795666415	0	-3.70164909559503	0	24	2	6	0	0	0	2	1	3	5	2	7	4	0	0	0	3	2.3969	89.927	5.61978875828839
CHEMBL4541704	O=C(/C=C/c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc2)c1)NO	13.2558488865863	-0.882639730032408	13.2558488865863	0.255397958995693	0.139755233289797	502.958	479.774	502.140782896	182	0	0.266863340847538	-0.360888472856435	0.360888472856435	0.266863340847538	1	1.77777777777778	2.55555555555556	35.4956921902768	10.0284845661389	2.23396881555242	-2.18666232087807	2.20352698457434	-2.44848633047974	6.30210482616588	-0.123713433601283	1.57263786079874	1429.25504407327	25.4929885848168	18.9946340281213	19.7505629741398	17.4230552910195	11.0722319711912	11.4501964442004	8.02066312880952	8.45709890928151	5.51869854025646	5.77067485559594	3.72661877432023	3.85260693198997	-4.4	156098169.084428	24.7159744729192	11.3509525986892	6.17838704079862	211.487099582478	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	41.9327752325406	59.6674925694591	45.8700813135759	0	19.5908645769928	51.9888103918855	0	15.7808637230747	0	12.462662452074	5.31678860400633	106.782256288819	0	0	16.1136738061339	5.68738627468356	0	11.6009398902325	33.954611562927	16.0098959910697	0	21.4848916591628	85.0692684999863	5.02263331374133	16.9789450389149	0	123.32	17.856200287851	14.3836115522155	0	12.3280013522775	21.8369225718189	22.5423965306119	11.5561167049551	48.5309365476929	30.4623118454595	15.6175557289599	16.8081929150098	0	5.9459970491955	40.8390351420104	15.8148377291591	4.760783600512	-1.52583680680088	20.0978683217944	4.67842607524049	0	0	0.074074074074074	36	5	8	0	0	0	3	1	4	4	5	9	8	0	0	0	4	4.3197	138.7438	5.45469288353418
CHEMBL3909868	O=C(/C=C/c1cccc(C(=O)c2ccc3ccccc3n2)c1)NO	12.6306363378685	-0.636180134374163	12.6306363378685	0.192025200512304	0.335354756416494	318.332	304.22	318.100442308	118	0	0.266863340817701	-0.288367658280326	0.288367658280326	0.266863340817701	1	1.83333333333333	2.66666666666667	16.4667935880244	10.0356857881139	2.11021072473233	-2.03644299762618	2.15649849493865	-2.14320591671154	6.08511801203291	-0.123630633685092	1.90850823927811	948.004582187944	16.9409468209391	12.6391270022032	12.6391270022032	11.669035095596	7.29915336299526	7.29915336299526	5.15316730752832	5.15316730752832	3.51722515150814	3.51722515150814	2.33313443599712	2.33313443599712	-3.31	373385.872948268	15.5805552660352	6.84888447179958	3.36512481328998	137.781153899015	0	5.69392799484846	0	5.78324494636494	5.90717972935151	0	14.7963273929209	10.4640751190684	0	0	42.4645694792313	29.8385728039157	17.0256958129957	5.51670071761626	14.7963273929209	28.6693697146314	0	10.4640751190684	0	0	0	83.5605217696924	0	0	5.4800965981212	0	0	0	21.8816562214409	4.79453718407182	0	21.6153681623143	66.73969079145	0	16.9789450389149	0	79.29	5.90717972935151	9.58907436814364	0	5.78324494636494	16.8208309782425	10.9029249320811	17.632136811789	30.331835342308	30.331835342308	4.98397852094721	5.20725302477729	0	0	28.0596053331363	9.45058146014537	3.78733369273198	-0.828205334886466	18.0088413954421	2.68851012009742	0	0	0	24	2	5	0	0	0	2	1	3	4	2	5	4	0	0	0	3	2.9844	90.5807	6.32790214206428
CHEMBL3765096	O=C(/C=C/c1cccc(Cl)c1Cl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6215780758154	-0.528185179007399	13.6215780758154	0.025576851896695	0.225858495800935	573.839	553.679	572.05850176	194	0	0.247984245034672	-0.485667738545787	0.485667738545787	0.247984245034672	1.10526315789474	1.97368421052632	2.76315789473684	35.4989889957165	10.1398887525919	2.20602231799687	-2.17441274918952	2.35018936110055	-2.17617308315118	6.42503997276921	-0.11141561302306	1.48119278146754	1544.03456021308	26.6476891231961	19.6805535282636	21.9483403663189	18.3682137361531	11.5547726704606	12.6886660894882	8.41075917429698	9.60312390078741	5.75415735273252	6.8773242113874	3.86376854453538	4.41514165313206	-3.43	495281845.629863	26.1880272590589	11.532038000406	5.99743307311871	232.089383650161	20.1073031156128	29.8158819146777	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	46.9355538076208	41.9713069408389	29.6368192873699	39.4857508625496	18.6586781393467	74.8815797661661	0	9.96795704189442	0	12.5247880106743	23.8473411370385	87.3828490032582	0	5.74951183328391	15.3704401618127	21.583050374877	5.74951183328391	34.8028196706975	35.1928670880201	9.53140013787187	5.8172208410459	11.984273114623	60.9342767292913	15.067899941224	16.9789450389149	0	85.37	11.7244005703974	9.18495223174664	0	11.1265997014896	62.6675541407726	6.42082162292601	24.5360743185216	42.4742225176035	0	20.6015342499071	44.2765455782976	25.2091646509363	18.2276445047618	21.591578026228	7.30758000468614	2.11768988013815	-0.070056802865253	12.8578885992877	4.88347350890426	1.0417042945895	0	0.148148148148148	38	2	7	0	1	1	3	1	4	6	2	11	7	0	1	1	5	7.2923	148.2084	4.56066730616974
CHEMBL408513	O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO	12.2936186696901	-3.71378091668766	12.2936186696901	0.072138605442177	0.446255892028197	318.354	304.242	318.067427928	114	0	0.266863343282221	-0.288367658280313	0.288367658280313	0.266863343282221	1.04545454545455	1.77272727272727	2.45454545454545	32.2332713473728	10.1857935346623	2.13490252557395	-2.07990192187184	2.16987435074792	-2.14532145326844	7.92332237631881	-0.123629567413674	2.24546634254087	786.199563242807	16.0017892321836	11.4310597184413	12.247556299369	10.5091684802029	6.31204697687094	7.79521022446534	4.35340168383593	6.03580392524545	2.73174936631896	4.11071669953809	1.71482461142432	2.82801301147637	-2.64	86225.8386762816	15.7432778165902	6.87954420397827	4.17507455905779	127.664015247916	0	0	0	0	15.9304708827591	0	14.7238850733012	13.8978935824501	0	0	30.331835342308	35.9049398723773	11.7634063815174	4.89548347551778	18.419587193178	27.6938772642765	0	5.4800965981212	0	4.89548347551778	4.72209486445209	66.2367752146854	0	0	10.2021914625733	5.68738627468356	0	0	19.5322297384577	14.8178283374794	0	5.563451491697	65.5688071985062	0	6.07602010683388	0	95.5	15.9304708827591	13.2123341684008	0	4.89548347551778	11.2508377663806	6.07602010683388	23.6888508418783	42.4645694792313	0	4.72209486445209	5.20725302477729	27.0538881802721	0	11.0017638027661	8.40407907810679	2.43106944973337	-0.698452999771993	14.615235843223	2.48953089569161	0	-3.71378091668766	0	22	3	6	0	0	0	2	0	2	4	3	7	5	0	0	0	2	2.006	82.6557000000001	5.88274135824366
CHEMBL3944426	O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3cc(Cl)ccc3n2)c1)NO	12.8590099661264	-3.8351113446922	12.8590099661264	0.046176076397638	0.40605672518208	388.832	375.728	388.028455576	132	0	0.266863343253235	-0.288367658280313	0.288367658280313	0.266863343253235	1.11538461538462	1.92307692307692	2.69230769230769	35.4956920608126	10.185503656339	2.19451923717527	-2.06354386259366	2.24118549259816	-2.14316466754188	7.91017668897934	-0.123630018965034	2.01255601558244	1126.99419115897	18.7338400397525	13.2562377869505	14.8286633138967	12.3962152790467	7.4362766805881	9.29740440119172	5.37182627747357	7.70481660035371	3.60676536113032	5.49442816520967	2.3427052125608	3.7794143424912	-2.74	714294.382006235	18.0631437421364	7.24712878903782	3.74686035322209	154.183354293242	0	0	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	23.7336740271557	54.1040410777621	16.48487763504	10.412184193134	18.419587193178	44.3243177949165	0	10.4640751190684	0	9.92144345418702	0	71.2594085284267	0	0	5.4800965981212	0	0	11.6009398902325	24.5162082594049	14.6317903204893	0	5.563451491697	70.5947671771754	5.02263331374133	16.9789450389149	0	96.36	15.744432865769	13.2123341684008	0	9.92144345418702	16.1027855230546	11.4622443212987	29.7552179103399	36.3982024107697	0	4.98397852094721	16.8081929150098	25.7180199322527	5.92755457618785	15.3172064772462	9.68579790114351	2.47124376258203	-0.714706613999543	14.1481086453068	2.47633110841708	0	-3.8351113446922	0	26	2	6	0	0	0	2	1	3	5	2	8	4	0	0	0	3	3.2396	97.61	6.11918640771921
CHEMBL3972106	O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3cccc(Cl)c3n2)c1)NO	12.8863525132275	-3.86740210590409	12.8863525132275	0.030518707482994	0.40605672518208	388.832	375.728	388.028455576	132	0	0.266863343253235	-0.288367658280313	0.288367658280313	0.266863343253235	1.11538461538462	1.88461538461538	2.65384615384615	35.4956922565965	10.185493500273	2.19891763562806	-2.06804969149011	2.25953057367255	-2.14316920516005	7.91018239261876	-0.123630012982257	2.04409836063045	1126.99419115897	18.7338400397525	13.2562377869505	14.8286633138967	12.4130520314523	7.44225974473181	9.30338746533543	5.34635826037509	7.65011292952386	3.62653458431535	5.58409498700186	2.35795775044892	3.83116912353962	-2.74	737211.527656745	18.0631437421364	7.24712878903782	3.5962785877351	154.183354293242	0	0	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	35.8664081640789	41.9713069408389	11.4622443212987	15.4348175068754	18.419587193178	44.3243177949165	0	10.4640751190684	0	9.92144345418702	0	71.2594085284267	0	0	5.4800965981212	0	0	11.6009398902325	24.5162082594049	14.6317903204893	0	5.563451491697	70.5947671771754	5.02263331374133	16.9789450389149	0	96.36	15.744432865769	13.2123341684008	0	9.92144345418702	16.1027855230546	11.4622443212987	29.7552179103399	36.3982024107697	0	4.98397852094721	16.8081929150098	25.772705026455	6.11023810288911	15.2915412105856	9.47624729871033	2.35005672234457	-0.718427832963852	14.3121820248182	2.46730399750962	0	-3.86740210590409	0	26	2	6	0	0	0	2	1	3	5	2	8	4	0	0	0	3	3.2396	97.61	5.86966623150499
CHEMBL3925939	O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3cccc(F)c3n2)c1)NO	13.905861576428	-3.97542679726212	13.905861576428	0.0238497273463	0.417008189488305	372.377	359.273	372.058006116	132	0	0.266863343253235	-0.288367658280313	0.288367658280313	0.266863343253235	1.11538461538462	1.88461538461538	2.65384615384615	32.2279259958993	10.185323219424	2.20076538989243	-2.06494228601122	2.23719625195575	-2.14317907392873	7.91017477794288	-0.12363040038807	2.04409836063045	1126.99419115897	18.7338400397525	13.2562377869505	14.0727343678782	12.4130520314523	7.44225974473181	8.9254229923262	5.34635826037509	7.24291280278325	3.62653458431535	5.27910028560696	2.35795775044892	3.60706316893987	-3.1	737211.527656745	17.7143417041661	7.02560865446053	3.46126396259634	148.045623469287	0	11.3339215586622	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	23.2722871510722	0	0	24.2654682738464	41.9713069408389	11.4622443212987	4.89548347551778	22.8100022408529	32.7233779046839	0	10.4640751190684	0	9.92144345418702	0	72.0539960557313	0	0	5.4800965981212	4.39041504767482	0	0	24.5162082594049	14.6317903204893	5.8172208410459	5.563451491697	70.5947671771754	0	16.9789450389149	0	96.36	21.5616537068149	17.6027492160756	0	15.4381441718033	10.9496757061618	6.07602010683388	54.0206861841864	12.1327341369232	0	4.98397852094721	5.20725302477729	39.5198364441528	0	14.9461093988076	8.69089683825073	1.84693580611824	-1.35075814851837	13.0094642607578	2.39627553102661	0	-3.97542679726212	0	26	2	6	0	0	0	2	1	3	5	2	8	4	0	0	0	3	2.7253	92.558	6.49485002168009
CHEMBL3973951	O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3ccccc3n2)c1)NO	12.8181363378685	-3.79200087133619	12.8181363378685	0.041267741664567	0.426403151238837	354.387	340.275	354.067427928	126	0	0.266863343253235	-0.288367658280313	0.288367658280313	0.266863343253235	1.04	1.84	2.64	32.2279258756487	10.1855327522577	2.19272001089957	-2.06004138107176	2.22574340351527	-2.14316375590897	7.91017304387288	-0.123629943624632	2.0112480318584	1075.13605698427	17.8635965517494	12.9556235831309	13.7721201640586	12.0023684289294	7.33661084156053	8.81977408915492	5.22750433273326	7.12405887514141	3.55394256026207	5.20650826155368	2.31230188430898	3.56846838401064	-3.03	507772.510709007	16.8147668471697	6.83853848909589	3.57095259371518	143.880088066361	0	0	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	30.331835342308	41.9713069408389	11.4622443212987	10.412184193134	18.419587193178	32.7233779046839	0	10.4640751190684	0	9.92144345418702	0	72.303142283147	0	0	5.4800965981212	0	0	0	24.5162082594049	14.6317903204893	0	5.563451491697	76.661134245637	0	16.9789450389149	0	96.36	15.744432865769	13.2123341684008	0	9.92144345418702	11.0801522093133	11.4622443212987	29.7552179103399	30.331835342308	12.1327341369232	4.98397852094721	5.20725302477729	25.636272675737	0	15.3451671481401	9.29042482959191	2.57051670745021	-0.704207345258516	16.5720797741269	2.49841374821534	0	-3.79200087133619	0	25	2	6	0	0	0	2	1	3	5	2	7	4	0	0	0	3	2.5862	92.6	6.82390874094432
CHEMBL3981881	O=C(/C=C/c1cccc(S(=O)(=O)c2ccccn2)c1)NO	12.3744482237339	-3.70054017594692	12.3744482237339	0.042378852775678	0.505879829706053	304.327	292.231	304.051777864	108	0	0.266863343253235	-0.288367658280313	0.288367658280313	0.266863343253235	1.19047619047619	2	2.66666666666667	32.227925552988	10.1857022434279	2.18023634258393	-2.03975683707849	2.19642113710435	-2.14313980452095	7.91008816763675	-0.123629464636298	2.3775960842615	770.570833772732	15.2946824509971	10.8009230447516	11.6174196256794	10.0360419337406	5.92184419643994	7.40500744403433	4.05328936492438	5.94984390733253	2.61882981352569	4.28551767723872	1.62135320929065	2.86914741374006	-2.51	56921.5415332297	14.8899367135427	6.29334645979271	3.52781868608404	121.198423534625	0	0	5.02595997866924	9.8372531364175	5.90717972935151	0	10.0017902088491	18.8818721033974	0	0	18.1991012053848	35.9049398723773	12.272863678447	4.89548347551778	18.419587193178	21.8204529726029	0	10.4640751190684	0	9.92144345418702	0	60.3008846493752	0	0	5.4800965981212	0	0	0	24.5162082594049	14.6317903204893	0	5.563451491697	64.6588766118653	0	6.07602010683388	0	96.36	15.744432865769	13.2123341684008	0	9.92144345418702	5.563451491697	6.07602010683388	35.952061481953	24.2654682738464	0	4.98397852094721	5.20725302477729	24.7488964474679	0	14.829692449147	8.34799532383899	1.96174709120078	-0.700938662374449	10.7098567962331	3.88662406376692	0	-3.70054017594692	0	21	2	6	0	0	0	1	1	2	5	2	7	4	0	0	0	2	1.433	75.094	5.57675412606319
CHEMBL2236656	O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc[nH]1	11.6459769463341	-0.468120118417737	11.6459769463341	0.004141287687915	0.387364375302716	242.234	232.154	242.06914218	90	0	0.26952222647282	-0.358524487780946	0.358524487780946	0.26952222647282	1.27777777777778	2.11111111111111	2.77777777777778	16.6282295257592	10.1396304614166	2.04572364678923	-1.93902738975261	2.13955579861665	-1.93189861344923	6.05037281197059	-0.384446536133969	2.16295126976037	600.458734546807	12.9578191578136	9.36811088959818	9.36811088959818	8.66470379794645	5.26894705807719	5.26894705807719	3.63347656025938	3.63347656025938	2.37159811993069	2.37159811993069	1.48732484925749	1.48732484925749	-2.69	18229.8423460218	11.7854599439658	5.09326888485686	2.70427442570828	102.917378880124	4.98397852094721	0	0	5.78324494636494	5.68738627468356	0	14.9088554528374	0	0	0	18.2087542437571	23.7722057354541	18.3295777085363	10.6172390436661	9.71784823288949	17.5466513278824	0	4.98397852094721	0	0	0	70.0427638445276	0	0	0	5.68738627468356	0	0	15.6905345161298	0	10.1143182687656	16.0519166706173	48.6710660892166	0	6.07602010683388	0	76	4.92331104881767	14.9088554528374	0	11.4706312210485	11.2573794865455	0	18.2087542437571	36.5383319522934	0	4.98397852094721	0	0	0	24.5591952915744	10.5875661028619	1.10209217792055	-0.174531368102796	9.49958796092409	4.59275650148846	0	0	0	18	1	5	0	0	0	1	1	2	3	1	5	4	0	0	0	2	2.819	67.2536	4.63827216398241
CHEMBL1348175	O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccco1	11.5834769463341	-0.480465797430083	11.5834769463341	0.011483712312085	0.357704962744244	243.218	234.146	243.053157768	90	0	0.269522226505037	-0.460888894892455	0.460888894892455	0.269522226505037	1.27777777777778	2.11111111111111	2.77777777777778	16.6282531605115	10.1424058203452	2.05624608186582	-1.93533941080819	2.14209588253013	-1.9067680984796	6.04342940172118	-0.384446553038832	2.16295126976037	599.213622048971	12.9578191578136	9.27635918006204	9.27635918006204	8.66470379794645	5.17009832910983	5.17009832910983	3.52698185549734	3.52698185549734	2.27221383368856	2.27221383368856	1.4148363387075	1.4148363387075	-2.69	18229.8423460218	11.7854599439658	5.09326888485686	2.70427442570828	102.502547723187	4.41715093705335	0	5.76024741887444	5.78324494636494	5.68738627468356	0	14.9088554528374	0	0	0	18.2087542437571	23.7722057354541	12.1327341369232	11.1864740444567	14.1349991699428	17.5466513278824	0	0	0	0	0	70.1754026925796	0	0	0	5.68738627468356	0	0	10.7065559951826	0	10.1143182687656	16.1182360946433	53.154536450296	0	6.07602010683388	0	73.35	4.92331104881767	14.9088554528374	0	17.2308786399229	5.563451491697	0	30.54793734623	24.2654682738464	0	0	4.41715093705335	4.93664115646259	0	21.6805772517659	10.5775661028619	0.575651586251785	-0.052604665322919	9.20857873315891	4.24025650148846	0	0	0	18	0	5	0	0	0	1	1	2	4	0	5	4	0	0	0	2	3.0839	65.1689	4.85387196432176
CHEMBL2048745	O=C(/C=C/c1cccc2c1ccn2S(=O)(=O)c1ccccc1)NO	12.7803887909362	-3.70164909559503	12.7803887909362	0.197317996757932	0.432826788031047	342.376	328.264	342.067427928	122	0	0.267651153496806	-0.288367658271851	0.288367658271851	0.267651153496806	1.04166666666667	1.79166666666667	2.5	32.2333250425163	10.1082224432955	2.18347069922506	-2.07509063677945	2.25054204358371	-2.14326141376026	7.89719186414888	-0.123629425468141	2.12684482003486	1021.18497839519	17.1564897705629	12.4556235831309	13.2721201640586	11.5360419337406	7.06696090370973	8.50702423251037	5.01908079999494	6.83401069695523	3.55533887196239	5.25953570114369	2.43037602383034	3.79782781835916	-2.9	387104.256071881	15.9753584078259	6.30600098038373	2.82064676953313	138.214949503652	0	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	30.331835342308	35.9049398723773	17.6590878929118	10.412184193134	18.419587193178	32.909415921674	0	9.45250250635831	0	4.89548347551778	0	72.4336187862985	0	0	5.4800965981212	0	0	0	23.5046356466948	14.8178283374794	0	5.563451491697	71.7656507701192	0	16.9789450389149	0	88.4	15.9304708827591	13.2123341684008	0	4.89548347551778	16.4663764237781	6.07602010683388	33.8581003217285	42.4645694792313	0	0	5.20725302477729	26.7702230498745	0	11.3189885114372	9.20832028770153	2.677337067005	-0.663571483122123	14.9859605219834	4.15439114071554	0	-3.70164909559503	0	24	2	6	0	0	0	2	1	3	5	2	7	4	0	0	0	3	2.3969	89.927	5.43533393574791
CHEMBL2048748	O=C(/C=C/c1cccc2ccn(S(=O)(=O)c3ccccc3)c12)NO	12.875007558579	-3.75602628705803	12.875007558579	0.175355463172924	0.432826788031047	342.376	328.264	342.067427928	122	0	0.267670870529661	-0.288367658249685	0.288367658249685	0.267670870529661	1.04166666666667	1.79166666666667	2.5	32.2333250540043	10.1244524932015	2.19120443036982	-2.09046177340798	2.25540767476253	-2.14660357955999	7.89723771901116	-0.123629286270701	2.20118723836821	1021.18497839519	17.1564897705629	12.4556235831309	13.2721201640586	11.5360419337406	7.06696090370973	8.50702423251037	5.02411385336561	6.8390437503259	3.53278932260661	5.22286398936649	2.43503816588982	3.83551045648017	-2.9	386345.817124585	15.9753584078259	6.30600098038373	2.82064676953313	138.214949503652	0	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	36.3982024107697	24.2751213122187	23.2225393846088	10.412184193134	18.419587193178	32.909415921674	0	9.45250250635831	0	4.89548347551778	0	72.4336187862985	0	0	5.4800965981212	0	0	0	23.5046356466948	14.8178283374794	0	5.563451491697	71.7656507701192	0	16.9789450389149	0	88.4	15.9304708827591	13.2123341684008	0	4.89548347551778	11.0801522093133	11.4622443212987	33.8581003217285	42.4645694792313	0	0	5.20725302477729	26.9386961451247	0	11.3651774475541	9.2899130473359	2.50067141092867	-0.6981243514649	15.0515538089199	4.05813877865961	0	-3.75602628705803	0	24	2	6	0	0	0	2	1	3	5	2	7	4	0	0	0	3	2.3969	89.927	5.32330639037513
CHEMBL1222614	O=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	12.3070334100123	0.067630032372096	12.3070334100123	0.067630032372096	0.742145292553914	375.299	355.139	374.09526862	130	0	0.246160999377736	-0.33659415834152	0.33659415834152	0.246160999377736	0.96	1.68	2.36	35.498262104384	10.1574262086035	2.1928861450775	-2.3386725131015	2.23086443266225	-2.47323539820088	6.41508412546064	-0.127232331001214	1.50019329687122	753.546399747185	17.6480536021256	13.8676410253112	15.3794989173481	12.1141935407296	8.29978871342711	9.05571765944556	6.09391175396694	6.90831200744815	4.29208975245004	5.03111903118806	2.85962953247426	3.18031791651891	-1.81	567011.579374268	17.9952969720714	8.52355983171652	5.08172184141302	158.000321949234	4.89990973085048	0	0	5.90717972935151	0	0	9.6944469149223	0	0	0	59.6000821912347	29.3356572271511	38.7998021363968	10.0452666274827	4.79453718407182	35.1850796166504	0	9.79981946170096	0	6.54475640591258	26.1790256236503	75.7791262654034	0	0	0	0	0	23.201879780465	41.8860248147028	11.3392935899844	0	11.126902983394	54.6069566545268	10.0452666274827	6.07602010683388	0	23.55	0	4.79453718407182	0	5.90717972935151	10.0452666274827	43.8506850129569	0	6.07602010683388	59.5068663853772	4.89990973085048	23.201879780465	0	12.025763833796	16.5243318828994	1.15746805891347	2.17338242876108	0.067630032372096	15.5910594201138	3.52220092564557	3.99371897305414	0	0.25	25	0	3	0	1	1	2	0	2	2	0	5	4	0	1	1	3	4.351	103.795	4.89279003035213
CHEMBL1222683	O=C(/C=C/c1ccccc1)NNC(=O)c1ccccc1O	11.7342736242033	-0.588369341563786	11.7342736242033	0.087813857151881	0.593732180293351	282.299	268.187	282.100442308	106	0	0.272946868680142	-0.507120572326241	0.507120572326241	0.272946868680142	0.904761904761905	1.57142857142857	2.28571428571429	16.2569253737507	10.1713387697818	2.0937673469745	-2.05967435589104	2.14033320915644	-2.40287036220037	5.99005055316356	-0.116694447658947	1.88423814336479	666.232123411158	15.0791395013733	11.1145631375136	11.1145631375136	10.1647037979465	6.28057256244939	6.28057256244939	4.20454090963323	4.20454090963323	2.6746372098199	2.6746372098199	1.62907741165379	1.62907741165379	-3.08	63558.3540123944	14.3316587478601	6.90542494892162	4.20740992021505	121.445801090698	5.10652739484071	5.74951183328391	0	0	11.814359458703	0	20.4406571623644	0	0	0	42.4645694792313	23.7722057354541	6.07602010683388	5.563451491697	14.6956017629844	17.8903795655369	0	10.8515827942208	0	0	0	71.8002267063824	0	5.74951183328391	10.8515827942208	0	5.74951183328391	0	16.9208868535437	4.79453718407182	0	15.9214401674658	60.6733237229884	0	6.07602010683388	0	78.43	11.814359458703	14.6956017629844	0	11.3129633249809	0	5.563451491697	18.2087542437571	18.2087542437571	30.331835342308	10.8515827942208	0	0	0	23.296199487141	9.51068113543534	5.43060233532501	-1.20716507565173	15.3705326153568	2.93248283572688	0	0	0	21	3	5	0	0	0	2	0	2	3	3	5	3	0	0	0	2	1.8666	79.1917	4.38827669199266
CHEMBL4440874	O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cc(Cl)cc(Cl)c3)ncnc2s1	12.2412601898095	-0.21805503585987	12.2412601898095	0.21805503585987	0.352209389400031	441.343	427.231	440.026537428	144	0	0.248485414626886	-0.33950203680668	0.33950203680668	0.248485414626886	1	1.75862068965517	2.51724137931034	35.4968367596033	10.1875305266976	2.10731004134204	-2.06872497843971	2.33555698616307	-2.05473349121657	7.22191386960547	-0.111373558874905	1.53971160876251	1187.76814216011	20.2169677028779	14.8950559482216	17.2234104211862	14.0636832835128	8.58471656550373	10.1571420924499	6.06814517328931	7.97166561615964	3.92784017157454	5.32277398136013	2.67863507324462	4.10678412139689	-2.93	5288914.79185892	19.3891886208976	8.6110697847671	4.92123798683052	180.579917527694	10.6335772080127	16.9755792722201	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	64.8705010007078	35.9049398723773	21.8086730090001	10.3873061911527	4.79453718407182	73.244817157877	0	9.96795704189442	0	0	10.6335772080127	82.6093619169326	0	0	10.6335772080127	16.5063310292065	0	34.5386656583998	15.8751367712459	4.79453718407182	0	5.563451491697	67.0006437977529	10.0452666274827	16.2926407409192	0	66.91	0	4.79453718407182	0	5.90717972935151	26.5515976566891	15.7800721257824	23.7401260595332	24.2751213122187	36.3982024107697	20.6015342499071	23.201879780465	0	13.4910064571155	21.5770286672978	8.57599207410954	1.66815399225656	0.3837134464795	16.6323930860682	4.72726783222846	0	0	0	29	2	5	0	0	0	2	2	4	5	2	8	5	0	0	0	4	6.3936	121.2654	6.4089353929735
CHEMBL4468975	O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2s1	12.2378524723867	-0.215406836696519	12.2378524723867	0.215406836696519	0.352209389400031	441.343	427.231	440.026537428	144	0	0.248485414626886	-0.339543669650705	0.339543669650705	0.248485414626886	1	1.82758620689655	2.62068965517241	35.4982631642059	10.1875308122908	2.10739671513647	-2.06791039805708	2.33697147885104	-2.05472627007601	7.22191423358609	-0.11137355020541	1.53049163225098	1208.01814216011	20.2169677028779	14.8950559482216	17.2234104211862	14.0805200359184	8.59069962964743	10.1631251565936	6.03890951955793	7.88395865496551	3.98488577509631	5.68241308314793	2.62651838135613	3.82671613090506	-2.93	5715814.97272749	19.3891886208976	8.6110697847671	4.73752317805456	180.579917527694	10.6335772080127	16.9755792722201	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	64.8705010007078	35.9049398723773	11.7634063815174	20.4325728186353	4.79453718407182	73.244817157877	0	9.96795704189442	0	0	10.6335772080127	82.6093619169326	0	0	10.6335772080127	16.5063310292065	0	34.5386656583998	15.8751367712459	4.79453718407182	0	5.563451491697	67.0006437977529	10.0452666274827	16.2926407409192	0	66.91	0	4.79453718407182	0	5.90717972935151	20.8642113820055	21.4674584004659	23.7401260595332	18.2087542437571	42.4645694792313	20.6015342499071	23.201879780465	0	13.4164087571617	21.584413970787	8.49021571317298	1.70828604003512	0.400302184821485	16.7202253497083	4.7357035398689	0	0	0	29	2	5	0	0	0	2	2	4	5	2	8	5	0	0	0	4	6.3936	121.2654	6.31875876262441
CHEMBL4438088	O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1	13.357075401137	-0.491536519158011	13.357075401137	0.017383592179092	0.392468481588693	424.888	410.776	424.056087968	144	0	0.248485414626886	-0.339542194295149	0.339542194295149	0.248485414626886	1.10344827586207	1.93103448275862	2.72413793103448	35.4956924827753	10.1875263652838	2.10895132317004	-2.0644874954365	2.33130296660944	-2.05474204499802	7.2219057006696	-0.111374035846844	1.53049163225098	1210.01814216011	20.2169677028779	14.8950559482216	16.4674814751678	14.0805200359184	8.59069962964743	9.78516068358439	6.03890951955793	7.4767585282249	3.98488577509631	5.23303026607448	2.62651838135613	3.70916757951119	-3.29	5715814.97272749	19.045009009855	8.38172964816777	4.58691805345494	174.442186703738	10.6335772080127	22.792800113266	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	53.2695611104753	35.9049398723773	11.7634063815174	15.409939504894	9.18495223174664	61.6438772676445	0	9.96795704189442	0	0	10.6335772080127	83.4039494442371	0	0	10.6335772080127	20.8967460768813	0	22.9377257681672	15.8751367712459	4.79453718407182	5.8172208410459	5.563451491697	67.0006437977529	5.02263331374133	16.2926407409192	0	66.91	5.8172208410459	9.18495223174664	0	10.9298130430928	21.336727448827	10.9496757061618	35.8728601964564	18.2087542437571	30.331835342308	20.6015342499071	11.6009398902325	13.357075401137	7.16862765116628	21.413739042215	7.33761419794674	1.53544653386229	-0.197605586541111	15.6847070854249	4.6448401192334	0	0	0	29	2	5	0	0	0	2	2	4	5	2	8	5	0	0	0	4	5.8793	116.2134	6.15490195998574
CHEMBL4516479	O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2s1	14.1895047468426	-0.559505637825963	14.1895047468426	0.017383592179092	0.392468481588693	424.888	410.776	424.056087968	144	0	0.248485414626886	-0.337153068494498	0.337153068494498	0.248485414626886	1.10344827586207	1.93103448275862	2.75862068965517	35.495692482801	10.187518225592	2.12600548101941	-2.0755903458162	2.33705571136941	-2.05489343286228	7.22190640282395	-0.111373995662565	1.55021791932602	1210.01814216011	20.2169677028779	14.8950559482216	16.4674814751678	14.097356788324	8.59668269379114	9.79114374772809	6.01139998116063	7.4492489898276	4.00721201533918	5.25761789200341	2.64381237377547	3.72045827013227	-3.29	5875526.8402495	19.045009009855	8.38172964816777	4.41770497317268	174.442186703738	10.6335772080127	16.9755792722201	5.8172208410459	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	59.3359281789369	29.8385728039157	6.07602010683388	21.0973257795776	9.18495223174664	61.6438772676445	0	9.96795704189442	0	0	10.6335772080127	83.4039494442371	0	0	10.6335772080127	20.8967460768813	0	22.9377257681672	15.8751367712459	4.79453718407182	5.8172208410459	5.563451491697	67.0006437977529	5.02263331374133	16.2926407409192	0	66.91	5.8172208410459	9.18495223174664	0	16.6171993177764	21.0355653886083	5.563451491697	29.8064931279948	24.2751213122187	30.331835342308	20.6015342499071	11.6009398902325	14.1895047468426	7.13662764591726	21.2857280014511	7.04639950471816	1.13886310101512	-0.396073710239093	15.9662163022787	4.57717885246062	0	0	0	29	2	5	0	0	0	2	2	4	5	2	8	5	0	0	0	4	5.8793	116.2134	6.39794000867204
CHEMBL4550844	O=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2s1	12.2412601898095	-0.21805503585987	12.2412601898095	0.21805503585987	0.352209389400031	441.343	427.231	440.026537428	144	0	0.248485445969395	-0.338844123999894	0.338844123999894	0.248485445969395	1	1.75862068965517	2.51724137931034	35.4968367595423	10.1877362542368	2.10881081015137	-2.06713286672107	2.34369450452045	-2.05433919247886	7.23037892714288	-0.111373446227114	1.53971160876251	1187.76814216011	20.2169677028779	14.8950559482216	17.2234104211862	14.0636832835128	8.58471656550373	10.1571420924499	6.06368203056392	7.98875243283113	3.90962721983632	5.39250093981646	2.66691382107778	4.15165808112841	-2.93	5288914.79185892	19.3891886208976	8.6110697847671	4.92123798683052	180.579917527694	10.6335772080127	6.32732007476454	5.81786277783503	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	11.3367858779347	53.5337151227731	35.9049398723773	21.8086730090001	15.2177026107732	4.79453718407182	73.244817157877	0	9.96795704189442	0	0	10.6335772080127	82.6093619169326	0	0	10.6335772080127	16.5063310292065	0	34.5386656583998	15.8751367712459	4.79453718407182	0	5.563451491697	67.0006437977529	10.0452666274827	16.2926407409192	0	66.91	0	4.79453718407182	0	5.90717972935151	26.5515976566891	15.7800721257824	23.7401260595332	24.2751213122187	36.3982024107697	20.6015342499071	23.201879780465	0.811052708247874	13.5051035831058	20.8245620323682	7.79343190176491	2.39515766422325	0.391815298331352	16.6109145352858	4.72351783222846	0	0	0	29	2	5	0	0	0	2	2	4	5	2	8	5	0	0	0	4	6.3936	121.2654	6.65757731917779
CHEMBL4574374	O=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2s1	12.2378524723867	-0.215406836696519	12.2378524723867	0.215406836696519	0.352209389400031	441.343	427.231	440.026537428	144	0	0.248485445969395	-0.33888666048215	0.33888666048215	0.248485445969395	1	1.82758620689655	2.62068965517241	35.4982631641436	10.1877363635495	2.10888051083788	-2.06633221571643	2.34483201117898	-2.05433764217812	7.23037832930612	-0.111373437825908	1.53049163225098	1208.01814216011	20.2169677028779	14.8950559482216	17.2234104211862	14.0805200359184	8.59069962964743	10.1631251565936	6.03444637683254	7.90104547163699	3.96667282335808	5.75214004160425	2.61479712918929	3.87159009063658	-2.93	5715814.97272749	19.3891886208976	8.6110697847671	4.73752317805456	180.579917527694	10.6335772080127	6.32732007476454	5.81786277783503	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	11.3367858779347	53.5337151227731	35.9049398723773	11.7634063815174	25.2629692382559	4.79453718407182	73.244817157877	0	9.96795704189442	0	0	10.6335772080127	82.6093619169326	0	0	10.6335772080127	16.5063310292065	0	34.5386656583998	15.8751367712459	4.79453718407182	0	5.563451491697	67.0006437977529	10.0452666274827	16.2926407409192	0	66.91	0	4.79453718407182	0	5.90717972935151	20.8642113820055	21.4674584004659	23.7401260595332	18.2087542437571	42.4645694792313	20.6015342499071	23.201879780465	0.820288346947799	13.4319756243407	20.8255256056427	7.69816926174882	2.44171144221654	0.408404036673337	16.6975276981168	4.7319535398689	0	0	0	29	2	5	0	0	0	2	2	4	5	2	8	5	0	0	0	4	6.3936	121.2654	6.58502665202918
CHEMBL4437608	O=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2s1	13.357466347639	-0.490989965660068	13.357466347639	0.018180786056643	0.392468481588693	424.888	410.776	424.056087968	144	0	0.248485445969395	-0.338885117997205	0.338885117997205	0.248485445969395	1.10344827586207	1.93103448275862	2.72413793103448	35.4956924827448	10.1877357670415	2.11043279413767	-2.06288091999139	2.33970557447588	-2.05433973368791	7.23036870730347	-0.1113739239072	1.53049163225098	1210.01814216011	20.2169677028779	14.8950559482216	16.4674814751678	14.0805200359184	8.59069962964743	9.78516068358439	6.03444637683254	7.49384534489639	3.96667282335808	5.3027572245308	2.61479712918929	3.75404153924271	-3.29	5715814.97272749	19.045009009855	8.38172964816777	4.58691805345494	174.442186703738	10.6335772080127	12.1445409158104	5.81786277783503	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	11.3367858779347	41.9327752325406	35.9049398723773	11.7634063815174	20.2403359245146	9.18495223174664	61.6438772676445	0	9.96795704189442	0	0	10.6335772080127	83.4039494442371	0	0	10.6335772080127	20.8967460768813	0	22.9377257681672	15.8751367712459	4.79453718407182	5.8172208410459	5.563451491697	67.0006437977529	5.02263331374133	16.2926407409192	0	66.91	5.8172208410459	9.18495223174664	0	10.9298130430928	22.0230317468227	10.2633714081661	35.8728601964564	18.2087542437571	30.331835342308	20.6015342499071	11.6009398902325	14.1169908056979	7.17468148679518	20.7028616510075	6.60578508191353	2.2208609621068	-0.188957181191316	15.6711315188814	4.6410901192334	0	0	0	29	2	5	0	0	0	2	2	4	5	2	8	5	0	0	0	4	5.8793	116.2134	6.69897000433602
CHEMBL4226567	O=C(/C=C/c1ccccc1)c1nccc2c1[nH]c1ccccc12	12.5394827097506	-0.105547052154195	12.5394827097506	0.105547052154195	0.443160200869603	298.345	284.233	298.110613068	110	0	0.205838456922491	-0.352625128646616	0.352625128646616	0.205838456922491	0.91304347826087	1.69565217391304	2.56521739130435	16.1383073921936	10.1056573040739	2.12482542688811	-1.97749740113155	2.2623392388633	-1.987311503466	6.17255046237524	0.104002067759606	1.79163929936681	1029.33224501289	15.6480536021256	12.361015385429	12.361015385429	11.3264998404949	7.45665577489276	7.45665577489276	5.36097073033516	5.36097073033516	3.88800711370174	3.88800711370174	2.77623626356266	2.77623626356266	-3.2	407825.032170168	13.4620498614958	5.53668947055324	2.42261669953978	132.847380202042	4.98397852094721	5.69392799484846	0	5.78324494636494	0	0	9.77851570501903	0	0	0	54.6069566545268	23.7722057354541	22.4859927181589	5.51670071761626	4.79453718407182	33.6651149173609	0	9.96795704189442	0	0	0	84.1939138496085	0	0	0	0	0	0	15.7512019882594	0	0	16.0519166706173	72.9365343630631	0	27.881869970996	0	45.75	0	4.79453718407182	0	5.78324494636494	5.69392799484846	27.3693013558591	0	12.272863678447	66.73969079145	9.96795704189442	0	0	0	20.1302440791131	2.12319451558809	3.23940147367997	-0.105547052154195	19.7096136353225	5.06976001511716	0	0	0	23	1	3	0	0	0	2	2	4	2	1	3	3	0	0	0	4	4.6122	93.4062	4.0314236648245
CHEMBL3770893	O=C(/C=C/c1ccccc1)n1c(-c2ccc(Cl)cc2)nc2ccccc21	12.964272154335	-0.145830498866213	12.964272154335	0.145830498866213	0.439473169416613	358.828	343.708	358.08729078	126	0	0.25633789297614	-0.268940169774756	0.268940169774756	0.25633789297614	0.884615384615385	1.57692307692308	2.34615384615385	35.4956916419974	10.1698146351683	2.15887154070603	-2.05456884273084	2.2578966014905	-2.08602093023921	6.30186151673139	0.097580328169392	1.81974558329064	1096.16738315081	17.9325106525018	13.8408939923174	14.5968229383359	12.7203466906123	8.2312250497679	8.60918952277713	5.84868235681094	6.28511813728292	4.10153120162002	4.3535075169595	2.84787898167617	2.97386713934592	-3.17	1596309.61054979	16.3066432714933	6.98278769439822	3.17025706423092	155.736047589847	0	5.82440449799993	0	0	5.90717972935151	0	9.36163683186318	4.98397852094721	0	0	54.0655093694638	48.0376740093005	16.6621049122722	11.0334014352325	4.79453718407182	34.6175411616504	0	9.55107816873857	0	0	0	95.5248768022732	0	11.3878559896969	0	0	0	11.6009398902325	15.4582578980901	0	0	10.3579886757688	84.9387919968348	5.02263331374133	28.4972775317633	0	34.89	0	4.79453718407182	0	5.90717972935151	10.8470378117413	22.1603044186265	0	22.7758538915484	72.8060578599116	4.98397852094721	11.6009398902325	1.63691609977324	5.9924037816259	17.6180819930853	0.645102848082161	3.36522934370157	0.456556857310826	24.6829115798504	3.38057527434842	0	0	0	26	0	3	0	0	0	3	1	4	3	0	4	3	0	0	0	4	5.7103	106.2815	5.71896663275227
CHEMBL504452	O=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br	11.8080678382464	-0.044901738473167	11.8080678382464	0.044901738473167	0.627886501931194	392.09	379.994	389.925489204	100	0	0.17817924205661	-0.289964757924798	0.289964757924798	0.17817924205661	0.75	1.15	1.55	79.9197615470842	10.1427418587401	1.96160316560471	-1.96444613631803	2.18135447014423	-1.85339647681958	9.10477129211119	-0.109840261697673	2.06592291667508	614.695151129295	14.3720327201867	10.5923804667578	13.7643735449872	9.66470379794645	6.05815636166633	7.64415290078103	4.1120614831734	5.82073528152244	2.66476148226529	4.10910252409521	1.61990252841189	2.45379321771402	-1.45	37253.7383044427	14.9487415048306	7.3636189735793	4.28781812434875	134.830619144502	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	68.2580902066684	47.5637175476527	8.94543903166483	0	4.79453718407182	49.7951729559314	0	0	0	0	0	80.7553187764195	0	0	0	0	0	31.8598877958987	5.78324494636494	4.79453718407182	0	11.126902983394	69.6284157930255	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	20.0723420150588	0	24.3040804273355	48.5309365476929	31.8598877958987	0	1.94228409290458	6.88971530935862	11.8080678382464	0	1.96322530864198	-0.044901738473167	15.5443220105612	6.73062051209373	0	0	0	20	0	1	0	0	0	2	0	2	1	0	3	4	0	0	0	2	5.5073	91.359	4.81247927916354
CHEMBL2299361	O=C(/C=C/c1ccccc1Br)c1ccc[nH]1	11.6570431783825	-0.027080498866213	11.6570431783825	0.027080498866213	0.672934909297134	276.133	266.053	274.99457604	80	0	0.201495656883532	-0.358524487764216	0.358524487764216	0.201495656883532	1.1875	2	2.6875	79.9187310650851	10.1553108313589	2.00852511173513	-1.95754786989472	2.16866447567539	-1.92865700295443	9.10326334040431	0.10390702488899	2.16428382370618	514.488680993297	11.380468888624	8.48236518617972	10.0683617252944	7.7708569478291	4.87515718930542	5.66815545886278	3.30289317312217	4.15723007229669	2.18289995470185	2.90507047561681	1.34911128354354	1.76605662819461	-1.61	7505.83147178059	10.8929298874699	4.94411698461655	2.49340802426611	102.131950763266	4.98397852094721	0	0	5.78324494636494	0	0	4.79453718407182	0	0	0	34.1290451033342	35.9145929107496	10.6695630874455	5.69392799484846	4.79453718407182	27.7892089511482	0	4.98397852094721	0	0	0	64.4011650915945	0	0	0	0	0	15.9299438979493	10.7672234673121	0	0	16.0519166706173	53.143785605049	0	6.07602010683388	0	32.86	0	4.79453718407182	0	5.78324494636494	5.69392799484846	10.0361710075294	0	30.4816179222041	24.2654682738464	20.9139224188966	0	0.977347883597884	3.42477229780801	14.5323308374276	0	1.58862008692366	-0.027080498866213	11.324752968317	5.09592309145881	0	0	0	16	1	2	0	0	0	1	1	2	1	1	3	3	0	0	0	2	3.6733	68.2992	4.35654732351381
CHEMBL476424	O=C(/C=C/c1ccccc1C(F)(F)F)/C=C/c1ccccc1C(F)(F)F	12.8590441450269	-4.57790790873155	12.8590441450269	0.210702160493827	0.475117396855537	370.292	358.196	370.079234324	136	0	0.416485545804047	-0.289964765724762	0.416485545804047	0.289964765724762	0.653846153846154	1	1.34615384615385	19.4170209333286	10.0492598003641	2.326112462657	-2.09260336552308	2.32990686061013	-2.06799128562672	6.04178550365316	-0.138106682021361	2.20973515819581	774.093229761728	19.3720327201867	13.1042383587947	13.1042383587947	12.0873535287568	7.31408530768478	7.31408530768478	5.23905462911287	5.23905462911287	3.38669742573194	3.38669742573194	2.20037585738702	2.20037585738702	-2.83	369686.993150258	19.4941417288141	7.59469594744628	5.08125418289386	144.81862057957	0	0	5.78324494636494	0	0	12.352597034887	4.79453718407182	0	26.3424902860489	0	48.5502426244374	35.411677333985	0	11.126902983394	31.1370274701207	17.9352851600327	0	0	0	12.352597034887	0	82.9367827281486	0	0	0	26.3424902860489	0	0	5.78324494636494	17.1471342189588	0	22.253805966788	60.6829767613606	0	12.1520402136678	0	17.07	29.2627449646459	31.1370274701207	0	11.126902983394	0	36.4368145642587	36.3982024107697	0	0	0	0	77.1542648701615	0	11.7755423280423	0	-2.23539203708215	-0.737078609221465	9.33253704145104	-5.45654026001789	0	0	0.105263157894737	26	0	1	0	0	0	2	0	2	1	0	7	4	0	0	0	2	6.0199	85.963	6.45593195564972
CHEMBL2375418	O=C(/C=C/c1ccccc1C(F)(F)F)c1ccccc1O	12.8010555557291	-4.48723537100025	12.8010555557291	0.040036848072563	0.675909676653786	292.256	281.168	292.071114252	108	0	0.416485545815763	-0.507185303375188	0.507185303375188	0.416485545815763	1	1.61904761904762	2.28571428571429	19.413179984988	10.0428933969516	2.31758872907072	-2.09043440133852	2.32038691743381	-2.06605138722195	6.08113656471276	-0.13726775832876	2.3085900775091	687.916598781248	15.4578191578136	10.7628579968878	10.7628579968878	9.89286541575724	6.06006179339796	6.06006179339796	4.29974267957035	4.29974267957035	2.84996605867057	2.84996605867057	1.83774411907372	1.83774411907372	-2.56	44469.8019579562	14.8409382038646	5.8276159447382	3.50521601303619	118.711024811982	5.10652739484071	5.74951183328391	5.78324494636494	0	0	6.17629851744348	4.79453718407182	0	13.1712451430245	0	36.4078554491419	29.8385728039157	0	11.126902983394	23.072309721937	11.8592650531988	0	0	0	6.17629851744348	0	71.2973111296178	0	5.74951183328391	0	13.1712451430245	5.74951183328391	0	10.8897723412056	6.17629851744348	0	21.4848916591628	54.6069566545268	0	6.07602010683388	0	37.3	17.5229949555054	23.072309721937	0	16.8764148166779	0	18.2184072821294	30.331835342308	12.1327341369232	0	0	0	38.4031666671872	0	11.8717526455026	9.5272548185941	-0.876533026790963	-0.776542514382295	10.8131136327414	-2.37887888951877	0	0	0.0625	21	1	2	0	0	0	2	0	2	2	1	5	3	0	0	0	2	4.3071	72.9153	4.47495759131906
CHEMBL2375421	O=C(/C=C/c1ccccc1Cl)c1ccccc1O	11.8602376228269	-0.256463214915596	11.8602376228269	0.021936465944402	0.668750637360351	258.704	247.616	258.044757272	90	0	0.189070965594421	-0.507185303375145	0.507185303375145	0.189070965594421	1.05555555555556	1.72222222222222	2.44444444444444	35.4956914693199	10.084113691637	2.06081882697594	-1.99408930384461	2.19071231147268	-1.93660241044816	6.31738958960148	0.104054062600154	2.22904975067208	602.947526191678	12.9578191578136	9.50692905086931	10.2628579968878	8.68154055035206	5.43209732038874	5.81006179339796	3.73624610660061	4.14344623334122	2.48899808693724	2.83320413484298	1.54750745458615	1.74623490900122	-2.06	14054.3943358316	12.3983159676001	5.51682639750868	2.78698269995019	110.152742715688	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	4.79453718407182	0	0	0	41.9327752325406	35.9145929107496	5.02263331374133	5.563451491697	9.90106457891253	23.4602049434313	0	0	0	0	0	70.7564929516621	0	5.74951183328391	0	0	5.74951183328391	11.6009398902325	10.8897723412056	0	0	15.9214401674658	54.6069566545268	5.02263331374133	6.07602010683388	0	37.3	0	9.90106457891253	0	17.0962082713458	5.02263331374133	5.563451491697	12.1423871752955	30.3414883806803	18.1991012053848	0	11.6009398902325	0	5.97304647476274	11.8602376228269	10.1341858080681	1.04513070042832	-0.278399680859998	13.6751509266258	3.03509259259259	0	0	0	18	1	2	0	0	0	2	0	2	2	1	3	3	0	0	0	2	3.9417	72.9233	4.69680199798606
CHEMBL2299355	O=C(/C=C/c1ccccc1Cl)c1ccco1	11.5667654006047	-0.176000251952633	11.5667654006047	0.176000251952633	0.594769114001902	232.666	223.594	232.029107208	80	0	0.220504641534992	-0.460888894863321	0.460888894863321	0.220504641534992	1.1875	2	2.6875	35.4956913688689	10.1564896233971	2.0337607372585	-1.95026813353049	2.16249731723218	-1.8975987089835	6.31714239212112	0.101795768721646	2.16428382370618	512.488680993297	11.380468888624	8.39061347664359	9.14654242266204	7.7708569478291	4.77630846033806	5.15427293334728	3.19639846836012	3.60359859510073	2.08351566845972	2.42772171636545	1.27662277299355	1.47535022740863	-1.8	7505.83147178059	10.7090027700831	4.81493971179296	2.40987654320988	98.1528382275688	4.41715093705335	0	5.76024741887444	5.78324494636494	0	0	4.79453718407182	0	0	0	29.8000410956173	35.9145929107496	5.02263331374133	6.26316299563906	9.21168812112517	23.4602049434313	0	0	0	0	0	65.0837177375554	0	0	0	0	0	11.6009398902325	5.78324494636494	0	0	16.1182360946433	53.154536450296	5.02263331374133	6.07602010683388	0	30.21	0	4.79453718407182	0	5.78324494636494	10.7828807326158	5.563451491697	12.3391831024729	24.2751213122187	18.1991012053848	0	16.0180908272859	4.98016841458806	5.94660914623051	11.5667654006047	0.6166619425548	0.809326656588562	0.146503054925675	10.6246378005935	4.587105361692	0	0	0	16	0	2	0	0	0	1	1	2	2	0	3	3	0	0	0	2	3.8291	63.5245	4.85387196432176
CHEMBL2375419	O=C(/C=C/c1ccccc1F)c1ccccc1O	13.3098373330814	-0.38996887335181	13.3098373330814	0.082700354833291	0.660992200957832	242.249	231.161	242.074307812	90	0	0.189071824809393	-0.507185303375092	0.507185303375092	0.189071824809393	1.05555555555556	1.72222222222222	2.44444444444444	19.1421876422782	10.0820770980077	2.06303320521627	-1.99015179900874	2.17076964770792	-1.94009726802104	6.0803534392107	0.104053709350186	2.22904975067208	602.947526191678	12.9578191578136	9.50692905086931	9.50692905086931	8.68154055035206	5.43209732038874	5.43209732038874	3.73624610660061	3.73624610660061	2.48899808693724	2.48899808693724	1.54750745458615	1.54750745458615	-2.42	14054.3943358316	12.0479581107646	5.27362432245628	2.63109544813253	104.015011891733	5.10652739484071	11.5667326743298	5.78324494636494	0	0	0	4.79453718407182	4.39041504767482	0	0	30.331835342308	30.3511414190526	5.563451491697	5.563451491697	14.2914796265873	11.8592650531988	0	0	0	0	0	71.5510804789667	0	5.74951183328391	0	4.39041504767482	5.74951183328391	0	10.8897723412056	0	5.8172208410459	15.9214401674658	54.6069566545268	0	6.07602010683388	0	37.3	0	14.2914796265873	0	22.9134291123917	5.563451491697	0	30.3511414190526	30.331835342308	0	0	0	13.3098373330814	0	11.7808725434618	9.50392148526077	0.533666855631141	-0.837157134458721	12.4057107688755	2.63648148148148	0	0	0	18	1	2	0	0	0	2	0	2	2	1	3	3	0	0	0	2	3.4274	67.8713	4.66554815894894
CHEMBL3317613	O=C(/C=C/c1ccccc1Oc1ncnc2ccc(Cl)cc12)/C=C/c1c(Cl)cccc1Cl	12.3583343683867	-0.226798908829933	12.3583343683867	0.226798908829933	0.265002784147359	481.766	466.646	480.01991076	158	0	0.2297576755679	-0.437622914798257	0.437622914798257	0.2297576755679	0.84375	1.59375	2.40625	35.4979127502688	10.1264885385065	2.09120980622809	-2.09571954052238	2.30813253971992	-1.93260378853547	6.36867993292978	-0.109841302659979	1.56745407286288	1346.40958953637	22.5014247532541	16.5050712287997	18.7728580668551	15.508040390847	9.52369880200834	10.657592221036	6.68455008067171	7.93538611462491	4.52759510187934	5.42186864674717	2.964705563469	3.66024142655741	-3.18	19099984.5003586	22.0296641976928	9.9616428767278	5.16798457849668	199.296922543063	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	59.068287944544	60.7022828381052	26.194802924618	10.9029249320811	9.53140013787187	63.6410297628113	0	9.96795704189442	0	0	0	105.337833897666	0	11.6295001697193	4.73686295380005	0	11.6295001697193	34.8028196706975	15.7512019882594	4.79453718407182	0	11.126902983394	79.1430309730484	15.067899941224	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	48.7272280264183	0	18.4793602884323	54.616609692899	18.1991012053848	9.96795704189442	39.5396826244976	6.04561087690101	18.3897199496347	20.8277935607068	2.19320436441134	2.01426400716953	0.683003939495157	17.7981286128006	7.5482746888809	0	0	0	32	0	4	0	0	0	3	1	4	4	0	7	6	0	0	0	4	7.678	130.601	5.09799710864927
CHEMBL3317614	O=C(/C=C/c1ccccc1Oc1ncnc2ccc(Cl)cc12)/C=C/c1cccc(Cl)c1Cl	12.342059803005	-0.212858369651299	12.342059803005	0.212858369651299	0.265002784147359	481.766	466.646	480.01991076	158	0	0.2297576755679	-0.437622914798257	0.437622914798257	0.2297576755679	0.84375	1.59375	2.4375	35.498987795233	10.1271066031569	2.09070703939182	-2.09568349983796	2.30846118219673	-1.93247388414721	6.42501146548044	-0.109841551985884	1.55910712523416	1366.65958953637	22.5014247532541	16.5050712287997	18.7728580668551	15.508040390847	9.52369880200834	10.657592221036	6.69226135317528	7.9138617333971	4.52224309557018	5.59086059534824	2.950416022137	3.49334952445781	-3.18	19499760.7660151	22.0296641976928	9.9616428767278	5.16798457849668	199.296922543063	4.73686295380005	12.0768319080484	5.78324494636494	5.87998833643537	0	0	4.79453718407182	9.96795704189442	0	0	65.1346550130056	60.1993672613406	10.5860848054383	20.9481915595637	9.53140013787187	63.6410297628113	0	9.96795704189442	0	0	0	105.337833897666	0	11.6295001697193	4.73686295380005	0	11.6295001697193	34.8028196706975	15.7512019882594	4.79453718407182	0	11.126902983394	79.1430309730484	15.067899941224	23.0549651457488	0	52.08	0	4.79453718407182	0	5.78324494636494	48.7272280264183	0	18.4793602884323	54.616609692899	18.1991012053848	9.96795704189442	39.5396826244976	6.04583904239433	18.2752506505302	20.8124610498535	2.08171689862808	2.09277139788362	0.702476144121929	17.8775249354201	7.6119598811683	0	0	0	32	0	4	0	0	0	3	1	4	4	0	7	6	0	0	0	4	7.678	130.601	5.0783135245164
CHEMBL3763988	O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6218996520373	-0.549691330487599	13.6218996520373	0.049793672884349	0.157978380257151	549.946	528.778	549.121524672	198	0	0.276082598915128	-0.485667738545787	0.485667738545787	0.276082598915128	1.20512820512821	2.05128205128205	2.82051282051282	35.495692723298	10.1323198110087	2.20763643969586	-2.17423801486708	2.34871315789437	-2.17623200768277	6.30589944355633	-0.384611970111512	1.48016926694831	1592.63971399731	27.3547959043826	20.2656850278624	21.0216139738809	18.8682137361531	11.8488967002048	12.226861173214	8.58363959298555	8.99083971972616	5.90614283059193	6.19578929225649	4.00930471525175	4.18984734548049	-4.61	813519064.419327	26.0152970822682	11.4176200003253	6.10836914931329	226.135826918897	20.1073031156128	29.8158819146777	0	5.90717972935151	5.68738627468356	0	14.9088554528374	14.3583720895692	0	0	23.7336740271557	36.4078554491419	35.7031863558315	39.9272467755817	23.5819891881644	57.3670862603847	0	9.96795704189442	0	12.5247880106743	23.8473411370385	93.5182677130027	0	5.74951183328391	15.3704401618127	27.2704366495605	5.74951183328391	11.6009398902325	40.1161781368377	9.53140013787187	15.9315391098115	11.984273114623	67.0006437977529	5.02263331374133	16.9789450389149	0	128.51	16.6477116192151	19.2992705005122	0	22.3774374678702	53.479657644519	0	42.7448285622788	30.331835342308	0	20.6015342499071	21.0746657978326	25.1523862935698	5.91783983278681	32.3015152269659	17.6733212267445	1.53457145900209	-0.312661427336663	13.6194142301838	4.41926041643193	0.972130519429644	0	0.148148148148148	39	2	10	0	1	1	3	1	4	8	2	12	8	0	1	1	5	5.8937	144.8428	5.11013827874181
CHEMBL255963	O=C(/C=C/c1cccs1)/C=C/c1cccs1	11.469089191232	0.015555555555556	11.469089191232	0.015555555555556	0.742064211127968	246.356	236.276	246.01730694	80	0	0.178235699516403	-0.289963739059779	0.289963739059779	0.178235699516403	0.9375	1.4375	1.8125	32.1346510141914	10.2627426741721	1.91375973224034	-1.8393045207402	2.11518268574783	-1.82591890667811	7.1070326864764	-0.109837748101649	1.94188192691118	443.789690846052	11.2173321818075	8.49824756328785	10.1312407251433	7.84333659290053	4.81582776405571	6.57513338656549	3.09987474801772	5.05841936434264	1.91009844677757	3.58519576218447	1.15628257191848	2.39230921725217	-1.45	8728.45025105418	11.0479270272226	5.5838433160432	3.29241522903034	102.376250474042	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	22.6735717558695	12.1327341369232	47.1969401051906	9.7542943874026	0	4.79453718407182	40.6088569159022	0	0	0	0	0	56.9319284158486	0	0	0	0	0	22.6735717558695	5.78324494636494	4.79453718407182	0	9.7542943874026	47.177634028446	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	9.7542943874026	0	34.8256119695372	47.177634028446	0	0	0	3.23938297850004	13.6595958784748	3.9834080792811	0	0.015555555555556	7.90423626858151	6.86448790627362	0	0	0	16	0	1	0	0	0	0	2	2	3	0	3	4	0	0	0	2	4.1053	71.713	4.98716277529483
CHEMBL2048744	O=C(/C=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)NO	12.875007558579	-3.75602628705803	12.875007558579	0.175355463172924	0.432826788031047	342.376	328.264	342.067427928	122	0	0.267670957698186	-0.288367658249929	0.288367658249929	0.267670957698186	1.04166666666667	1.70833333333333	2.41666666666667	32.2333250544844	10.1478946289027	2.19640148475855	-2.06542944182057	2.26271218154046	-2.1431609922713	7.89723574486212	-0.123629234852508	2.19665964357829	1021.18497839519	17.1564897705629	12.4556235831309	13.2721201640586	11.5360419337406	7.06696090370973	8.50702423251037	5.02489246943174	6.83982236639204	3.53330201622328	5.22119197685348	2.41577196424956	3.8144604497547	-2.9	378077.864001271	15.9753584078259	6.30600098038373	2.82064676953313	138.214949503652	0	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	36.3982024107697	24.2751213122187	23.2225393846088	10.412184193134	18.419587193178	32.909415921674	0	9.45250250635831	0	4.89548347551778	0	72.4336187862985	0	0	5.4800965981212	0	0	0	23.5046356466948	14.8178283374794	0	5.563451491697	71.7656507701192	0	16.9789450389149	0	88.4	15.9304708827591	13.2123341684008	0	4.89548347551778	16.4663764237781	6.07602010683388	33.8581003217285	42.4645694792313	0	0	5.20725302477729	26.9386961451247	0	11.3487808426158	9.23694992690254	2.55011215481882	-0.696529963709797	15.099938005191	4.02807917611489	0	-3.75602628705803	0	24	2	6	0	0	0	2	1	3	5	2	7	4	0	0	0	3	2.3969	89.927	5.23882418684427
CHEMBL3805690	O=C(/C=C\Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	12.9674266537891	-0.163338284902438	12.9674266537891	0.163338284902438	0.272905141190608	434.326	417.19	433.074867524	148	0	0.190603664374037	-0.361543120138367	0.361543120138367	0.190603664374037	0.866666666666667	1.5	2.16666666666667	35.4967847542806	10.0538936928115	2.16676769202149	-2.01433633038039	2.25722809801369	-1.97163137002449	6.30499494734719	0.104259214219645	1.64970887216253	1181.62036380924	20.9240744840645	15.7962087345163	17.3080666265532	14.597356788324	9.24027785322085	9.9962067992393	6.52720775527015	7.40007931621412	4.44702139908734	4.95097402976631	2.93767813498258	3.18965445032207	-3.34	10360781.0175813	19.9540545785479	8.99092273160249	4.62043960810728	183.933059243071	5.31678860400633	5.69392799484846	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	53.5337151227731	48.5309365476929	39.7689229621306	11.2508377663806	4.79453718407182	34.6725110015135	0	9.78048474344623	0	0	5.31678860400633	112.944308577448	0	16.944765761229	5.31678860400633	5.68738627468356	0	23.201879780465	15.5637296898112	0	0	10.3579886757688	97.3355904582684	10.0452666274827	16.944765761229	0	46.92	0	4.79453718407182	0	5.78324494636494	21.3026461140281	16.9382240410641	6.07602010683388	41.3440696704252	54.5973036161545	10.4154704123074	23.201879780465	1.70598926286156	11.9157898276941	12.9674266537891	9.01449342161217	3.61099411572856	-0.163338284902438	24.1652325365995	4.83896802217299	0	0	0	30	1	4	0	0	0	3	1	4	4	1	6	6	0	0	0	4	6.65460000000001	122.5552	5.41005039867429
CHEMBL3805698	O=C(/C=C\Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	13.3641316044118	-0.346130653573003	13.3641316044118	0.224102173791327	0.302521587184753	417.871	400.735	417.104418064	148	0	0.19060366442823	-0.361543120138367	0.361543120138367	0.19060366442823	0.966666666666667	1.66666666666667	2.36666666666667	35.4956918718956	10.0524900761678	2.16763415622062	-2.01238993756015	2.24722419208498	-1.97253867694828	6.30169786615742	0.104258782103779	1.64970887216253	1183.62036380924	20.9240744840645	15.7962087345163	16.5521376805347	14.597356788324	9.24027785322085	9.61824232623007	6.52720775527015	6.96364353574213	4.44702139908734	4.69899771442682	2.93767813498258	3.06366629265232	-3.7	10360781.0175813	19.6092755885334	8.75856515545029	4.47423155581331	177.795328419115	5.31678860400633	11.5111488358944	5.78324494636494	0	0	0	4.79453718407182	9.07221798282	5.09868180830104	0	29.8000410956173	60.6636706846161	34.7462896483893	11.2508377663806	9.18495223174664	23.071571111281	0	9.78048474344623	0	0	5.31678860400633	113.738896104753	0	16.944765761229	5.31678860400633	10.0778013223584	0	11.6009398902325	15.5637296898112	0	5.8172208410459	10.3579886757688	97.3355904582684	5.02263331374133	16.944765761229	0	46.92	0	9.18495223174664	0	11.6004657874108	21.8434642919838	11.3747725493671	18.2087542437571	41.3440696704252	42.4645694792313	10.4154704123074	11.6009398902325	15.0093569783844	5.88179955963244	12.9194156798522	8.25961324538647	3.1930316426735	-0.57023282736433	22.5601558954214	4.69130427045831	0	0	0	30	1	4	0	0	0	3	1	4	4	1	6	6	0	0	0	4	6.1403	117.5032	5.42021640338319
CHEMBL3806140	O=C(/C=C\Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1	12.9265530255312	-0.131946561546429	12.9265530255312	0.131946561546429	0.319180046078446	399.881	381.737	399.113839876	142	0	0.19060366431961	-0.361543120138367	0.361543120138367	0.19060366431961	0.896551724137931	1.55172413793103	2.24137931034483	35.4956917991674	10.0545839367428	2.16343758300327	-2.00868014439643	2.24136597946146	-1.9711297897632	6.30169580328123	0.104259252059414	1.63759905091826	1133.98643625411	20.0538309960614	15.4955945306967	16.2515234767151	14.2035099382067	9.14061201419327	9.5185764872025	6.38634013422378	6.82277591469576	4.37658879697315	4.62856511231264	2.92594237452607	3.05193053219581	-3.63	7331236.17531685	18.7203021468785	8.58701307918745	4.44654149582466	173.629793016189	5.31678860400633	5.69392799484846	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	60.1318764379254	36.3982024107697	34.7462896483893	11.2508377663806	4.79453718407182	23.071571111281	0	9.78048474344623	0	0	5.31678860400633	113.988042332168	0	16.944765761229	5.31678860400633	5.68738627468356	0	11.6009398902325	15.5637296898112	0	0	10.3579886757688	103.40195752673	5.02263331374133	16.944765761229	0	46.92	0	4.79453718407182	0	5.78324494636494	16.2800128002868	16.9382240410641	6.07602010683388	29.2113355335019	72.7964048215393	10.4154704123074	11.6009398902325	1.73217265288423	5.89550905037318	12.9265530255312	8.42096348245099	3.82232430431013	-0.131946561546429	26.7091997600013	4.90300206377317	0	0	0	29	1	4	0	0	0	3	1	4	4	1	5	6	0	0	0	4	6.0012	117.5452	5.2839966563652
CHEMBL3805375	O=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	13.3489406321895	-0.363414604190287	13.3489406321895	0.272113147728227	0.336646388315986	401.416	384.28	401.133968604	148	0	0.190603664428316	-0.3615417490562	0.3615417490562	0.190603664428316	0.866666666666667	1.5	2.16666666666667	19.1435197609135	10.0524833544838	2.16768755607696	-2.01120199513413	2.24646564172318	-1.97334241284571	6.08159431675985	0.104257995893	1.64970887216253	1181.62036380924	20.9240744840645	15.7962087345163	15.7962087345163	14.597356788324	9.24027785322085	9.24027785322085	6.52720775527015	6.52720775527015	4.44702139908734	4.44702139908734	2.93767813498258	2.93767813498258	-4.06	10360781.0175813	19.2648581890707	8.52803677811776	4.33001189060642	171.65759759516	5.31678860400633	17.3283696769402	5.78324494636494	0	0	0	4.79453718407182	13.4626330304948	5.09868180830104	0	18.1991012053848	60.6636706846161	29.723656334648	11.2508377663806	13.5753672794215	11.4706312210485	0	9.78048474344623	0	0	5.31678860400633	114.533483632057	0	16.944765761229	5.31678860400633	14.4682163700332	0	0	15.5637296898112	0	11.6344416820918	10.3579886757688	97.3355904582684	0	16.944765761229	0	46.92	0	13.5753672794215	0	17.4176866284567	22.508217252926	5.68738627468356	36.5414432705008	35.1441147806047	30.331835342308	10.4154704123074	0	27.9658071928639	0	12.8805267909633	7.48766410562542	2.91643027093809	-0.970831698577216	21.0347009469096	4.51903572461022	0	0	0	30	1	4	0	0	0	3	1	4	4	1	6	6	0	0	0	4	5.626	112.4512	5.10237290870956
CHEMBL3805637	O=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1	12.9971658780597	-0.308856478782664	12.9971658780597	0.179957535483329	0.353877004107174	383.426	365.282	383.143390416	142	0	0.190603664319696	-0.3615417490562	0.3615417490562	0.190603664319696	0.896551724137931	1.55172413793103	2.24137931034483	19.1421444673025	10.0545768316662	2.16349247094742	-2.00711858681323	2.24054103778705	-1.97196969876421	6.08155430118596	0.104258464746024	1.63759905091826	1133.98643625411	20.0538309960614	15.4955945306967	15.4955945306967	14.2035099382067	9.14061201419327	9.14061201419327	6.38634013422378	6.38634013422378	4.37658879697315	4.37658879697315	2.92594237452607	2.92594237452607	-3.99	7331236.17531685	18.3768806252064	8.35359655511332	4.2999018021951	167.492062192234	5.31678860400633	11.5111488358944	5.78324494636494	0	0	0	4.79453718407182	9.07221798282	5.09868180830104	0	48.5309365476929	36.3982024107697	29.723656334648	11.2508377663806	9.18495223174664	11.4706312210485	0	9.78048474344623	0	0	5.31678860400633	114.782629859473	0	16.944765761229	5.31678860400633	10.0778013223584	0	0	15.5637296898112	0	5.8172208410459	10.3579886757688	103.40195752673	0	16.944765761229	0	46.92	0	9.18495223174664	0	11.6004657874108	16.944765761229	11.2508377663806	18.2087542437571	29.2113355335019	60.6636706846161	10.4154704123074	0	14.7023323581045	0	12.8876641366423	7.6225668748139	3.54572293257473	-0.488814014265993	25.1664608608722	4.73073351792508	0	0	0	29	1	4	0	0	0	3	1	4	4	1	5	6	0	0	0	4	5.4869	112.4932	5.09799710864927
CHEMBL3805721	O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	12.9485377649002	-0.186657900814647	12.9485377649002	0.181980003958581	0.240382265892423	415.88	397.736	415.108754496	148	0	0.190603664374181	-0.507964315890281	0.507964315890281	0.190603664374181	0.966666666666667	1.66666666666667	2.36666666666667	35.4956918606623	10.0538804361671	2.16678195879275	-2.01472773408715	2.25727870435639	-1.97148002929298	6.30201581011604	0.104257878680239	1.64970887216253	1181.62036380924	20.9240744840645	15.865457857007	16.6213868030254	14.597356788324	9.27490241446621	9.65286688747544	6.56718875478132	7.0036245352533	4.47010443991758	4.72208075525707	2.9492196553977	3.07520781306745	-3.83	10360781.0175813	19.4848602596649	8.67510584589487	4.42192168631772	178.424026768385	10.423315998847	11.4434398281324	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	41.9327752325406	48.5309365476929	34.7462896483893	11.2508377663806	9.90106457891253	23.071571111281	0	9.78048474344623	0	0	5.31678860400633	107.921675263707	0	22.6942775945129	5.31678860400633	5.68738627468356	5.74951183328391	11.6009398902325	20.6702570846519	0	0	10.3579886757688	97.3355904582684	5.02263331374133	16.944765761229	0	67.15	0	9.90106457891253	0	11.5327567796488	16.2800128002868	16.9382240410641	6.07602010683388	53.4768038073484	42.4645694792313	10.4154704123074	11.6009398902325	1.69287197891094	6.01142082361725	12.9485377649002	17.6400548914745	3.47664487802851	-0.004677896856065	23.4242972758937	4.75529472847534	0	0	0	30	2	5	0	0	0	3	1	4	5	2	6	6	0	0	0	4	5.7068	119.21	5.35359627377693
CHEMBL3805533	O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	13.3567531321895	-0.354525715301398	13.3567531321895	0.164696053341297	0.26591987654664	399.425	381.281	399.138305036	148	0	0.190603664428374	-0.507964315890281	0.507964315890281	0.190603664428374	0.966666666666667	1.66666666666667	2.36666666666667	19.1421450496857	10.0524773090633	2.16764822871955	-2.01284699501892	2.24729065484585	-1.97239130760112	6.08161832623324	0.104257448256607	1.64970887216253	1181.62036380924	20.9240744840645	15.865457857007	15.865457857007	14.597356788324	9.27490241446621	9.27490241446621	6.56718875478132	6.56718875478132	4.47010443991758	4.47010443991758	2.9492196553977	2.9492196553977	-4.19	10360781.0175813	19.1405765996587	8.44524718544067	4.27842557704998	172.28629594443	10.423315998847	17.2606606691783	5.78324494636494	0	0	0	4.79453718407182	9.07221798282	5.09868180830104	0	18.1991012053848	60.6636706846161	29.723656334648	11.2508377663806	14.2914796265873	11.4706312210485	0	9.78048474344623	0	0	5.31678860400633	108.716262791011	0	22.6942775945129	5.31678860400633	10.0778013223584	5.74951183328391	0	20.6702570846519	0	5.8172208410459	10.3579886757688	97.3355904582684	0	16.944765761229	0	67.15	0	14.2914796265873	0	17.3499776206947	16.8208309782425	11.3747725493671	24.4087091335775	47.2768489175279	30.331835342308	10.4154704123074	0	14.9888612222116	0	12.9005267909633	16.8956627553723	3.05868240497344	-0.437251451663636	21.8192206347157	4.60763097676067	0	0	0	30	2	5	0	0	0	3	1	4	5	2	6	6	0	0	0	4	5.1925	114.158	5.58502665202918
CHEMBL3805856	O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1	12.9076641366423	-0.155266177458638	12.9076641366423	0.155266177458638	0.278490659331674	381.435	362.283	381.147726848	142	0	0.190603664319753	-0.507964315890281	0.507964315890281	0.190603664319753	0.896551724137931	1.55172413793103	2.24137931034483	16.2546903793444	10.0545704344523	2.16345253142836	-2.00930127544058	2.24144277849184	-1.97097610202917	6.08157826103513	0.104257916319039	1.63759905091826	1131.98643625411	20.0538309960614	15.5648436531874	15.5648436531874	14.2035099382067	9.17523657543864	9.17523657543864	6.42632113373495	6.42632113373495	4.3996718378034	4.3996718378034	2.93748389494119	2.93748389494119	-4.12	7331236.17531685	18.2529675654424	8.26977798099883	4.24745731356805	168.120760541503	10.423315998847	11.4434398281324	5.78324494636494	0	0	0	4.79453718407182	4.68180293514519	5.09868180830104	0	48.5309365476929	36.3982024107697	29.723656334648	11.2508377663806	9.90106457891253	11.4706312210485	0	9.78048474344623	0	0	5.31678860400633	108.965409018427	0	22.6942775945129	5.31678860400633	5.68738627468356	5.74951183328391	0	20.6702570846519	0	0	10.3579886757688	103.40195752673	0	16.944765761229	0	67.15	0	9.90106457891253	0	11.5327567796488	11.2573794865455	16.9382240410641	6.07602010683388	41.3440696704252	60.6636706846161	10.4154704123074	0	1.71905536893362	0	12.9076641366423	17.0368965430793	3.68797506661008	0.035877343758699	25.9598694375672	4.81932877007552	0	0	0	29	2	5	0	0	0	3	1	4	5	2	5	6	0	0	0	4	5.0534	114.2	5.44369749923271
CHEMBL243652	O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1	11.9438594796658	-0.45680707776938	11.9438594796658	0.101789611678005	0.915411556106013	353.201	344.129	351.962958628	102	0	0.262936701978943	-0.326047996499562	0.326047996499562	0.262936701978943	1.4	2.15	2.85	79.9187311314436	10.2268817085715	2.34284411061875	-2.07533056383361	2.30994007400478	-2.24436761632905	9.10299804049923	-0.115627401050122	1.61520702259715	670.351775421173	14.1125196961929	10.115558527225	12.5180516472674	9.63103029313524	5.79611912603805	7.4687702068503	4.1583413828152	6.24390313740137	2.7471025369499	4.41775133075025	1.8190908492571	3.11823081102258	-1.67	56792.8851155765	13.319405260811	5.37213361970007	2.61211838518519	126.632880082228	5.31678860400633	11.5772581047467	5.15643648182071	5.90717972935151	5.90717972935151	0	9.58907436814364	4.98397852094721	9.78048474344623	0	27.6918288473405	24.2654682738464	16.580927413442	0	9.58907436814364	45.193574580727	0	14.7644632643934	0	16.8271961347289	5.31678860400633	35.0655078644434	0	0	5.31678860400633	5.68738627468356	0	27.6918288473405	31.8287607530786	4.79453718407182	0	11.2153588069978	40.2219443462641	0	0	0	76.88	5.24993802998217	9.58907436814364	0	18.235181081629	10.8438227565043	4.47271951583241	22.7710079593008	12.1327341369232	12.1327341369232	31.3293928312039	0	2.176783609041	4.58899479150964	27.8327214583607	6.66896885673716	0.69861814478878	-0.405202191987906	7.25562573486185	1.43348959668881	0	0	0.166666666666667	20	1	6	0	1	1	1	1	2	6	1	8	3	0	0	0	3	2.1839	77.6822	4.56999996836249
CHEMBL243651	O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1	11.9326106275078	-0.473610918647295	11.9326106275078	0.080522250566894	0.939039233157217	308.75	299.678	308.013474208	102	0	0.262936701978943	-0.326047567328526	0.326047567328526	0.262936701978943	1.4	2.15	2.85	35.4956916966364	10.226275712664	2.3428535422505	-2.07492920958289	2.30986720624295	-2.24435419648387	8.00471429389128	-0.115627443234188	1.61520702259715	670.351775421173	14.1125196961929	10.115558527225	11.6879840541712	9.63103029313524	5.79611912603805	7.05373641030217	4.1583413828152	5.76466338908166	2.7471025369499	4.1410621330515	1.8190908492571	2.97988621217321	-1.86	56792.8851155765	13.1383245385578	5.2582203727161	2.54327840272735	123.068598703468	5.31678860400633	11.5772581047467	5.15643648182071	5.90717972935151	5.90717972935151	0	9.58907436814364	4.98397852094721	9.78048474344623	0	23.3628248396236	24.2654682738464	17.1308412113509	0	9.58907436814364	40.8645705730102	0	14.7644632643934	0	16.8271961347289	5.31678860400633	35.6154216623523	0	0	5.31678860400633	5.68738627468356	0	23.3628248396236	31.8287607530786	4.79453718407182	0	11.2153588069978	35.7492248304317	5.02263331374133	0	0	76.88	5.24993802998217	9.58907436814364	0	18.235181081629	15.8664560702456	0	22.7710079593008	24.2654682738464	0	15.3994489332546	11.6009398902325	1.22708700330454	7.01667703286021	27.7907530845978	7.19182533703292	0.644173700344336	-0.446591080876795	6.78301771017049	1.40416832367763	0	0	0.166666666666667	20	1	6	0	1	1	1	1	2	6	1	8	3	0	0	0	3	2.0748	74.9922	4.25999997934005
CHEMBL243216	O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1	11.9054021793903	-0.444525699168557	11.9054021793903	0.114518140589569	0.915615790823534	274.305	264.225	274.05244656	96	0	0.262936701978943	-0.32604932050622	0.32604932050622	0.262936701978943	1.36842105263158	2.15789473684211	2.89473684210526	32.1666945153125	10.2272052389386	2.34267070405887	-2.07124759118147	2.30893091875947	-2.24425565222212	8.00471179044066	-0.115627220857056	1.62543935697162	625.669437756348	13.2422762081898	9.81494432340539	10.6314409043331	9.23718344301788	5.69645328701048	6.57610609826537	4.01747376176884	5.18735998756331	2.67666993483571	3.81865321559782	1.80735508880059	2.84216229404695	-2.15	39695.4123332021	11.9134001505674	4.84834586935489	2.3656500139081	112.765332476586	5.31678860400633	11.5772581047467	5.15643648182071	5.90717972935151	5.90717972935151	0	9.58907436814364	4.98397852094721	9.78048474344623	0	29.9609861547759	12.1327341369232	12.1082078976096	0	9.58907436814364	29.2636306827777	0	14.7644632643934	0	16.8271961347289	5.31678860400633	36.6591554170726	0	0	5.31678860400633	5.68738627468356	0	11.7618849493911	31.8287607530786	4.79453718407182	0	11.2153588069978	41.8155918988933	0	0	0	76.88	5.24993802998217	9.58907436814364	0	18.235181081629	5.15643648182071	5.68738627468356	22.7710079593008	12.1327341369232	18.1991012053848	15.3994489332546	0	1.24120086923658	1.26880170277988	27.716564254949	6.67599024911209	0.72111814478878	-0.385634500713866	9.14695143257282	1.44834118060805	0	0	0.166666666666667	19	1	6	0	1	1	1	1	2	6	1	7	3	0	0	0	3	1.4214	69.9822	4.13999997606523
CHEMBL1253471	O=C(CCC(=O)N1CCCCC1)Nc1cc2c3ccccc3c(NC(=O)CCC(=O)N3CCCCC3)cc2c2ccccc12	13.0725674084276	-0.18782225741814	13.0725674084276	0.041343742404752	0.225079705043216	592.74	552.42	592.30495576	228	0	0.22440662540048	-0.342692814418606	0.342692814418606	0.22440662540048	0.477272727272727	0.840909090909091	1.22727272727273	16.1599718475719	9.94234213074559	2.20142705133766	-2.26235987356075	2.39011759397786	-2.35476479386665	6.24491192335688	-0.133551278157032	1.24451419293463	1593.2124400115	30.467680079505	25.2004179813633	25.2004179813633	21.4743668860358	16.0022358796266	16.0022358796266	12.0137896558994	12.0137896558994	8.97990421019172	8.97990421019172	6.6270670982124	6.6270670982124	-4.46	12149426251.5914	29.6046315406161	13.4525875120092	6.5406102370435	257.299172574581	20.4333966697136	0	0	23.628718917406	0	0	19.1781487362873	0	0	0	48.5309365476929	72.2025607323385	74.009533093651	0	19.1781487362873	67.3208367535619	0	9.79981946170096	0	64.2082162292601	36.812602831663	60.6636706846161	0	0	10.6335772080127	11.3747725493671	0	0	59.6075640027573	19.1781487362873	0	64.2082162292601	60.6636706846161	0	32.3173452867888	0	98.82	0	19.1781487362873	0	49.3120054091101	11.3747725493671	97.0213006479951	0	0	70.4634901463171	10.6335772080127	0	0	0	55.1716365848584	11.7529761182942	1.39200967197457	-0.292957030026775	19.7740781038057	7.08317235828483	3.11908419280906	0	0.388888888888889	44	2	8	0	2	2	4	0	4	4	2	8	8	0	2	2	6	6.60860000000001	175.5494	4.61261017366127
CHEMBL100110	O=C(CCC(=O)N1CCCCC1)Nc1cc2c3ccccc3ccc2c2ccccc12	12.7611967750063	-0.11564890925506	12.7611967750063	0.087234770834158	0.427357092099742	410.517	384.309	410.199428072	156	0	0.224406625400283	-0.342692814418606	0.342692814418606	0.224406625400283	0.709677419354839	1.38709677419355	2.19354838709677	16.1558307284129	9.95603243193197	2.17741111565614	-2.26181657649846	2.35485259908918	-2.35465938569314	6.21225028952122	-0.133190643763363	1.44633489589483	1288.65312390093	21.2085315344407	17.5643106058194	17.5643106058194	15.2035099382067	11.1141518115259	11.1141518115259	8.34115374452722	8.34115374452722	6.31555731391024	6.31555731391024	4.69891441871632	4.69891441871632	-3.4	20273907.6818503	19.5568178176574	8.38362573099415	3.8573301766527	181.387784644642	10.2166983348568	0	0	11.814359458703	0	0	9.58907436814364	0	0	0	60.6636706846161	52.2599530095636	37.0047665468255	0	9.58907436814364	49.8190910201754	0	4.89990973085048	0	32.1041081146301	18.4063014158315	66.7300377530777	0	0	5.31678860400633	5.68738627468356	0	0	29.8037820013786	9.58907436814364	0	32.1041081146301	66.7300377530777	0	32.3173452867888	0	49.41	0	9.58907436814364	0	24.656002704555	0	47.7772149757551	22.5794942663204	0	35.2317450731585	41.714991014776	0	0	0	27.0929015987106	9.86049128689378	0.80080976526413	-0.028414138420902	22.8425449328296	3.78714511456538	1.6445214401574	0	0.259259259259259	31	1	4	0	1	1	4	0	4	2	1	4	4	0	1	1	5	5.87740000000001	127.2547	4.29756946355448
CHEMBL3594221	O=C(CCCCCC(=O)NCc1ccc2cc(Br)ccc2n1)NO	11.8134461198774	-0.394574324294608	11.8134461198774	0.028414089401192	0.36467061507356	394.269	374.109	393.0688036	128	0	0.242828619777499	-0.350450452370847	0.350450452370847	0.242828619777499	1.04166666666667	1.79166666666667	2.54166666666667	79.9187311873033	10.125807025544	2.04347027965989	-2.06203797399053	2.18093148212469	-2.22542606000341	9.10302212307279	-0.128823040772789	1.71512456067525	721.293026680068	17.3635965517494	13.2182802780043	14.804276817119	11.579718698119	7.83098195682705	8.6239802263844	5.51198150683121	6.4276570356229	3.6079681200311	4.10121975874814	2.31842092588601	2.69721312350409	-1.99	238923.820059515	18.3501200581498	9.34088959239512	5.89966159013938	148.290840971971	5.31678860400633	0	0	11.814359458703	0	0	19.7803059138681	5.4800965981212	0	0	28.417132589337	37.1071115196985	22.7005869761492	17.7553851183773	14.7963273929209	38.6472282887334	0	15.7808637230747	0	38.6488645205426	0	40.4984828529889	0	0	10.7968852021275	0	0	15.9299438979493	22.0055910044275	16.1338307740562	0	37.7980361094785	34.8045548581405	0	10.9029249320811	0	91.32	5.90717972935151	9.58907436814364	0	12.3280013522775	25.8072212746906	27.4903940656879	0	5.4800965981212	30.331835342308	26.2307110229029	5.20725302477729	1.00863206682554	3.42844220177127	27.1666288794088	12.2688745126218	3.30387834108687	-0.4229884136958	9.77094350455895	2.8250377322986	0.400551175123912	0	0.352941176470588	24	3	6	0	0	0	1	1	2	4	3	7	8	0	0	0	2	3.0694	94.3039	5.03338901331807
CHEMBL3594220	O=C(CCCCCC(=O)NCc1ccc2cc(Cl)ccc2n1)NO	11.8021972677195	-0.399891164572386	11.8021972677195	0.042025200512303	0.387945650176522	349.818	329.658	349.11931918	128	0	0.242828619777499	-0.350450452370804	0.350450452370804	0.242828619777499	1.04166666666667	1.79166666666667	2.54166666666667	35.4956915699452	10.1257599683919	2.04381776380892	-2.06167287407456	2.17593095991598	-2.22542148628454	6.30802314568025	-0.128823060833156	1.71512456067525	721.293026680068	17.3635965517494	13.2182802780043	13.9742092240227	11.579718698119	7.83098195682705	8.20894642983628	5.51198150683121	5.9484172873032	3.6079681200311	3.84306522281884	2.31842092588601	2.49896355611475	-2.18	238923.820059515	18.162888482127	9.19756249097536	5.79009053865601	144.726559593211	5.31678860400633	0	0	11.814359458703	0	0	19.7803059138681	5.4800965981212	0	0	24.0881285816201	37.1071115196985	23.2505007740581	17.7553851183773	14.7963273929209	34.3182242810166	0	15.7808637230747	0	38.6488645205426	0	41.0483966508978	0	0	10.7968852021275	0	0	11.6009398902325	22.0055910044275	16.1338307740562	0	37.7980361094785	30.331835342308	5.02263331374133	10.9029249320811	0	91.32	5.90717972935151	9.58907436814364	0	12.3280013522775	30.8298545884319	23.0176745498555	0	11.5464636665828	24.2654682738464	10.3007671249535	16.8081929150098	0	5.9383402374926	27.1128616582475	12.8311545561278	3.21694639183658	-0.441916365084689	9.29115183789228	2.78328898058627	0.3792838140128	0	0.352941176470588	24	3	6	0	0	0	1	1	2	4	3	7	8	0	0	0	2	2.9603	91.6139	5.0395292224657
CHEMBL3594299	O=C(CCCCCC(=O)NCc1ccc2cc(I)ccc2n1)NO	11.8186527314476	-0.392113386794608	11.8186527314476	0.022114089401192	0.254410981067926	441.269	421.109	441.0549395	128	0	0.242828619777499	-0.350450452370855	0.350450452370855	0.242828619777499	1.04166666666667	1.79166666666667	2.54166666666667	126.912704418524	10.1258172022452	2.04340524694714	-2.06211166147095	2.15787584606726	-2.22546097898474	14.1119181223321	-0.128823025422156	1.71512456067525	721.293026680068	17.3635965517494	13.2182802780043	15.3757785691806	11.579718698119	7.83098195682705	8.90973110241521	5.51198150683121	6.75761372601802	3.6079681200311	4.27895922335719	2.31842092588601	2.83370800181375	-1.74	238923.820059515	18.5965447529849	9.53025003396429	6.04487591890917	153.685131487373	5.31678860400633	0	0	11.814359458703	0	0	19.7803059138681	5.4800965981212	0	0	12.4871886913876	59.6979821467665	21.7980497313822	17.7553851183773	14.7963273929209	45.3081550178521	0	15.7808637230747	0	38.6488645205426	0	39.5959456082219	0	0	10.7968852021275	0	0	22.5908706270681	22.0055910044275	16.1338307740562	3.5701822710654	37.7980361094785	30.331835342308	0	10.9029249320811	0	91.32	5.90717972935151	9.58907436814364	0	12.3280013522775	25.8072212746906	23.0176745498555	3.5701822710654	5.4800965981212	24.2654682738464	38.9580048204832	5.20725302477729	1.16613206682553	2.26671796809455	27.1915154217749	12.3179717348441	3.34411541473986	-0.4142274761958	9.99301850455895	2.84436144023402	0.410394925123911	0	0.352941176470588	24	3	6	0	0	0	1	1	2	4	3	7	8	0	0	0	2	2.9115	99.3209	5.07160414774329
CHEMBL3342173	O=C(CCCCCC(=O)Nc1nnc(-c2cccnc2)s1)NO	11.8075699168556	-0.410886439764124	11.8075699168556	0.133799629419669	0.385723589373336	335.389	318.253	335.105210404	122	0	0.242828619777512	-0.300520522354114	0.300520522354114	0.242828619777512	1.1304347826087	1.91304347826087	2.60869565217391	32.1335841840828	10.129604967343	2.0934834152122	-2.01102325417988	2.24970009856134	-2.17391709267587	7.18152910289339	-0.128819588904999	1.71598488237229	646.872112612281	16.4933530637463	12.3585342360827	13.1750308170104	11.1858718480016	7.15483847071483	7.97133505164255	4.79788384203934	5.77540464940524	3.01221647935232	3.89997845961634	1.86522506193689	2.6151309626289	-2.39	210683.640285106	16.9716335265629	8.90917575754078	5.71866568097166	136.481893726971	5.31678860400633	0	5.00762369685276	16.9459179385423	0	0	19.7803059138681	5.4800965981212	0	10.1973636166021	17.7576075008607	24.9743773827752	30.7987818807752	0	14.7963273929209	28.2827038164771	0	20.6614387356705	0	32.1041081146301	5.31678860400633	24.5264212801494	0	10.5710751885498	10.7968852021275	5.13155847983933	0	11.3367858779347	32.2029546210296	9.58907436814364	0	32.1041081146301	24.5264212801494	0	10.5710751885498	0	117.1	5.90717972935151	9.58907436814364	0	12.3280013522775	29.4016470454701	11.984273114623	11.3367858779347	17.8737837413474	12.1327341369232	20.4981307415556	5.20725302477729	0	1.29004654399766	26.6333785231901	20.1708734352158	2.43092118700412	-0.544686069183793	3.6881827529125	5.99795029353031	0	0	0.357142857142857	23	3	8	0	0	0	0	2	2	7	3	9	8	0	0	0	2	1.9945	84.7839	4.26440110030182
CHEMBL4285223	O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1)NO	12.2439554192005	-0.376386142645255	12.2439554192005	0.036408400011534	0.139236138834503	516.646	480.358	516.284889012	200	0	0.242828618149209	-0.371535679568601	0.371535679568601	0.242828618149209	0.789473684210526	1.44736842105263	2.13157894736842	16.4669453489986	10.09902142548	2.10890386269772	-2.28422661296737	2.24443809900184	-2.28671091905267	5.90481280112543	-0.128889348752272	1.24759684309225	1177.67765414555	26.5809287335569	21.6570282478758	21.6570282478758	18.6016880859736	13.3887863602011	13.3887863602011	9.55979017395747	9.55979017395747	6.64703564671196	6.64703564671196	4.54486580129348	4.54486580129348	-3.98	439072125.141842	27.0654728137666	14.0887710042995	8.2748572014205	223.204040499934	15.5334869388631	0	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	24.9743773827752	74.5686775938613	54.7536099450379	5.69392799484846	14.7963273929209	34.8248575637402	0	15.4480536400156	0	57.7873946063341	28.6229997506883	60.7941471877676	0	11.2573794865455	21.0135835369843	23.0104981050372	0	0	40.0790823371999	9.58907436814364	0	57.7873946063341	60.7941471877676	0	11.2573794865455	0	119.48	0	9.58907436814364	0	11.814359458703	25.2108041497645	54.9841297165158	24.9498511434616	11.6769401697343	30.331835342308	49.766912254604	5.20725302477729	0	0	34.6892295858065	14.6989215485643	6.27656390369169	0.117382899876218	17.8783044920415	9.43195525948144	2.24097564387173	0	0.379310344827586	38	4	9	0	1	1	2	1	3	7	4	9	12	0	1	1	4	5.662	149.5176	5.25336580106242
CHEMBL4286867	O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NO	12.2384152529955	-0.379586142645256	12.2384152529955	0.042581239517707	0.156642593387335	518.618	484.346	518.264153568	200	0	0.242828618149209	-0.377777819976326	0.377777819976326	0.242828618149209	0.842105263157895	1.5	2.18421052631579	16.4781645033162	10.0991278027604	2.11102498409716	-2.28455693733554	2.23425727170912	-2.35608072867531	5.90481068665103	-0.128889561527683	1.24759684309225	1180.7080526888	26.5809287335569	21.3581697571532	21.3581697571532	18.6016880859736	12.9661366293908	12.9661366293908	9.11150243787345	9.11150243787345	6.30205720112499	6.30205720112499	4.21430968276913	4.21430968276913	-4.02	439072125.141842	27.0265657404453	14.0595042884647	8.25403766253199	221.952643615044	20.2703498926632	0	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	24.9743773827752	55.3062127250833	54.7536099450379	18.9076919238743	19.533190346721	34.8248575637402	0	15.4480536400156	0	38.5249297375561	41.8367636797141	60.7941471877676	0	11.2573794865455	21.0135835369843	23.0104981050372	0	0	53.2928462662257	14.3259373219437	0	38.5249297375561	60.7941471877676	0	11.2573794865455	0	128.71	0	9.58907436814364	0	11.814359458703	25.2108041497645	68.1978936455416	5.68738627468356	11.6769401697343	42.4645694792313	37.6341781176808	9.94411597857734	5.42403742926619	0	34.5226729884802	14.6645662910897	6.12881961539452	0.088010060370045	17.6355404672994	5.56423048807103	3.30545599336223	0	0.357142857142857	38	4	10	0	1	1	2	1	3	8	4	10	12	0	1	1	4	4.5083	146.4856	6.19382002601611
CHEMBL4278951	O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1)NO	12.1356943296343	-0.377928785402929	12.1356943296343	0.039597487965162	0.198331162431551	433.512	406.296	433.211389724	166	0	0.242828618149209	-0.326097737488011	0.326097737488011	0.242828618149209	0.78125	1.46875	2.15625	16.4669337487035	10.0991425240047	2.0589311865597	-2.08239870820453	2.21398064500177	-2.17246375673205	5.90467540512988	-0.128888668111875	1.45951992955577	1009.65797317436	22.5978010704314	17.7516310156328	17.7516310156328	15.6353615907848	10.6220404278945	10.6220404278945	7.33123322235335	7.33123322235335	4.83230930231377	4.83230930231377	3.15866354731679	3.15866354731679	-3.78	17908493.8603875	22.8951941749912	12.1657340110742	7.47947106383001	186.625327411277	10.6335772080127	0	0	17.7626987396895	0	0	14.7963273929209	15.4480536400156	0	0	43.1734785881601	43.1734785881601	35.9767108585292	5.69392799484846	14.7963273929209	29.1374712890566	0	15.4480536400156	0	38.5249297375561	10.6335772080127	66.8605142562292	0	11.2573794865455	16.1136738061339	17.3231118303536	0	0	26.9895695253747	9.58907436814364	0	38.5249297375561	66.8605142562292	0	11.2573794865455	0	116.24	0	9.58907436814364	0	11.814359458703	25.2108041497645	41.8946169046906	0	11.6769401697343	60.6636706846161	20.6015342499071	5.20725302477729	0	0	31.8904174538318	14.521141304161	4.96959171719661	0.099204404656645	19.1064041438873	5.57990764293332	0	0	0.25	32	4	8	0	0	0	2	1	3	6	4	8	11	0	0	0	3	4.6717	123.4536	6.67778070526608
CHEMBL4098975	O=C(CCCCCCC(=O)Nc1ccc(NCCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO	12.1324686018945	-0.374570431787372	12.1324686018945	0.021659094658348	0.098502601839475	504.595	472.339	504.259736884	194	0	0.242828618149209	-0.384975350770455	0.384975350770455	0.242828618149209	0.918918918918919	1.67567567567568	2.45945945945946	16.4669461743485	10.1046597459627	2.09185227139927	-2.08880097595409	2.23694569066884	-2.17247845338207	5.90756699360893	-0.128889287091092	1.12548958823733	1298.66020323885	25.8738219523703	20.6126780118131	20.6126780118131	18.1185248383792	12.4981532572576	12.4981532572576	8.80936169956507	8.80936169956507	6.00479164402153	6.00479164402153	4.05982870598099	4.05982870598099	-4.25	341366214.911443	25.8313242701355	13.1670115950769	7.61421446595201	214.218212164177	15.6175557289599	11.9744972955323	0	11.814359458703	0	0	19.4781303280661	15.4480536400156	5.09868180830104	0	12.841643245852	49.5943002110861	60.6492914564322	11.8907715664615	14.7963273929209	34.2225334433027	0	30.212516904409	0	51.4905077663946	17.1783336139252	55.2496861319118	0	11.2573794865455	16.1136738061339	11.3747725493671	0	0	48.2987891956807	16.1338307740562	0	44.9457513604821	55.2496861319118	0	22.290780921778	0	149.85	0	9.58907436814364	0	11.814359458703	19.262464868778	72.4383527746743	0	11.8074166728857	53.6041689922925	30.6841945791553	5.20725302477729	1.91874398099283	0	34.8266311245541	20.2109082378696	6.01503137265196	-0.39622952644572	9.63882244640293	12.0563683926592	1.56305730464833	0	0.346153846153846	37	5	11	0	0	0	1	3	4	8	5	11	14	0	0	0	4	4.1081	140.9193	4.62160209905186
CHEMBL98	O=C(CCCCCCC(=O)Nc1ccccc1)NO	11.5914146318281	-0.359425318122593	11.5914146318281	0.013241895523642	0.383220099983657	264.325	244.165	264.1473925	104	0	0.242828618149209	-0.326098479216569	0.326098479216569	0.242828618149209	0.894736842105263	1.47368421052632	2.05263157894737	16.4669126910535	10.1051306501937	2.02207442922884	-2.04371030241403	2.08599489465292	-2.17245042864337	5.90045762658342	-0.128887178405727	2.03266126815376	392.937367104954	13.924438962994	10.8931022094951	10.8931022094951	9.21954535281284	6.49964547192335	6.49964547192335	4.36339503545254	4.36339503545254	2.73992404339053	2.73992404339053	1.72554317622566	1.72554317622566	-1.88	18362.6723524113	15.1784112149533	9.10358951657846	7.20520933769513	112.521980853647	5.31678860400633	0	0	11.814359458703	0	0	14.7963273929209	5.4800965981212	0	0	31.0407444512369	24.9743773827752	18.5290295205356	0	14.7963273929209	17.5017457333866	0	5.4800965981212	0	38.5249297375561	5.31678860400633	30.331835342308	0	0	10.7968852021275	5.68738627468356	0	0	17.0216124834803	9.58907436814364	0	38.5249297375561	30.331835342308	0	0	0	78.43	0	9.58907436814364	0	11.814359458703	12.841643245852	31.3706727663876	0	5.4800965981212	30.331835342308	5.31678860400633	5.20725302477729	0	0	22.3221162545542	11.1220170130374	2.41048837763675	-0.346183422598951	9.35974994403868	4.13181183333195	0	0	0.428571428571429	19	3	5	0	0	0	1	0	1	3	3	5	8	0	0	0	1	2.4711	72.7029	5.90052151244466
CHEMBL181459	O=C(CCCCCCC(=O)Nc1ccccc1C(=O)NO)Nc1ccccc1	12.050296766339	-0.676222836896658	12.050296766339	0.011379603708247	0.284805059412079	383.448	358.248	383.18450628	148	0	0.276246950505097	-0.326098479216569	0.326098479216569	0.276246950505097	0.714285714285714	1.28571428571429	1.92857142857143	16.4670743454621	10.0945334191647	2.11703461611726	-2.09307715967701	2.15745119891107	-2.21421551682183	6.02772895083219	-0.116890864014384	1.61481774662014	793.24752124028	20.1920236764956	15.6107515767175	15.6107515767175	13.5965554505246	9.28111988634491	9.28111988634491	6.36310296266718	6.36310296266718	4.16254778878944	4.16254778878944	2.7326913861576	2.7326913861576	-3.19	1806818.91255222	21.1139527822383	11.5079377816603	7.2035957131251	163.65540145776	10.6335772080127	0	0	11.814359458703	5.90717972935151	0	19.5908645769928	5.4800965981212	0	0	43.1734785881601	37.1071115196985	18.5290295205356	11.2508377663806	19.5908645769928	29.0963117374216	0	5.4800965981212	0	38.5249297375561	10.6335772080127	60.1607551078515	0	0	16.1136738061339	11.3747725493671	0	0	22.9287922128318	9.58907436814364	0	48.8829184133249	54.5973036161545	0	0	0	107.53	5.90717972935151	14.3836115522155	0	17.3778109504	24.9498511434616	24.9498511434616	6.06636706846161	23.679197803506	30.331835342308	10.6335772080127	5.20725302477729	0	0	35.4662736112336	14.2827757019243	2.90869125169179	-0.882037206951231	15.7936180691017	3.93067857299976	0	0	0.285714285714286	28	4	7	0	0	0	2	0	2	4	4	7	10	0	0	0	2	3.7234	107.0981	5.08777794346758
CHEMBL4086093	O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO	12.1793016415703	-0.37048965720532	12.1793016415703	0.007400085034014	0.289430020905618	363.458	334.226	363.215806408	144	0	0.242828618149209	-0.391744679319339	0.391744679319339	0.242828618149209	1.07692307692308	1.76923076923077	2.42307692307692	16.4669523596524	10.0965161690244	2.20518869908762	-2.17689003862154	2.2031511802349	-2.22413524743225	5.90964295462726	-0.128888571699778	1.70353209396559	593.901894364836	18.7778101141225	15.1159565252412	15.1159565252412	12.579718698119	9.29324429790869	9.29324429790869	6.8321305875851	6.8321305875851	4.61528068555941	4.61528068555941	3.17012631630803	3.17012631630803	-1.96	760270.645655364	20.353109248844	10.9023630574142	7.11149821102865	153.894927694501	10.423315998847	0	0	11.814359458703	0	0	19.6962371237714	5.4800965981212	0	0	31.0407444512369	30.8922834289366	38.1632987382733	6.1039663877483	19.9028547877616	17.5017457333866	0	10.3800063289717	0	57.5944741541429	18.4063014158315	29.8289197655434	0	0	10.7968852021275	5.68738627468356	0	0	46.2215288087449	16.1338307740562	0	50.5092028521791	24.2654682738464	0	0	0	101.9	0	14.6956017629844	0	17.9183258464513	25.8072212746906	50.0236370699098	0	5.4800965981212	24.2654682738464	10.2166983348568	5.20725302477729	0	0	25.2589872520779	21.0457512708263	3.50647203934614	-0.377889742239333	7.78166905316058	4.51241995988548	2.27259016694284	0	0.578947368421053	26	4	7	0	1	1	1	0	1	5	4	7	10	0	1	1	2	2.0377	98.6037	4.72124639904717
CHEMBL3342179	O=C(CCCCCCC(=O)Nc1nnc(-c2cccnc2)s1)NO	11.8637266121758	-0.381080464791007	11.8637266121758	0.100011180398085	0.363409660412353	349.416	330.264	349.120860468	128	0	0.242828618149209	-0.300520522359229	0.300520522359229	0.242828618149209	1.08333333333333	1.83333333333333	2.5	32.133584249562	10.107632535683	2.09256150753665	-2.01550749407568	2.24993737979826	-2.17245487950744	7.18153034712081	-0.128887748596375	1.66045603501885	662.13895186129	17.2004598449329	13.0656410172692	13.8821375981969	11.6858718480016	7.65483847071483	8.47133505164255	5.15143723263261	6.12895803999851	3.26221647935232	4.14997845961633	2.04200175723353	2.79190765792553	-2.39	344795.077515878	17.9560011998934	9.68272201053569	6.01219855650348	142.846835841367	5.31678860400633	0	5.00762369685276	16.9459179385423	0	0	19.7803059138681	5.4800965981212	0	10.1973636166021	24.1784291237868	24.9743773827752	30.7987818807752	0	14.7963273929209	28.2827038164771	0	20.6614387356705	0	38.5249297375561	5.31678860400633	24.5264212801494	0	10.5710751885498	10.7968852021275	5.13155847983933	0	11.3367858779347	32.2029546210296	9.58907436814364	0	38.5249297375561	24.5264212801494	0	10.5710751885498	0	117.1	0	9.58907436814364	0	11.814359458703	29.4016470454701	24.825916360475	11.3367858779347	17.8737837413474	12.1327341369232	20.4981307415556	5.20725302477729	0	1.30507108110262	26.7084839410391	20.2774053721318	2.45983393796078	-0.481091645189092	3.70371524491378	7.19324873470764	0	0	0.4	24	3	8	0	0	0	0	2	2	7	3	9	9	0	0	0	2	2.3846	89.4009	5.09799710864927
CHEMBL3342182	O=C(CCCCCCC(=O)Nc1nnc(-c2cccs2)s1)NO	11.8286764578549	-0.374483596877175	11.8286764578549	0.076869593516418	0.364635739414371	354.457	336.313	354.082032436	124	0	0.242828618149209	-0.300520166246028	0.300520166246028	0.242828618149209	1.08695652173913	1.82608695652174	2.47826086956522	32.1363556847977	10.1076325646751	2.09701898297798	-2.01495744404009	2.29192277125928	-2.17245483437306	7.22554134050972	-0.128887555705584	1.62515527599731	627.765716974448	16.4933530637463	12.4493254430435	14.0823186048989	11.1858718480016	7.28959196225314	8.98574135443576	4.88703825329442	6.8122532536592	3.08568997643824	4.96345551368066	1.93589885019415	3.48769925363337	-1.84	225932.989604753	17.5128652790992	9.33289191632231	6.04634845709147	141.267551130832	5.31678860400633	0	5.00762369685276	16.9459179385423	0	0	14.7963273929209	5.4800965981212	0	21.5341494945368	30.2447961922484	24.2880730847795	12.841643245852	4.8771471937013	14.7963273929209	39.6194896944118	0	15.6774602147233	0	38.5249297375561	5.31678860400633	17.5127969073891	0	9.88477089055407	10.7968852021275	5.13155847983933	0	22.6735717558695	27.2189761000824	9.58907436814364	0	38.5249297375561	17.5127969073891	0	9.88477089055407	0	104.21	0	9.58907436814364	0	11.814359458703	24.3940233486174	29.1472357593321	11.3367858779347	16.8168824760559	17.5127969073891	15.5141522206084	5.20725302477729	0	2.9445164887929	23.6725531382986	22.4300746340253	1.59940343353338	-0.451353190393593	3.91436339306193	3.8904421026815	0	0	0.428571428571429	23	3	7	0	0	0	0	2	2	7	3	9	9	0	0	0	2	3.0511	89.4829	5.44369749923271
CHEMBL3342180	O=C(CCCCCCC(=O)Nc1nnc(-c2ccncc2)s1)NO	11.8660722911882	-0.380542270346563	11.8660722911882	0.09673185941043	0.363409660412353	349.416	330.264	349.120860468	128	0	0.242828618149209	-0.300520527804665	0.300520527804665	0.242828618149209	1	1.66666666666667	2.33333333333333	32.1335842487345	10.107632532489	2.09108059044136	-2.01556990965092	2.25181853644063	-2.17245486902456	7.18155086167498	-0.12888775135739	1.66045603501885	662.13895186129	17.2004598449329	13.0656410172692	13.8821375981969	11.6858718480016	7.65483847071483	8.47133505164255	5.14562556319581	6.12314637056171	3.28100009024887	4.16876207051288	2.04722569762882	2.81246835239533	-2.39	344795.077515878	17.9560011998934	9.68272201053569	6.01219855650348	142.846835841367	5.31678860400633	5.00762369685276	0	16.9459179385423	0	0	19.7803059138681	5.4800965981212	0	10.1973636166021	24.1784291237868	24.9743773827752	30.7987818807752	0	14.7963273929209	28.2827038164771	0	20.6614387356705	0	38.5249297375561	5.31678860400633	24.5264212801494	0	10.5710751885498	10.7968852021275	5.13155847983933	0	11.3367858779347	32.2029546210296	9.58907436814364	0	38.5249297375561	24.5264212801494	0	10.5710751885498	0	117.1	0	9.58907436814364	0	11.814359458703	24.3940233486174	29.8335400573278	11.3367858779347	17.8737837413474	12.1327341369232	20.4981307415556	5.20725302477729	0	1.31729330332484	26.633718320716	20.3320237745037	2.50889109145944	-0.477274129756993	3.67295540060296	7.17905890581675	0	0	0.4	24	3	8	0	0	0	0	2	2	7	3	9	9	0	0	0	2	2.3846	89.4009	5.11069829749369
CHEMBL4070306	O=C(CCCCCCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO	10.887484765885	-0.292584731635538	10.887484765885	0.292584731635538	0.249694869687868	384.484	356.26	384.227374136	150	0	0.242828618143203	-0.346034663944331	0.346034663944331	0.242828618143203	1.07142857142857	1.82142857142857	2.60714285714286	16.4669169366965	10.0704097401116	2.08777401918439	-2.03113760308606	2.23670433835059	-2.17168669008593	5.89461405090841	-0.128816757433127	1.30405336126407	872.343229906189	19.6062372388687	16.1021354257773	16.1021354257773	13.7751882454787	10.0155551257932	10.0155551257932	7.06771857164862	7.06771857164862	4.92639490486691	4.92639490486691	3.38649892954198	3.38649892954198	-2.74	3771604.10457628	20.0061368986133	10.5571234833112	5.626404233096	163.899871490853	4.98397852094721	11.9744972955323	0	5.90717972935151	0	0	14.6835931439943	15.4480536400156	5.09868180830104	0	38.5249297375561	18.9080103143136	36.3089408782265	11.8907715664615	10.0017902088491	16.940581164584	0	30.212516904409	0	64.3321510122467	0	30.9842178580654	0	11.2573794865455	5.4800965981212	0	0	0	35.8468530604166	11.3392935899844	0	57.7873946063341	30.9842178580654	0	22.290780921778	0	108.72	0	4.79453718407182	0	5.90717972935151	6.42082162292601	54.5188238193946	25.683286491704	11.8074166728857	23.1418571468329	26.2474609427557	5.20725302477729	1.98822908790452	0	22.6303684279107	13.9014118952589	4.43602293169462	-0.292584731635538	1.98948399117099	16.7660816249827	0.914320106046505	0	0.5	28	3	8	0	0	0	0	3	3	6	3	8	12	0	0	0	3	3.8377	106.5919	4.26520017041115
CHEMBL3594297	O=C(CCCCCCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO	11.9047325002169	-0.475031621400217	11.9047325002169	0.251323734882555	0.232908485242749	337.332	318.18	337.127385328	130	0	0.337788902594851	-0.462095145902451	0.462095145902451	0.337788902594851	1.25	2	2.79166666666667	16.7721711818503	10.1135255257601	2.13885382516734	-2.04350985492611	2.11930308958759	-2.21940336001469	5.92383382037816	-0.781807104022009	1.62939999017819	699.574259375493	17.3635965517494	13.0646805146939	13.0646805146939	11.6133922029302	7.71117778335157	7.71117778335157	5.32220593822549	5.32220593822549	3.52717706413224	3.52717706413224	2.22500842630903	2.22500842630903	-2.68	298307.989879889	17.670393751365	8.82287275563058	4.91548506666149	137.226852121456	9.94411597857734	0	0	16.940581164584	0	5.96930528795185	14.6308291457425	10.274633782193	0	0	19.262464868778	29.8774697608597	17.6438519485131	12.1703334562099	29.0653216616988	22.9098864525359	0	10.6367598552467	0	38.5249297375561	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	48.8829184133249	22.8281401422782	0	11.0334014352325	0	128.6	5.96930528795185	14.7963273929209	0	16.3269728250522	30.5286774196782	25.683286491704	18.1991012053848	5.4800965981212	0	9.78570219401879	9.94411597857734	9.60351651749273	0	22.9694342796217	23.0510591235209	2.45158367979814	-0.854188007633658	4.39107288765412	4.42088697684016	0.299967876039305	0	0.466666666666667	24	2	9	0	0	0	1	1	2	7	2	9	9	0	0	0	2	1.464	80.8827	5.85698519974591
CHEMBL3945293	O=C(CCCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO	11.0666679483243	-0.335126489246109	11.0666679483243	0.335126489246109	0.138847918984559	532.641	496.353	532.268570252	206	0	0.242828618143329	-0.493216580424571	0.493216580424571	0.242828618143329	0.974358974358974	1.7948717948718	2.66666666666667	16.4893275192568	10.0880390596006	2.09306933705003	-2.14394784758688	2.26665734520574	-2.1718527952664	5.73929962417522	-0.128819516367128	1.40406021094278	1233.47944545699	27.1248988079269	22.1036615024932	22.1036615024932	19.2078412358562	13.3961496749125	13.3961496749125	9.31623722505687	9.31623722505687	6.24650935838184	6.24650935838184	4.21385036683858	4.21385036683858	-3.79	708735774.138908	28.2239697552904	15.5805970303153	9.47304858767563	228.748797316812	19.5273774654065	5.74951183328391	0	11.855519010338	0	0	10.0017902088491	15.4480536400156	0	0	49.6136062878306	48.7369300798571	29.4319544526166	38.728337817413	24.2123790702493	17.5429052850216	0	15.4480536400156	0	51.7386936665819	25.1374344975451	78.0067233163677	0	17.0068913198294	15.5337481559276	11.6357255556701	5.74951183328391	0	40.903035689562	27.4820270206978	0	49.6518327209501	66.8798203329737	0	11.2573794865455	0	114.83	0	4.79453718407182	0	5.90717972935151	45.4035707264771	65.925288692537	0	11.6769401697343	54.616609692899	16.3671341934152	24.4018204071246	17.8095360066664	0	20.1944626786784	11.8588544647732	6.3684901454953	0.95985239194031	15.9806224812576	10.6781792421849	2.48333592233727	0	0.366666666666667	39	3	9	0	1	1	2	1	3	8	3	9	9	0	0	0	4	5.71500000000001	148.7709	4.99567862621736
CHEMBL4069283	O=C(CCCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO	10.8857550354694	-0.314516538069617	10.8857550354694	0.314516538069617	0.314602089157496	342.403	320.227	342.180423944	132	0	0.242828618143269	-0.346034663944331	0.346034663944331	0.242828618143269	1.2	2.04	2.92	16.466913487178	10.1101368654953	2.08775400841184	-2.02329256153097	2.23606756253252	-2.17180468333472	5.89459554386834	-0.12881627434537	1.44879937438665	825.277228717273	17.4849168953091	13.9808150822176	13.9808150822176	12.2751882454787	8.51555512579321	8.51555512579321	6.0070583998688	6.0070583998688	4.17639490486691	4.17639490486691	2.85616884365207	2.85616884365207	-2.74	867405.372573776	17.095038661274	8.38519981597136	4.41587570152006	144.805045147663	4.98397852094721	11.9744972955323	0	5.90717972935151	0	0	14.6835931439943	15.4480536400156	5.09868180830104	0	19.262464868778	18.9080103143136	36.3089408782265	11.8907715664615	10.0017902088491	16.940581164584	0	30.212516904409	0	45.0696861434686	0	30.9842178580654	0	11.2573794865455	5.4800965981212	0	0	0	35.8468530604166	11.3392935899844	0	38.5249297375561	30.9842178580654	0	22.290780921778	0	108.72	0	4.79453718407182	0	5.90717972935151	6.42082162292601	60.9396454423206	0	11.8074166728857	29.338700718446	20.0506173711427	5.20725302477729	1.93961911923988	0	22.5563883997171	13.8248954895008	4.35520074592893	-0.314516538069617	1.97129109788274	12.6408424750418	0.859612544091711	0	0.411764705882353	25	3	8	0	0	0	0	3	3	6	3	8	9	0	0	0	3	2.6674	92.7409	4.88941028970075
CHEMBL3087537	O=C(CCCCCCN1C(=O)/C(=N\O)c2cc(Br)ccc21)NO	12.29199914979	-0.386088747411799	12.29199914979	0.056404508607341	0.290843305114982	384.23	366.086	383.048068156	124	0	0.28052925138725	-0.410196978896065	0.410196978896065	0.28052925138725	1.26086956521739	2	2.69565217391304	79.9187311729729	10.1209251473286	2.33658741132588	-2.16167147564801	2.31600812272546	-2.30584570771428	9.10300868914558	-0.128841099688148	1.89072118140508	633.148045926765	16.8196264773794	12.458006930625	14.0440034697397	11.0789173603195	7.34947274629109	8.14247101584844	5.26606162443255	6.18173715322424	3.71250409215701	4.20575573087405	2.56930983260871	2.9303950930662	-1.93	158005.022753794	17.4242708878883	8.07201392405637	4.08154879385333	141.602205644286	10.1071627556278	0	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	33.9272998705519	31.0407444512369	23.001749036368	5.68738627468356	20.0035804176982	39.1433746341066	0	5.4800965981212	5.15571272675054	32.1041081146301	11.4446661367631	28.2352722129142	0	0	10.3800063289717	5.68738627468356	0	15.9299438979493	34.4853069169409	9.58907436814364	0	37.667559606327	27.8275334479678	0	0	0	102.23	0	9.58907436814364	0	23.9468660843997	18.5290295205356	29.422570659294	0	16.4463733974333	12.1327341369232	21.0856566246999	10.4145060495546	0.814083296177487	3.34321259260721	24.7762974666088	20.5921403890145	3.01560563666912	-0.691405151636482	5.42043583607488	3.45315955466591	0.526470379818594	0	0.4	23	3	7	0	1	1	1	0	1	5	3	8	7	0	0	0	2	2.4299	87.8327	5.65560772631489
CHEMBL3087536	O=C(CCCCCCN1C(=O)/C(=N\O)c2cc(Cl)ccc21)NO	12.2642213720122	-0.394142659311864	12.2642213720122	0.001960064162896	0.306834807376317	339.779	321.635	339.098583736	124	0	0.280529483119121	-0.41019697755266	0.41019697755266	0.280529483119121	1.26086956521739	2	2.69565217391304	35.4956915345223	10.1202942114846	2.33706200809624	-2.16142264158235	2.31470983407748	-2.30584555968514	6.54164407010288	-0.128841120896985	1.89072118140508	633.148045926765	16.8196264773794	12.458006930625	13.2139358766434	11.0789173603195	7.34947274629109	7.72743721930032	5.26606162443255	5.70249740490454	3.71250409215701	3.94760119494475	2.56930983260871	2.74141285656158	-2.12	158005.022753794	17.2372753493378	7.93705105114792	3.99614381761131	138.037924265526	10.1071627556278	0	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	29.5982958628351	31.0407444512369	23.5516628342769	5.68738627468356	20.0035804176982	34.8143706263898	0	5.4800965981212	5.15571272675054	32.1041081146301	11.4446661367631	28.7851860108231	0	0	10.3800063289717	5.68738627468356	0	11.6009398902325	34.4853069169409	9.58907436814364	0	37.667559606327	23.3548139321354	5.02263331374133	0	0	102.23	5.90717972935151	9.58907436814364	0	18.0396863550482	29.2390491089605	19.262464868778	0	28.5791075343565	0	5.15571272675054	22.0154459397871	0	5.92323316359251	24.7037666024113	20.994310104945	2.81470285889134	-0.737267705511856	5.03289725582797	3.380776228914	0.498692602040816	0	0.4	23	3	7	0	1	1	1	0	1	5	3	8	7	0	0	0	2	2.3208	85.1427	6.07058107428571
CHEMBL3087535	O=C(CCCCCCN1C(=O)/C(=N\O)c2cc(F)ccc21)NO	13.2947205092648	-0.498416703822513	13.2947205092648	0.153595491392659	0.30806526601881	323.324	305.18	323.128134276	124	0	0.280530420507351	-0.410196972106368	0.410196972106368	0.280530420507351	1.26086956521739	2	2.69565217391304	19.1421458318185	10.1178958384742	2.33893251447929	-2.16059058719472	2.29871202736916	-2.305847237721	6.53790559322938	-0.128841510680018	1.89072118140508	633.148045926765	16.8196264773794	12.458006930625	12.458006930625	11.0789173603195	7.34947274629109	7.34947274629109	5.26606162443255	5.26606162443255	3.71250409215701	3.71250409215701	2.56930983260871	2.56930983260871	-2.48	158005.022753794	16.8831099625489	7.68296883836047	3.83631398646101	131.900193441571	10.1071627556278	5.8172208410459	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	9.87051164579602	0	0	17.9973559726026	31.0407444512369	18.5290295205356	5.68738627468356	24.393995465373	23.2134307361573	0	5.4800965981212	5.15571272675054	32.1041081146301	11.4446661367631	29.5797735381277	0	0	10.3800063289717	10.0778013223584	0	0	34.4853069169409	9.58907436814364	5.8172208410459	37.667559606327	23.3548139321354	0	0	0	102.23	17.6315802997489	13.9794894158185	0	17.6959581173937	25.0737859264482	12.841643245852	23.0990109362353	5.4800965981212	0	5.15571272675054	10.4145060495546	13.2947205092648	0	24.4965355618469	20.3158308652049	2.24069492238341	-1.36672027754972	3.92564416940822	3.1739667267657	0.419327522675737	0	0.4	23	3	7	0	1	1	1	0	1	5	3	8	7	0	0	0	2	1.8065	80.0907	5.56383735295924
CHEMBL3087461	O=C(CCCCCCN1C(=O)/C(=N\O)c2cc([N+](=O)[O-])ccc21)NO	12.307305272239	-0.578431395486736	12.307305272239	0.183601889007698	0.213233194915975	350.331	332.187	350.122634296	134	0	0.280533157174309	-0.410196956071768	0.410196956071768	0.280533157174309	1.28	2	2.64	16.6283609818256	10.1087134575415	2.34994972816482	-2.159892753654	2.32256195547236	-2.30584666704216	6.53889359024793	-0.384434218357059	1.97569536529364	717.973174341432	18.396976746569	13.3437526340434	13.3437526340434	11.9896009628425	7.74924567920657	7.74924567920657	5.56315240902877	5.56315240902877	3.94485937312782	3.94485937312782	2.69863853230856	2.69863853230856	-3.01	392055.729835723	18.3304093653443	8.19614337025647	4.09569377289092	142.387633761144	10.1071627556278	0	5.7116850027707	5.90717972935151	11.5945660040351	0	24.9106456616865	5.4800965981212	0	0	17.9973559726026	18.9080103143136	30.6617636574588	10.6106973235012	24.9268914665159	28.9008170108408	0	5.4800965981212	5.15571272675054	32.1041081146301	11.4446661367631	33.8768709658474	0	0	10.3800063289717	11.3747725493671	0	0	39.4086179657585	9.58907436814364	10.1143182687656	37.667559606327	23.3548139321354	0	0	0	145.37	16.7376705075207	19.7033926369092	0	23.3833443920773	25.0737859264482	12.841643245852	23.0990109362353	5.4800965981212	0	5.15571272675054	10.4145060495546	0	0	34.8952638914074	31.2907988385514	1.88344601901441	-0.938242792018078	3.98397750274155	3.01485503803571	0.369901502267574	0	0.4	25	3	10	0	1	1	1	0	1	7	3	10	8	0	0	0	2	1.5756	86.7871	4.70575428386188
CHEMBL3087463	O=C(CCCCCCN1C(=O)/C(=N\O)c2cccc(Cl)c21)NO	12.2895854435668	-0.398861992685044	12.2895854435668	0.001960064162896	0.306834807376317	339.779	321.635	339.098583736	124	0	0.280575949820763	-0.410196977324648	0.410196977324648	0.280575949820763	1.26086956521739	2	2.69565217391304	35.4956918012633	10.1198367936603	2.3516443753103	-2.1726099432648	2.35731378205025	-2.30769922481519	6.55471219667655	-0.128841081997354	1.91493968847249	633.148045926765	16.8196264773794	12.458006930625	13.2139358766434	11.0957541127252	7.3554558104348	7.73342028344402	5.24059360733407	5.64779373407468	3.71981176811768	4.02480646951258	2.60025429098249	2.87681276261612	-2.12	162856.123062446	17.2372753493378	7.93705105114792	3.8030289789025	138.037924265526	10.1071627556278	0	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	41.7310299997583	18.9080103143136	18.5290295205356	10.7100195884249	20.0035804176982	34.8143706263898	0	5.4800965981212	5.15571272675054	32.1041081146301	11.4446661367631	28.7851860108231	0	0	10.3800063289717	5.68738627468356	0	11.6009398902325	34.4853069169409	9.58907436814364	0	37.667559606327	23.3548139321354	5.02263331374133	0	0	102.23	5.90717972935151	9.58907436814364	0	18.0396863550482	29.2390491089605	19.262464868778	4.89990973085048	23.679197803506	0	5.15571272675054	22.0154459397871	0	6.16669091795936	24.6856368422527	20.9628976178903	2.70118981578997	-0.764363582094912	5.08877531788444	3.31117396789941	0.459110213529857	0	0.4	23	3	7	0	1	1	1	0	1	5	3	8	7	0	0	0	2	2.3208	85.1427	5.80410034759077
CHEMBL3087534	O=C(CCCCCCN1C(=O)/C(=N\O)c2ccccc21)NO	12.1960051966532	-0.381993305816357	12.1960051966532	0.078904508607341	0.308436070858057	305.334	286.182	305.137556088	118	0	0.28052853648954	-0.41019698303238	0.41019698303238	0.28052853648954	1.18181818181818	1.90909090909091	2.63636363636364	16.4671176932691	10.1212479053941	2.33069580083613	-2.15946334656384	2.28803320753325	-2.30584442684686	6.53780437198716	-0.128841048924395	1.83645502512359	585.905221124489	15.9493829893763	12.1573927268054	12.1573927268054	10.6850705102022	7.24980690726352	7.24980690726352	5.12173967969224	5.12173967969224	3.65795412944178	3.65795412944178	2.54526131026338	2.54526131026338	-2.41	112733.792612389	15.9691030081276	7.55627348027432	3.42620985612184	127.734658038644	10.1071627556278	0	5.7116850027707	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	36.1964571779874	18.9080103143136	18.5290295205356	5.68738627468356	20.0035804176982	23.2134307361573	0	5.4800965981212	5.15571272675054	32.1041081146301	11.4446661367631	29.8289197655434	0	0	10.3800063289717	5.68738627468356	0	0	34.4853069169409	9.58907436814364	0	37.667559606327	29.421181000597	0	0	0	102.23	0	9.58907436814364	0	17.5260444614737	24.9498511434616	24.9498511434616	0	22.5127404658949	12.1327341369232	5.15571272675054	10.4145060495546	0	0	24.6641474534149	20.4801316966486	3.09058005658173	-0.670550450781781	7.22888365035884	3.49741960247011	0.542721324640968	0	0.4	22	3	7	0	1	1	1	0	1	5	3	7	7	0	0	0	2	1.6674	80.1327	6.00877392430751
CHEMBL3621293	O=C(CCCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO	12.6079604371465	-0.380627093131792	12.6079604371465	0.069185060770559	0.105147222030923	502.579	472.339	502.24408682	192	0	0.242828618179025	-0.354550299474634	0.354550299474634	0.242828618179025	0.810810810810811	1.48648648648649	2.18918918918919	16.4669479631713	10.1328581750498	2.15564135850551	-2.10956322235001	2.25240601075037	-2.27927995095239	5.87779129507652	-0.12887306954922	1.42529936110715	1311.66821528016	25.8738219523703	20.3531649878192	20.3531649878192	18.1185248383792	12.1881487970506	12.1881487970506	8.47170201872049	8.47170201872049	5.62178062350858	5.62178062350858	3.77024652915828	3.77024652915828	-4.51	299839174.757077	25.5789689022207	12.9802533813571	7.48436633667939	213.860576129572	20.5174654598103	6.54475640591258	16.981740716219	17.7626987396895	0	0	14.7963273929209	10.4640751190684	9.96795704189442	0	49.2398456566217	37.1071115196985	24.3403505782057	6.32732007476454	14.7963273929209	46.1192120052757	0	30.3159204127605	0	38.6488645205426	17.1783336139252	66.9909907593806	0	0	21.4304624101402	23.1409746081887	0	0	43.0854041000259	16.1338307740562	0	32.1041081146301	66.9909907593806	0	11.163877938384	0	146.09	0	9.58907436814364	0	18.3591158646156	42.3164796489701	30.6372374181451	0	16.3745163206771	60.6636706846161	30.9023013748606	5.20725302477729	1.70059041783703	0	37.3914969691129	17.9484721785102	4.4150962673839	0.38839650152721	19.2793049918775	5.10480976727291	0.605166239811699	0	0.269230769230769	37	5	11	0	0	0	2	2	4	9	5	11	13	0	0	0	4	3.8856	140.7963	5.37059040089728
CHEMBL4173338	O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO	12.277706601775	-0.352485436392573	12.277706601775	0.058225724333453	0.244673670027254	409.53	378.282	409.236541852	160	0	0.250778392699544	-0.352040052006949	0.352040052006949	0.250778392699544	0.9	1.6	2.26666666666667	16.4669295862011	10.0410913283234	2.42921417214299	-2.17792058811041	2.45033764008168	-2.28046456959867	5.93666490539486	-0.128817760024473	1.34857792315325	817.349614736173	21.2359937508656	17.3238236298132	17.3238236298132	14.6269588639124	10.7352262393424	10.7352262393424	7.9537031376096	7.9537031376096	5.66427331979148	5.66427331979148	3.61892378277627	3.61892378277627	-2.7	10911304.351275	21.9957565026966	10.8996283562859	6.40381543921917	177.582874547377	10.6335772080127	0	0	5.90717972935151	5.90717972935151	0	14.7963273929209	5.4800965981212	0	0	55.3062127250833	48.9429236120212	30.6127111788315	0	14.7963273929209	11.814359458703	0	16.1136738061339	0	57.029433018778	6.54475640591258	71.2876580912455	0	0	16.1136738061339	0	0	0	23.5663688893929	16.8782188423677	0	66.4306430196449	54.5973036161545	0	0	0	90.46	0	9.58907436814364	0	17.3532847110864	18.5290295205356	45.0696861434686	11.126902983394	5.4800965981212	30.331835342308	34.8990454818591	5.20725302477729	0	0	23.1845231576183	15.0514036677463	4.92152054724216	-0.410711160726026	18.3430418935584	6.09173991922051	1.40181530867363	0	0.416666666666667	30	4	6	1	0	1	2	0	2	4	4	6	12	1	0	1	3	3.6512	115.9831	5.26121944151563
CHEMBL4102051	O=C(CCCCCCNc1ncnc2ccc(Cl)cc12)NO	10.8392220331584	-0.331056410301228	10.8392220331584	0.331056410301228	0.394611103200247	322.796	303.644	322.119653528	118	0	0.242828618179025	-0.369457749039154	0.369457749039154	0.242828618179025	1.18181818181818	2	2.81818181818182	35.4956914643315	10.1301739245368	2.03640769019976	-2.0804161226553	2.22457499034983	-2.17237289307329	6.30981956512971	-0.128814781634785	1.75568251870076	635.968598561889	15.7862462825598	12.1798953138508	12.9358242598692	10.7027086004072	7.27546520737994	7.65342968038916	5.00971673626399	5.44615251673597	3.34513656790855	3.58023367069629	2.19652731140855	2.36863033536142	-1.92	101526.917622228	16.4505050606887	8.50507020066372	4.81995692535336	133.419743359717	5.31678860400633	12.1451828525996	0	5.90717972935151	0	0	10.0017902088491	15.4480536400156	0	0	24.4425831360845	31.0407444512369	23.3744355570447	5.51670071761626	10.0017902088491	34.2289073295001	0	15.4480536400156	0	32.1041081146301	11.8615450099189	29.5490545938907	0	0	10.7968852021275	5.81786277783503	0	11.6009398902325	27.6271462019358	4.79453718407182	0	32.1041081146301	24.5264212801494	5.02263331374133	10.9029249320811	0	87.14	0	4.79453718407182	0	5.90717972935151	11.4434549366673	48.9488306075327	6.32732007476454	5.4800965981212	18.1991012053848	15.2847456459007	16.8081929150098	0	6.01289680682759	19.3021683910226	13.2447480424875	2.49209250153996	0.453349407696311	5.53438061466398	5.60835719683547	0.796451483371126	0	0.4	22	3	6	0	0	0	1	1	2	5	3	7	8	0	0	0	2	3.151	86.0519	6.11918640771921
CHEMBL4094315	O=C(CCCCCCNc1ncnc2ccc(F)cc12)NO	13.3050190731348	-0.354067587158559	13.3050190731348	0.312490777896587	0.396325216568285	306.341	287.189	306.149204068	118	0	0.242828618179025	-0.369457023900766	0.369457023900766	0.242828618179025	1.18181818181818	2	2.81818181818182	19.142144283205	10.1299077449256	2.04141582782671	-2.07835939631025	2.1962583414483	-2.17237633893648	5.88212677608004	-0.128815197207853	1.75568251870076	635.968598561889	15.7862462825598	12.1798953138508	12.1798953138508	10.7027086004072	7.27546520737994	7.27546520737994	5.00971673626399	5.00971673626399	3.34513656790855	3.34513656790855	2.19652731140855	2.19652731140855	-2.28	101526.917622228	16.0967832918412	8.233042776722	4.62710839844334	127.282012535762	5.31678860400633	17.9624036936455	0	5.90717972935151	0	0	10.0017902088491	19.8384686876904	0	0	12.841643245852	31.0407444512369	18.3518022433034	5.51670071761626	14.3922052565239	22.6279674392676	0	15.4480536400156	0	32.1041081146301	11.8615450099189	30.3436421211953	0	0	10.7968852021275	10.2082778255098	0	0	27.6271462019358	4.79453718407182	5.8172208410459	32.1041081146301	24.5264212801494	0	10.9029249320811	0	87.14	0	9.18495223174664	0	11.7244005703974	23.1416093328421	32.2280428976166	18.4600542116878	11.5464636665828	0	15.2847456459007	5.20725302477729	13.3050190731348	0	19.0662777384652	12.216652400631	2.31669567614314	-0.037708102613162	4.42712752824422	5.32218261532208	0.717086404006047	0	0.4	22	3	6	0	0	0	1	1	2	5	3	7	8	0	0	0	2	2.6367	80.9999	5.99139982823808
CHEMBL3593256	O=C(CCCCCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO	11.8659560658898	-0.493511793491501	11.8659560658898	0.243950188036137	0.244310659740951	323.305	306.169	323.111735264	124	0	0.337788902594861	-0.462095145896222	0.462095145896222	0.337788902594861	1.30434782608696	2.08695652173913	2.8695652173913	16.772169589779	10.1365531118444	2.13892914486548	-2.04164890620383	2.11740513774095	-2.21940999308479	5.92383369874403	-0.781807094390945	1.68677983121351	684.202482724493	16.6564897705629	12.3575737335074	12.3575737335074	11.1133922029302	7.21117778335157	7.21117778335157	4.96865254763222	4.96865254763222	3.27717706413224	3.27717706413224	2.0482317310124	2.0482317310124	-2.68	182388.453776106	16.6864344624396	8.08484247821507	4.64581067579509	130.861910007059	9.94411597857734	0	0	16.940581164584	0	5.96930528795185	14.6308291457425	10.274633782193	0	0	12.841643245852	29.8774697608597	17.6438519485131	12.1703334562099	29.0653216616988	22.9098864525359	0	10.6367598552467	0	32.1041081146301	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	42.4620967903989	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	28.9641974007559	18.405094737549	12.841643245852	18.1991012053848	5.4800965981212	0	9.78570219401879	9.94411597857734	9.55661648509985	0	22.9095946844662	23.0071173161227	2.40289010394964	-0.897145061458872	4.35562402032838	3.23133624463898	0.267299540186445	0	0.428571428571429	23	2	9	0	0	0	1	1	2	7	2	9	8	0	0	0	2	1.0739	76.2657	6.02227639471115
CHEMBL3594331	O=C(CCCCCCOC(=O)c1cccc2c1no[n+]2[O-])NO	11.9890607522088	-0.565594182002461	11.9890607522088	0.168157370251561	0.244310659740951	323.305	306.169	323.111735264	124	0	0.342404826899678	-0.461976857634138	0.461976857634138	0.342404826899678	1.30434782608696	2.08695652173913	2.8695652173913	16.772277062465	10.1351769737183	2.1966489272052	-2.03892487379126	2.14531300764039	-2.22102882686143	6.00291460398852	-0.781807116026928	1.73522859947415	684.202482724493	16.6564897705629	12.3575737335074	12.3575737335074	11.1302289553358	7.21716084749528	7.21716084749528	4.93846479010202	4.93846479010202	3.29363897997621	3.29363897997621	2.10088854727261	2.10088854727261	-2.68	185613.756347351	16.6864344624396	8.08484247821507	4.39350593840362	130.861910007059	9.94411597857734	5.563451491697	0	11.4238804469678	5.51670071761626	5.96930528795185	14.6308291457425	10.274633782193	0	0	18.9080103143136	29.8774697608597	11.5774848800515	6.60688196451292	29.0653216616988	22.9098864525359	0	10.6367598552467	0	32.1041081146301	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	42.4620967903989	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	34.5276488924529	12.841643245852	12.841643245852	12.1327341369232	11.5464636665828	0	9.78570219401879	9.94411597857734	9.60021569193824	0	23.0075827802633	23.1560020728114	2.08877163623907	-0.975088000230981	4.56504419491089	3.15802340033411	0.232781557067272	0	0.428571428571429	23	2	9	0	0	0	1	1	2	7	2	9	8	0	0	0	2	1.0739	76.2657	5.02826040911222
CHEMBL3917405	O=C(CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO	11.0888215803321	-0.35045170152757	11.0888215803321	0.326274976711594	0.158770513765516	518.614	484.342	518.252920188	200	0	0.242828618211543	-0.493216580418357	0.493216580418357	0.242828618211543	1	1.84210526315789	2.71052631578947	16.4893283602137	10.0880501783985	2.09313696541728	-2.1438335763858	2.26635803755506	-2.17219813156131	5.73930135959368	-0.128817989746434	1.44081372489193	1217.07778867544	26.4177920267403	21.3965547213067	21.3965547213067	18.7078412358562	12.8961496749125	12.8961496749125	8.9626838344636	8.9626838344636	5.99650935838184	5.99650935838184	4.03707367154194	4.03707367154194	-3.79	435262792.484479	27.2503123941695	14.8243637299323	8.65448057994219	222.383855202415	19.5273774654065	5.74951183328391	0	11.855519010338	0	0	10.0017902088491	15.4480536400156	0	0	43.1927846649046	48.7369300798571	29.4319544526166	38.728337817413	24.2123790702493	17.5429052850216	0	15.4480536400156	0	45.3178720436559	25.1374344975451	78.0067233163677	0	17.0068913198294	15.5337481559276	11.6357255556701	5.74951183328391	0	40.903035689562	27.4820270206978	0	43.231011098024	66.8798203329737	0	11.2573794865455	0	114.83	0	4.79453718407182	0	5.90717972935151	45.4035707264771	59.5044670696109	0	11.6769401697343	54.616609692899	16.3671341934152	24.4018204071246	17.7507065458349	0	20.1993531386689	11.8611090764043	6.32791986198287	0.91994495134475	15.921131915069	9.42667940858905	2.42648843543949	0	0.344827586206897	38	3	9	0	1	1	2	1	3	8	3	9	8	0	0	0	4	5.3249	144.1539	5.76955107862173
CHEMBL4060201	O=C(CCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO	10.8892776182906	-0.326258905618643	10.8892776182906	0.326258905618643	0.333805229547009	328.376	308.216	328.16477388	126	0	0.242828618179112	-0.346034663944331	0.346034663944331	0.242828618179112	1.25	2.125	3	16.4669123755689	10.1320775752459	2.08792507874133	-2.01970029715216	2.23580811443152	-2.17205783491259	5.89459059972824	-0.128816657463413	1.51082838142938	809.620103060779	16.7778101141225	13.2737083010311	13.2737083010311	11.7751882454787	8.01555512579321	8.01555512579321	5.65350500927553	5.65350500927553	3.92639490486691	3.92639490486691	2.67939214835544	2.67939214835544	-2.74	530930.66508584	16.1295674675377	7.69084500867592	3.77224057318087	138.440103033266	4.98397852094721	11.9744972955323	0	5.90717972935151	0	0	14.6835931439943	15.4480536400156	5.09868180830104	0	12.841643245852	18.9080103143136	36.3089408782265	11.8907715664615	10.0017902088491	16.940581164584	0	30.212516904409	0	38.6488645205426	0	30.9842178580654	0	11.2573794865455	5.4800965981212	0	0	0	35.8468530604166	11.3392935899844	0	32.1041081146301	30.9842178580654	0	22.290780921778	0	108.72	0	4.79453718407182	0	5.90717972935151	6.42082162292601	54.5188238193946	0	11.8074166728857	29.338700718446	20.0506173711427	5.20725302477729	1.91305634290753	0	22.5275031823734	13.7898552642545	4.31524489265113	-0.326258905618643	1.96283466649361	11.3241536820329	0.826944208238851	0	0.375	24	3	8	0	0	0	0	3	3	6	3	8	8	0	0	0	3	2.2773	88.1239	5.61798295742513
CHEMBL3114381	O=C(CCCCCN1C(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2S1(=O)=O)NO	12.8536216483966	-4.10358210217946	12.8536216483966	0.011117437473408	0.21308468842187	476.467	456.307	476.1001846	174	0	0.268971537805211	-0.321952576148323	0.321952576148323	0.268971537805211	1.06060606060606	1.75757575757576	2.39393939393939	32.2334394645529	10.1313687039391	2.40457154187471	-2.14281946818215	2.32514312507396	-2.30579648715182	7.8989468081635	-0.384441351268029	1.68330820647425	1211.0706063929	24.1729976285079	17.1846129004709	18.0011094813986	15.6451028390212	9.84755509838478	11.2876184271854	7.19701258990809	9.02774475077406	4.99450842518173	6.81675898781778	3.28556370138386	4.91826288147016	-3.84	17607777.8086934	23.8154023212011	9.74901147091422	5.15196823051696	187.908351291344	5.31678860400633	4.89548347551778	0	5.90717972935151	27.5250368867942	0	29.7051828457583	18.2031095737464	0	0	6.42082162292601	43.1734785881601	36.3491499321424	10.4867625405147	32.9319726101394	39.1196028908292	0	9.78531258941744	0	30.5787699672218	11.8615450099189	63.7057907313908	0	0	10.7968852021275	11.3747725493671	0	0	47.1198726431872	14.8178283374794	10.1143182687656	46.3992638432417	47.3600529547491	0	0	0	176.02	32.6681413902798	32.91572680531	0	40.3627370371175	19.262464868778	4.30521599129623	47.9446660773525	0	0	5.31678860400633	5.20725302477729	26.4629080425205	0	45.8844792247877	21.7012040432234	1.60163255614717	-1.82197551961843	8.79162707786153	1.30208150041433	-0.068374823156847	-4.10358210217946	0.25	33	3	12	0	1	1	2	0	2	8	3	13	9	0	0	0	3	2.0574	114.1111	4.90483064856825
CHEMBL3114370	O=C(CCCCCN1C(=O)c2ccc(NC(=O)c3ccccc3)cc2S1(=O)=O)NO	12.8161446052378	-4.01347152672797	12.8161446052378	0.011608609110413	0.333216772888424	431.47	410.302	431.115106392	158	0	0.268508742418769	-0.321952633887592	0.321952633887592	0.268508742418769	1	1.73333333333333	2.43333333333333	32.2334391810321	10.1346881992004	2.40428540854511	-2.14280956897717	2.32419033148467	-2.30579594463885	7.89894362672494	-0.128826144520317	1.68247153646921	1069.20432054433	21.7254038713152	15.9982529932328	16.8147495741606	14.3405723863809	9.34811632644173	10.7881796552424	6.7590541842655	8.58978634513148	4.6901742715594	6.51242483419546	3.14057029662218	4.77326947670849	-3.24	5078482.44782078	21.4684190103315	9.05578617460108	4.49570683128555	173.255375568845	5.31678860400633	4.89548347551778	0	5.90717972935151	21.8376506121106	0	19.5908645769928	18.2031095737464	0	0	24.6199228283108	43.1734785881601	24.2164157952191	5.563451491697	28.0086615613217	33.4322166161457	0	9.78531258941744	0	30.5787699672218	11.8615450099189	59.6578395310869	0	0	10.7968852021275	5.68738627468356	0	0	42.1965615943695	14.8178283374794	0	46.3992638432417	53.4264200232107	0	0	0	132.88	21.8376506121106	22.8014085365444	0	35.0190790000884	24.825916360475	4.30521599129623	23.679197803506	30.331835342308	0	5.31678860400633	5.20725302477729	26.4443707328993	0	35.6844939495287	11.0911234037831	2.2896212228777	-1.51626319703558	12.6471154770323	1.46795188008611	-0.011608609110413	-4.01347152672797	0.25	30	3	9	0	1	1	2	0	2	6	3	10	8	0	0	0	3	2.1492	107.4567	4.89859664944467
CHEMBL3114378	O=C(CCCCCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2S1(=O)=O)NO	12.7768799043569	-4.00003402672798	12.7768799043569	0.006469720221524	0.32943818970447	437.499	418.347	437.071527328	154	0	0.268508742418823	-0.321253449366712	0.321253449366712	0.268508742418823	1.13793103448276	1.93103448275862	2.62068965517241	32.233455912421	10.1413373565727	2.40437571523827	-2.14262112087309	2.32517918155069	-2.30579019104194	7.89895061404592	-0.128825985832584	1.67499546440335	1033.870814619	21.0182970901287	15.2518007453175	16.8847939071729	13.8405723863809	8.8326009308077	11.1523170708632	6.37033020067445	9.1487565545393	4.39916406609875	7.0900442956094	2.94823202026022	5.19987880658903	-2.76	3658649.45073857	20.9610554614835	8.72001572964577	4.4673940165513	170.895738839256	5.31678860400633	4.89548347551778	0	5.90717972935151	21.8376506121106	0	19.5908645769928	18.2031095737464	0	11.3367858779347	12.4871886913876	42.4871742901644	18.6529643035221	10.4405986853983	28.0086615613217	44.7690024940804	0	9.78531258941744	0	30.5787699672218	11.8615450099189	46.1524967981723	0	0	10.7968852021275	5.68738627468356	0	11.3367858779347	42.1965615943695	14.8178283374794	0	45.712959545246	40.6073815882917	0	0	0	132.88	21.8376506121106	22.8014085365444	0	35.0190790000884	24.1396120624793	4.30521599129623	35.0159836814408	17.5127969073891	0	5.31678860400633	5.20725302477729	26.3678989443063	1.26094007572816	36.0026814843294	12.8359144498589	1.88365615962738	-1.47770476780014	7.56777588866234	1.48200817890382	-0.006469720221524	-4.00003402672798	0.277777777777778	29	3	9	0	1	1	1	1	2	7	3	11	8	0	0	0	3	2.2107	105.3337	5.03245202378114
CHEMBL3621287	O=C(CCCCCNC(=O)Cn1cnc2c(N3CCOCC3)nc(Nc3ccccc3)nc21)NO	12.5610295436152	-0.402237846581537	12.5610295436152	0.077142610309097	0.18169322066663	482.545	452.305	482.23900144	186	0	0.242828627523282	-0.37777585747941	0.37777585747941	0.242828627523282	1.02857142857143	1.82857142857143	2.6	16.4782237350703	10.1643581061363	2.21013172799487	-2.27681601799662	2.2606189867253	-2.3669962797356	5.86572597671669	-0.128940575037217	1.4516186277002	1131.25664785036	24.4596083899972	19.4431958713946	19.4431958713946	17.1353615907848	11.7108777935009	11.7108777935009	8.20154381930535	8.20154381930535	5.62746971242995	5.62746971242995	3.82884737608464	3.82884737608464	-3.77	117490876.294786	24.357599219898	12.0850371841757	6.64101065650465	202.215993829271	24.8374495404545	6.54475640591258	16.981740716219	17.7626987396895	0	0	14.7963273929209	10.4640751190684	9.96795704189442	0	24.6199228283108	24.9743773827752	31.7424771153473	19.5410840037904	19.533190346721	40.4318257305921	0	30.3159204127605	0	32.2280428976166	43.0647314816204	36.6591554170726	0	0	21.0135835369843	17.4535883335051	0	0	69.3886808408768	20.8706937278563	0	25.683286491704	36.6591554170726	0	11.163877938384	0	146.53	5.90717972935151	9.58907436814364	0	18.8727577581901	62.1989347668951	18.5290295205356	0	16.3745163206771	30.331835342308	25.5014439807576	14.9280944995245	7.20651644852085	0	39.6423416347944	14.6475572459003	3.68880514443253	0.587184604497661	9.66593623128939	4.0292647168074	3.19906064042418	0	0.434782608695652	35	4	12	0	1	1	1	2	3	10	4	12	11	0	1	1	4	1.5885	129.4866	5.19111413264019
CHEMBL3621292	O=C(CCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO	12.5616994263653	-0.407168496174344	12.5616994263653	0.051573039888336	0.115695844242183	488.552	460.328	488.228436756	186	0	0.242828627523282	-0.354550297846497	0.354550297846497	0.242828627523282	0.833333333333333	1.52777777777778	2.22222222222222	16.4669469689049	10.1643614753178	2.15565097627605	-2.10945551302089	2.25223993773714	-2.28000132613053	5.87779709404962	-0.128940442589098	1.46908726270529	1294.92053952109	25.1667151711838	19.6460582066327	19.6460582066327	17.6185248383792	11.6881487970506	11.6881487970506	8.11814862812722	8.11814862812722	5.37178062350858	5.37178062350858	3.59346983386164	3.59346983386164	-4.51	184250386.804122	24.6094054003661	12.2683985814966	6.76350371925021	207.495634015176	20.5174654598103	6.54475640591258	16.981740716219	17.7626987396895	0	0	14.7963273929209	10.4640751190684	9.96795704189442	0	42.8190240336957	37.1071115196985	24.3403505782057	6.32732007476454	14.7963273929209	46.1192120052757	0	30.3159204127605	0	32.2280428976166	17.1783336139252	66.9909907593806	0	0	21.4304624101402	23.1409746081887	0	0	43.0854041000259	16.1338307740562	0	25.683286491704	66.9909907593806	0	11.163877938384	0	146.09	5.90717972935151	9.58907436814364	0	18.8727577581901	35.8956580260441	24.2164157952191	0	16.3745163206771	60.6636706846161	30.9023013748606	5.20725302477729	1.6847996904991	0	37.3217233684914	17.8981074317908	4.36996588248794	0.322518156391999	19.2333938751689	3.96234648432801	0.54047844417513	0	0.24	36	5	11	0	0	0	2	2	4	9	5	11	12	0	0	0	4	3.4955	136.1793	5.66958622665081
CHEMBL4580198	O=C(CCCCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1	11.8898975550117	0.043876892642606	11.8898975550117	0.043876892642606	0.449573743256125	397.906	373.714	397.155704688	146	0	0.223868610071513	-0.505319639578722	0.505319639578722	0.223868610071513	1.07142857142857	1.89285714285714	2.71428571428571	35.4956919478683	10.0954036271882	2.10516610731721	-2.1016059816886	2.3219353270364	-2.1518448648265	6.35266730445563	-0.1158479699896	1.35664548072272	931.718112668181	19.7693739456852	15.6194330642989	16.3753620103174	13.6478670455408	9.45610810233082	9.83407257534006	6.66732834172688	7.07452846846748	4.52482531138563	4.83753431987393	3.0530061695266	3.33720966776409	-2.63	2467301.09906404	20.1132351345965	10.0620472378978	5.43896781376453	169.303151085356	15.7401046028534	11.2662125509002	0	5.90717972935151	0	0	9.77851570501903	0	0	0	36.2208627185433	49.7182349940726	35.799483581297	5.02263331374133	9.90106457891253	34.0984308263486	0	10.3007671249535	0	32.2280428976166	11.8615450099189	65.3138649247443	0	5.74951183328391	10.6335772080127	5.68738627468356	5.74951183328391	11.6009398902325	22.542442051052	11.3392935899844	0	31.246737983401	54.727780119306	5.02263331374133	10.9029249320811	0	74.25	0	9.90106457891253	0	11.6566915626354	23.5049120601962	42.444283255536	0	18.3295777085363	36.3982024107697	15.6175557289599	11.6009398902325	0	6.28639469227013	16.1072278821724	17.9321018537635	2.08997900550022	0.215250082345002	14.9039327695105	4.91930055819973	1.32359093401634	0	0.272727272727273	28	3	5	0	0	0	2	1	3	4	3	6	9	0	0	0	3	4.8825	113.6642	5.08092190762393
CHEMBL3763444	O=C(CCCCCNc1nc(Cl)nc2c1ncn2Cc1ccccc1)NO	10.964265892302	-0.36462431999251	10.964265892302	0.166137543796725	0.225088049816952	388.859	367.691	388.141451592	142	0	0.242828627523238	-0.3680628260004	0.3680628260004	0.242828627523238	1.14814814814815	1.96296296296296	2.74074074074074	35.4957019282766	10.1641640300743	2.12367322119477	-2.07692044856724	2.21453726463644	-2.17385295721365	6.28339799113972	-0.128812909634657	1.63138681776345	899.508168996102	19.0622671644987	14.7290230432299	15.4849519892484	13.169035095596	8.76232328580034	9.14028775880956	6.14394409819755	6.48200580008895	4.13010296997723	4.29913382092294	2.78679158394334	2.95136116945354	-2.71	1781758.54138751	19.0627397878449	9.29151021680781	5.14654968756827	161.115617454337	9.88388825179769	0	16.981740716219	11.1907660493958	0	0	10.0017902088491	10.4640751190684	9.96795704189442	0	36.7526569652341	30.0060346277815	12.9655780288386	12.8720764806771	10.0017902088491	34.489860335803	0	24.9991318087542	0	32.2280428976166	11.8615450099189	47.5061932288139	0	0	10.7968852021275	5.81786277783503	0	11.6009398902325	37.1782243706743	11.3392935899844	0	31.246737983401	36.6591554170726	5.28358632004426	11.163877938384	0	104.96	0	4.79453718407182	0	11.1907660493958	42.9128967738962	18.405094737549	0	11.8074166728857	34.8989349900994	20.268724166848	16.8081929150098	1.94137745487406	6.09760743065497	23.9823949091627	11.8729186137157	4.13455635710314	0.237146907016813	10.0592011372068	4.4607346865118	1.32517361486517	0	0.333333333333333	27	3	8	0	0	0	1	2	3	7	3	9	9	0	0	0	3	3.0057	102.7639	5.54821356447571
CHEMBL3594296	O=C(CCCCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO	11.8196950551086	-0.518101641891324	11.8196950551086	0.220223765432099	0.252858965665242	309.278	294.158	309.0960852	118	0	0.3377889026005	-0.462095144202281	0.462095144202281	0.3377889026005	1.36363636363636	2.18181818181818	2.95454545454545	16.7721680129964	10.1626072664811	2.13914369989511	-2.03930340631434	2.11566395226506	-2.2194336433856	5.92384510167027	-0.78180708484034	1.75319971079354	668.839221528276	15.9493829893763	11.6504669523208	11.6504669523208	10.6133922029302	6.71117778335157	6.71117778335157	4.61509915703894	4.61509915703894	3.02717706413224	3.02717706413224	1.87145503571576	1.87145503571576	-2.68	111509.040231283	15.7040132680265	7.36308568905162	3.91645948457137	124.496967892663	9.94411597857734	0	0	16.940581164584	0	5.96930528795185	14.6308291457425	10.274633782193	0	0	0	36.2982913837857	17.6438519485131	12.1703334562099	29.0653216616988	22.9098864525359	0	10.6367598552467	0	25.683286491704	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	36.0412751674729	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	34.5276488924529	19.262464868778	0	18.1991012053848	5.4800965981212	0	9.78570219401879	9.94411597857734	9.497177379391	0	22.8391966568582	22.9566734250683	2.34102939812317	-0.954655706647048	4.31143979883522	2.12224861627244	0.220223765432099	0	0.384615384615385	22	2	9	0	0	0	1	1	2	7	2	9	7	0	0	0	2	0.6838	71.6487	4.9051796196452
CHEMBL3594330	O=C(CCCCCOC(=O)c1cccc2c1no[n+]2[O-])NO	11.9427997414275	-0.590184030402284	11.9427997414275	0.154737841940674	0.252858965665242	309.278	294.158	309.0960852	118	0	0.342404826905317	-0.461976855940195	0.461976855940195	0.342404826905317	1.36363636363636	2.18181818181818	2.95454545454545	16.7722754698097	10.1551375005906	2.19675739802616	-2.03644049747559	2.14422278005141	-2.22106334668813	6.00291838809577	-0.78180710627888	1.80826318690992	668.839221528276	15.9493829893763	11.6504669523208	11.6504669523208	10.6302289553358	6.71716084749528	6.71716084749528	4.58491139950875	4.58491139950875	3.04363897997621	3.04363897997621	1.92411185197598	1.92411185197598	-2.68	113481.349130223	15.7040132680265	7.36308568905162	3.69782885227315	124.496967892663	9.94411597857734	5.563451491697	0	11.4238804469678	5.51670071761626	5.96930528795185	14.6308291457425	10.274633782193	0	0	6.06636706846161	36.2982913837857	11.5774848800515	6.60688196451292	29.0653216616988	22.9098864525359	0	10.6367598552467	0	25.683286491704	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	36.0412751674729	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	34.5276488924529	19.262464868778	0	18.1991012053848	5.4800965981212	0	9.78570219401879	9.94411597857734	9.53841867612337	0	22.9377537549845	23.1010195025487	2.021132289044	-1.03405268565317	4.52640736706452	2.05694864690851	0.185705782312926	0	0.384615384615385	22	2	9	0	0	0	1	1	2	7	2	9	7	0	0	0	2	0.6838	71.6487	4.77237035042899
CHEMBL3951291	O=C(CCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO	11.1173726667774	-0.371059733307234	11.1173726667774	0.29486155370693	0.17950528263827	504.587	472.331	504.237270124	194	0	0.242828636052348	-0.493216578729875	0.493216578729875	0.242828636052348	1.02702702702703	1.89189189189189	2.75675675675676	16.4893427206652	10.088055684676	2.09338980701354	-2.1436172878905	2.26600326294268	-2.17322874569719	5.73931535938991	-0.128825451932765	1.47859901124229	1200.6949587604	25.7106852455538	20.6894479401201	20.6894479401201	18.2078412358562	12.3961496749125	12.3961496749125	8.60913044387033	8.60913044387033	5.74650935838184	5.74650935838184	3.86029697624531	3.86029697624531	-3.79	267328213.602299	26.2780585290583	14.0770048839634	8.38498042756909	216.018913088018	19.5273774654065	5.74951183328391	0	11.855519010338	0	0	10.0017902088491	15.4480536400156	0	0	30.3511414190526	55.1577517027831	29.4319544526166	38.728337817413	24.2123790702493	17.5429052850216	0	15.4480536400156	0	38.8970504207299	25.1374344975451	78.0067233163677	0	17.0068913198294	15.5337481559276	11.6357255556701	5.74951183328391	0	40.903035689562	27.4820270206978	0	36.810189475098	66.8798203329737	0	11.2573794865455	0	114.83	0	4.79453718407182	0	5.90717972935151	51.8243923494031	46.6628238237589	0	11.6769401697343	54.616609692899	16.3671341934152	24.4018204071246	17.6771618840396	0	20.207908077554	11.8648404038797	6.27710059629981	0.867373524318845	15.8481248610663	8.24133703319836	2.34948695297681	0	0.321428571428571	37	3	9	0	1	1	2	1	3	8	3	9	7	0	0	0	4	4.9348	139.5369	5.09097914578884
CHEMBL4060602	O=C(CCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO	10.8967858484848	-0.341984760210354	10.8967858484848	0.340539742577982	0.350394348737554	314.349	296.205	314.149123816	120	0	0.242828627570881	-0.346034663944331	0.346034663944331	0.242828627570881	1.30434782608696	2.21739130434783	3.08695652173913	16.4669113971489	10.156528201495	2.08831091459329	-2.01539481538546	2.23550161054837	-2.1728055595749	5.89458865755276	-0.128816984765571	1.58169285926207	793.975235738937	16.070703332936	12.5666015198445	12.5666015198445	11.2751882454787	7.51555512579321	7.51555512579321	5.29995161868225	5.29995161868225	3.67639490486691	3.67639490486691	2.5026154530588	2.5026154530588	-2.74	324647.403468003	15.1670698411084	7.01326068105937	3.5398945453657	132.07516091887	4.98397852094721	11.9744972955323	0	5.90717972935151	0	0	14.6835931439943	15.4480536400156	5.09868180830104	0	6.42082162292601	18.9080103143136	36.3089408782265	11.8907715664615	10.0017902088491	16.940581164584	0	30.212516904409	0	32.2280428976166	0	30.9842178580654	0	11.2573794865455	5.4800965981212	0	0	0	35.8468530604166	11.3392935899844	0	25.683286491704	30.9842178580654	0	22.290780921778	0	108.72	0	4.79453718407182	0	5.90717972935151	6.42082162292601	48.0980021964686	6.32732007476454	11.6769401697343	23.1418571468329	20.0506173711427	5.20725302477729	1.8770276675485	0	22.4965480463947	13.7472957660384	4.2647383535109	-0.341984760210354	1.95259133280248	10.0572484937642	0.779868433484505	0	0.333333333333333	23	3	8	0	0	0	0	3	3	6	3	8	7	0	0	0	3	1.8872	83.5069	4.72584215073632
CHEMBL4471187	O=C(CCCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1	11.8870524167933	0.019657258485236	11.8870524167933	0.019657258485236	0.500780543693333	383.879	361.703	383.140054624	140	0	0.223869449352124	-0.505319639578722	0.505319639578722	0.223869449352124	1.11111111111111	1.92592592592593	2.74074074074074	35.4956918969368	10.0965569984216	2.10575739333086	-2.10188049483993	2.32184400724781	-2.16115441444184	6.35266500469534	-0.115839364118732	1.4104354544185	915.948712202052	19.0622671644987	14.9123262831124	15.6682552291308	13.1478670455408	8.95610810233082	9.33407257534005	6.3137749511336	6.72097507787421	4.27482531138563	4.58753431987393	2.87622947422996	3.16043297246745	-2.63	1510680.38460294	19.1404742564788	9.34803997627888	5.18477838839753	162.93820897096	15.7401046028534	11.2662125509002	0	5.90717972935151	0	0	9.77851570501903	0	0	0	29.8000410956173	49.7182349940726	35.799483581297	5.02263331374133	9.90106457891253	34.0984308263486	0	10.3007671249535	0	25.8072212746906	11.8615450099189	65.3138649247443	0	5.74951183328391	10.6335772080127	5.68738627468356	5.74951183328391	11.6009398902325	22.542442051052	11.3392935899844	0	24.825916360475	54.727780119306	5.02263331374133	10.9029249320811	0	74.25	0	9.90106457891253	0	11.6566915626354	29.0683635518932	30.460010140913	0	18.3295777085363	36.3982024107697	15.6175557289599	11.6009398902325	0	6.27471238420255	16.0940750271252	17.8455469400669	2.04657056026159	0.176822887804025	14.8320581021395	3.76770336069784	1.24028851548016	0	0.238095238095238	27	3	5	0	0	0	2	1	3	4	3	6	8	0	0	0	3	4.4924	109.0472	5.07572071393812
CHEMBL3594295	O=C(CCCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO	11.7635383597884	-0.551890090912908	11.7635383597884	0.148759999370119	0.257513718323816	295.251	282.147	295.080435136	112	0	0.337788904136535	-0.462094915866161	0.462094915866161	0.337788904136535	1.42857142857143	2.23809523809524	3	16.7721665015692	10.1733471453756	2.13964957257488	-2.03620240228529	2.11401271548968	-2.21951254458614	5.92389857273748	-0.781807075038068	1.83049584456915	653.480224303772	15.2422762081898	10.9433601711343	10.9433601711343	10.1133922029302	6.21117778335157	6.21117778335157	4.26154576644567	4.26154576644567	2.77717706413224	2.77717706413224	1.69467834041912	1.69467834041912	-2.68	68042.2870906784	14.7233623531328	6.65911364455243	3.6614696010457	118.132025778266	9.94411597857734	0	0	16.940581164584	0	5.96930528795185	14.6308291457425	10.274633782193	0	0	0	29.8774697608597	17.6438519485131	12.1703334562099	29.0653216616988	22.9098864525359	0	10.6367598552467	0	19.262464868778	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	29.6204535445468	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	34.5276488924529	12.841643245852	0	23.679197803506	0	0	9.78570219401879	9.94411597857734	9.41928925120525	0	22.7548048644002	22.8979663115929	2.26034855275042	-1.03454986459055	4.25521612247848	1.13149809612652	0.148759999370119	0	0.333333333333333	21	2	9	0	0	0	1	1	2	7	2	9	6	0	0	0	2	0.2937	67.0317	4.89619627904404
CHEMBL3594329	O=C(CCCCOC(=O)c1cccc2c1no[n+]2[O-])NO	11.8866430461073	-0.623972479423868	11.8866430461073	0.114242016250945	0.257513718323816	295.251	282.147	295.080435136	112	0	0.342404828441341	-0.461976627603993	0.461976627603993	0.342404828441341	1.42857142857143	2.23809523809524	3	16.77227397229	10.1609850286707	2.19705748944153	-2.03316108101935	2.14306710021039	-2.22118636367075	6.00294440546131	-0.781807097103413	1.89353651756418	653.480224303771	15.2422762081898	10.9433601711343	10.9433601711343	10.1302289553358	6.21716084749528	6.21716084749528	4.23135800891548	4.23135800891548	2.79363897997621	2.79363897997621	1.74733515667934	1.74733515667934	-2.68	69241.7357949876	14.7233623531328	6.65911364455243	3.45120581826876	118.132025778266	9.94411597857734	5.563451491697	0	11.4238804469678	5.51670071761626	5.96930528795185	14.6308291457425	10.274633782193	0	0	6.06636706846161	29.8774697608597	11.5774848800515	6.60688196451292	29.0653216616988	22.9098864525359	0	10.6367598552467	0	19.262464868778	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	29.6204535445468	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	34.5276488924529	12.841643245852	0	23.679197803506	0	0	9.78570219401879	9.94411597857734	9.45750296885485	0	22.8542129570476	23.0366210734607	1.93249056922464	-1.11592478871204	4.47779739839989	1.07639113880681	0.114242016250945	0	0.333333333333333	21	2	9	0	0	0	1	1	2	7	2	9	6	0	0	0	2	0.2937	67.0317	4.84771165561694
CHEMBL3980203	O=C(CCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO	11.154507323868	-0.400044634927294	11.154507323868	0.248107940412608	0.199630173283387	490.56	460.32	490.22162006	188	0	0.242830859617526	-0.493216351554259	0.493216351554259	0.242830859617526	1.05555555555556	1.91666666666667	2.77777777777778	16.4894163228302	10.0880593957795	2.09398246142995	-2.14322551377876	2.26555578510971	-2.1762199110089	5.73938099136468	-0.128830539023769	1.51702365464086	1184.33053268379	25.0035784643672	19.9823411589336	19.9823411589336	17.7078412358562	11.8961496749125	11.8961496749125	8.25557705327705	8.25557705327705	5.49650935838184	5.49650935838184	3.68352028094867	3.68352028094867	-3.79	164049951.007517	25.3073232298504	13.3390002955468	7.60709150983497	209.653970973622	19.5273774654065	5.74951183328391	0	11.855519010338	0	0	10.0017902088491	15.4480536400156	0	0	30.3511414190526	48.7369300798571	29.4319544526166	38.728337817413	24.2123790702493	17.5429052850216	0	15.4480536400156	0	32.4762287978039	25.1374344975451	78.0067233163677	0	17.0068913198294	15.5337481559276	11.6357255556701	5.74951183328391	0	40.903035689562	27.4820270206978	0	30.389367852172	66.8798203329737	0	11.2573794865455	0	114.83	5.90717972935151	4.79453718407182	0	6.42082162292601	57.573904182687	28.071668744623	0	11.6769401697343	54.616609692899	21.3511127143624	19.4178418861774	17.5823228636651	0	20.2216325646101	11.8705245394289	6.21175572124877	0.795566615151884	15.7566080605591	7.15461972182623	2.24030324684326	0	0.296296296296296	36	3	9	0	1	1	2	1	3	8	3	9	6	0	0	0	4	4.5447	134.9199	4.99567862621736
CHEMBL1927741	O=C(CCCCl)Nc1ccc2c(c1NC(=O)CCCCl)C(=O)c1ccccc1C2=O	13.2251410192942	-0.384536529632429	13.2251410192942	0.076913746465665	0.501728007079386	447.318	427.158	446.08001248	156	0	0.223988391283626	-0.324267040820804	0.324267040820804	0.223988391283626	0.733333333333333	1.3	1.9	35.4967541694376	9.82475775322677	2.32949243617046	-2.22674983441786	2.36558905334964	-2.25254300924169	6.31230432064079	-0.116750898924873	2.06662205026662	1020.19228009273	21.6729976285079	16.095664410131	17.6075223021679	14.4727642104369	9.54615971765171	10.6152046853014	6.79593959958533	7.55186854560378	4.70679179314814	5.24131427697298	3.2899757732825	3.55723701519492	-2.7	5109606.25046852	21.9957565026966	9.86953490962602	4.55013020476413	183.484432537152	10.6335772080127	0	11.5664898927299	11.814359458703	0	0	19.1781487362873	0	0	23.201879780465	24.2654682738464	24.9743773827752	41.2920046108837	16.9382240410641	19.1781487362873	57.957501681265	0	0	0	25.683286491704	22.3935840979533	58.6520083775576	0	0	10.6335772080127	11.3747725493671	0	23.201879780465	35.1408562413736	9.58907436814364	0	57.5261668266357	36.3982024107697	0	0	0	92.34	0	19.1781487362873	0	64.287619621743	30.1651016274897	0	12.1327341369232	24.2654682738464	0	10.6335772080127	23.201879780465	0	11.3096739577406	50.8259523364876	5.41970006263822	1.21813120439143	-0.709528101911677	9.54963251926628	1.27532691027641	0	0	0.272727272727273	30	2	6	1	0	1	2	0	2	4	2	8	8	0	0	0	3	4.377	116.9164	5.40450377817443
CHEMBL3593628	O=C(CCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1	13.2386648683872	-1.41445537892771	13.2386648683872	0.197651958931721	0.411660768273491	504.337	482.161	503.069197524	168	0	0.292038825375516	-0.338328886505344	0.338328886505344	0.292038825375516	1.125	1.84375	2.53125	79.9187313162091	10.0657758368812	2.54285778184092	-2.32170772432579	2.45757432260288	-2.47041347460822	9.10300907419536	-0.256359290883101	1.37965835872727	1036.46171492365	22.7169677028779	17.0977256877751	18.6837222268898	15.4415260176848	10.1869558584724	10.9799541280298	7.45532750877346	8.37100303756515	5.34795888364977	5.84121052236681	3.8335885197213	4.19467378017879	-2.79	19754147.01211	22.4055845877542	9.37113444994515	4.26398244399146	192.313290816348	19.6904242424569	0	0	5.90717972935151	17.6014706112736	0	19.5908645769928	5.4800965981212	0	0	15.9299438979493	55.3062127250833	34.2525868027486	18.9011502037094	29.0645904845929	45.026255635371	0	5.4800965981212	0	25.0495760213486	29.9752186697952	58.0641919784577	0	0	15.696794932978	11.3747725493671	0	15.9299438979493	42.6873125477702	24.8499114283143	0	35.1839050362438	46.9372889950637	0	0	0	117.2	11.6942908819221	14.3836115522155	0	23.798632573326	37.430179724245	16.580927413442	12.1327341369232	22.5127404658949	18.1991012053848	21.2467325019557	14.6809789323774	12.4914650824655	3.44596876517077	38.5492195609751	11.4035117854051	3.74280192132994	-2.53525512809	11.6602907636192	1.36268045639949	1.21265012605822	0	0.318181818181818	32	3	9	0	2	2	2	0	2	6	3	10	6	0	1	1	4	2.9233	118.2524	5.1007268126824
CHEMBL4586740	O=C(CCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1	11.8862036305733	-0.01500295463048	11.8862036305733	0.01500295463048	0.547948192267051	369.852	349.692	369.12440456	134	0	0.223917880290113	-0.505319639578709	0.505319639578709	0.223917880290113	1.15384615384615	1.96153846153846	2.76923076923077	35.4956918460101	10.0974222153625	2.10686370954333	-2.10228451183838	2.32174055682223	-2.17909557929534	6.3526634561653	-0.115810726128319	1.47330627349303	900.20181168504	18.3551603833121	14.2052195019258	14.9611484479443	12.6478670455408	8.45610810233082	8.83407257534005	5.96022156054033	6.36742168728093	4.02482531138563	4.33753431987393	2.71461782187828	2.99882132011577	-2.63	923560.945190108	18.1697832318191	8.64800563939514	4.50409687392712	156.573266856563	15.7401046028534	11.2662125509002	0	5.90717972935151	0	0	9.77851570501903	0	0	0	29.8000410956173	43.2974133711466	35.799483581297	5.02263331374133	9.90106457891253	34.0984308263486	0	10.3007671249535	0	19.3863996517646	11.8615450099189	65.3138649247443	0	5.74951183328391	10.6335772080127	5.68738627468356	5.74951183328391	11.6009398902325	22.542442051052	11.3392935899844	0	18.405094737549	54.727780119306	5.02263331374133	10.9029249320811	0	74.25	0	9.90106457891253	0	11.6566915626354	42.0339415807318	11.0736104891484	0	18.3295777085363	36.3982024107697	15.6175557289599	11.6009398902325	0	6.2610224671498	16.0807735642032	17.7293417006662	1.9885768615696	0.123256912432113	14.741894055793	2.74388834696573	1.10902386899817	0	0.2	26	3	5	0	0	0	2	1	3	4	3	6	7	0	0	0	3	4.1023	104.4302	5.11350927482752
CHEMBL3594294	O=C(CCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO	11.6939062893676	-0.600226284958428	11.6939062893676	0.032402289619552	0.257287895654631	281.224	270.136	281.064785072	106	0	0.33778911205489	-0.462079455863462	0.462079455863462	0.33778911205489	1.5	2.3	3.05	16.7721652847259	10.175699004805	2.14078708582169	-2.03211849199282	2.11236300280821	-2.21982723842253	5.92414346292918	-0.78180706596152	1.92089371933543	638.12021218248	14.5351694270032	10.2362533899477	10.2362533899477	9.61339220293019	5.71117778335157	5.71117778335157	3.9079923758524	3.9079923758524	2.52717706413224	2.52717706413224	1.53978505145186	1.53978505145186	-2.68	41606.4939914232	13.7447630670658	5.97461991719264	3.00747549259876	111.767083663869	9.94411597857734	0	0	16.940581164584	0	5.96930528795185	14.6308291457425	10.274633782193	0	0	0	23.4566481379337	17.6438519485131	12.1703334562099	29.0653216616988	22.9098864525359	0	10.6367598552467	0	12.841643245852	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	23.1996319216208	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	40.9484705153789	0	0	23.679197803506	0	0	9.78570219401879	9.94411597857734	9.31259981314812	0	22.6510285818155	22.8283975244805	2.15155404202728	-1.151091384799	4.18187409530438	0.326568371737022	0.032402289619552	0	0.272727272727273	20	2	9	0	0	0	1	1	2	7	2	9	5	0	0	0	2	-0.0964	62.4147	5.18177410638605
CHEMBL3594298	O=C(CCCOC(=O)c1cccc2c1no[n+]2[O-])NO	11.8170109756866	-0.672308673469387	11.8170109756866	0.002115693499622	0.257287895654631	281.224	270.136	281.064785072	106	0	0.342405036355304	-0.461961167598966	0.461961167598966	0.342405036355304	1.5	2.3	3.05	16.7722729059547	10.1626716935956	2.19781939320775	-2.0289236722796	2.141778904342	-2.22165376639055	6.00307043292923	-0.781807086214883	1.99361713981139	638.12021218248	14.5351694270032	10.2362533899477	10.2362533899477	9.6302289553358	5.71716084749528	5.71716084749528	3.8778046183222	3.8778046183222	2.54363897997621	2.54363897997621	1.59244186771208	1.59244186771208	-2.68	42342.8593802934	13.7447630670658	5.97461991719264	2.82966364937331	111.767083663869	9.94411597857734	5.563451491697	0	11.4238804469678	5.51670071761626	5.96930528795185	14.6308291457425	10.274633782193	0	0	6.06636706846161	23.4566481379337	11.5774848800515	6.60688196451292	29.0653216616988	22.9098864525359	0	10.6367598552467	0	12.841643245852	6.60688196451292	28.9698057218591	0	0	10.3831889762057	0	0	0	28.847283263719	9.53140013787187	5.20725302477729	23.1996319216208	22.8281401422782	0	11.0334014352325	0	128.6	11.8764850173034	14.7963273929209	0	40.9484705153789	0	0	23.679197803506	0	0	9.78570219401879	9.94411597857734	9.34684199238312	0	22.7517409124399	22.9597640269249	1.81239757179783	-1.23522677385412	4.41522742022021	0.284703876921139	-0.002115693499622	0	0.272727272727273	20	2	9	0	0	0	1	1	2	7	2	9	5	0	0	0	2	-0.0964	62.4147	4.87224748416703
CHEMBL3942555	O=C(CCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO	11.2032351065553	-0.443435072999638	11.2032351065553	0.172048779369141	0.217726787824621	476.533	448.309	476.205969996	182	0	0.242959604031628	-0.493201027160211	0.493201027160211	0.242959604031628	1.08571428571429	1.94285714285714	2.8	16.4897739259777	10.088062482564	2.09522089269731	-2.14248422039207	2.26494672944225	-2.18441233324531	5.73973096998815	-0.128921705751823	1.55554457801446	1167.98401980609	24.2964716831807	19.275234377747	19.275234377747	17.2078412358562	11.3961496749125	11.3961496749125	7.90202366268378	7.90202366268378	5.24650935838184	5.24650935838184	3.52862699198141	3.52862699198141	-3.79	100792962.903584	24.3382344779536	12.6108635069814	7.34535858606829	203.289028859225	19.5273774654065	5.74951183328391	0	11.855519010338	0	0	10.0017902088491	15.4480536400156	0	0	30.3511414190526	42.3161084569311	29.4319544526166	38.728337817413	24.2123790702493	17.5429052850216	0	15.4480536400156	0	26.0554071748779	25.1374344975451	78.0067233163677	0	17.0068913198294	15.5337481559276	11.6357255556701	5.74951183328391	0	40.903035689562	27.4820270206978	0	23.968546229246	66.8798203329737	0	11.2573794865455	0	114.83	5.90717972935151	4.79453718407182	0	6.42082162292601	51.153082559761	28.071668744623	0	11.6769401697343	54.616609692899	21.3511127143624	19.4178418861774	17.4548594108729	0	20.2426150289202	11.8787431443195	6.1248423434176	0.692595468261784	15.6388440387627	6.22548702729384	2.07534687148478	0	0.269230769230769	35	3	9	0	1	1	2	1	3	8	3	9	5	0	0	0	4	4.1546	130.3029	5.33629907461035
CHEMBL1649601	O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	13.4989322385196	-0.82637317692124	13.4989322385196	0.225687727958721	0.279151520277404	524.076	488.796	523.22894988	196	0	0.305905530740218	-0.457474935308846	0.457474935308846	0.305905530740218	0.972972972972973	1.64864864864865	2.32432432432432	35.4956922467866	9.84210027952592	2.33389124335832	-2.38368854287741	2.3354799467439	-2.42467113220163	6.30093107053333	-0.149672210690192	1.26113743065949	1113.45476376756	26.0893649019941	21.1208242984663	21.8767532444848	17.9096352850331	13.1087601197157	13.4867245927249	9.89155160604221	10.3279873865142	7.21011861978455	7.46209493512404	4.9658323170343	5.09182047470404	-2.73	212957543.510019	27.3086933427805	13.1802636223082	8.12667504743645	223.58194424701	14.7433000794912	11.9211872287942	0	0	0	5.96930528795185	4.79453718407182	4.39041504767482	0	0	66.198243506387	86.0255088924061	24.5329677484925	5.60105081098369	19.0283425803874	17.5702451781844	0	4.89990973085048	0	56.6507685592141	19.6342692177377	106.392980519879	0	0	0	4.39041504767482	0	11.6009398902325	35.6100116313808	21.5532725717816	5.8172208410459	61.3192506003954	78.8627718900009	5.02263331374133	0	0	49.77	11.705017198732	14.2914796265873	0	11.7865261289977	30.7059198054454	50.0236370699098	17.6961856286202	12.1327341369232	42.4645694792313	17.0326438677737	16.3378028440326	19.3725919882539	5.99588691379239	14.9743338935058	11.7850954716232	2.10005682000989	-0.532929728998821	23.7582452473959	4.31142162102754	2.42974221783472	0	0.387096774193548	37	1	4	0	1	1	3	0	3	4	1	6	11	0	1	1	4	6.85010000000001	144.8698	5.10790539730952
CHEMBL2348308	O=C(CCCn1c(=O)c2sc3ncccc3c2n2nnc(-c3ccccc3)c12)NCCc1c[nH]cn1	13.7389520480514	-0.125998662716285	13.7389520480514	0.058647457056998	0.332303775004565	498.572	476.396	498.158642944	180	0	0.271395038859961	-0.355711950940788	0.355711950940788	0.271395038859961	1.11111111111111	2	2.83333333333333	32.1335117589638	10.1405232718343	2.2162340084163	-2.10513927326055	2.32146942476466	-2.26875019582204	7.24869484343592	-0.120706526500673	1.34177948997013	1734.8154546723	24.4845524163795	19.2170630422203	20.0335596231481	17.7035099382067	11.6570806900374	12.4735772709652	8.39623077660603	9.39530154336881	6.08449565826944	7.17526101897188	4.39734840432109	5.4695358670864	-4.38	394362845.272727	22.1072925503816	9.34376001372333	3.92516785964657	208.184282279946	10.3007671249535	20.7409450485544	5.64717722076773	5.90717972935151	5.55926689505201	0	14.156174015935	9.96795704189442	4.51539789361562	16.4354676862358	35.5452204379629	18.5535557598492	49.2745189070651	12.021248069613	4.79453718407182	43.3243840962247	0	39.6632886122108	0	25.8072212746906	6.54475640591258	77.2333087711943	0	11.2573794865455	10.8760554990583	0	0	11.3367858779347	46.7984361434686	17.7601152129104	0	18.5355712407005	65.9801138812938	0	37.3377979754839	0	122.86	0	9.58907436814364	0	11.4664466244035	53.9097035303047	21.4740001206308	11.3367858779347	21.6066611877846	48.6614130508444	30.5807910708039	0	4.00443182166379	1.35106328310995	38.4356539683252	12.7054534909096	3.59478222387959	-0.058647457056998	13.486261930788	6.60673276941501	0.87426796896591	0	0.2	36	2	10	0	0	0	1	5	6	9	2	11	8	0	0	0	6	3.1831	137.9024	4.96000007768865
CHEMBL2402314	O=C(CCCn1c2c(sc3ccccc32)c(=O)n2nnc(-c3ccccc3)c12)NCCc1c[nH]cn1	13.4382839631172	-0.177555079705776	13.4382839631172	0.010243351842829	0.332518820685907	497.584	474.4	497.163393976	180	0	0.293288752513876	-0.355711950991647	0.355711950991647	0.293288752513876	1.08333333333333	1.91666666666667	2.75	32.1335053029152	10.1345397461718	2.21218505718212	-2.12646444368984	2.33923667952415	-2.25680435550113	7.25264931110388	-0.120701748861234	1.362551918137	1733.04894229059	24.4845524163795	19.34719971591	20.1636962968377	17.7035099382067	11.7972834704684	12.6137800513962	8.53627509533165	9.58847393665489	6.21901504524583	7.36701795137751	4.5469920663539	5.67878967866077	-4.31	397210631.442285	22.1728027002218	9.38491785604056	3.94668262260134	208.964634299	14.8678667727449	10.3938479113176	5.64717722076773	5.90717972935151	5.55926689505201	0	9.58907436814364	4.98397852094721	4.51539789361562	16.4354676862358	53.7443216433478	12.4871886913876	47.7775952519211	17.5379487872293	4.79453718407182	43.1939075930732	0	34.6793100912636	0	25.8072212746906	6.54475640591258	83.1691993365044	0	11.2573794865455	10.8760554990583	0	0	11.3367858779347	41.8144576225214	17.7601152129104	0	18.5355712407005	71.9160044466039	0	37.2073214723324	0	109.97	0	9.58907436814364	0	11.4664466244035	48.3930028126885	26.8602243350956	15.8521837715504	6.32732007476454	60.7941471877676	30.163912197648	0	5.17353621747662	1.46217439422106	33.0523108051687	12.604843948459	3.7771182105656	-0.010243351842829	17.7533161932656	5.10652140461741	1.08042217806891	0	0.192307692307692	36	2	9	0	0	0	2	4	6	8	2	10	8	0	0	0	6	3.7881	140.1074	7.21982678026126
CHEMBL3593627	O=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1	13.2218623912101	-1.46135941643387	13.2218623912101	0.051787170886873	0.438337305503308	490.31	470.15	489.05354746	162	0	0.292052337821061	-0.338328885212737	0.338328885212737	0.292052337821061	1.12903225806452	1.83870967741935	2.51612903225806	79.9187313005651	10.0657856325298	2.54394251981839	-2.32149329043224	2.45712545313675	-2.47264005274573	9.1030087509795	-0.256355341827855	1.45099325675662	1020.2751787847	22.0098609216914	16.3906189065886	17.9766154457033	14.9415260176848	9.68695585847245	10.4799541280298	7.10177411818018	8.01744964697187	5.12487170421971	5.61812334293675	3.6492092086829	4.01029446914039	-2.79	12178518.6816913	21.4423624287149	8.75367960012065	4.06673461844257	185.948348701952	19.6904242424569	0	0	5.90717972935151	17.6014706112736	0	19.5908645769928	5.4800965981212	0	0	15.9299438979493	48.8853911021573	34.2525868027486	18.9011502037094	29.0645904845929	45.026255635371	0	5.4800965981212	0	18.6287543984226	29.9752186697952	58.0641919784577	0	0	15.696794932978	11.3747725493671	0	15.9299438979493	42.6873125477702	24.8499114283143	0	28.7630834133178	46.9372889950637	0	0	0	117.2	11.6942908819221	14.3836115522155	0	30.3433889792386	36.572809593016	4.47271951583241	17.0326438677737	23.679197803506	12.1327341369232	21.2467325019557	14.6809789323774	12.4147990000116	3.42862575520438	38.5510564489977	11.3811163548322	3.57644564867242	-2.73772492702557	11.4817762868781	0.759650747769387	0.977588017993151	0	0.285714285714286	31	3	9	0	2	2	2	0	2	6	3	10	5	0	1	1	4	2.5332	113.6354	5.71896663275227
CHEMBL3605887	O=C(CCN1C(=O)c2ccc(-c3ccccc3)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1	12.9939469843066	-4.07698868069558	12.9939469843066	0.076701880712107	0.378675019044497	465.487	446.335	465.099456328	168	0	0.274135916934885	-0.326038283857898	0.326038283857898	0.274135916934885	0.909090909090909	1.60606060606061	2.27272727272727	32.2334394167197	10.0366382792225	2.40801098134456	-2.14548831757063	2.33530972476309	-2.32650920383508	7.89895756992201	-0.115760610284014	1.45312267942099	1338.36952104724	23.587211190881	17.1863337264317	18.0028303073594	15.8068988815697	9.91948353148765	11.3595468602883	7.2757442816753	9.10647644254128	5.18805371050402	7.01030427314008	3.50260803760102	5.09749486573128	-4.02	28727161.0835335	22.1838480898592	8.84730732775449	4.33811820220536	189.217643431719	5.31678860400633	4.89548347551778	0	5.90717972935151	21.8376506121106	0	19.5908645769928	18.2031095737464	0	0	36.3982024107697	47.5251053941637	24.2164157952191	5.563451491697	28.0086615613217	33.4322166161457	0	9.78531258941744	0	11.3163050984438	11.8615450099189	83.9233078049333	0	11.126902983394	10.7968852021275	5.68738627468356	0	0	42.1965615943696	14.8178283374794	0	27.1367989744636	77.6918882970571	0	11.126902983394	0	132.88	27.7448303414621	22.8014085365444	0	28.9879644877504	15.5560537576768	5.563451491697	41.8782990088909	6.06636706846161	30.331835342308	5.31678860400633	5.20725302477729	26.6969250198665	0	36.291895174485	11.206276986933	3.64109152768324	-1.86510388920916	19.5813694048094	-0.246648293385306	-0.312150583820407	-4.07698868069558	0.086956521739131	33	3	9	0	1	1	3	0	3	6	3	10	6	0	0	0	4	2.6459	119.0417	5.05601112492623
CHEMBL4483313	O=C(CCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1	11.8880480147625	-0.068395847923565	11.8880480147625	0.068395847923565	0.589141202323971	355.825	337.681	355.108754496	128	0	0.225150237193946	-0.505319639571433	0.505319639571433	0.225150237193946	1.16	1.96	2.76	35.4956917950881	10.0981932845569	2.10890003294113	-2.10287814488433	2.32161345936029	-2.2116720207018	6.35266475036513	-0.115654511202014	1.54756327513616	884.476529877673	17.6480536021256	13.4981127207393	14.2540416667577	12.1478670455408	7.95610810233082	8.33407257534005	5.60666816994706	6.01386829668766	3.79627192079236	4.10898092928066	2.54259172688924	2.82679522512673	-2.63	565674.446608764	17.2014069327521	7.9629532653428	4.26270147550962	150.208324742167	15.7401046028534	11.2662125509002	0	5.90717972935151	0	0	9.77851570501903	0	0	0	29.8000410956173	30.331835342308	42.3442399872096	5.02263331374133	9.90106457891253	34.0984308263486	0	10.3007671249535	0	12.9655780288386	11.8615450099189	65.3138649247443	0	5.74951183328391	10.6335772080127	5.68738627468356	5.74951183328391	11.6009398902325	22.542442051052	11.3392935899844	0	11.984273114623	54.727780119306	5.02263331374133	10.9029249320811	0	74.25	0	9.90106457891253	0	11.6566915626354	40.9993441722705	5.68738627468356	0	18.3295777085363	36.3982024107697	15.6175557289599	11.6009398902325	0	6.24469678679093	16.0672550498405	17.5632203272209	1.90816484513357	0.043860713906861	14.625783986205	1.94318302068302	0.881613047996977	0	0.157894736842105	25	3	5	0	0	0	2	1	3	4	3	6	6	0	0	0	3	3.7122	99.8132	5.72124639904717
CHEMBL480263	O=C(CCc1ccc(O)c(O)c1)OCCCc1ccccc1	11.6454609158478	-0.249419931552868	11.6454609158478	0.159964350823457	0.467951935296431	300.354	280.194	300.13615912	116	0	0.305615913431823	-0.504259893126797	0.504259893126797	0.305615913431823	0.909090909090909	1.68181818181818	2.40909090909091	16.5324185652537	10.0970840347891	2.05738536824545	-2.0584055375493	2.24865922908457	-2.07320035397547	5.6929694476567	-0.143206753307398	1.64255369017711	607.739150448079	15.7862462825598	12.3652598313774	12.3652598313774	10.6478670455408	7.353514666574	7.353514666574	5.13268881055747	5.13268881055747	3.37328818064496	3.37328818064496	2.15006091648759	2.15006091648759	-2.49	99567.0133442951	15.8905447676164	8.07531096996059	5.12738439535651	129.541684845883	14.9499177434815	0	11.4990236665678	0	0	5.96930528795185	4.79453718407182	0	0	0	36.3982024107697	42.5221019890952	6.42082162292601	6.60688196451292	19.7444549275533	5.96930528795185	0	0	0	25.683286491704	6.60688196451292	59.6578395310869	0	11.4990236665678	0	0	11.4990236665678	0	22.7892420421462	22.3730433837239	0	23.968546229246	48.5309365476929	0	0	0	66.76	0	15.0075919737532	0	23.8891505774457	13.0277035874389	18.405094737549	17.6961856286202	6.06636706846161	18.1991012053848	12.1327341369232	4.73686295380005	5.18863055870496	0	11.6454609158478	18.5974692494601	2.02282684337068	-0.581857940871427	14.6223397619891	2.42719861771359	0.411265327118502	0	0.277777777777778	22	2	4	0	0	0	2	0	2	4	2	4	7	0	0	0	2	3.2064	83.8146	3.72353819582676
CHEMBL453946	O=C(CCc1ccc(O)cc1)OCCCc1ccccc1	11.6230331947594	-0.170243816662467	11.6230331947594	0.170243816662467	0.624995413858307	284.355	264.195	284.1412445	110	0	0.305615894167676	-0.507966645240128	0.507966645240128	0.305615894167676	0.904761904761905	1.57142857142857	2.28571428571429	16.5323875153781	10.1055949975247	2.0359584142346	-2.05209987494253	2.11122446147806	-2.07286490993143	5.69214218859785	-0.143204039848446	1.60254112342823	546.435938906494	14.9160027945567	11.9953965050671	11.9953965050671	10.2371834430179	7.21324120215735	7.21324120215735	4.97606931091527	4.97606931091527	3.26980335444582	3.26980335444582	2.08815742120454	2.08815742120454	-2.29	68006.178768366	15.1055889056978	8.09889876103882	5.69243237136289	124.747451093687	9.84339034864076	5.74951183328391	0	0	0	5.96930528795185	4.79453718407182	0	0	0	42.4645694792313	42.5221019890952	6.42082162292601	6.60688196451292	14.6379275327126	5.96930528795185	0	0	0	25.683286491704	6.60688196451292	65.7242065995485	0	5.74951183328391	0	0	5.74951183328391	0	17.6827146473055	22.3730433837239	0	23.968546229246	54.5973036161545	0	0	0	46.53	0	9.90106457891253	0	11.7188171212358	19.4485252103649	18.405094737549	5.563451491697	12.1327341369232	30.331835342308	12.1327341369232	4.73686295380005	5.22089033761653	0	11.6230331947594	9.1796971324731	2.28396091132292	0.067939980662224	17.056759086471	2.77277347402077	0.461612549340724	0	0.277777777777778	21	1	3	0	0	0	2	0	2	3	1	3	7	0	0	0	2	3.5008	82.1498	3.49214412830417
CHEMBL2048758	O=C(CCc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NO	12.7299649472201	-3.64527573489221	12.7299649472201	0.157767060138768	0.549065872576739	344.392	328.264	344.083077992	124	0	0.267650815676754	-0.288635461009458	0.288635461009458	0.267650815676754	1.08333333333333	1.83333333333333	2.54166666666667	32.2333250445496	10.079180556991	2.1795366284517	-2.07807746679773	2.23164320450032	-2.18214542588367	7.89718368124686	-0.128650493301938	1.95697813470753	978.253006362512	17.1564897705629	12.7151366071247	13.5316331880525	11.519205181335	7.35740101822961	8.79746434703025	5.35780033186373	7.17273022882403	3.78431548528235	5.48851231446365	2.5513753925824	3.92588826832192	-2.64	377130.219102654	16.2259868174141	6.46371455559908	3.036434044701	138.904552535837	0	0	0	5.90717972935151	10.0232911534076	0	10.0017902088491	17.8702994906873	0	0	24.2654682738464	42.3161084569311	18.0038894090039	10.412184193134	18.419587193178	26.8333958148401	0	9.45250250635831	0	17.7371267213698	0	66.3575986794646	0	0	5.4800965981212	0	0	0	23.5046356466948	21.2386499604054	0	11.984273114623	65.6896306632853	0	10.9029249320811	0	88.4	15.9304708827591	13.2123341684008	0	11.3163050984438	11.9375223405423	10.9496757061618	10.1692494798502	54.0110331458141	6.06636706846161	0	5.20725302477729	26.7117929266901	0	11.3245985989994	9.29055850987031	3.05995001368388	-0.45896067547541	15.3272678431736	2.14006851795024	0	-3.64527573489221	0.117647058823529	24	2	6	0	0	0	2	1	3	5	2	7	5	0	0	0	3	2.3163	89.214	5.68402965454308
CHEMBL2335258	O=C(CCc1nnc2sc(-c3ccc(Cl)cc3Cl)nn12)c1nc2ccccc2[nH]1	12.5498955427522	-0.088751154782901	12.5498955427522	0.088751154782901	0.392477267513026	443.319	431.223	442.017035364	144	0	0.234480523678599	-0.335467959071928	0.335467959071928	0.234480523678599	1.13793103448276	2	2.82758620689655	35.4968370016061	10.1827740109273	2.17317753208942	-1.99673562390081	2.32726681164315	-2.05606755822214	7.19454157516511	0.097298713289138	1.37640513807265	1338.82644224225	19.9574546788841	14.7641589511464	17.0925134241111	14.0805200359184	8.72807541504363	10.3005009419898	6.36772380081611	8.16733055599772	4.44614818803987	5.92602692069402	3.01371735907428	4.46542455113153	-2.81	8093280.85417292	18.2333138428465	7.21797247450844	3.39260231459938	177.873320107591	4.98397852094721	5.00762369685276	17.4320539423648	4.96087292277203	0	0	4.79453718407182	4.98397852094721	9.61407970191666	10.1973636166021	46.671399795323	30.331835342308	23.4277280512903	16.0560347489739	4.79453718407182	56.3161849627693	0	29.7794003604131	0	12.841643245852	0	64.1586451027138	0	10.5710751885498	0	0	0	34.5386656583998	35.5626453067781	6.42082162292601	0	22.8641678029977	42.4645694792313	10.0452666274827	26.5653495465543	0	88.83	0	4.79453718407182	0	12.2040665692909	38.0833938660333	16.5968529269295	11.3367858779347	16.6481320305388	30.331835342308	25.2640024667975	23.201879780465	1.64965498236332	13.6222776969927	20.5912114155318	14.6772777623613	2.37988664678378	0.865803644223153	12.7935060323793	0.642604041586876	0	0	0.105263157894737	29	1	7	0	0	0	2	3	5	7	1	10	5	0	0	0	5	4.8514	112.8602	6.15900790245065
CHEMBL3786734	O=C(CCl)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.4324263650934	-0.463486919459142	12.4324263650934	0.174165641373884	0.524052933361857	366.804	351.684	366.07712002	130	0	0.345006481861486	-0.422245187087337	0.422245187087337	0.345006481861486	1.15384615384615	1.88461538461538	2.65384615384615	35.4956637953354	9.98516751357438	2.33274452581624	-2.20505745378101	2.3226650295019	-2.27412648625153	6.26994422821994	-0.129761739398809	1.78445245791925	1059.34428554817	18.0956473593183	13.7622030588597	14.5181320048782	12.669035095596	8.20858465523471	8.74310713905955	6.03459650100572	6.30185774291815	4.41687574215001	4.64550754820145	3.16216622789817	3.28462503221489	-2.92	1537446.2761928	16.5431713651248	6.76622448979592	2.90619437344631	154.045460703027	4.41715093705335	11.4630235866126	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	11.6009398902325	48.5309365476929	17.6961856286202	11.8070458373908	17.3169773236157	9.21168812112517	34.1890489784618	0	5.00891252395453	5.10140752573972	12.462662452074	5.88000344497034	82.2106971711599	0	0	5.62558631907799	0	0	11.6009398902325	22.5077807010471	4.79453718407182	0	23.589565435468	74.976766331481	0	10.969244356107	0	62.88	5.62558631907799	9.58907436814364	0	17.8290240034698	23.2789782590359	10.9496757061618	5.00891252395453	12.1327341369232	48.5309365476929	5.10140752573972	16.0180908272859	5.40229692442821	5.74720996570413	24.6897473301466	6.58636611692002	1.89240842337343	-0.47907614569907	18.3458266903673	0.426331805870497	0	0	0.15	26	0	5	0	1	1	2	1	3	4	0	6	3	0	0	0	4	3.7095	100.387	5.52578373592375
CHEMBL1927744	O=C(CCl)Nc1ccc2c(c1NC(=O)CCCCl)C(=O)c1ccccc1C2=O	13.1140299648666	-0.506612103174603	13.1140299648666	0.051199924414211	0.597623348472021	419.264	403.136	418.048712352	144	0	0.2388545450662	-0.323659636312879	0.323659636312879	0.2388545450662	0.821428571428571	1.5	2.14285714285714	35.4967541731729	9.82487797379153	2.32916751120119	-2.22529222190653	2.36448553411954	-2.25405267093753	6.32240463269429	-0.116124755630964	2.13273501002921	988.16613450491	20.2587840661348	14.6814508477579	16.1933087397948	13.4727642104369	8.54615971765171	9.6152046853014	6.13703459344365	6.7822603083653	4.29069218731642	4.80069299530306	3.03351098674642	3.23395691818074	-2.7	1951005.04237589	20.0450790967274	8.54147776936076	3.78891955436236	170.754548308359	10.6335772080127	5.88000344497034	11.5664898927299	11.814359458703	0	0	19.1781487362873	0	0	23.201879780465	24.2654682738464	18.5535557598492	28.9911795429873	16.9382240410641	19.1781487362873	57.957501681265	0	0	0	12.841643245852	22.3935840979533	58.6520083775576	0	0	10.6335772080127	11.3747725493671	0	23.201879780465	35.1408562413736	9.58907436814364	0	44.6845235807836	36.3982024107697	0	0	0	92.34	11.6904246757164	19.1781487362873	0	52.0563767680709	17.8642765595933	0	12.1327341369232	24.2654682738464	0	10.6335772080127	23.201879780465	0	11.1864844908866	50.0486614846471	5.21223598338512	1.05286657040295	-1.60482579400073	9.41382339092168	0.57964276264616	0	0	0.2	28	2	6	1	0	1	2	0	2	4	2	8	6	0	0	0	3	3.5968	107.6824	5.95078197732982
CHEMBL1927743	O=C(CCl)Nc1ccc2c(c1NC(=O)CCCl)C(=O)c1ccccc1C2=O	13.0529051363344	-0.514403598373505	13.0529051363344	0.006785381848213	0.638050282162795	405.237	391.125	404.033062288	138	0	0.238854545066223	-0.323622593164302	0.323622593164302	0.238854545066223	0.814814814814815	1.48148148148148	2.11111111111111	35.4967540781191	9.82495709678607	2.32901413498002	-2.22463586895592	2.36399625743305	-2.25466484495414	6.32318268166714	-0.115789698952607	2.18169171898402	972.177166073803	19.5516772849483	13.9743440665713	15.4862019586082	12.9727642104369	8.04615971765171	9.1152046853014	5.78348120285038	6.42870691777203	4.07477598931588	4.50649779189471	2.89195994158797	3.13041804529943	-2.7	1176754.41841082	19.0724558689586	7.89892698157326	3.58521717896279	164.389606193963	10.6335772080127	5.88000344497034	11.5664898927299	11.814359458703	0	0	19.1781487362873	0	0	23.201879780465	24.2654682738464	12.1327341369232	28.9911795429873	16.9382240410641	19.1781487362873	57.957501681265	0	0	0	6.42082162292601	22.3935840979533	58.6520083775576	0	0	10.6335772080127	11.3747725493671	0	23.201879780465	35.1408562413736	9.58907436814364	0	38.2637019578576	36.3982024107697	0	0	0	92.34	17.5976044050679	19.1781487362873	0	52.0292004836898	5.563451491697	0	12.1327341369232	24.2654682738464	0	10.6335772080127	23.201879780465	0	11.1362607165907	49.7028728462995	5.13163627488032	0.975714381946195	-1.92420104423261	9.35982033155659	0.006785381848213	0	0	0.157894736842105	27	2	6	1	0	1	2	0	2	4	2	8	5	0	0	0	3	3.2067	103.0654	5.9100948885606
CHEMBL1927740	O=C(CCl)Nc1ccc2c(c1NC(=O)CCl)C(=O)c1ccccc1C2=O	12.9764412302987	-0.582827118501722	12.9764412302987	0.013462144116906	0.669406516723657	391.21	379.114	390.017412224	132	0	0.238872257322659	-0.323219798621372	0.323219798621372	0.238872257322659	0.769230769230769	1.34615384615385	1.96153846153846	35.4967541769307	9.82515107047087	2.32874099373424	-2.2230322649047	2.36304479040925	-2.25688056921067	6.33638721075318	-0.114472248131925	2.21763575546838	956.202434158045	18.8445705037617	13.2672372853848	14.7790951774217	12.4727642104369	7.54615971765171	8.61520468530141	5.47812958730198	6.01265207112682	3.87459258148472	4.36007171363313	2.77704620021035	2.91067682116656	-2.7	743924.660787803	18.1019184802137	7.27187502246117	3.08970674682934	158.024664079566	10.6335772080127	11.7600068899407	11.5664898927299	11.814359458703	0	0	19.1781487362873	0	0	23.201879780465	24.2654682738464	12.1327341369232	16.690354475091	16.9382240410641	19.1781487362873	57.957501681265	0	0	0	0	22.3935840979533	58.6520083775576	0	0	10.6335772080127	11.3747725493671	0	23.201879780465	35.1408562413736	9.58907436814364	0	31.8428803349316	36.3982024107697	0	0	0	92.34	17.5976044050679	19.1781487362873	0	51.1718303524607	0	0	18.1991012053848	18.1991012053848	0	10.6335772080127	23.201879780465	0	11.0520676168046	49.2254092831994	5.00477190413202	0.860377369054619	-2.54314864506919	9.28941136076748	0	0	0	0.111111111111111	26	2	6	1	0	1	2	0	2	4	2	8	4	0	0	0	3	2.8166	98.4484	5.92445303860747
CHEMBL1927890	O=C(CCl)Nc1ccc2c(c1NC(=O)CSc1ccccc1)C(=O)c1ccccc1C2=O	13.2952419797971	-0.503924728586976	13.2952419797971	0.054753296380281	0.326307633253075	464.93	447.794	464.059755704	160	0	0.238854545075176	-0.323219799692331	0.323219799692331	0.238854545075176	0.75	1.40625	2.09375	35.4956644308093	9.82514859453682	2.32996364801662	-2.22533161391919	2.36601216576173	-2.25915324485688	7.99574776194775	-0.114422498741816	1.71537717245107	1244.00155212908	22.6645614600706	16.6842724487875	18.2566979757337	15.4904023006419	9.68238135808898	11.2025024015673	6.94622663052572	8.2622426624188	4.86635776268049	6.12112245385651	3.44532371718729	4.2316537567219	-3.42	19419286.5172032	21.7984943212469	9.37897921403447	4.30244185433248	192.901602084114	10.6335772080127	5.88000344497034	11.5664898927299	11.814359458703	0	0	19.1781487362873	0	0	23.3628248396236	42.4645694792313	24.2654682738464	21.5858379506088	22.6910776478109	19.1781487362873	58.1184467404236	0	0	0	4.89548347551778	22.2664342597298	88.9838437198657	0	0	10.6335772080127	11.3747725493671	0	23.3628248396236	35.01370640315	9.58907436814364	0	31.8428803349316	71.6255212285955	0	0	0	92.34	11.6904246757164	19.1781487362873	0	51.3884087518917	5.563451491697	4.89548347551778	23.8946190863143	24.2654682738464	30.331835342308	10.6335772080127	11.6009398902325	0	6.94291344381561	51.8968766767229	5.32244879414116	1.0718749796425	-1.82819490571066	18.8718587891663	0	0	0	0.083333333333333	32	2	6	1	0	1	3	0	3	5	2	8	6	0	0	0	4	4.3701	124.8944	5.26841123481326
CHEMBL1927757	O=C(CCl)Nc1ccc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1C2=O	13.2876284321461	-4.57669361542802	13.2876284321461	0.00480814856807	0.400846218964948	486.833	472.721	486.059419268	172	0	0.415910266510398	-0.323219674617636	0.415910266510398	0.323219674617636	0.794117647058823	1.41176470588235	2	35.4956642656545	9.82468923669282	2.33815672522385	-2.22627355708393	2.36984701472591	-2.25506547104625	6.32480323107914	-0.137176491336663	1.8000898137681	1351.31430968634	24.6205913857006	17.1254605269752	17.8813894729936	16.1124107685701	9.81365899970577	10.3481814835306	7.32555611459995	7.59281735651237	5.20175016310819	5.4444897291824	3.60050380006126	3.66731911053936	-3.98	33703442.9584495	23.1873632814721	8.75291601620936	4.17248330321585	195.275098267527	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	6.17629851744348	19.1781487362873	0	13.1712451430245	11.6009398902325	24.2654682738464	36.3982024107697	22.253805966788	22.5016755327611	32.3493938793118	46.3565617910325	0	0	0	6.17629851744348	16.513580652983	94.0443796347981	0	0	10.6335772080127	24.5460176923916	0	11.6009398902325	29.2608527964032	10.9708357015153	0	47.7643205023974	60.6636706846161	0	0	0	92.34	41.0006028055437	32.3493938793118	0	39.1920300078521	0	24.2654682738464	24.2654682738464	12.1327341369232	0	10.6335772080127	11.6009398902325	38.5322593766686	5.55731109718863	51.0840295774645	4.9310014639975	-1.04375934450488	-2.91333617511948	12.2902987308443	-4.57669361542802	0	0	0.083333333333333	34	2	6	1	0	1	3	0	3	4	2	10	4	0	0	0	4	4.9104	118.4959	5.17587416608345
CHEMBL1927751	O=C(CCl)Nc1ccc2c(c1NC(=O)c1ccc(F)cc1)C(=O)c1ccccc1C2=O	13.2526766415125	-0.644555513563449	13.2526766415125	0.029495622323003	0.472297767212702	436.826	422.714	436.062612828	154	0	0.255238054731883	-0.323219674617636	0.323219674617636	0.255238054731883	0.806451612903226	1.45161290322581	2.09677419354839	35.4956640688392	9.82471531485194	2.33121246453355	-2.22573736157483	2.36627914531885	-2.254644666134	6.32474248601777	-0.113474269444056	1.85593195575708	1254.93135237091	22.1205913857006	15.8695315809567	16.6254605269752	14.9010859031649	9.18569452669654	9.72021701052139	6.75733980119849	7.02460104311092	4.83374481875728	5.07648438483149	3.39118230905818	3.45799761953629	-3.84	10634421.3048139	20.4334909835431	8.11990871155094	3.70939334954385	180.579085347278	10.6335772080127	11.6972242860162	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	4.39041504767482	0	11.6009398902325	24.2654682738464	36.3982024107697	22.253805966788	16.9382240410641	23.5685637839621	46.3565617910325	0	0	0	0	16.513580652983	94.298148984147	0	0	10.6335772080127	15.7651875970419	0	11.6009398902325	29.2608527964032	4.79453718407182	5.8172208410459	42.2008690107005	60.6636706846161	0	0	0	92.34	23.4148252461138	23.5685637839621	0	50.8552783991874	0	12.1327341369232	30.331835342308	18.1991012053848	0	10.6335772080127	11.6009398902325	13.2097638858723	5.57689407831007	50.8999506433699	5.11992249832032	0.724179846172392	-2.9156106912022	13.9960108502683	0	0	0	0.043478260869565	31	2	6	1	0	1	3	0	3	4	2	8	4	0	0	0	4	4.0307	113.4519	5.50307035192679
CHEMBL1927756	O=C(CCl)Nc1ccc2c(c1NC(=O)c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1C2=O	13.2944296088968	-4.67283744461771	13.2944296088968	0.021375293944739	0.400846218964948	486.833	472.721	486.059419268	172	0	0.415934217535171	-0.32321967461763	0.415934217535171	0.32321967461763	0.823529411764706	1.5	2.14705882352941	35.4956642656548	9.82466478930554	2.34156363623194	-2.22674569988587	2.37110355751837	-2.25584165774064	6.32484070225471	-0.137179292885662	1.83859192808374	1368.56430968634	24.6205913857006	17.1254605269752	17.8813894729936	16.1124107685701	9.81365899970577	10.3481814835306	7.3290104382939	7.59627168020632	5.17942106373893	5.42216062981314	3.62668031083854	3.69349562131665	-3.98	33580844.8057595	23.1873632814721	8.75291601620936	4.17248330321585	195.275098267527	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	6.17629851744348	19.1781487362873	0	13.1712451430245	11.6009398902325	30.331835342308	30.331835342308	22.253805966788	22.5016755327611	32.3493938793118	46.3565617910325	0	0	0	6.17629851744348	16.513580652983	94.0443796347981	0	0	10.6335772080127	24.5460176923916	0	11.6009398902325	29.2608527964032	10.9708357015153	0	47.7643205023974	60.6636706846161	0	0	0	92.34	41.0006028055437	32.3493938793118	0	39.1920300078521	6.06636706846161	12.1327341369232	30.331835342308	12.1327341369232	0	10.6335772080127	11.6009398902325	39.272902768728	5.55118055787772	51.1331041498496	4.84075420445956	-1.56388016323592	-3.13794515680639	12.4378321948563	-4.67283744461771	0	0	0.083333333333333	34	2	6	1	0	1	3	0	3	4	2	10	4	0	0	0	4	4.9104	118.4959	5.24565166428898
CHEMBL1927753	O=C(CCl)Nc1ccc2c(c1NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1C2=O	13.2906118862154	-0.558907365415301	13.2906118862154	0.005972694633409	0.443961501135857	453.281	439.169	452.033062288	154	0	0.25528816171947	-0.323219674617605	0.323219674617605	0.25528816171947	0.806451612903226	1.51612903225806	2.19354838709677	35.4967698909662	9.82471691682378	2.33133144492554	-2.22593308393263	2.36699655109171	-2.25461114656505	6.33063655878061	-0.113473748467893	1.86843380969652	1270.18135237091	22.1205913857006	15.8695315809567	17.3813894729936	14.9010859031649	9.18569452669654	10.0981814835306	6.76079412489244	7.46449114727685	4.81414066279678	5.29197733165873	3.41963782689385	3.67674098551116	-3.48	10495119.8537142	20.7790845613559	8.33547499544417	3.83023776515133	186.716816171233	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	41.9327752325406	30.331835342308	27.2764392805293	16.9382240410641	19.1781487362873	57.957501681265	0	0	0	0	16.513580652983	93.5035614568424	0	0	10.6335772080127	11.3747725493671	0	23.201879780465	29.2608527964032	4.79453718407182	0	42.2008690107005	60.6636706846161	5.02263331374133	0	0	92.34	17.5976044050679	19.1781487362873	0	50.8552783991874	5.02263331374133	0	18.1991012053848	42.4645694792313	0	10.6335772080127	23.201879780465	0	11.5745861726878	51.1054111822432	5.58749525752382	1.06293097695154	-2.201335698021	15.5931343308369	0	0	0	0.043478260869565	31	2	6	1	0	1	3	0	3	4	2	8	4	0	0	0	4	4.545	118.5039	5.45469288353418
CHEMBL1927750	O=C(CCl)Nc1ccc2c(c1NC(=O)c1cccc(F)c1)C(=O)c1ccccc1C2=O	13.5649299389935	-0.714462920970857	13.5649299389935	0.002044499384116	0.472297767212702	436.826	422.714	436.062612828	154	0	0.255340794291362	-0.323219674617574	0.323219674617574	0.255340794291362	0.838709677419355	1.54838709677419	2.2258064516129	35.4956640688395	9.82471206036826	2.33144496819607	-2.22577908616049	2.36639938991814	-2.25490340690682	6.32475101194797	-0.11347422895636	1.86843380969652	1272.18135237091	22.1205913857006	15.8695315809567	16.6254605269752	14.9010859031649	9.18569452669654	9.72021701052139	6.76079412489244	7.02805536680487	4.81414066279678	5.05688022887099	3.41963782689385	3.48645313737196	-3.84	10495119.8537142	20.4334909835431	8.11990871155094	3.70939334954385	180.579085347278	10.6335772080127	11.6972242860162	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	4.39041504767482	0	11.6009398902325	30.331835342308	30.331835342308	22.253805966788	16.9382240410641	23.5685637839621	46.3565617910325	0	0	0	0	16.513580652983	94.298148984147	0	0	10.6335772080127	15.7651875970419	0	11.6009398902325	29.2608527964032	4.79453718407182	5.8172208410459	42.2008690107005	60.6636706846161	0	0	0	92.34	23.4148252461138	23.5685637839621	0	50.8552783991874	0	6.06636706846161	36.3982024107697	18.1991012053848	0	10.6335772080127	11.6009398902325	13.5649299389935	5.57333908844972	50.894218446808	5.07165556500378	0.499943123833217	-3.12723777788247	14.1342627259053	0	0	0	0.043478260869565	31	2	6	1	0	1	3	0	3	4	2	8	4	0	0	0	4	4.0307	113.4519	5.45842075605342
CHEMBL1927745	O=C(CCl)Nc1ccc2c(c1NC(=O)c1ccccc1)C(=O)c1ccccc1C2=O	13.2576077709891	-0.512211251784664	13.2576077709891	0.037364417989418	0.49160208955804	418.836	403.716	418.07203464	148	0	0.255234580006925	-0.323219674617636	0.323219674617636	0.255234580006925	0.733333333333333	1.36666666666667	2.03333333333333	35.4956639962564	9.82471941114958	2.33086055921722	-2.22564754138255	2.36596155332141	-2.25442868903786	6.32472499763356	-0.113473663568178	1.87346845681672	1205.079910143	21.2503478976975	15.5689173771371	16.3248463231556	14.5072390530475	9.08602868766897	9.62055117149382	6.61647218015212	6.88373342206455	4.7633122166431	5.0060517827173	3.37944654860167	3.44626185907977	-3.77	7529688.76386822	19.5422768225251	7.92599159989103	3.37638709577294	176.413549944352	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	42.4645694792313	24.2654682738464	22.253805966788	16.9382240410641	19.1781487362873	46.3565617910325	0	0	0	0	16.513580652983	94.5472952115627	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	29.2608527964032	4.79453718407182	0	42.2008690107005	66.7300377530777	0	0	0	92.34	17.5976044050679	19.1781487362873	0	39.7283754157934	11.126902983394	0	12.1327341369232	54.5973036161545	0	10.6335772080127	11.6009398902325	0	5.59759044035259	50.9244099238682	5.27379291068279	1.34425042457721	-2.04051672688427	17.8449174718479	0	0	0	0.043478260869565	30	2	6	1	0	1	3	0	3	4	2	7	4	0	0	0	4	3.8916	113.4939	6.02227639471115
CHEMBL1927755	O=C(CCl)Nc1ccc2c(c1NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccccc1C2=O	13.4461336426972	-4.81503592602483	13.4461336426972	0.062046808949918	0.400846218964948	486.833	472.721	486.059419268	172	0	0.416685862542288	-0.323219674614103	0.416685862542288	0.323219674614103	0.794117647058823	1.41176470588235	2.05882352941176	35.4956642656628	9.82450252742671	2.3656931368849	-2.22981316338809	2.37815367687394	-2.26266765647433	6.3251337505383	-0.137471921476307	1.88049345044063	1368.56430968634	24.6205913857006	17.1254605269752	17.8813894729936	16.1292475209757	9.81964206384948	10.3541645476743	7.29378962739303	7.56105086930545	5.20442536571537	5.44716493178958	3.71339538403306	3.78021069451117	-3.98	33817541.1210647	23.1873632814721	8.75291601620936	4.05580890465924	195.275098267527	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	6.17629851744348	19.1781487362873	0	13.1712451430245	11.6009398902325	36.3982024107697	24.2654682738464	16.690354475091	28.0651270244581	32.3493938793118	46.3565617910325	0	0	0	6.17629851744348	16.513580652983	94.0443796347981	0	0	10.6335772080127	24.5460176923916	0	11.6009398902325	29.2608527964032	10.9708357015153	0	47.7643205023974	60.6636706846161	0	0	0	92.34	46.5640542972407	32.3493938793118	0	33.6285785161551	0	18.1991012053848	30.331835342308	12.1327341369232	0	10.6335772080127	11.6009398902325	40.3384009280917	5.54355080154022	51.2117495873379	4.70892317806752	-2.36823478047181	-3.47252985260569	12.7142871751761	-4.81503592602483	0	0	0.083333333333333	34	2	6	1	0	1	3	0	3	4	2	10	4	0	0	0	4	4.9104	118.4959	5.46597389394387
CHEMBL1927752	O=C(CCl)Nc1ccc2c(c1NC(=O)c1ccccc1Cl)C(=O)c1ccccc1C2=O	13.2984813992469	-0.597703661711598	13.2984813992469	0.003262944066516	0.443961501135857	453.281	439.169	452.033062288	154	0	0.256749867231385	-0.323219674600545	0.323219674600545	0.256749867231385	0.774193548387097	1.41935483870968	2.09677419354839	35.496770083711	9.82471005296868	2.3324729968839	-2.22668354865831	2.3687152394667	-2.25539606528685	6.35427351152668	-0.113473773617189	1.88181191361912	1270.18135237091	22.1205913857006	15.8695315809567	17.3813894729936	14.9179226555705	9.19167759084025	10.1041645476743	6.73029305442329	7.40475442307632	4.8458172641979	5.41814505131216	3.43043689709834	3.71880697977332	-3.48	10750336.9590728	20.7790845613559	8.33547499544417	3.7142118727833	186.716816171233	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	47.9991423010022	24.2654682738464	16.690354475091	27.5243088465024	19.1781487362873	57.957501681265	0	0	0	0	16.513580652983	93.5035614568424	0	0	10.6335772080127	11.3747725493671	0	23.201879780465	29.2608527964032	4.79453718407182	0	42.2008690107005	60.6636706846161	5.02263331374133	0	0	92.34	17.5976044050679	19.1781487362873	0	55.8779117129287	0	0	18.1991012053848	42.4645694792313	0	10.6335772080127	23.201879780465	0	11.725918489607	51.1676806714677	5.42374707920614	0.943465259688205	-2.25958506203726	15.7209957842905	0	0	0	0.043478260869565	31	2	6	1	0	1	3	0	3	4	2	8	4	0	0	0	4	4.545	118.5039	5.51004152057516
CHEMBL1927760	O=C(CCl)Nc1ccc2c(c1NC(=O)c1ccco1)C(=O)c1ccccc1C2=O	13.1841702709891	-0.635296254304191	13.1841702709891	0.000906084656085	0.502732075786052	408.797	395.693	408.051299196	144	0	0.290925893810728	-0.459191267591377	0.459191267591377	0.290925893810728	0.862068965517241	1.58620689655172	2.24137931034483	35.4956639573065	9.82495916585993	2.33269760265863	-2.22291504175164	2.36607603573559	-2.25356949825629	6.32420311542582	-0.113473620547731	1.88199335698315	1167.81949565315	20.543241116511	14.8224651292217	15.5783940752402	14.0072390530475	8.57051329203494	9.10503577585978	6.22774819656107	6.4950094384735	4.47230201118245	4.71504157725665	3.1871082722397	3.25392358271781	-3.71	5731730.95654686	18.6439514804065	7.36700766269407	3.21268694914454	169.207879208429	15.050728145066	5.88000344497034	17.3267373116043	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	24.2654682738464	24.2654682738464	16.690354475091	23.2013870367032	23.5952996733406	46.3565617910325	0	0	0	0	16.513580652983	82.8081529289944	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	29.2608527964032	4.79453718407182	0	42.3976649378779	59.2112504803853	0	0	0	105.48	17.5976044050679	19.1781487362873	0	51.0520743263648	0	0	30.5286312694855	24.2654682738464	0	10.6335772080127	16.0180908272859	5.08555284710813	5.56792994652542	50.4986518698431	5.12936893738977	0.794930800509505	-2.26826757021126	12.306434956788	1.32984265649174	0	0	0.047619047619048	29	2	7	1	0	1	2	1	3	5	2	8	4	0	0	0	4	3.4846	105.7599	5.61261017366127
CHEMBL1927761	O=C(CCl)Nc1ccc2c(c1NC(=O)c1cccs1)C(=O)c1ccccc1C2=O	13.2102119376557	-0.506273751784664	13.2102119376557	0.047202380952381	0.484956909068334	424.865	411.761	424.028455576	144	0	0.265300004599289	-0.323219672144119	0.323219672144119	0.265300004599289	0.862068965517241	1.58620689655172	2.24137931034483	35.4956642659202	9.82500121084777	2.33152460106586	-2.22398337901325	2.36741864563573	-2.25264347331546	7.11716338209488	-0.113473480958016	1.88199335698315	1171.42913612759	20.543241116511	14.8224651292217	16.3948906561679	14.0072390530475	8.57051329203494	9.98468858711468	6.22774819656107	7.44270363147237	4.47230201118245	5.58367124413125	3.1871082722397	3.87287118896031	-3.29	5731730.95654686	19.045009009855	7.61511928306541	3.34653923463261	174.053913214763	10.6335772080127	5.88000344497034	11.5664898927299	5.90717972935151	5.90717972935151	0	19.1781487362873	0	0	22.9377257681672	30.331835342308	23.5791639758507	16.690354475091	21.8153712347654	19.1781487362873	57.6933476689673	0	0	0	0	16.513580652983	81.0419524786481	0	0	10.6335772080127	11.3747725493671	0	22.9377257681672	29.2608527964032	4.79453718407182	0	41.5145647127048	53.9109993181588	0	0	0	92.34	17.5976044050679	19.1781487362873	0	39.7283754157934	10.4405986853983	0	23.469520014858	41.7782651812356	0	10.6335772080127	11.6009398902325	0	6.81408379393062	51.0933532622313	7.01405853265702	1.03482146356485	-1.98308344357707	12.804544168971	0	0	0	0.047619047619048	29	2	6	1	0	1	2	1	3	5	2	8	4	0	0	0	4	3.9531	111.3709	5.57839607313017
CHEMBL1927762	O=C(CCl)Nc1ccc2c(c1NC(=O)c1ccno1)C(=O)c1ccccc1C2=O	13.1718245919767	-0.697796254304191	13.1718245919767	0.018315066767448	0.500157532187865	409.785	397.689	409.046548164	144	0	0.293839765076985	-0.35104987323216	0.35104987323216	0.293839765076985	0.931034482758621	1.6551724137931	2.31034482758621	35.4956639623678	9.82495927897838	2.33333559008415	-2.22232890206168	2.36579120363734	-2.25367712704569	6.32416762064397	-0.113473644009437	1.88199335698315	1170.8647121316	20.543241116511	14.6923284555321	15.4482574015505	14.0072390530475	8.4422507738883	8.97677325771315	6.12713175990194	6.39439300181437	4.38894768059156	4.63168724666576	3.11225840620413	3.17907371668224	-3.78	5731730.95654686	18.577160831595	7.3259189856386	3.19062377844548	168.378883495144	15.156672144986	5.88000344497034	11.5664898927299	11.6674271482259	5.90717972935151	0	19.1781487362873	0	0	11.6009398902325	29.4221315309719	12.1327341369232	22.7567215435526	23.1350676126772	23.7012436732606	46.3565617910325	0	5.15666325712545	0	0	16.513580652983	76.6754664365068	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	34.4175160535287	4.79453718407182	0	42.3976649378779	53.1845079878177	0	0	0	118.37	17.5976044050679	19.1781487362873	0	51.0520743263648	0	0	30.4623118454595	18.1991012053848	0	15.7902404651381	16.1240348272059	4.83555284710813	5.55966548371551	50.4263061908307	8.54286914834804	0.68836601718877	-2.49219503934706	10.5957038067752	1.28817598982507	0	0	0.05	29	2	8	1	0	1	2	1	3	6	2	9	4	0	0	0	4	2.8796	103.5549	5.42250820016278
CHEMBL3593626	O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1	13.3564830198692	-1.5464307512219	13.3564830198692	0.235304311539431	0.448231035311515	490.31	470.15	489.05354746	162	0	0.292522351707728	-0.338418205057226	0.338418205057226	0.292522351707728	1.09677419354839	1.7741935483871	2.41935483870968	79.9187313005651	10.0759009980141	2.54322328077096	-2.26513948486915	2.45316960786986	-2.45990563082206	9.10300877781816	-0.222364992443697	1.54714330671758	1018.2751787847	22.0098609216914	16.3906189065886	17.9766154457033	14.9415260176848	9.68695585847245	10.4799541280298	7.1398345940319	8.05551012282359	5.11411998192819	5.60737162064523	3.63667296014864	3.99775822060612	-2.79	10867417.8375428	21.4423624287149	8.75367960012065	4.06673461844257	185.948348701952	14.7905145116064	6.54475640591258	0	5.90717972935151	17.6014706112736	0	24.4907743078432	5.4800965981212	0	0	15.9299438979493	55.3062127250833	21.28700877391	18.9011502037094	29.0645904845929	45.026255635371	0	5.4800965981212	0	18.6287543984226	29.9752186697952	58.0641919784577	0	0	15.696794932978	11.3747725493671	0	15.9299438979493	42.6873125477702	24.8499114283143	0	28.7630834133178	46.9372889950637	0	0	0	117.2	23.5086503406251	14.3836115522155	0	12.1082078976096	30.15198797009	17.3143627616844	29.1653780046969	23.679197803506	0	21.2467325019557	14.6809789323774	12.565901797852	3.42618978280893	38.809453268041	11.3783269261186	3.34810092645178	-3.06321659658342	11.2811674669632	1.56180973119124	0.525600030489967	0	0.285714285714286	31	3	9	0	2	2	2	0	2	6	3	10	4	0	1	1	4	2.5332	113.6354	4.75251773932295
CHEMBL3593624	O=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1	13.3287052420914	-1.60087519566634	13.3287052420914	0.227433924785948	0.491210277909674	445.859	425.699	445.10406304	162	0	0.292522599362269	-0.338418040487254	0.338418040487254	0.292522599362269	1.09677419354839	1.7741935483871	2.41935483870968	35.4956919699622	10.0747688161358	2.5434837383321	-2.2649727026656	2.45286933931686	-2.45989459507005	6.3062903651578	-0.222345229377678	1.54714330671758	1018.2751787847	22.0098609216914	16.3906189065886	17.146547852607	14.9415260176848	9.68695585847245	10.0649203314817	7.1398345940319	7.57627037450388	5.11411998192819	5.34921708471593	3.63667296014864	3.80877598410151	-2.98	10867417.8375428	21.2596070670074	8.63787073284653	4.00097672618254	182.384067323192	14.7905145116064	6.54475640591258	0	5.90717972935151	17.6014706112736	0	24.4907743078432	5.4800965981212	0	0	11.6009398902325	55.3062127250833	21.8369225718189	18.9011502037094	29.0645904845929	40.6972516276542	0	5.4800965981212	0	18.6287543984226	29.9752186697952	58.6141057763666	0	0	15.696794932978	11.3747725493671	0	11.6009398902325	42.6873125477702	24.8499114283143	0	28.7630834133178	42.4645694792313	5.02263331374133	0	0	117.2	23.5086503406251	14.3836115522155	0	12.1082078976096	35.1746212838313	12.841643245852	34.6454746028181	18.1991012053848	0	5.31678860400633	26.2819188226099	11.7188220752758	6.15625812784861	38.721013624694	11.7873909058108	3.18087263183566	-3.18368148855873	10.8522268614127	1.51927500896901	0.442266697156634	0	0.285714285714286	31	3	9	0	2	2	2	0	2	6	3	10	4	0	1	1	4	2.4241	110.9454	4.93704216591549
CHEMBL3593625	O=C(CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1	13.2037052420914	-1.5308057512219	13.2037052420914	0.234501643392128	0.46014097097641	476.283	458.139	475.037897396	156	0	0.292522376602162	-0.33832870696437	0.33832870696437	0.292522376602162	1.13333333333333	1.83333333333333	2.5	79.9187312849214	10.0657969340089	2.54826459874052	-2.32079406639628	2.45594490621847	-2.48335373809213	9.10300845077385	-0.256324395496671	1.53463511284028	1004.10143880068	21.3027541405048	15.683512125402	17.2695086645167	14.4415260176848	9.18695585847245	9.9799541280298	6.78628120343862	7.70195673223031	4.86411998192819	5.35737162064523	3.49147438001559	3.85255964047307	-2.79	7374300.14737799	20.4814704450508	8.14973895861438	3.58390991505277	179.583406587555	14.7905145116064	6.54475640591258	0	5.90717972935151	17.6014706112736	0	24.4907743078432	5.4800965981212	0	0	15.9299438979493	48.8853911021573	21.28700877391	18.9011502037094	29.0645904845929	45.026255635371	0	5.4800965981212	0	12.2079327754966	29.9752186697952	58.0641919784577	0	0	15.696794932978	11.3747725493671	0	15.9299438979493	42.6873125477702	24.8499114283143	0	22.3422617903918	46.9372889950637	0	0	0	117.2	23.5086503406251	14.3836115522155	0	12.1082078976096	36.572809593016	4.47271951583241	34.6454746028181	18.1991012053848	0	21.2467325019557	14.6809789323774	12.3125004373078	3.40665853280893	38.550440922362	11.3484031221063	3.32970732575049	-3.05771277005281	11.2340530891873	0.683682643373395	0.525600030489967	0	0.25	30	3	9	0	2	2	2	0	2	6	3	10	4	0	1	1	4	2.1431	109.0184	4.95821268102825
CHEMBL3593623	O=C(CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1	13.1759274643137	-1.58525019566634	13.1759274643137	0.226447731492062	0.50344419157049	431.832	413.688	431.088412976	156	0	0.292522624256799	-0.338328542394378	0.338328542394378	0.292522624256799	1.13333333333333	1.83333333333333	2.5	35.4956919190172	10.0647686118636	2.54851961820021	-2.32064338756677	2.45565595853178	-2.48334007835422	6.30629157223925	-0.256304971281921	1.53463511284028	1004.10143880068	21.3027541405048	15.683512125402	16.4394410714205	14.4415260176848	9.18695585847245	9.56492033148168	6.78628120343862	7.22271698391061	4.86411998192819	5.09921708471593	3.49147438001559	3.66357740396845	-2.98	7374300.14737799	20.2991827433721	8.03657351162946	3.52210234793661	176.019125208796	14.7905145116064	6.54475640591258	0	5.90717972935151	17.6014706112736	0	24.4907743078432	5.4800965981212	0	0	11.6009398902325	48.8853911021573	21.8369225718189	18.9011502037094	29.0645904845929	40.6972516276542	0	5.4800965981212	0	12.2079327754966	29.9752186697952	58.6141057763666	0	0	15.696794932978	11.3747725493671	0	11.6009398902325	42.6873125477702	24.8499114283143	0	22.3422617903918	42.4645694792313	5.02263331374133	0	0	117.2	23.5086503406251	14.3836115522155	0	12.1082078976096	41.5954429067573	0	34.6454746028181	18.1991012053848	0	5.31678860400633	26.2819188226099	11.4688220752758	6.1154595167375	38.4620012790149	11.7540657412542	3.16247903113437	-3.17817766202812	10.8051124836368	0.662415282262284	0.442266697156634	0	0.25	30	3	9	0	2	2	2	0	2	6	3	10	4	0	1	1	4	2.034	106.3284	4.66015121696236
CHEMBL1712297	O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO	12.5482076719577	-1.47733229402872	12.5482076719577	0.303303335222978	0.603217585855387	343.133	332.045	341.985133552	106	0	0.292526613996602	-0.335984274617561	0.335984274617561	0.292526613996602	1.45	2.15	2.8	79.91873112723	10.0811565176606	2.55892476705054	-2.21007736745756	2.45927378592261	-2.44570489534125	9.10300429519258	-0.180435344138125	2.07696506724279	585.210455863253	14.3280626458167	10.2587559769931	11.8447525161078	9.58135267237864	5.9114645081946	6.70446277775195	4.40125339842379	5.31692892721548	3.2510875945248	3.74433923324184	2.43689817318993	2.79798343364741	-1.48	55114.9486221056	13.5006436168394	4.81262220103584	1.83871350001368	122.085043869046	9.4737259076001	6.54475640591258	0	0	17.6014706112736	0	19.6962371237714	5.4800965981212	0	0	15.9299438979493	18.1991012053848	10.0361710075294	18.9011502037094	24.270053300521	33.4316896313359	0	5.4800965981212	0	5.7871111525706	24.6584300657889	28.2352722129142	0	0	10.3800063289717	5.68738627468356	0	15.9299438979493	36.7801328184187	24.8499114283143	0	5.563451491697	22.6718207212172	0	0	0	88.1	17.6014706112736	9.58907436814364	0	6.54475640591258	24.4646016954064	4.47271951583241	10.3800063289717	18.1991012053848	0	15.9299438979493	14.6809789323774	11.7983385561015	3.33951621157722	25.1304628054926	8.62280491517595	2.59676217246158	-2.63569739701436	5.18164682539683	0	0.299499244142102	0	0.333333333333333	20	2	7	0	2	2	1	0	1	5	2	8	2	0	1	1	3	0.5007	70.0062	4.26042765554991
CHEMBL3785227	O=C(CN1CCCC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.1348209650532	-0.423052248677249	13.1348209650532	0.036175936423952	0.627166495945415	401.466	378.282	401.173941596	152	0	0.345006481865272	-0.422245187087332	0.422245187087332	0.345006481865272	1.03333333333333	1.76666666666667	2.56666666666667	16.3926823325271	9.98437481598933	2.34572932692899	-2.2404947849845	2.32518002638266	-2.36463802175355	6.04126766460665	-0.133538015009882	1.5130407123536	1163.03463965436	20.5014247532541	16.6598793060966	16.6598793060966	14.6866731858011	10.3900067113728	10.3900067113728	7.88422053299437	7.88422053299437	5.86011033548023	5.86011033548023	4.30540919943875	4.30540919943875	-3.25	15992019.4146824	18.7580639830789	7.87665022939359	3.54547943683434	173.955965450406	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	48.5309365476929	43.6273416862974	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	9.90882225480501	5.10140752573972	25.304305697926	19.6342692177377	82.2106971711599	0	0	5.62558631907799	0	0	0	41.1619562046649	4.79453718407182	0	36.43120868132	74.976766331481	0	10.969244356107	0	66.12	5.62558631907799	9.58907436814364	0	11.9490205584995	29.8237346649485	36.880831763839	0	11.0752795924161	54.5973036161545	10.0013172565902	4.41715093705335	5.50141787580505	0	27.9631544439273	7.04724186112308	2.15273736037625	-0.036175936423952	18.8892585659783	2.73903580483421	2.2433300243797	0	0.291666666666667	30	0	6	0	2	2	2	1	3	5	0	6	4	0	1	1	5	3.5665	115.341	4.29955589897225
CHEMBL3786369	O=C(CN1CCCCC1)N1N=C(c2ccccc2)CC1c1cc2ccccc2oc1=O	13.2935662320484	-0.464488142479214	13.2935662320484	0.078342834047199	0.605292240286992	415.493	390.293	415.18959166	158	0	0.341165051131389	-0.4224712397511	0.4224712397511	0.341165051131389	1	1.74193548387097	2.54838709677419	16.3928018539877	9.98459895353448	2.35507988290648	-2.28330797452063	2.32433813954289	-2.40645638830662	6.02914591053182	-0.134057386246656	1.50489298621096	1179.34141731524	21.2085315344407	17.3669860872832	17.3669860872832	15.1866731858011	10.8900067113728	10.8900067113728	8.23478239151579	8.23478239151579	6.10782733325539	6.10782733325539	4.47903474614205	4.47903474614205	-3.25	24081834.7786683	19.6980438960878	8.47414822777629	4.03193771626298	180.320907564802	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	9.6944469149223	9.80344970802635	5.10140752573972	0	54.9517581706189	43.6273416862974	11.8070458373908	23.8617337295282	9.21168812112517	22.5881090882292	0	9.90882225480501	5.10140752573972	31.725127320852	19.6342692177377	82.2106971711599	0	0	5.62558631907799	0	0	0	41.1619562046649	4.79453718407182	0	42.852030304246	74.976766331481	0	10.969244356107	0	66.12	11.6674271482259	9.58907436814364	0	5.90717972935151	24.1120496621778	42.5925167666097	11.4297341468805	6.06636706846161	54.5973036161545	4.89990973085048	9.51855846279307	5.56932315905395	0	28.3314563458661	7.04917395346824	2.37972508293441	-0.078342834047199	18.6439481065248	3.92791271983819	2.17680346636155	0	0.32	31	0	6	0	2	2	2	1	3	5	0	6	4	0	1	1	5	3.9566	119.958	5.38510278396687
CHEMBL3786296	O=C(CN1CCOCC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1C(F)(F)F	13.8334061086038	-4.61086322657188	13.8334061086038	0.01671406352052	0.525582061433344	485.462	463.286	485.156240844	182	0	0.416254115691994	-0.422245187087325	0.422245187087325	0.416254115691994	1.05714285714286	1.77142857142857	2.54285714285714	19.4131950430406	9.94179108218725	2.40806765611267	-2.29388787042736	2.40155895107251	-2.4325728555969	6.04182591938861	-0.140979557731264	1.55225472106481	1345.52672491089	24.5787750224437	18.6246707463986	18.6246707463986	16.8086816537292	11.2009703567429	11.2009703567429	8.46381210267267	8.46381210267267	6.20597503881187	6.20597503881187	4.47714474362785	4.47714474362785	-3.5	107821603.031286	23.2516365800436	9.2733426500131	4.71317479191439	197.931059003088	9.1540138908534	5.58302014164224	0	0	5.90717972935151	11.8018848365215	9.6944469149223	9.80344970802635	18.2726526687642	0	36.3982024107697	23.7625526970818	24.896558649216	42.6389491502511	27.1197962179497	22.5881090882292	0	9.90882225480501	5.10140752573972	18.6389609695174	32.8480331467636	81.7077815943953	0	0	5.62558631907799	13.1712451430245	0	0	54.3757201336908	15.7076986553153	0	29.153016927165	68.9103992630194	0	10.969244356107	0	75.35	29.3143568867179	22.7603195111681	0	29.8041660150033	37.272521096958	11.0752795924161	18.1991012053848	30.331835342308	4.89990973085048	5.10140752573972	9.1540138908534	52.2089444243417	0	27.8873650054668	6.12309332979697	-0.843572268747874	-0.449949556983287	12.6520725566163	-4.66141413675076	2.00012731292687	0	0.32	35	0	7	0	2	2	2	1	3	6	0	10	4	0	1	1	5	3.8217	121.928	4.91829272990265
CHEMBL3785699	O=C(CN1CCSCC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1C(F)(F)F	13.8449801826779	-4.59708912188868	13.8449801826779	0.029974778491644	0.491510202826249	501.53	479.354	501.133397224	182	0	0.416254115691994	-0.422245187087325	0.422245187087325	0.416254115691994	1.08571428571429	1.8	2.57142857142857	32.1664930839351	9.94181287819317	2.40798430945453	-2.29225651772558	2.40195211818007	-2.41590992365817	7.98883200899797	-0.140650549046606	1.55225472106481	1348.77183740873	24.5787750224437	18.6246707463986	19.4411673273263	16.8086816537292	11.2009703567429	12.3556708951222	8.46381210267267	9.68855697406425	6.20597503881187	7.1484736796716	4.47714474362785	5.45586555810126	-3.11	107821603.031286	23.6234552397301	9.50283899585697	4.85262902501982	202.940623798946	4.41715093705335	5.58302014164224	0	0	5.90717972935151	11.8018848365215	9.6944469149223	9.80344970802635	30.0345376181553	0	36.3982024107697	23.7625526970818	36.4022658627095	29.4251852212252	22.3829332641496	34.3499940376204	0	9.90882225480501	5.10140752573972	18.6389609695174	31.1399764312313	81.7077815943953	0	0	5.62558631907799	13.1712451430245	0	11.7618849493911	52.6676634181585	10.9708357015153	0	29.153016927165	68.9103992630194	0	10.969244356107	0	66.12	29.3143568867179	22.7603195111681	0	29.8041660150033	10.969244356107	35.6704996177349	18.1991012053848	42.0937202916992	4.89990973085048	5.10140752573972	4.41715093705335	46.9459186090239	1.79595605439401	28.0371193516497	6.19472267597989	-0.745450634418003	1.37465849938953	12.7819534211406	-4.62706390038032	1.49218592322072	0	0.32	35	0	6	0	2	2	2	1	3	6	0	10	4	0	1	1	5	4.53830000000001	128.434	5.39794000867204
CHEMBL3787588	O=C(CNC1CC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	12.8902376317199	-0.430864748677249	12.8902376317199	0.091731491979508	0.682350624793404	387.439	366.271	387.158291532	146	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.10344827586207	1.86206896551724	2.6551724137931	16.3926782554005	9.98452598568944	2.34370194457493	-2.21816407764806	2.32366903815113	-2.35743674198588	6.04125061383464	-0.13159435600468	1.5065077970879	1148.74673272791	19.7943179720676	15.8758024174132	15.8758024174132	14.1866731858011	9.90004851943809	9.90004851943809	7.55614041482638	7.55614041482638	5.42187304067761	5.42187304067761	3.701040970246	3.701040970246	-3.25	10549641.9712721	17.8218875785608	7.29367346938776	3.58808056581642	167.381051849414	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	48.5309365476929	30.5378288744722	17.8488866665388	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	5.10140752573972	31.346146527074	6.54475640591258	82.2106971711599	0	0	10.9423749230843	0	0	0	29.2143744911373	4.79453718407182	0	36.43120868132	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	18.493776964412	29.3208190881839	23.7913189520138	5.00891252395453	12.1327341369232	48.5309365476929	10.4181961297461	4.41715093705335	5.47691170296555	0	25.49013001502	10.1941738619359	2.10194300096582	-0.091731491979508	19.2140050907915	2.70077049871176	0.247130654922413	0	0.260869565217391	29	1	6	1	1	2	2	1	3	5	1	6	5	1	0	1	5	3.2227	110.6917	4.54576510425174
CHEMBL3786126	O=C(CNC1CCCCC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.2006649276382	-0.426952520333202	13.2006649276382	0.079070872176031	0.610507493792954	429.52	402.304	429.205241724	164	0	0.345006481865265	-0.422245187087332	0.422245187087332	0.345006481865265	1.03125	1.78125	2.59375	16.3926828494292	9.95363541088289	2.33928118913035	-2.25468660622301	2.32319995231016	-2.40204625015351	6.04125861509824	-0.131755243678521	1.43810971666529	1195.66759264204	21.9156383156272	17.9971227609729	17.9971227609729	15.6866731858011	11.4000485194381	11.4000485194381	8.6168005866062	8.6168005866062	6.44969448701052	6.44969448701052	4.72029631392826	4.72029631392826	-3.25	39916583.2271205	20.6414981644426	9.08546855786554	4.23056826821306	186.475878192604	9.73393954105968	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	67.7934014164709	30.5378288744722	17.8488866665388	23.8617337295282	9.21168812112517	22.5881090882292	0	10.3257011279609	5.10140752573972	50.608611395852	6.54475640591258	82.2106971711599	0	0	10.9423749230843	0	0	0	29.2143744911373	4.79453718407182	0	55.693673550098	74.976766331481	0	10.969244356107	0	74.91	5.62558631907799	9.58907436814364	0	18.493776964412	29.3208190881839	23.7913189520138	19.262464868778	11.0752795924161	54.5973036161545	10.4181961297461	4.41715093705335	5.51652380026995	0	25.9094905785255	10.4560890518284	2.12495248584357	-0.079070872176031	19.2621772585112	6.39604037560842	0.247130654922413	0	0.346153846153846	32	1	6	1	1	2	2	1	3	5	1	6	5	1	0	1	5	4.393	124.5427	4.31425826139774
CHEMBL4558237	O=C(CNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1	11.8923844868611	-0.161388049046779	11.8923844868611	0.074969941807965	0.665218511080375	341.798	325.67	341.093104432	122	0	0.237838654403663	-0.505319637938204	0.505319637938204	0.237838654403663	1.16666666666667	1.95833333333333	2.75	35.4956917441716	10.0990035607452	2.11255345783442	-2.10353293589605	2.32143660556124	-2.27277643451562	6.35267868160433	-0.1149700601584	1.63632523363944	868.771801187427	16.9409468209391	12.7910059395527	13.5469348855712	11.6478670455408	7.45610810233082	7.83407257534005	5.28344486524369	5.6906449919843	3.55299028417678	3.86569929266508	2.41000920541676	2.69421270365426	-2.63	344434.362120727	16.2356303710527	7.29398509701457	3.64108657455264	143.84338262777	15.7401046028534	11.2662125509002	0	5.90717972935151	0	0	9.77851570501903	0	0	0	29.8000410956173	30.331835342308	29.378661958371	11.5673897196539	9.90106457891253	34.0984308263486	0	10.3007671249535	0	6.54475640591258	11.8615450099189	65.3138649247443	0	5.74951183328391	10.6335772080127	5.68738627468356	5.74951183328391	11.6009398902325	22.542442051052	11.3392935899844	0	5.563451491697	54.727780119306	5.02263331374133	10.9029249320811	0	74.25	0	9.90106457891253	0	18.201447968548	28.033766143432	5.68738627468356	0	24.3959447769979	30.331835342308	15.6175557289599	11.6009398902325	0	6.22479110312781	16.0521403480064	17.3018711522009	1.79106019156209	-0.086418107238814	14.4711361185571	1.60009574959205	0.42310122197027	0	0.111111111111111	24	3	5	0	0	0	2	1	3	4	3	6	5	0	0	0	3	3.3221	95.1962	5
CHEMBL3601934	O=C(CO)Nc1cc(-c2nc3cc(CO)ccc3o2)ccc1O	11.2576960757093	-0.684035770063249	11.2576960757093	0.088608932674381	0.543893173728985	314.297	300.185	314.090271548	118	0	0.249679220553255	-0.505773224859755	0.505773224859755	0.249679220553255	1.17391304347826	2	2.73913043478261	16.3483045204142	10.1532617176844	2.12275523985198	-2.06503008637096	2.30965896512902	-2.14978399057855	5.93381348080062	-0.118317087745541	2.00527418288798	872.033140581227	16.396976746569	11.9836661404384	11.9836661404384	11.1008867481742	6.84882288559113	6.84882288559113	4.91742742357767	4.91742742357767	3.29575161448315	3.29575161448315	2.15375771182298	2.15375771182298	-2.9	236803.530435863	15.013371962081	6.07268077755457	3.0065681170967	130.373050985749	25.0535217255818	17.8730945154131	5.58302014164224	11.7979036513774	0	0	4.79453718407182	4.98397852094721	0	0	6.06636706846161	35.895286834005	5.563451491697	12.2942682391965	24.5312703056473	22.6942868632936	0	4.98397852094721	0	6.60688196451292	11.9236705685193	41.9616539024667	0	17.2036872470068	5.31678860400633	5.68738627468356	5.74951183328391	0	32.8176223993337	11.4014191485847	0	5.563451491697	40.815353347823	0	22.5538962729814	0	115.82	12.5140616938644	9.90106457891253	0	18.0437800724804	22.5538962729814	5.563451491697	12.1327341369232	24.2654682738464	0	10.3007671249535	14.6302057267348	5.64329467435122	0	15.5978607110079	30.0611449413361	2.58646615479678	-0.452390823562359	9.66960237814134	0	-0.772644702737631	0	0.125	23	4	7	0	0	0	2	1	3	6	4	7	4	0	0	0	3	1.6235	82.7481	4.31875876262441
CHEMBL1223538	O=C(COC(=O)/C=C/c1ccc(O)c(O)c1)Nc1ccc(Cl)cc1	11.6519605194389	-0.714054705215419	11.6519605194389	0.255928633804785	0.438815879748091	347.754	333.642	347.056050228	124	0	0.330773739341192	-0.504259631901577	0.504259631901577	0.330773739341192	1.08333333333333	1.79166666666667	2.45833333333333	35.4956915755003	10.163183204235	2.05756224994746	-2.04966736595568	2.24815016581856	-2.19546611125297	6.30192599924171	-0.141722364303976	1.81221856660317	771.050411360269	17.526733258566	12.4003957392939	13.1563246853124	11.4355607457755	6.86088147216992	7.23884594517914	4.7442651444205	5.18070092489249	2.8848371457018	3.13681346104129	1.72348044261595	1.84946860028569	-2.99	205249.716754472	17.3652141946961	8.02933044422269	5.33084774346857	142.501790209836	20.2667063474878	0	18.1059056310807	0	5.90717972935151	5.96930528795185	4.79453718407182	4.79453718407182	0	0	17.6673069586941	48.0376740093005	16.7860396952588	0	24.5389921116251	35.2408312890533	0	0	0	0	11.9236705685193	59.1266743915035	0	11.4990236665678	5.31678860400633	5.68738627468356	11.4990236665678	11.6009398902325	28.6964217714977	14.3259373219437	0	5.563451491697	48.5405895860652	5.02263331374133	6.07602010683388	0	95.86	18.4833669818163	19.8021291578251	0	11.4990236665678	16.2734710801219	6.07602010683388	24.2751213122187	24.2654682738464	0	5.31678860400633	16.3378028440326	4.79972023634557	5.73543294886705	23.2033798834042	21.6211148330769	1.03094936251311	-1.75312227740137	10.5781879078162	2.49998433494916	-0.437869451793063	0	0.058823529411765	24	3	6	0	0	0	2	0	2	5	3	7	5	0	0	0	2	2.9463	89.8463	3.79588001734408
CHEMBL1927396	O=C(CO[N+](=O)[O-])Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	12.1007146182964	-1.04725601904696	12.1007146182964	0.204156070383974	0.352972968874458	360.753	347.649	360.051299196	128	0	0.294509531207152	-0.324413067963919	0.324413067963919	0.294509531207152	1.12	1.76	2.36	35.4956916305147	10.0884197781343	2.06444347856588	-2.04522168682208	2.13033997851479	-2.19739011859451	6.30134583745074	-0.753870536558058	1.94044276187112	800.792848776402	18.2338400397525	12.8470289939113	13.6029579399298	11.9355607457755	7.09059962227653	7.46856409528575	4.87170574133439	5.30814152180638	3.05139148576776	3.30336780110724	1.86826034263214	1.99424850030188	-3.19	342330.026796473	18.1530354369368	8.60315276457007	6.07633381641432	147.520336927422	10.154377187743	0	12.3901269108779	5.90717972935151	5.08661904293254	0	9.58907436814364	0	0	10.1143182687656	29.8096941339896	48.0376740093005	16.2734710801219	0	19.5132819948128	35.0547709474664	0	0	0	0	11.9236705685193	80.8708112204277	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	23.3839256831619	9.63212576780846	10.1143182687656	15.9214401674658	54.6069566545268	5.02263331374133	6.07602010683388	0	98.54	17.600680736797	19.7033926369092	0	5.78324494636494	16.2734710801219	5.563451491697	18.2087542437571	42.4742225176035	0	10.154377187743	11.6009398902325	0	5.79417964960426	37.4587920728839	11.9939152699715	1.67347819788623	-0.872294260590166	13.1577300254624	3.10222293915056	-0.696912783257584	0	0.058823529411765	25	1	7	0	0	0	2	0	2	5	1	8	7	0	0	0	2	3.3829	92.8346	5.56224943717961
CHEMBL1254876	O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cccc(C(F)(F)F)c1	12.694372738763	-4.50073926186647	12.694372738763	0.011375077151176	0.710682742517342	422.384	409.28	422.054812556	150	0	0.415985516497114	-0.483773111568464	0.483773111568464	0.415985516497114	1.13793103448276	1.86206896551724	2.48275862068966	32.1666660047471	10.1660454236596	2.3010845474516	-2.10353368156952	2.30366862297761	-2.20077469412411	8.18077229445777	-0.13721221317893	1.54981796015318	987.693924672393	21.0182970901287	14.5783940752402	15.3948906561679	13.7025285038466	8.15400478537498	8.9705013663027	5.83668275928158	6.85142412203956	3.66348484554733	4.47410206307337	2.35192266071938	3.03412425837747	-3.27	2691921.38844524	20.4638941045674	8.39442150854926	5.60841470166467	166.665210071622	10.0536515578064	5.74951183328391	6.60688196451292	0	17.0535711718753	6.17629851744348	19.7004001562218	0	13.1712451430245	0	18.1991012053848	53.73319189023	5.68738627468356	10.468588005587	32.29171964904	40.5788625027838	0	5.31678860400633	0	6.17629851744348	11.9236705685193	64.5629760449769	0	5.74951183328391	15.3704401618127	23.6531686017799	5.74951183328391	11.7618849493911	23.6604531363882	15.7653728855871	0	11.126902983394	53.4360730615829	0	6.07602010683388	0	84.5	35.4002031455287	27.5548566952399	0	10.5925227885736	11.3129633249809	23.8946190863143	18.2087542437571	24.2654682738464	0	10.6335772080127	4.73686295380005	43.3902315608553	0.797129394087895	34.8117745913013	4.05180822911249	-0.201725149196879	-0.730932054881663	10.6617507343228	-2.96400657596941	-0.399364062965253	0	0.105263157894737	29	2	6	0	1	1	2	0	2	5	2	10	5	0	1	1	3	4.0468	101.1174	5.59999938302362
CHEMBL1255043	O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccccn1	11.7849980739158	-0.401371256531061	11.7849980739158	0.149037863040839	0.799660611648162	355.375	342.271	355.062676896	126	0	0.290425138742991	-0.483772264998523	0.483772264998523	0.290425138742991	1.2	2	2.64	32.1666656315691	10.1723815597948	2.24296922469005	-2.06816434942065	2.25612429140476	-2.20151988261438	8.18076884278075	-0.117884763051439	1.54175642283997	834.731281301581	17.6480536021256	12.8917142517125	13.7082108326402	12.097356788324	7.28617169290717	8.1026682738349	4.97309699790133	5.98783836065931	3.12221215197018	3.93282936949623	1.99720162756086	2.67940322521896	-3.13	601878.208364234	16.7181740835755	7.62638586575486	4.67491563722052	147.023309729393	10.0536515578064	11.5673746111189	6.60688196451292	0	17.0535711718753	0	19.7004001562218	4.98397852094721	0	0	18.1991012053848	47.6668248217684	6.19684357161308	4.90513651389005	19.1204745060155	40.7093390059353	0	10.3007671249535	0	0	11.9236705685193	59.1300010564314	0	5.74951183328391	15.3704401618127	10.6123999619068	5.74951183328391	11.7618849493911	28.6444316573354	9.58907436814364	0	5.563451491697	53.5665495647344	0	6.07602010683388	0	97.39	5.90717972935151	14.3836115522155	0	17.7532734070367	16.472511125009	17.3253364410881	0	54.7374331576782	0	15.6175557289599	4.73686295380005	5.40404326236668	0.85918458645988	38.7234234102864	4.43135702698131	0.747812117385981	0.251700541791493	12.03446417085	3.19705274691908	-0.149037863040839	0	0.058823529411765	25	2	7	0	1	1	1	1	2	6	2	8	5	0	1	1	3	2.423	93.9104	4.53000003335581
CHEMBL1254877	O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1nc2ccccc2s1	12.0684740754275	-0.401069350841106	12.0684740754275	0.149681759488307	0.622386937819845	411.464	398.36	411.034747896	140	0	0.290425138742991	-0.48377181636272	0.48377181636272	0.290425138742991	1.14285714285714	1.92857142857143	2.64285714285714	32.1667095288325	10.1724166002311	2.24331720273129	-2.05797253206496	2.26539623862975	-2.19494166780056	8.18077888990656	-0.117861051015875	1.32890579181156	1072.82404679213	19.5098609216914	14.2999625421763	15.9329557040318	13.5636832835128	8.19850302596867	9.83149618782412	5.744861827205	7.79025207188934	3.73006696632446	5.49251670433446	2.46260169298787	4.02682911502762	-3.17	3532400.23066445	18.2053231241113	7.82916151300572	4.21088289189926	167.34533753154	4.73686295380005	5.74951183328391	11.7384404443523	0	17.0535711718753	0	25.0171887602281	4.98397852094721	0	0	35.6022541517812	47.6668248217684	0	15.1217571479754	19.1204745060155	61.5764412199597	0	10.3007671249535	0	0	11.9236705685193	58.9995245532799	0	5.74951183328391	15.3704401618127	9.92609566391116	5.74951183328391	23.0986708273258	28.6444316573354	9.58907436814364	0	5.563451491697	53.4360730615829	0	16.2926407409192	0	97.39	5.90717972935151	14.3836115522155	0	17.7532734070367	15.7862068270133	27.5419570751735	11.3367858779347	30.3414883806803	24.2654682738464	15.6175557289599	4.73686295380005	6.4820441494499	2.26241544640817	39.4692947213701	5.07528815453467	1.58598307913822	-0.189039159862052	14.5108027218743	1.61955931324167	-0.149681759488307	0	0.052631578947369	28	2	7	0	1	1	2	1	3	7	2	9	5	0	1	1	4	3.6377	109.2934	4.5499999894083
CHEMBL4462668	O=C(COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1)N[C@H]1CCOC1=O	12.2930647451126	-0.618492326790231	12.2930647451126	0.20828192857594	0.408460638999696	434.275	417.139	433.048378004	150	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.17241379310345	1.93103448275862	2.58620689655172	35.4968363549779	10.0923756077332	2.27354210021376	-2.09831946293446	2.22105567664113	-2.40015421809229	6.35168187840447	-0.141140522478965	1.52133940001417	956.04385627889	20.8027541405048	15.1919934337937	16.7038513258306	13.9187239933699	8.78517209788674	9.54110104390519	6.25274372361388	7.09637963082647	4.15611133461813	4.71853527275986	2.6255719410194	3.09705994868634	-2.83	3709235.59894274	20.8927909962448	9.58361532368513	5.82347198432098	176.945593565933	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	29.2682468489266	54.1136941161344	22.0295397421057	6.60688196451292	23.8573374598156	46.9376298509672	0	5.31678860400633	0	12.462662452074	13.2137639290258	69.7127591969418	0	5.74951183328391	10.0536515578064	0	5.74951183328391	23.201879780465	36.9153347218421	14.3259373219437	0	22.3422617903918	48.5405895860652	10.0452666274827	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	12.3901269108779	39.9493850315995	0	6.07602010683388	48.5405895860652	0	5.31678860400633	32.6756056880651	10.1602214307484	11.9310327211019	35.4626520053776	3.52055241278313	1.13737543886147	-0.637577305808333	10.7691415750848	3.48513375209425	0.060356858645585	0	0.190476190476191	29	1	6	0	1	1	2	0	2	5	1	8	7	0	1	1	3	3.7	109.2702	5.09474395125155
CHEMBL4436734	O=C(COc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1)N[C@H]1CCOC1=O	13.173926537579	-0.990777020414441	13.173926537579	0.282415118812999	0.43833028324275	401.365	384.229	401.107479084	150	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.13793103448276	1.89655172413793	2.55172413793103	19.1597499499077	10.0910076852284	2.27356076190468	-2.09821196089135	2.14613340309552	-2.40015418895989	6.06392900685441	-0.141140902754744	1.51307813427228	956.04385627889	20.8027541405048	15.1919934337937	15.1919934337937	13.9187239933699	8.78517209788674	8.78517209788674	6.26045499611745	6.26045499611745	4.15016285930502	4.15016285930502	2.61139814431414	2.61139814431414	-3.55	3788565.60257138	20.1911388814238	9.09435429458486	5.47317230382822	164.670131918023	14.7905145116064	11.7913526624319	24.0245685929696	0	5.90717972935151	5.96930528795185	9.58907436814364	13.5753672794215	0	0	12.1423871752955	48.0376740093005	11.984273114623	6.60688196451292	32.6381675551652	23.7357500705022	0	5.31678860400633	0	12.462662452074	13.2137639290258	71.3019342515509	0	5.74951183328391	10.0536515578064	8.78083009534964	5.74951183328391	0	36.9153347218421	14.3259373219437	11.6344416820918	22.3422617903918	48.5405895860652	0	6.07602010683388	0	81.7	29.5527675285431	23.1644416475651	0	18.9970088753908	23.2972364396039	12.1327341369232	42.4838755559758	0	0	5.31678860400633	9.4737259076001	36.1697116304793	0	35.2789524238904	2.51630702192119	0.71175596782202	-2.82773096124079	8.76058313001594	3.0592886615541	-0.002201207775522	0	0.190476190476191	29	1	6	0	1	1	2	0	2	5	1	8	7	0	1	1	3	2.6714	99.1662	4.65975423843207
CHEMBL4467605	O=C(COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)N[C@H]1CCOC1=O	12.8710113530829	-0.621303690987326	12.8710113530829	0.21447791623026	0.451439408160625	383.375	365.231	383.116900896	144	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.14285714285714	1.85714285714286	2.5	19.1421455564315	10.0927590137611	2.27343609154445	-2.09818642159493	2.13888801764673	-2.40015418596749	6.06388322296274	-0.141140693156465	1.49509268279689	890.016890802067	19.9325106525018	14.8913792299741	14.8913792299741	13.508040390847	8.67952319471546	8.67952319471546	6.13846005772062	6.13846005772062	4.07651063055966	4.07651063055966	2.56923935163224	2.56923935163224	-3.48	2593803.10845439	19.2862619520485	8.94360380484399	5.26190022514286	160.504596515096	14.7905145116064	17.6085735034778	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	9.18495223174664	0	0	18.2087542437571	48.0376740093005	11.984273114623	6.60688196451292	28.2477525074904	23.7357500705022	0	5.31678860400633	0	12.462662452074	13.2137639290258	71.5510804789667	0	5.74951183328391	10.0536515578064	4.39041504767482	5.74951183328391	0	36.9153347218421	14.3259373219437	5.8172208410459	22.3422617903918	54.6069566545268	0	6.07602010683388	0	81.7	17.9183258464513	18.7740265998903	0	18.2073477519238	29.9041184041168	0	18.2087542437571	42.4742225176035	0	5.31678860400633	9.4737259076001	22.999978721278	0	35.2924514841899	2.53905078609353	1.16270787636321	-0.996629761110966	11.4966091237558	3.45297792770174	0.052853841728778	0	0.190476190476191	28	1	6	0	1	1	2	0	2	5	1	7	7	0	1	1	3	2.5323	99.2082	4.80799040734633
CHEMBL4529663	O=C(COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1)N[C@H]1CCOC1=O	12.2571839125842	-0.603590096256133	12.2571839125842	0.135171888263518	0.403303482824503	444.281	426.137	443.036834776	144	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.21428571428571	2	2.67857142857143	79.9187312510311	10.0936805984035	2.27343370526725	-2.09820959299192	2.15333986864872	-2.40015417370198	9.10300530456109	-0.141140474245357	1.50357822269561	907.266890802067	19.9325106525018	14.8913792299741	16.4773757690888	13.508040390847	8.67952319471546	9.47252146427281	6.14191438141457	7.05758991020625	4.05517931275218	4.54843095146922	2.6056090000049	3.02255434465597	-2.93	2541623.77300885	19.8212027062785	9.32236509293618	5.53193597032134	170.206608717811	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	34.1386981417064	48.0376740093005	16.4569926304554	6.60688196451292	23.8573374598156	39.6656939684515	0	5.31678860400633	0	12.462662452074	13.2137639290258	70.2065791537532	0	5.74951183328391	10.0536515578064	0	5.74951183328391	15.9299438979493	36.9153347218421	14.3259373219437	0	22.3422617903918	59.0796761703592	0	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	12.3901269108779	24.3406669124198	10.0361710075294	6.07602010683388	30.3414883806803	24.2654682738464	21.2467325019557	9.4737259076001	11.1182410612702	3.38998917743239	35.4118241016431	2.55964324877304	1.42739318490021	-0.505767514139338	13.5367220787582	3.71871946437632	0.093235196985772	0	0.190476190476191	28	1	6	0	1	1	2	0	2	5	1	7	7	0	1	1	3	3.1557	106.9502	5.10292299679058
CHEMBL4559316	O=C(COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1)N[C@H]1CCOC1=O	12.235916551473	-0.608906936533911	12.235916551473	0.162949666041296	0.439374434114247	399.83	381.686	399.087350356	144	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.21428571428571	2	2.67857142857143	35.495691788009	10.0933672531352	2.27343575802596	-2.09820538956811	2.15046215018263	-2.40015417329622	6.3027321514116	-0.141140485412524	1.50357822269561	907.266890802067	19.9325106525018	14.8913792299741	15.6473081759925	13.508040390847	8.67952319471546	9.05748766772468	6.14191438141457	6.57835016188655	4.05517931275218	4.29027641553992	2.6056090000049	2.80433645441998	-3.12	2541623.77300885	19.6363376913265	9.19103749747084	5.4380720701828	166.642327339052	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	29.8096941339896	48.0376740093005	17.0069064283643	6.60688196451292	23.8573374598156	35.3366899607347	0	5.31678860400633	0	12.462662452074	13.2137639290258	70.7564929516621	0	5.74951183328391	10.0536515578064	0	5.74951183328391	11.6009398902325	36.9153347218421	14.3259373219437	0	22.3422617903918	54.6069566545268	5.02263331374133	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	12.3901269108779	29.3633002261612	5.563451491697	6.07602010683388	42.4742225176035	12.1327341369232	5.31678860400633	21.0746657978326	10.162494590601	5.91696333527561	35.3803063975965	3.15540943823515	1.32105637934465	-0.55644831554757	13.0285923098111	3.6217566509285	0.080980324866228	0	0.190476190476191	28	1	6	0	1	1	2	0	2	5	1	7	7	0	1	1	3	3.0466	104.2602	5.30189945437661
CHEMBL4468434	O=C(COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1)N[C@H]1CCOC1=O	13.136889500542	-0.624097908756133	13.136889500542	0.242314745406375	0.451439408160625	383.375	365.231	383.116900896	144	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.21428571428571	2	2.67857142857143	19.1421467320742	10.0923431322157	2.27344409440808	-2.09819178604285	2.1396932876678	-2.40015417608033	6.06390353448341	-0.141140696322259	1.50357822269561	907.266890802067	19.9325106525018	14.8913792299741	14.8913792299741	13.508040390847	8.67952319471546	8.67952319471546	6.14191438141457	6.14191438141457	4.05517931275218	4.05517931275218	2.6056090000049	2.6056090000049	-3.48	2541623.77300885	19.2862619520485	8.94360380484399	5.26190022514286	160.504596515096	14.7905145116064	17.6085735034778	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	9.18495223174664	0	0	18.2087542437571	48.0376740093005	11.984273114623	6.60688196451292	28.2477525074904	23.7357500705022	0	5.31678860400633	0	12.462662452074	13.2137639290258	71.5510804789667	0	5.74951183328391	10.0536515578064	4.39041504767482	5.74951183328391	0	36.9153347218421	14.3259373219437	5.8172208410459	22.3422617903918	54.6069566545268	0	6.07602010683388	0	81.7	17.9183258464513	18.7740265998903	0	18.2073477519238	29.9041184041168	0	24.284774350591	36.3982024107697	0	5.31678860400633	9.4737259076001	23.2603751748192	0	35.2902558146061	2.53630991543971	1.01723693490021	-1.07165725532945	11.5767929699619	3.34472004107759	0.045966404524672	0	0.190476190476191	28	1	6	0	1	1	2	0	2	5	1	7	7	0	1	1	3	2.5323	99.2082	4.63488656837242
CHEMBL4520055	O=C(COc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1)N[C@H]1CCOC1=O	12.2689026625842	-0.639876095030643	12.2689026625842	0.055591835229255	0.232687420477666	410.382	392.238	410.111400916	154	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.23333333333333	2	2.66666666666667	16.628464598158	10.0892440030905	2.27362905228444	-2.09818524036269	2.16046745796027	-2.40015419325107	6.06427224392692	-0.384447681492305	1.52295341294625	998.669400374323	21.5098609216914	15.7771249333925	15.7771249333925	14.4187239933699	9.07929612763094	9.07929612763094	6.43900516601078	6.43900516601078	4.28753459372299	4.28753459372299	2.73737670995305	2.73737670995305	-4.01	6300629.12967811	20.7172923609603	9.46063487714707	5.50562580260761	170.99203683467	14.7905145116064	11.7913526624319	12.3901269108779	0	11.5945660040351	5.96930528795185	19.7033926369092	4.79453718407182	0	0	18.2087542437571	35.9049398723773	24.1170072515462	11.5301930133306	28.7806485086332	29.4231363451857	0	5.31678860400633	0	12.462662452074	13.2137639290258	75.8481779066863	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	41.8386457706598	14.3259373219437	10.1143182687656	22.3422617903918	54.6069566545268	0	6.07602010683388	0	124.84	22.841636895269	24.497929820981	0	24.6843951500743	23.2972364396039	0	24.284774350591	36.3982024107697	0	5.31678860400633	9.4737259076001	10.1228601594018	0	45.7243969026664	13.3254513894219	0.872041190205933	-0.79891131710907	11.4844292311928	3.25633792570421	0.013394518516056	0	0.190476190476191	30	1	9	0	1	1	2	0	2	7	1	9	8	0	1	1	3	2.3014	105.9046	4.2498774732166
CHEMBL4461023	O=C(COc1ccc(C(=O)/C=C/c2ccccc2)cc1)N[C@H]1CCOC1=O	12.1839749414957	-0.599537723570948	12.1839749414957	0.122322303985363	0.462857337568604	365.385	346.233	365.126322708	138	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.11111111111111	1.85185185185185	2.51851851851852	16.5411049858285	10.0938513784927	2.27337372067354	-2.09817291664859	2.13657242881975	-2.40015417330197	6.06385905319747	-0.141140446134821	1.49177727765678	842.63550545911	19.0622671644987	14.5907650261545	14.5907650261545	13.1141935407296	8.57985735568788	8.57985735568788	5.99759243667425	5.99759243667425	4.00607802844547	4.00607802844547	2.55949794589029	2.55949794589029	-3.41	1825719.56898825	18.383145769225	8.80076433212051	5.27975346656206	156.33906111217	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	36.4078554491419	35.9049398723773	11.984273114623	6.60688196451292	23.8573374598156	23.7357500705022	0	5.31678860400633	0	12.462662452074	13.2137639290258	71.8002267063824	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	36.9153347218421	14.3259373219437	0	22.3422617903918	60.6733237229884	0	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	12.3901269108779	24.3406669124198	5.563451491697	6.07602010683388	30.3414883806803	30.331835342308	5.31678860400633	9.4737259076001	10.164716339692	0	35.3037548749056	2.55905367961204	1.4681888434414	-0.481296795940362	15.4794856303684	3.73840930722522	0.101021454028972	0	0.190476190476191	27	1	6	0	1	1	2	0	2	5	1	6	7	0	1	1	3	2.3932	99.2502	4.24588110577459
CHEMBL4584316	O=C(COc1ccc(C(=O)/C=C/c2ccccc2Br)cc1)N[C@H]1CCOC1=O	12.2799688946325	-0.604133339595135	12.2799688946325	0.139081563244622	0.403303482824503	444.281	426.137	443.036834776	144	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.17857142857143	1.92857142857143	2.60714285714286	79.9187312568414	10.093466039018	2.27346234676997	-2.0982883949804	2.18094193823622	-2.40015420614355	9.10326801582895	-0.141140473546022	1.51258147308482	907.266890802067	19.9325106525018	14.8913792299741	16.4773757690888	13.5248771432526	8.68550625885916	9.47850452841652	6.10842177887356	6.96275867804808	4.09883642849414	4.82100694940911	2.5991631442391	3.01610848889017	-2.93	2635671.84917285	19.8212027062785	9.32236509293618	5.29438886399359	170.206608717811	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	34.1290451033342	48.0473270476728	16.4569926304554	6.60688196451292	23.8573374598156	39.6656939684515	0	5.31678860400633	0	12.462662452074	13.2137639290258	70.2065791537532	0	5.74951183328391	10.0536515578064	0	5.74951183328391	15.9299438979493	36.9153347218421	14.3259373219437	0	22.3422617903918	59.0796761703592	0	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	12.3901269108779	24.3406669124198	10.0361710075294	6.07602010683388	30.3414883806803	24.2654682738464	21.2467325019557	9.4737259076001	11.0873498206801	3.43433753381733	35.4394128537858	2.55975055599573	1.41830222212621	-0.511619893142799	13.5143910169327	3.71600334657708	0.092072543227818	0	0.190476190476191	28	1	6	0	1	1	2	0	2	5	1	7	7	0	1	1	3	3.1557	106.9502	5.48678239993206
CHEMBL4471989	O=C(COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)N[C@H]1CCOC1=O	12.2521911168548	-0.610182722311184	12.2521911168548	0.176890205219931	0.439374434114247	399.83	381.686	399.087350356	144	0	0.328270785395513	-0.483787158867604	0.483787158867604	0.328270785395513	1.17857142857143	1.92857142857143	2.60714285714286	35.4956920187766	10.092754515352	2.2734662361246	-2.09827438611284	2.17494800277568	-2.40015420626653	6.31734605455107	-0.141140483377752	1.51258147308482	907.266890802067	19.9325106525018	14.8913792299741	15.6473081759925	13.5248771432526	8.68550625885916	9.06347073186839	6.10842177887356	6.51562190561417	4.09883642849414	4.44304247639988	2.5991631442391	2.79789059865418	-3.12	2635671.84917285	19.6363376913265	9.19103749747084	5.2035991848642	166.642327339052	14.7905145116064	11.7913526624319	12.3901269108779	0	5.90717972935151	5.96930528795185	9.58907436814364	4.79453718407182	0	0	29.8000410956173	48.0473270476728	17.0069064283643	6.60688196451292	23.8573374598156	35.3366899607347	0	5.31678860400633	0	12.462662452074	13.2137639290258	70.7564929516621	0	5.74951183328391	10.0536515578064	0	5.74951183328391	11.6009398902325	36.9153347218421	14.3259373219437	0	22.3422617903918	54.6069566545268	5.02263331374133	6.07602010683388	0	81.7	17.9183258464513	14.3836115522155	0	12.3901269108779	29.3633002261612	5.563451491697	6.07602010683388	36.4078554491419	18.1991012053848	5.31678860400633	21.0746657978326	10.1621866799895	6.05886655114747	35.3999809045355	3.12173289527812	1.2392898764472	-0.576410398407062	13.056381329004	3.57117261741041	0.077910655705925	0	0.190476190476191	28	1	6	0	1	1	2	0	2	5	1	7	7	0	1	1	3	3.0466	104.2602	5.33629907461035
CHEMBL3828440	O=C(COc1ccc2c(=O)c3ccc(OCC(=O)NCC4CCCO4)cc3oc2c1)NCC1CCCO1	12.9712674354486	-0.252632561318624	12.9712674354486	0.057363030518129	0.398245420782462	510.543	480.303	510.20021592	196	0	0.257529420265554	-0.483643294532496	0.483643294532496	0.257529420265554	0.783783783783784	1.27027027027027	1.7027027027027	16.4992707605858	10.1236879816952	2.17585990402623	-2.11898538152255	2.25420775681602	-2.3455593308367	5.90541609733722	-0.123857513632976	1.2081619222709	1228.2206197841	25.6143089283765	20.4558562890934	20.4558562890934	18.0468465311072	12.5782485434475	12.5782485434475	9.20267791334207	9.20267791334207	6.4569646263014	6.4569646263014	4.45830931960011	4.45830931960011	-3.63	421805918.833273	25.037756401659	11.6146623514936	6.38706187514532	212.735547886845	33.9981799602662	22.6650639498523	13.2137639290258	5.42879039190054	11.814359458703	0	14.3836115522155	0	0	0	0	49.9487547655505	38.4360108777742	22.9803812044262	32.9536771203972	33.7528481709171	0	10.6335772080127	0	37.8912192672006	39.5170406698768	46.621529986742	0	11.4990236665678	25.5360935075133	0	11.4990236665678	0	63.5393329040764	19.0628002757437	0	25.683286491704	45.6098905318948	0	21.9384887122141	0	125.33	0	14.3836115522155	0	42.664846555126	46.527025190607	38.8970504207299	0	36.3982024107697	0	10.6335772080127	23.3646027522535	28.1448998900619	0	37.1845897979588	6.39158174160641	0.444818604246053	0.295817004025756	9.64639427697692	4.00714183738159	2.05142351440922	0	0.444444444444444	37	2	10	0	2	2	2	1	3	8	2	10	10	0	2	2	5	2.2942	134.9474	3.60345196201287
CHEMBL1668233	O=C(CSc1nc2ccc(NC(=O)CCl)cc2s1)NCc1ccccc1	11.9982665056538	-0.249798525847182	11.9982665056538	0.034098114120661	0.461888178869302	405.932	389.804	405.037246432	134	0	0.238796777089311	-0.351297674449198	0.351297674449198	0.238796777089311	1.11538461538462	1.92307692307692	2.69230769230769	35.4956644360249	10.204665615544	2.09086154062969	-2.03490834413275	2.30742569586358	-2.23933872777779	8.01286890003444	-0.118371811199063	1.54793842786842	915.200022317219	18.3551603833121	13.6982937274413	16.0872158353152	12.6353615907848	7.83670173477549	10.1733193591816	5.39508724992648	7.91546435022468	3.43318569932563	5.83705266406971	2.2121888677737	4.2166159422221	-2.09	1090792.81445159	18.6936853544489	9.02422981434192	5.20275546564892	163.704028500188	10.6335772080127	5.88000344497034	4.33965568067355	11.814359458703	0	0	9.58907436814364	4.98397852094721	0	22.9377257681672	42.0937202916992	23.7625526970818	12.2321426805961	15.9694742408322	9.58907436814364	62.4179770850303	0	10.3007671249535	0	10.8844120865861	16.9496456557235	54.0943880393899	0	0	10.6335772080127	5.68738627468356	0	34.6996107175584	28.4311950313673	16.1338307740562	0	5.563451491697	52.8705922283664	0	10.2166206340854	0	71.09	0	9.58907436814364	0	17.6943629036734	17.9849962873429	20.1197278064559	23.0986708273258	6.06636706846161	42.4645694792313	15.6175557289599	11.6009398902325	1.7641177656741	8.387652756138	27.8645331932319	5.60980182899902	2.59016657236257	-0.059274683111268	15.2698801597885	0	0.517566851361598	0	0.166666666666667	26	2	5	0	0	0	2	1	3	5	2	8	7	0	0	0	3	3.8821	107.9824	5.21467016498923
CHEMBL4175432	O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)NNC(=S)Nc1ccccc1	13.6980286065754	-0.2747289409591	13.6980286065754	0.030069348005475	0.145077758133335	535.72	510.52	535.11703804	184	0	0.263029614201385	-0.331390597096767	0.331390597096767	0.263029614201385	1.02777777777778	1.75	2.52777777777778	32.16662449022	9.97175751234669	2.22420506483046	-2.14147650933306	2.34399148648148	-2.44143119239299	7.99365222058354	-0.118602234717954	1.32886618781192	1451.4686951065	24.9072021471899	19.4518120223348	21.901301765118	17.5805200359184	11.7096557304222	13.9199991614673	8.44432591950774	10.878694606957	5.90281372143186	8.26902048065378	4.21193628455769	6.48190055476116	-3.21	230290341.865387	24.4829021493175	11.2361643690724	5.61001856797543	221.85524958762	5.31678860400633	4.83039641962057	10.2688733665455	5.90717972935151	5.55926689505201	0	25.0077568101558	4.98397852094721	0	11.3367858779347	60.292821497084	61.1607970550679	10.5645334683849	17.6838342271242	4.79453718407182	62.2401677932177	0	20.4026609629593	0	37.3844793794373	11.0696422107531	87.0215249408352	0	0	21.7276382932791	5.68738627468356	0	35.3165442703725	26.3235483895616	24.1809368358364	0	28.8456934229473	70.6146443505086	0	10.2166206340854	0	88.05	0	9.58907436814364	0	22.3317371158751	11.7011928877333	47.15074489217	22.2024836347894	15.9038855257261	60.6636706846161	16.1683713982271	17.2018519639939	1.70063528806584	8.10218177687635	33.1629608361083	4.56854904528811	8.28752649393073	-0.192609704375577	19.2943810825664	4.17308422435063	0.403290957189211	0	0.230769230769231	36	3	7	1	0	1	2	2	4	7	3	10	6	0	0	0	5	4.495	150.7311	5.27327279097343
CHEMBL4085014	O=C(C[n+]1ccc2c(c1)[nH]c1ccccc12)c1ccc(Br)cc1.[Br-]	12.3872606449987	0	12.3872606449987	0	0.373779618749338	446.142	432.03	443.947287268	120	0	0.227018699170759	-1	1	0.227018699170759	0.958333333333333	1.66666666666667	2.45833333333333	79.9188008184955	10.1224146297009	2.1382832487464	-1.98833976530314	2.22926342520153	-2.99600467569696	9.10299682105171	-0.681470566509105	1.68999859302204E-06	1022.59407621466	15.8111903089421	12.6693505742547	15.8413436524841	11.2035099382067	7.38868639459948	8.18168466415684	5.5451741744319	6.46084970322359	3.99672255391161	4.52538806694985	2.83623476949352	3.10056752601264	-1.98	337905.160467545	16.8630734587677	6.86955451743167	3.14080364959692	157.762262324513	21.9654293730735	5.51670071761626	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	46.2617792402574	18.1991012053848	32.3916872225369	0	26.3430876839895	43.5190387084764	0	4.98397852094721	0	6.54475640591258	0	77.0271617669101	0	0	21.5485504999176	0	0	15.9299438979493	10.7672234673121	6.54475640591258	0	10.3579886757688	71.4637102752131	0	21.8058498641621	0	36.74	0	4.79453718407182	0	22.7646957984912	6.54475640591258	21.0695724427619	10.7724484289296	0	53.3589892017872	39.1130236242814	0	2.89207310233886	3.38461641889417	15.7877797207803	2.37669146326524	2.86966296086336	0.095334362139918	17.7343205242503	3.94986111111111	0.326327003023432	0	0.052631578947369	24	1	3	0	0	0	2	2	4	1	1	5	3	0	0	0	4	1.258	94.4722000000001	4.36451625318509
CHEMBL4063371	O=C(C[n+]1ccc2c(c1)[nH]c1ccccc12)c1ccc2ccccc2c1.[Br-]	12.7349548059965	0	12.7349548059965	0	0.351957242201847	417.306	400.17	416.052425264	132	0	0.227039810405792	-1	1	0.227039810405792	0.814814814814815	1.55555555555556	2.44444444444444	79.9040003961372	10.0432941506773	2.1440976223777	-2.01599353866227	2.23113857940053	-2.9960052667346	6.0614541246116	-0.68147006169052	1.79999813880198E-06	1289.55847550775	17.5098609216914	14.5234369088144	16.1094334479291	12.7759895832781	8.69372109395116	8.69372109395116	6.60021096680936	6.60021096680936	4.9019664977136	4.9019664977136	3.56321868059511	3.56321868059511	-2.98	2121926.49291025	17.434638716503	6.96924576692164	3.12835706449681	166.576379250607	21.9654293730735	5.51670071761626	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	54.5973036161545	22.9051825658528	27.9189677067045	0	26.3430876839895	38.3615432394566	0	4.98397852094721	0	6.54475640591258	0	90.7535434564625	0	0	21.5485504999176	0	0	0	10.7672234673121	6.54475640591258	0	10.3579886757688	85.1900919647655	0	32.5782982930917	0	36.74	0	4.79453718407182	0	22.7646957984912	6.54475640591258	27.3693013558591	10.7724484289296	0	65.4917233387104	29.2494467947936	0	1.9397193877551	0	16.1583919088501	4.62141454516129	2.89727866902782	0.107605715125557	24.3038770473228	3.9819850718065	0.323060988284203	0	0.043478260869565	27	1	3	0	0	0	3	2	5	1	1	4	3	0	0	0	5	1.6487	104.2782	4.44611697335612
CHEMBL4093646	O=C(C[n+]1ccc2c(c1)[nH]c1ccccc12)c1ccccc1.[Br-]	12.2912666918619	0	12.2912666918619	0	0.415585176558214	367.246	352.126	366.0367752	114	0	0.227017389956257	-1	1	0.227017389956257	0.869565217391304	1.56521739130435	2.39130434782609	79.9040003353512	10.1229073032463	2.13440844733807	-1.97832626250286	2.22828757291851	-2.99600449877564	6.06034804456239	-0.681470522438263	1.56249881781343E-06	976.432825086211	14.9409468209391	12.3687363704351	13.9547329095498	10.8096630880893	7.28902055557191	7.28902055557191	5.40430655338553	5.40430655338553	3.92628995179742	3.92628995179742	2.824499009037	2.824499009037	-2.46	239400.305739241	15.4362475465091	6.34320755051983	2.89866271891935	143.894714718872	21.9654293730735	5.51670071761626	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	48.5309365476929	6.06636706846161	27.9189677067045	0	26.3430876839895	27.5890948105271	0	4.98397852094721	0	6.54475640591258	0	78.6208093195393	0	0	21.5485504999176	0	0	0	10.7672234673121	6.54475640591258	0	10.3579886757688	73.0573578278423	0	21.8058498641621	0	36.74	0	4.79453718407182	0	22.7646957984912	6.54475640591258	16.5968529269295	10.7724484289296	0	59.4253562702488	23.183079726332	0	1.92365740740741	0	15.6905185500126	2.38707962518749	2.90364939507075	0.112093621399177	19.6824604901138	3.95796296296296	0.342577947845805	0	0.052631578947369	23	1	3	0	0	0	2	2	4	1	1	4	3	0	0	0	4	0.495499999999999	86.7722	4.22475374025976
CHEMBL4073878	O=C(C[n+]1ccc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1)c1ccc2ccccc2c1.[Br-]	13.1337156912585	0	13.1337156912585	0	0.240714323972506	541.876	519.7	540.060403104	172	0	0.227039811510509	-1	1	0.227039811510509	0.771428571428571	1.48571428571429	2.31428571428571	79.9040005256434	10.0432580328418	2.17406361160648	-2.07439584205138	2.28603523081944	-2.99600680519495	6.30104594041661	-0.681509999164836	2.53499588604861E-06	1688.69092864856	23.0703388540064	18.8651228352686	21.2070483204018	16.6529996809898	11.3210652876118	11.699029760621	8.63095274831179	9.06738852878377	6.42411802289338	6.67609433823286	4.69563774838914	4.82162590605888	-3.47	119284404.002031	23.2802245162296	9.64803558518808	4.47371285153139	218.511653284545	21.5485504999176	5.51670071761626	12.3936871432262	12.3280013522775	0	0	4.79453718407182	0	4.56709964779136	0	78.3309776433102	40.601368194473	39.4863574263584	0	26.3430876839895	49.9624831296892	0	4.56709964779136	0	13.0895128118252	0	125.605096535747	0	0	21.5485504999176	0	0	11.6009398902325	10.3503445941563	13.0895128118252	0	15.9214401674658	109.455560238612	5.02263331374133	32.5782982930917	0	25.88	0	4.79453718407182	0	29.3094522044038	0	33.4199903578968	21.8526006382428	0	59.2948797670973	59.2948797670973	11.6009398902325	4.29365562274292	6.09348447449025	13.1337156912585	5.3390610957754	4.17936883343113	0.093023536575124	32.5431702300564	4.08784693793683	1.01445135551123	0	0.066666666666667	35	0	3	0	0	0	4	2	6	2	0	5	5	0	0	0	6	3.8238	138.4715	4.81815641205523
CHEMBL4280704	O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1	12.6252911102713	0.086757947005964	12.6252911102713	0.086757947005964	0.632192796272083	469.17	453.042	466.991527592	140	0	0.226614459865697	-0.352367893412325	0.352367893412325	0.226614459865697	1.14814814814815	1.92592592592593	2.66666666666667	79.9187312553846	10.1179350459268	2.23927034530417	-2.35342474823654	2.30207976516817	-2.49099501788726	9.10397374308255	-0.130280287490481	1.42785522284919	1000.58070801428	18.9658908473214	14.2532813433722	17.3511357745239	13.0248771432526	8.46929781139612	10.0182250269719	6.35056798049779	8.01930513315353	4.67297630285845	6.03742359857307	3.252971872726	4.05322418707978	-1.83	2041470.88544117	18.5294625359571	7.65538406810886	3.76529657181179	174.157709272909	14.7837979826482	17.7923600733673	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	29.2682468489266	33.6261295265696	36.8485887110958	21.8523124648735	4.79453718407182	61.8902676208334	0	19.8518452936921	0	6.42082162292601	31.0789353545008	50.8047024867745	0	0	4.89990973085048	5.81786277783503	0	39.1318236784144	51.9380506466939	11.2153588069978	0	5.563451491697	35.1959843675949	10.0452666274827	11.0334014352325	0	65.12	0	4.79453718407182	0	5.90717972935151	29.5556010622338	39.9769480324221	0	18.4600542116878	17.1631203709252	35.7817891916415	23.201879780465	0.936317657020565	15.5195808647508	28.5167807317615	1.92897190833411	1.66258322403198	0.966116321949656	5.30758461685195	3.73638877736821	2.73123145348674	0	0.277777777777778	27	1	6	0	1	1	1	2	3	4	1	9	3	0	1	1	4	3.9185	110.5477	4.5016894462104
CHEMBL4214539	O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1	12.5570749349122	0.141325848240532	12.5570749349122	0.141325848240532	0.687054095634327	434.725	417.589	433.030499944	134	0	0.226613545755579	-0.352367893412325	0.352367893412325	0.226613545755579	1.15384615384615	1.88461538461538	2.61538461538462	79.9187312314867	10.1197846687976	2.23749871219896	-2.35332682108768	2.30004155159506	-2.49096772690566	9.10397291384913	-0.130280805605708	1.42538352830319	934.409378101939	18.0956473593183	13.9526671395526	16.2945926246858	12.6141935407296	8.36364890822484	9.53461165079142	6.22857304210096	7.51934572174747	4.60222142016328	5.47961575247936	3.20563445066391	3.81118653864278	-2.12	1399813.42427024	17.301662414966	7.24599688394384	3.41134319476519	163.854443046027	14.7837979826482	17.7923600733673	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	23.7336740271557	33.6261295265696	41.8712220248371	11.8070458373908	4.79453718407182	50.2893277306009	0	19.8518452936921	0	6.42082162292601	31.0789353545008	51.8484362414948	0	0	4.89990973085048	5.81786277783503	0	27.5308837881819	51.9380506466939	11.2153588069978	0	5.563451491697	41.2623514360565	5.02263331374133	11.0334014352325	0	65.12	0	4.79453718407182	0	5.90717972935151	24.5329677484925	39.9769480324221	0	6.32732007476454	35.36222157631	35.7817891916415	11.6009398902325	0.948467010516073	9.44838347645609	28.5142904263031	1.6623492544338	1.79047331826823	1.03755291005291	7.43400749173948	3.83897544385598	2.85327844615212	0	0.277777777777778	26	1	6	0	1	1	1	2	3	4	1	8	3	0	1	1	4	3.2651	105.5377	4.67571754470231
CHEMBL231606	O=C(Cc1csc2nc(-c3ccc(Br)cc3)cn12)N/N=C/c1ccc(Cl)cc1Cl	12.284344572208	-0.231548455130104	12.284344572208	0.18236885340556	0.27284642987348	508.228	495.124	505.937049496	146	0	0.245543935835825	-0.293523558186761	0.293523558186761	0.245543935835825	1.24137931034483	2.03448275862069	2.79310344827586	79.9187312872749	10.1609335958877	2.12128112643937	-2.00661137888029	2.24959750151629	-2.19981546950812	9.10300111092636	-0.119975985923181	1.45065564353109	1217.18226534343	20.3801044096945	14.7726402595381	18.6869912716174	13.9912036384414	8.47786229034693	10.9064423171776	6.14844269618339	8.74430702464882	4.12041119221845	6.10022964745367	2.70030055324863	4.29483995072476	-2.19	5301878.51498792	20.0978162388406	8.66864219386946	4.69767264955353	188.669512370537	0	0	4.96087292277203	5.90717972935151	0	0	9.19523179033362	10.4097699180576	5.10140752573972	11.3367858779347	57.3309248837992	24.2654682738464	37.8930901498952	23.3519835110511	4.79453718407182	67.551262788008	0	14.8104645243194	5.10140752573972	6.42082162292601	0	79.8168414511708	0	11.2573794865455	5.42579139711039	0	0	50.4686095563491	21.5064534360958	11.2153588069978	0	11.2573794865455	63.6156028628824	10.0452666274827	16.2182524093175	0	58.76	0	4.79453718407182	0	12.3280013522775	15.6087181191797	26.3848999199984	17.5513864574701	18.1991012053848	40.2430692221872	31.4411213417467	23.201879780465	2.94590342363284	16.8825475716793	17.758287305894	6.90806768563047	5.92012310602895	-0.231548455130104	13.0121655841948	3.61000933362537	0	0	0.05	29	1	5	0	0	0	2	2	4	5	1	9	5	0	0	0	4	5.8249	122.1077	4.51999995979146
CHEMBL397484	O=C(Cc1csc2nc(-c3ccc(Br)cc3)cn12)N/N=C/c1ccccc1	12.1993988470044	-0.165951099932881	12.1993988470044	0.165951099932881	0.367379047948661	439.338	424.218	438.0149942	134	0	0.24554392985682	-0.293523558186761	0.293523558186761	0.24554392985682	1.18518518518519	1.96296296296296	2.74074074074074	79.9187312394776	10.1609346315478	2.11938650111863	-1.99423539776611	2.24712197738425	-2.19933805339261	9.10299951395658	-0.119975659958833	1.46244815873835	1100.18660426775	18.6396174336883	14.1714118518989	16.5739049719413	13.1866731858011	8.27254754814807	9.94519862896032	5.89329140924376	7.6455198304966	3.96747205132739	5.38486656842089	2.63819549389716	3.77544595889379	-2.77	2597407.86278946	17.6342320359921	7.85451799750796	4.14975867806815	168.062979916773	0	0	4.96087292277203	5.90717972935151	0	0	9.19523179033362	10.4097699180576	5.10140752573972	11.3367858779347	58.3945133771806	17.6961856286202	27.3070053444569	18.3293501973098	4.79453718407182	44.3493830075429	0	14.8104645243194	5.10140752573972	6.42082162292601	0	81.9043089606114	0	11.2573794865455	5.42579139711039	0	0	27.2667297758841	21.5064534360958	11.2153588069978	0	11.2573794865455	75.7483369998056	0	16.2182524093175	0	58.76	0	4.79453718407182	0	12.3280013522775	0	31.9483514116954	11.3367858779347	6.21460057953532	70.5749045644953	31.4411213417467	0	2.98926329000782	4.95937615414211	17.7110173971532	5.96526754830611	6.32300110573136	-0.165951099932881	17.6375176139481	3.83050799064421	0	0	0.05	27	1	5	0	0	0	2	2	4	5	1	7	5	0	0	0	4	4.5181	112.0877	4.68999998823075
CHEMBL230139	O=C(Cc1csc2nc(-c3ccc(Br)cc3)cn12)N/N=C/c1ccccc1O	12.2218265680928	-0.245127214823282	12.2218265680928	0.110119071043594	0.349455090016958	455.337	440.217	454.00990882	140	0	0.245543945711232	-0.507273846332841	0.507273846332841	0.245543945711232	1.25	2.03571428571429	2.82142857142857	79.9187312561007	10.1609295642626	2.12064479066097	-2.00211316941463	2.2479368337447	-2.19955127092261	9.10299987102898	-0.119977502659111	1.46177891942483	1164.64383903587	19.5098609216914	14.5412751782092	16.9437682982517	13.597356788324	8.41282101256472	10.085472093377	6.04142353182134	7.79365195307418	4.09466830626517	5.51206282335867	2.69079602823019	3.82804649322682	-2.97	3762302.53377144	18.3959489495035	7.95372308328084	3.97447416238408	172.85721366897	5.10652739484071	5.74951183328391	4.96087292277203	5.90717972935151	0	0	9.19523179033362	10.4097699180576	5.10140752573972	11.3367858779347	40.1954121717958	24.2654682738464	32.8704568361539	18.3293501973098	9.90106457891253	44.3493830075429	0	14.8104645243194	5.10140752573972	6.42082162292601	0	75.8379418921498	0	17.0068913198294	5.42579139711039	0	5.74951183328391	27.2667297758841	26.6129808309365	11.2153588069978	0	11.2573794865455	69.681969931344	0	16.2182524093175	0	78.99	0	9.90106457891253	0	18.0775131855614	5.563451491697	26.3848999199984	17.5513864574701	24.2654682738464	40.2430692221872	31.4411213417467	0	2.93793291449342	4.9183306343603	17.682887267002	15.5277357828458	5.74201047715866	-0.135008143779688	14.7184670037229	3.52431073086335	0	0	0.05	28	2	6	0	0	0	2	2	4	6	2	8	5	0	0	0	4	4.2237	113.7525	5.36999951009909
CHEMBL3196184	O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12.7347721615221	-3.70526384067171	12.7347721615221	0.023332542903666	0.442558455885522	547.225	530.089	544.925565844	154	0	0.270906731251132	-0.506079399733597	0.506079399733597	0.270906731251132	1.20689655172414	1.93103448275862	2.6551724137931	79.9197639693205	10.1906145069502	2.26381595951539	-2.25647538732966	2.30111548030194	-2.40202695255806	9.1082821898709	0.073001871985812	1.74480122654253	1053.45726428266	21.0182970901287	15.0086901939112	18.9971798530684	13.7857308315145	8.48208144713188	11.5081413150472	6.06886213223605	9.77680954014392	4.13144296789862	7.08840585215512	2.6431126106706	5.35575748673329	-1.79	2824948.68185697	21.9078354221359	9.34936269622657	5.22754506317895	184.412645403762	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	21.996310966411	46.2617792402574	28.6891353110516	28.7965674999113	23.0557245170415	54.0049592581931	0	9.73100738840662	5.10140752573972	4.89548347551778	26.303276740851	56.4705444258285	0	5.74951183328391	5.42579139711039	0	5.74951183328391	31.8598877958987	56.2545974202037	14.7601541072076	0	15.9214401674658	55.340532443692	0	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	23.2499349365552	4.47271951583241	34.785284844678	12.1327341369232	0	42.3870867187488	4.73686295380005	33.1805658580248	6.52112071982999	12.4068707569754	13.8421798650961	2.86578222485423	-0.59849014452456	9.05675917458911	1.28876895858971	1.22503976057027	-3.70526384067171	0.222222222222222	29	2	8	0	1	1	2	0	2	6	2	11	5	0	1	1	3	2.702	114.5868	5.01322826573376
CHEMBL4209263	O=C(N/N=C/c1cc(Br)ccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12.7073094177132	-3.69528718012687	12.7073094177132	0.013704494133371	0.515326195954533	468.329	450.185	467.015053776	148	0	0.270906731232958	-0.507272463601598	0.507272463601598	0.270906731232958	1.21428571428571	1.96428571428571	2.71428571428571	79.9187312590623	10.191183804394	2.26354993360349	-2.25647400712425	2.20246633630114	-2.40202687766186	9.10300953019465	0.073001872499313	1.7319581134378	1004.03070515171	20.1480536021256	14.7080759900916	17.110569110134	13.3750472289915	8.3764325439606	10.6094941423186	5.94655388090027	8.80016438963362	4.06336061683624	6.45124912214968	2.58759509892208	4.42075068744038	-2.27	1943933.91210103	20.4638941045674	8.82231301975473	4.76394660313066	170.545097798121	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	21.996310966411	36.3982024107697	28.6891353110516	24.3238479840789	23.0557245170415	38.0750153602437	0	9.73100738840662	5.10140752573972	4.89548347551778	26.303276740851	58.0641919784577	0	5.74951183328391	5.42579139711039	0	5.74951183328391	15.9299438979493	56.2545974202037	14.7601541072076	0	15.9214401674658	56.9341799963212	0	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	18.7772154207228	4.47271951583241	40.8516519131396	12.1327341369232	0	26.4571428207994	4.73686295380005	32.6811790790404	3.28429878584092	12.3548131225503	13.5817400502813	2.90046245497097	-0.551328745242626	10.5712936340935	1.29793562525638	1.24155984000244	-3.69528718012687	0.222222222222222	28	2	8	0	1	1	2	0	2	6	2	10	5	0	1	1	3	1.9395	106.8868	5.14086170270547
CHEMBL4212776	O=C(N/N=C/c1cc(Cl)ccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12.6992555058131	-3.7047393406207	12.6992555058131	0.026402989213235	0.56303879572929	423.878	405.734	423.065569356	148	0	0.270906731238498	-0.507272015399138	0.507272015399138	0.270906731238498	1.21428571428571	1.96428571428571	2.71428571428571	35.4956921891515	10.1902635169542	2.26355612022896	-2.25647387414204	2.19920403015391	-2.40202686392506	7.8874059183618	0.073001872217319	1.7319581134378	1004.03070515171	20.1480536021256	14.7080759900916	16.2805015170378	13.3750472289915	8.3764325439606	10.1944603457705	5.94655388090027	8.32092464131392	4.06336061683624	6.19309458622038	2.58759509892208	4.22250112005105	-2.46	1943933.91210103	20.2787946706158	8.69789469644462	4.68213365459136	166.980816419361	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	17.6673069586941	36.3982024107697	29.2390491089605	24.3238479840789	23.0557245170415	33.7460113525269	0	9.73100738840662	5.10140752573972	4.89548347551778	26.303276740851	58.6141057763666	0	5.74951183328391	5.42579139711039	0	5.74951183328391	11.6009398902325	56.2545974202037	14.7601541072076	0	15.9214401674658	52.4614604804888	5.02263331374133	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	23.7998487344642	0	52.9843860500628	0	0	10.5271989228501	16.3378028440326	31.9025365849288	5.84954517073012	12.3267604295145	13.9150089066865	2.77081139187083	-0.627040550798181	10.1358318189726	1.24349118081193	1.21557218568145	-3.7047393406207	0.222222222222222	28	2	8	0	1	1	2	0	2	6	2	10	5	0	1	1	3	1.8304	104.1968	4.97798426018228
CHEMBL4285414	O=C(N/N=C/c1ccc(Br)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4645544638904	-0.618831746356097	14.4645544638904	0.030479062250347	0.270209246715293	468.286	453.166	467.03931504	150	0	0.339120830731822	-0.453453113183101	0.453453113183101	0.339120830731822	1.13333333333333	1.96666666666667	2.76666666666667	79.9187312829176	10.2284306518014	2.1049256524286	-2.09575822515941	2.30508218009643	-2.23749318302017	9.10299910892594	0.252315138369763	1.38315395144422	1223.78907273314	20.9240744840645	15.3950559482216	16.9810524873363	14.5805200359184	8.83471656550372	9.62771483506108	6.17198174583733	7.08765727462902	4.07955991927695	4.60822543231518	2.67769571363818	2.9420284701573	-3.72	9538523.54699238	19.5901316850309	8.74570969292711	4.63538917295674	178.659281905544	15.0376300787536	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	28.0626780348726	41.9616539024667	28.6201600022037	11.6008247940001	13.9218151855467	44.8964466997388	0	15.3937484390048	5.10140752573972	0	5.31678860400633	82.8443826079559	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	15.9299438979493	22.2136721337678	0	5.8172208410459	5.563451491697	76.5651178009528	0	11.0334014352325	0	91.4	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	15.4223952219942	24.4137017849201	24.5264212801494	24.2654682738464	41.7418884667002	4.73686295380005	21.0829602749545	3.34384778380102	19.0840775341046	7.10829892039014	4.05384162502189	-0.11531464030011	14.3938090027213	4.79847949930667	0	0	0	30	3	7	0	0	0	2	2	4	4	3	9	5	0	0	0	4	5.4124	116.4581	6.03621217265444
CHEMBL4292618	O=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4829360111181	-0.645792767282065	14.4829360111181	0.011385264310395	0.25476919420207	458.28	444.168	457.050858268	156	0	0.339120830754196	-0.453453113183101	0.453453113183101	0.339120830754196	1.09677419354839	1.96774193548387	2.7741935483871	35.4982628021591	10.2223652433243	2.10592880733839	-2.09590643450564	2.30601920595611	-2.23754920242626	6.41671784531195	0.252315102214556	1.3827782133469	1292.00164428017	21.7943179720676	15.6956701520412	17.2075280440781	14.9912036384414	8.940365468675	9.69629441469346	6.29397668423416	7.10837693771538	4.15321214802231	4.89224142676033	2.72153219077697	3.02806297867545	-3.62	13918026.3351365	20.6446482279973	9.02981663538851	4.93278345479372	185.398266753666	15.0376300787536	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	29.2682468489266	41.9616539024667	24.1474404863713	21.6460914214828	13.9218151855467	52.1683825822545	0	15.3937484390048	5.10140752573972	0	5.31678860400633	82.3505626511446	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	23.201879780465	22.2136721337678	0	5.8172208410459	5.563451491697	66.0260312166588	10.0452666274827	11.0334014352325	0	91.4	11.848335353384	9.18495223174664	0	11.4368981079675	27.0054071732313	11.4525912829264	18.3473347164585	42.7255224855342	0	25.8119445687509	27.9387427342651	20.1485416611068	11.7654158715262	19.0977041541084	7.81106692134922	3.79583328696477	-0.171163195381997	11.7637669660051	4.67772322321038	0	0	0	31	3	7	0	0	0	2	2	4	4	3	10	5	0	0	0	4	5.9567	118.7781	4.8520146793162
CHEMBL4293243	O=C(N/N=C/c1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4377687496047	-0.662412017862956	14.4377687496047	0.003693347964632	0.328152540638656	407.38	392.26	407.11938116	150	0	0.339120830731922	-0.453453113183101	0.453453113183101	0.339120830731922	1.06666666666667	1.9	2.7	19.1435899741225	10.2196247098137	2.10501282133262	-2.09572585593782	2.30491469478814	-2.23753140863579	5.90114220398708	0.252313538474786	1.38315395144422	1221.78907273314	20.9240744840645	15.3950559482216	15.3950559482216	14.5805200359184	8.83471656550372	8.83471656550372	6.17198174583733	6.17198174583733	4.07955991927695	4.07955991927695	2.67769571363818	2.67769571363818	-4.27	9538523.54699238	19.0641201718558	8.39442150854926	4.40941593256264	168.957269702829	15.0376300787536	17.2139098950975	11.5667326743298	0	0	6.03111451233807	0	23.9851371974791	5.10140752573972	0	12.1327341369232	41.9616539024667	24.1474404863713	11.6008247940001	18.3122302332215	28.9665028017895	0	15.3937484390048	5.10140752573972	0	5.31678860400633	84.1888839331694	0	11.4990236665678	15.4794429549168	19.262753554105	11.4990236665678	0	22.2136721337678	0	11.6344416820918	5.563451491697	72.0923982851204	0	11.0334014352325	0	91.4	11.848335353384	13.5753672794215	0	17.2541189490134	16.9601405457486	11.4525912829264	42.612802990305	24.5264212801494	0	25.8119445687509	4.73686295380005	32.9357426302237	0	19.0024916615284	6.93048997328188	3.70221824156612	-0.56056800472825	12.3677259721466	4.62189952598154	0	0	0	30	3	7	0	0	0	2	2	4	4	3	9	5	0	0	0	4	4.789	108.7161	5.63264407897398
CHEMBL4285953	O=C(N/N=C/c1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.8465342674154	-0.499819425270363	12.8465342674154	0.331734218532191	0.342693480890385	389.39	373.262	389.128802972	144	0	0.339119227959784	-0.456543499470171	0.456543499470171	0.339119227959784	1.06896551724138	1.86206896551724	2.6551724137931	19.1421451659463	10.219650515126	2.05739324286708	-2.08219400174242	2.28325785253975	-2.23612179944896	5.90065866655598	0.252321384407166	1.3334984735641	1153.893747032	20.0538309960614	15.094441744402	15.094441744402	14.1698364333955	8.72906766233244	8.72906766233244	6.0511580381566	6.0511580381566	4.0098897160685	4.0098897160685	2.63114565236986	2.63114565236986	-4.2	6621179.70955379	18.1767403343512	8.21832288234669	4.56069740810632	164.791734299902	15.0376300787536	22.9634217283814	0	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	12.1327341369232	54.0943880393899	18.0810734179097	11.6008247940001	13.9218151855467	28.9665028017895	0	15.3937484390048	5.10140752573972	0	5.31678860400633	84.4380301605852	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	22.2136721337678	0	5.8172208410459	5.563451491697	78.158765353582	0	11.0334014352325	0	91.4	6.03111451233807	9.18495223174664	0	5.8172208410459	22.7498614329484	11.0334014352325	18.3473347164585	54.8582566224574	6.06636706846161	25.8119445687509	4.73686295380005	18.7402144569941	0	19.1640976233576	7.36357151145271	4.34321072497924	0.977359731108452	15.8539770194748	4.89090226596642	0	0	0	29	3	7	0	0	0	2	2	4	4	3	8	5	0	0	0	4	4.6499	108.7581	5.12551818230053
CHEMBL4098060	O=C(N/N=C/c1ccc(F)cc1Cl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6112044888662	-0.673119316750269	13.6112044888662	0.04691044496711	0.177403451243875	573.387	553.227	572.0942003	200	0	0.339229111007609	-0.485666930960805	0.485666930960805	0.339229111007609	1.1025641025641	1.97435897435897	2.74358974358974	35.496786308579	10.1470472699826	2.20790069861883	-2.17583542922854	2.34691726980643	-2.25054217106877	6.32689298166036	0.141656614494459	1.41843064265587	1566.75164382227	27.3547959043826	20.0504168545739	21.5622747466108	18.8513769837475	11.6585868258858	12.4145157719043	8.43509130267217	9.24949155615338	5.68098417048774	6.29795746750629	3.79162017361141	4.18818527009944	-4.06	768425102.418619	26.543285736633	11.7683100962789	6.50803895220136	230.691634433696	20.1073031156128	35.6331027557236	0	0	0	6.03111451233807	0	28.9691157184263	5.10140752573972	0	23.201879780465	42.4645694792313	29.124250672233	40.6777181283436	23.0490931870216	63.5431551316216	0	15.3937484390048	5.10140752573972	12.5247880106743	23.8473411370385	82.1014164237289	0	5.74951183328391	20.7962315589231	30.7680026066236	5.74951183328391	23.201879780465	41.5314024505419	4.73686295380005	11.6344416820918	11.984273114623	59.9596641481971	10.0452666274827	10.9029249320811	0	109.76	17.6655561944299	13.5753672794215	0	16.149233015231	59.0431091362159	6.06636706846161	42.8737559966079	12.1327341369232	0	31.1287331727572	32.6756056880651	38.3740491639157	11.9055175000456	21.3292274194629	10.335677832295	4.1195963543509	-0.270319065375939	10.638367328148	3.14434656468713	0.979092458026276	0	0.153846153846154	39	3	9	0	1	1	3	1	4	7	3	13	7	0	1	1	5	6.2817	145.2411	4.54652876627706
CHEMBL4284741	O=C(N/N=C/c1ccc(F)cc1Cl)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4675297433809	-0.703039379918889	14.4675297433809	0.010527139740704	0.284169836983913	441.825	427.713	441.080408808	156	0	0.339120836733014	-0.453453113183101	0.453453113183101	0.339120836733014	1.12903225806452	2	2.80645161290323	35.4956922095868	10.2135324488209	2.10659832301256	-2.09607060545997	2.30544519565574	-2.23784472742454	6.32616296022477	0.252313119968587	1.38980151062922	1292.00164428017	21.7943179720676	15.6956701520412	16.4515990980597	14.9912036384414	8.94036546867501	9.31832994168423	6.28626541173059	6.6934655384712	4.16206645805382	4.48939329340781	2.73005936724771	2.94608183350699	-3.98	13678365.9931413	20.2991827433721	8.80118380280457	4.78373473491706	179.26053592971	15.0376300787536	17.2139098950975	11.5667326743298	0	0	6.03111451233807	0	23.9851371974791	5.10140752573972	0	11.6009398902325	42.4645694792313	29.7108919780683	16.6234581077414	18.3122302332215	40.567442692022	0	15.3937484390048	5.10140752573972	0	5.31678860400633	83.1451501784492	0	11.4990236665678	15.4794429549168	19.262753554105	11.4990236665678	11.6009398902325	22.2136721337678	0	11.6344416820918	5.563451491697	66.0260312166588	5.02263331374133	11.0334014352325	0	91.4	17.6655561944299	13.5753672794215	0	16.4595314217088	22.3463647602134	12.1327341369232	30.4800688533818	24.5264212801494	0	25.8119445687509	16.3378028440326	33.1405912856259	5.87218901009911	19.0476179841163	7.02724279604717	3.44948976077051	-0.717897188784041	10.4443198570291	4.51422427287376	0	0	0	31	3	7	0	0	0	2	2	4	4	3	10	5	0	0	0	4	5.4424	113.7261	8.52287874528034
CHEMBL4292774	O=C(N/N=C/c1ccc(O)c(Br)c1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4813527348096	-0.647845022083162	14.4813527348096	0.009801988001844	0.232854528055622	484.285	469.165	483.03422966	156	0	0.339120830748848	-0.506775389476208	0.506775389476208	0.339120830748848	1.19354838709677	2.06451612903226	2.87096774193548	79.9187313057882	10.2122302796401	2.10593881528365	-2.09592908539907	2.30630179839109	-2.23754176915942	9.10346651848513	0.252311969975252	1.3827782133469	1291.246756778	21.7943179720676	15.7649192745319	17.3509158136466	14.9912036384414	8.97499002992037	9.76798829947773	6.33127946461243	7.18561636378695	4.18129234533737	4.8164499134102	2.73230057592343	3.1287997107021	-3.92	13918026.3351365	20.3567372114079	8.83916543167729	4.80844377606069	183.45351565774	20.1441574735943	17.1462008873355	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	63.9579648688776	24.1474404863713	16.0735443098325	19.0283425803874	44.8964466997388	0	15.3937484390048	5.10140752573972	0	5.31678860400633	76.7780155394943	0	17.2485354998517	15.4794429549168	14.8723385064302	17.2485354998517	15.9299438979493	27.3201995286085	0	5.8172208410459	5.563451491697	70.4987507324912	0	11.0334014352325	0	111.63	11.848335353384	14.2914796265873	0	17.1864099412514	21.432860061581	11.4525912829264	24.4137017849201	36.6591554170726	0	41.7418884667002	4.73686295380005	20.6479996716841	3.19240743772498	19.0935562681491	16.4857223813401	3.80049134692938	-0.079732043955664	11.5986746688663	4.67754693592825	0	0	0	31	4	8	0	0	0	2	2	4	5	4	10	5	0	0	0	4	5.118	118.1229	4.54348214219474
CHEMBL4064776	O=C(N/N=C/c1ccc(O)cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6030483428445	-0.607800596669645	13.6030483428445	0.032670475831308	0.188664369228631	536.951	514.775	536.137509084	194	0	0.339229105006572	-0.507966235524835	0.507966235524835	0.339229105006572	1.18421052631579	2.02631578947368	2.78947368421053	35.4956926679166	10.1470477581087	2.20736970492383	-2.17576691880341	2.34652204611276	-2.25026826132677	6.30586845068925	0.141656613724929	1.41630530172193	1495.6013870853	26.4845524163796	19.819051773245	20.5749807192635	18.4406933812246	11.5875624839599	11.9655269569692	8.36078863629008	8.76798876303068	5.62156067254111	5.91120713420567	3.75079804041701	3.93134067064575	-4.48	535900223.127804	25.1813740617655	11.2795232828598	6.0748525413786	221.017066556084	25.2138305104535	35.5653937479616	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	54.0943880393899	23.560799180536	35.6550848146023	23.7652055341874	51.9422152413891	0	15.3937484390048	5.10140752573972	12.5247880106743	23.8473411370385	77.3279293374033	0	11.4990236665678	20.7962315589231	26.3775875589488	11.4990236665678	11.6009398902325	46.6379298453826	4.73686295380005	5.8172208410459	11.984273114623	66.0260312166588	5.02263331374133	10.9029249320811	0	129.99	11.848335353384	14.2914796265873	0	16.8761115347735	59.0431091362159	0	42.8737559966079	24.2654682738464	0	31.1287331727572	21.0746657978326	25.1322273996609	5.91872992251422	21.3235832015522	19.7364055404956	4.53477296921573	0.416760719845224	13.3348345859621	3.36018443595009	1.02027900258164	0	0.153846153846154	38	4	10	0	1	1	3	1	4	8	4	12	7	0	1	1	5	5.1948	141.9379	5.31069114087638
CHEMBL4284304	O=C(N/N=C/c1ccc(O)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4479728312374	-0.638062515586866	14.4479728312374	0.013897429597285	0.291997562347394	405.389	389.261	405.123717592	150	0	0.339120830731976	-0.507966235524835	0.507966235524835	0.339120830731976	1.13333333333333	1.96666666666667	2.76666666666667	19.1422614147159	10.2137278381474	2.10495494607662	-2.09575134672101	2.3050451569184	-2.23747667019982	5.9014778575333	0.252312095664105	1.38315395144422	1221.03418523098	20.9240744840645	15.4643050707123	15.4643050707123	14.5805200359184	8.86934112674909	8.86934112674909	6.2119627453485	6.2119627453485	4.1026429601072	4.1026429601072	2.6892372340533	2.6892372340533	-4.4	9538523.54699238	18.9399188224363	8.31202892572011	4.35669736442626	169.585968052098	20.1441574735943	17.1462008873355	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	54.0943880393899	24.1474404863713	11.6008247940001	19.0283425803874	28.9665028017895	0	15.3937484390048	5.10140752573972	0	5.31678860400633	78.3716630921235	0	17.2485354998517	15.4794429549168	14.8723385064302	17.2485354998517	0	27.3201995286085	0	5.8172208410459	5.563451491697	72.0923982851204	0	11.0334014352325	0	111.63	11.848335353384	14.2914796265873	0	17.1864099412514	16.9601405457486	11.4525912829264	30.4800688533818	36.6591554170726	0	25.8119445687509	4.73686295380005	20.1063289467421	0	19.0335719939384	16.2259109422969	3.83617000669212	-0.03071710356897	13.1395671266513	4.68916808724826	0	0	0	30	4	8	0	0	0	2	2	4	5	4	9	5	0	0	0	4	4.3555	110.4229	5.55595520408192
CHEMBL4290437	O=C(N/N=C/c1ccc(O)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	11.9319476018777	-0.475128067245672	11.9319476018777	0.168265781467809	0.303404587153653	387.399	370.263	387.133139404	144	0	0.339119227959838	-0.507966235524835	0.507966235524835	0.339119227959838	1.06896551724138	1.86206896551724	2.6551724137931	16.4810162319467	10.2137454583496	2.05729193350218	-2.08223176089886	2.28340299616507	-2.23606567150576	5.90099613082321	0.252319947698765	1.3334984735641	1151.13885952984	20.0538309960614	15.1636908668927	15.1636908668927	14.1698364333955	8.76369222357781	8.76369222357781	6.09113903766777	6.09113903766777	4.03297275689874	4.03297275689874	2.64268717278498	2.64268717278498	-4.33	6621179.70955379	18.0529154045779	8.13491377478828	4.50534196646123	165.420432649172	20.1441574735943	22.8957127206194	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	0	66.2271221763131	18.0810734179097	11.6008247940001	14.6379275327126	28.9665028017895	0	15.3937484390048	5.10140752573972	0	5.31678860400633	78.6208093195393	0	17.2485354998517	15.4794429549168	10.4819234587554	17.2485354998517	0	27.3201995286085	0	0	5.563451491697	78.158765353582	0	11.0334014352325	0	111.63	6.03111451233807	9.90106457891253	0	5.74951183328391	17.1864099412514	16.5968529269295	18.3473347164585	54.8582566224574	6.06636706846161	25.8119445687509	4.73686295380005	5.90256907846766	0	19.1951779557675	16.6672241755126	4.47716249010524	1.4953763127411	16.637652493506	4.95817082723314	0	0	0	29	4	8	0	0	0	2	2	4	5	4	8	5	0	0	0	4	4.2164	110.4649	5.30803489723264
CHEMBL4081785	O=C(N/N=C/c1ccc(O)cc1O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6103745848882	-0.686976711560045	13.6103745848882	0.048116077683159	0.160384724539743	552.95	530.774	552.132423704	200	0	0.339229120919802	-0.507822539667561	0.507822539667561	0.339229120919802	1.17948717948718	2.05128205128205	2.82051282051282	35.495692729513	10.1470335813878	2.2079078788092	-2.17583042511923	2.34729935410456	-2.25037136997477	6.30587699203816	0.141656614235461	1.41843064265587	1563.89689085	27.3547959043826	20.1889150995554	20.9448440455738	18.8513769837475	11.7278359483766	12.1058004213858	8.51237508256161	8.91957520930221	5.73250669041403	6.02215315207859	3.82664795179718	4.00719058202592	-4.68	768425102.418619	25.9481418752533	11.3732177473703	6.24930418640849	225.81130030828	30.3203579052942	41.3149055812455	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	11.6009398902325	36.3982024107697	35.1906177406946	35.6550848146023	28.8717329290281	51.9422152413891	0	15.3937484390048	5.10140752573972	12.5247880106743	23.8473411370385	71.2615622689417	0	17.2485354998517	20.7962315589231	26.3775875589488	17.2485354998517	11.6009398902325	51.7444572402234	4.73686295380005	5.8172208410459	11.984273114623	59.9596641481971	5.02263331374133	10.9029249320811	0	150.22	11.848335353384	19.398007021428	0	28.1890748597544	53.479657644519	6.06636706846161	42.8737559966079	12.1327341369232	0	31.1287331727572	21.0746657978326	25.1114431025601	5.91349605813514	21.3151375936904	29.4187992091378	3.95697209451959	-0.098739585984232	10.7775354652911	3.07482070571873	0.974979801375845	0	0.153846153846154	39	5	11	0	1	1	3	1	4	9	5	13	7	0	1	1	5	4.9004	143.6027	5.12262865413023
CHEMBL4280899	O=C(N/N=C/c1ccc(O)cc1O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4646165410629	-0.716896774728665	14.4646165410629	0.013440342058668	0.244895111023009	421.388	405.26	421.118632212	156	0	0.339120846645209	-0.507822539667561	0.507822539667561	0.339120846645209	1.12903225806452	2	2.80645161290323	19.1422620738643	10.1857342202355	2.10665246207545	-2.09611937423691	2.30594017262417	-2.23762038090153	5.90707513893823	0.25230104014412	1.38980151062922	1288.00164428017	21.7943179720676	15.8341683970227	15.8341683970227	14.9912036384414	9.00961459116574	9.00961459116574	6.36354919162003	6.36354919162003	4.21358897798011	4.21358897798011	2.76508714543348	2.76508714543348	-4.6	13678365.9931413	19.7050118006386	8.41165895336419	4.53154087763427	174.380201804294	25.250684868435	22.8957127206194	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	36.3982024107697	35.7772590465299	11.6008247940001	24.1348699752281	28.9665028017895	0	15.3937484390048	5.10140752573972	0	5.31678860400633	72.3052960236619	0	22.9980473331356	15.4794429549168	14.8723385064302	22.9980473331356	0	32.4267269234492	0	5.8172208410459	5.563451491697	66.0260312166588	0	11.0334014352325	0	131.86	11.848335353384	19.398007021428	0	22.9359217745353	22.3463647602134	12.1327341369232	30.4800688533818	24.5264212801494	0	25.8119445687509	4.73686295380005	20.1104945719741	0	19.0361125322125	25.7439671527827	3.29039775874974	-0.543790848378227	10.5799626406755	4.44952285865028	0	0	0	31	5	9	0	0	0	2	2	4	6	5	10	5	0	0	0	4	4.0611	112.0877	4.88605664769316
CHEMBL4098989	O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6175834902368	-0.665084547286928	13.6175834902368	0.049872349912221	0.145798616751103	565.949	544.781	565.127672672	204	0	0.339229105006756	-0.485666930960805	0.485666930960805	0.339229105006756	1.2	2.025	2.75	35.4956927845695	10.1470444544511	2.20798354759994	-2.17575897058217	2.34670460448612	-2.25030294689443	6.30587446237619	-0.384440531126661	1.3895471201644	1596.93074725613	28.0619026855692	20.6355483541728	21.3914773001912	19.3513769837475	11.95271085563	12.3306753286393	8.61789842137513	9.02509854811573	5.832379183219	6.12202564488356	3.87251416430705	4.05305679453579	-4.88	1303962701.72322	26.7162107050405	11.8837731792529	6.39100321284756	230.875808526388	20.1073031156128	29.8158819146777	0	0	5.68738627468356	6.03111451233807	10.1143182687656	24.5787006707514	5.10140752573972	0	11.6009398902325	41.9616539024667	35.6935333174592	40.57839586342	23.5819891881644	57.6296015160727	0	15.3937484390048	5.10140752573972	12.5247880106743	23.8473411370385	87.4422476061688	0	5.74951183328391	20.7962315589231	32.0649738336324	5.74951183328391	11.6009398902325	46.4547134993596	4.73686295380005	15.9315391098115	11.984273114623	66.0260312166588	5.02263331374133	10.9029249320811	0	152.9	16.7716464022016	19.2992705005122	0	16.8139859761732	59.0431091362159	0	55.0064901335311	12.1327341369232	0	31.1287331727572	21.0746657978326	25.126120447105	5.91536581047975	31.6351853390654	21.0128621495926	4.20474466811441	0.209472908748209	12.5082920490937	3.19308365895629	0.972650746622393	0	0.153846153846154	40	3	12	0	1	1	3	1	4	9	3	14	8	0	1	1	5	5.3974	146.9275	4.47456644657118
CHEMBL4277490	O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4772698833916	-0.695004610455548	14.4772698833916	0.013101814544816	0.232309938816692	434.387	419.267	434.11388118	160	0	0.33912083073216	-0.453453113183101	0.453453113183101	0.33912083073216	1.15625	1.96875	2.71875	19.1422625810843	10.201241145107	2.10698993474367	-2.09571458677615	2.30522253601047	-2.23752446117453	5.90174660721994	-0.384440322207572	1.35901893234131	1319.63143254088	22.5014247532541	16.2808016516401	16.2808016516401	15.4912036384414	9.2344894984192	9.2344894984192	6.46907253043355	6.46907253043355	4.31346147078509	4.31346147078509	2.81095335794334	2.81095335794334	-4.8	23291231.1728644	20.4718740406123	8.91527777777778	4.67260039766467	179.444710022402	15.0376300787536	11.3966890540516	11.5667326743298	0	5.68738627468356	6.03111451233807	10.1143182687656	19.5947221498042	5.10140752573972	0	0	41.9616539024667	36.2801746232945	16.5241358428178	18.8451262343644	34.653889076473	0	15.3937484390048	5.10140752573972	0	5.31678860400633	88.4859813608891	0	11.4990236665678	15.4794429549168	20.5597247811138	11.4990236665678	0	27.1369831825855	0	15.9315391098115	5.563451491697	72.0923982851204	0	11.0334014352325	0	134.54	16.7716464022016	19.2992705005122	0	17.124284382651	22.3463647602134	6.06636706846161	42.612802990305	24.5264212801494	0	25.8119445687509	4.73686295380005	20.126060026674	0	29.1740654707826	17.5361916608118	3.54096456829918	-0.242858609679809	12.2986541370085	4.56692274610369	0	0	0	32	3	10	0	0	0	2	2	4	6	3	11	6	0	0	0	4	4.5581	115.4125	6.82390874094432
CHEMBL4293842	O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	11.9719476018777	-0.532412017862955	11.9719476018777	0.016919403717376	0.242920490272808	416.397	400.269	416.123302992	154	0	0.339119227960022	-0.456543499470171	0.456543499470171	0.339119227960022	1.09677419354839	1.87096774193548	2.61290322580645	16.6283108736972	10.2012500655115	2.06261548621987	-2.08218372254535	2.28359498770993	-2.23611490859199	5.90126582733041	-0.384440257239494	1.31374936146199	1249.1112847546	21.631181265251	15.9801874478205	15.9801874478205	15.0805200359184	9.12884059524792	9.12884059524792	6.34824882275282	6.34824882275282	4.24379126757663	4.24379126757663	2.76440329667501	2.76440329667501	-4.73	16169107.7139944	19.5805601524116	8.73928408069244	4.82206005554724	175.279174619476	15.0376300787536	17.1462008873355	0	0	5.68738627468356	6.03111451233807	10.1143182687656	15.2043071021294	5.10140752573972	0	0	54.0943880393899	30.2138075548329	16.5241358428178	14.4547111866895	34.653889076473	0	15.3937484390048	5.10140752573972	0	5.31678860400633	88.7351275883048	0	11.4990236665678	15.4794429549168	16.1693097334389	11.4990236665678	0	27.1369831825855	0	10.1143182687656	5.563451491697	78.158765353582	0	11.0334014352325	0	134.54	10.9544255611557	14.9088554528374	0	5.68738627468356	22.7498614329484	11.0334014352325	30.4800688533818	42.7255224855342	6.06636706846161	25.8119445687509	4.73686295380005	5.89300310624544	0	29.3670550550943	17.9720169631549	4.21711758206514	1.27882740593166	15.7693877347533	4.83592548608857	0	0	0	31	3	10	0	0	0	2	2	4	6	3	10	6	0	0	0	4	4.419	115.4545	4.55175758736556
CHEMBL385902	O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1	11.8019890961945	-0.242926692281851	11.8019890961945	0.242926692281851	0.589839318456233	275.311	262.207	275.105862036	102	0	0.270862715806995	-0.267363331996692	0.270862715806995	0.267363331996692	0.952380952380952	1.71428571428571	2.57142857142857	16.1525038409466	10.1823301972834	2.01276711592415	-1.9956999929352	2.10149129824278	-2.16932233916872	5.94439721503204	0.09548928095428	1.71458756398749	797.254098685305	14.4933530637463	11.2308787117393	11.2308787117393	10.3264998404949	6.57053603705939	6.57053603705939	4.49396985136121	4.49396985136121	3.01885092833983	3.01885092833983	1.96481156006184	1.96481156006184	-3.01	100275.386088038	12.9954802288588	5.96327087646942	3.11823440919428	121.696536856783	0	0	0	0	5.90717972935151	0	4.79453718407182	10.4097699180576	5.10140752573972	0	42.4645694792313	24.2654682738464	10.9496757061618	17.425229292	4.79453718407182	23.0247052409679	0	10.4097699180576	5.10140752573972	0	0	77.9874172396232	0	0	5.42579139711039	0	0	0	17.105758829834	0	0	16.0519166706173	71.8314452788174	0	10.9029249320811	0	54.35	0	4.79453718407182	0	5.90717972935151	11.2573794865455	10.9029249320811	6.21460057953532	12.1327341369232	54.5973036161545	15.5111774437973	0	0	0	16.2461938706969	5.00987831269126	4.65175709198076	-0.242926692281851	20.6334307502462	1.535	0	0	0	21	1	4	0	0	0	2	1	3	3	1	4	3	0	0	0	3	2.9987	83.2452	4.60205999132796
CHEMBL1162934	O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1O	11.8628224295279	-0.476722988578147	11.8628224295279	0.084231349692208	0.575267221987071	291.31	278.206	291.100776656	108	0	0.274619643138156	-0.507120562431918	0.507120562431918	0.274619643138156	1.04545454545455	1.81818181818182	2.68181818181818	16.2567579434055	10.1720479434474	2.07920184688982	-2.01726106796309	2.14622282746337	-2.17253413811167	5.96855991164646	0.095223934161567	1.73220020987401	859.156794417051	15.3635965517494	11.6007420380496	11.6007420380496	10.7371834430179	6.71080950147603	6.71080950147603	4.64509350601065	4.64509350601065	3.13154888649889	3.13154888649889	2.0366084736491	2.0366084736491	-3.21	143115.557014467	13.7584559468109	6.05053824746421	2.93130610375117	126.490770608979	5.10652739484071	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	10.4097699180576	5.10140752573972	0	36.3982024107697	24.2654682738464	5.3862242144648	22.988680783697	9.90106457891253	23.0247052409679	0	10.4097699180576	5.10140752573972	0	0	71.9210501711616	0	5.74951183328391	5.42579139711039	0	5.74951183328391	0	22.2122862246747	0	0	16.0519166706173	65.7650782103558	0	10.9029249320811	0	74.58	5.90717972935151	9.90106457891253	0	11.3129633249809	5.69392799484846	10.9029249320811	18.3473347164585	12.1327341369232	36.3982024107697	15.5111774437973	0	0	0	16.2751985003266	14.4980136906133	4.03431855792516	-0.560954338270355	17.7907969832073	1.46262660619803	0	0	0	22	2	5	0	0	0	2	1	3	4	2	5	3	0	0	0	3	2.7043	84.91	4.69897000433602
CHEMBL4060628	O=C(N/N=C/c1cccc(Br)c1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.6126967246828	-0.569635349861044	13.6126967246828	0.02289586768558	0.171108453484482	599.848	578.68	598.053106532	194	0	0.339229105023226	-0.485666930960805	0.485666930960805	0.339229105023226	1.21052631578947	2.10526315789474	2.89473684210526	79.9187314182885	10.1470504638862	2.20739413283124	-2.17578122658446	2.34658755616165	-2.25030466903838	9.10301080101588	0.141656614759456	1.42216491214241	1516.09649958314	26.4845524163796	19.7498026507543	22.0917281358874	18.4406933812246	11.5529379227146	12.7239006652811	8.32426196047286	9.64713761600515	5.57714631390339	6.36004441428499	3.77730385283144	4.37479182771124	-3.8	524682405.587525	25.8330418574052	11.7179395705396	6.3604938271605	230.09038040953	20.1073031156128	29.8158819146777	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	39.6636179251051	41.9616539024667	28.0335186963684	35.6550848146023	18.6586781393467	67.8721591393385	0	15.3937484390048	5.10140752573972	12.5247880106743	23.8473411370385	81.8006488532357	0	5.74951183328391	20.7962315589231	26.3775875589488	5.74951183328391	27.5308837881819	41.5314024505419	4.73686295380005	5.8172208410459	11.984273114623	70.4987507324912	5.02263331374133	10.9029249320811	0	109.76	11.848335353384	9.18495223174664	0	11.1265997014896	47.058836021593	16.4569926304554	24.6746547912231	18.1991012053848	24.2654682738464	47.0586770707065	21.0746657978326	26.0731252268042	9.32943708337601	21.3969065440567	10.4998941093954	4.76277738478437	0.3339407004754	14.5943119259214	3.49096987685229	1.04641492611197	0	0.153846153846154	38	3	9	0	1	1	3	1	4	7	3	12	7	0	1	1	5	6.2517	147.9731	4.80994858224079
CHEMBL4289862	O=C(N/N=C/c1cccc(Br)c1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4691762665892	-0.619504631972165	14.4691762665892	0.029938444951488	0.270209246715293	468.286	453.166	467.03931504	150	0	0.33912083074863	-0.453453113183101	0.453453113183101	0.33912083074863	1.16666666666667	2.06666666666667	2.9	79.9187312829812	10.2282117896267	2.10502052362198	-2.09579569986027	2.30511124609411	-2.23752331013912	9.10300728834163	0.252315169501994	1.39048691822862	1241.03907273314	20.9240744840645	15.3950559482216	16.9810524873363	14.5805200359184	8.83471656550372	9.62771483506108	6.17543606953128	7.09111159832297	4.05822860146948	4.55148024018651	2.71574304646774	3.1326883911188	-3.72	9327088.69290131	19.5901316850309	8.74570969292711	4.63538917295674	178.659281905544	15.0376300787536	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	28.0626780348726	41.9616539024667	28.6201600022037	11.6008247940001	13.9218151855467	44.8964466997388	0	15.3937484390048	5.10140752573972	0	5.31678860400633	82.8443826079559	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	15.9299438979493	22.2136721337678	0	5.8172208410459	5.563451491697	76.5651178009528	0	11.0334014352325	0	91.4	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	15.4223952219942	24.4137017849201	24.5264212801494	24.2654682738464	41.7418884667002	4.73686295380005	21.0433817824509	3.35849540068795	19.0953889688092	7.11441827089677	4.04557654774314	-0.116891988405891	14.4130625018115	4.7965685160065	0	0	0	30	3	7	0	0	0	2	2	4	4	3	9	5	0	0	0	4	5.4124	116.4581	5.39577394691553
CHEMBL4080033	O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	13.622082479815	-0.631530073028089	13.622082479815	0.035672724343276	0.161638049074558	589.842	569.682	588.06464976	200	0	0.339229111030657	-0.485666930960805	0.485666930960805	0.339229111030657	1.12820512820513	2	2.79487179487179	35.498989174205	10.1470485215172	2.20804121190315	-2.17586648758964	2.34771042873375	-2.25053531820066	6.43021279519636	0.141656614959255	1.42412900296318	1565.99675632011	27.3547959043826	20.0504168545739	22.3182036926293	18.8682137361531	11.6645698900295	12.7984633090572	8.41230150470659	9.60466623119703	5.69995215493152	6.82311901358641	3.80560046109157	4.3427744945008	-3.7	801253601.1901	26.8891977287001	11.9995731443769	6.4821867261783	236.829365257652	20.1073031156128	29.8158819146777	0	0	0	6.03111451233807	0	24.5787006707514	5.10140752573972	0	46.9355538076208	30.331835342308	29.124250672233	45.700351442085	18.6586781393467	75.1440950218541	0	15.3937484390048	5.10140752573972	12.5247880106743	23.8473411370385	81.3068288964243	0	5.74951183328391	20.7962315589231	26.3775875589488	5.74951183328391	34.8028196706975	41.5314024505419	4.73686295380005	5.8172208410459	11.984273114623	59.9596641481971	15.067899941224	10.9029249320811	0	109.76	11.848335353384	9.18495223174664	0	11.1265997014896	69.0883757636986	0	30.7410218596847	30.331835342308	0	31.1287331727572	44.2765455782976	25.1666566904474	18.1094796599136	21.4096358099784	11.0352706888721	4.35283464922257	0.26873106844402	12.0330213083422	3.28210084816142	1.008935943285	0	0.153846153846154	39	3	9	0	1	1	3	1	4	7	3	13	7	0	1	1	5	6.796	150.2931	4.56224943717961
CHEMBL4283069	O=C(N/N=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.4838182180443	-0.719523905828018	14.4838182180443	0.020045453933511	0.232309938816692	434.387	419.267	434.11388118	160	0	0.339120830842159	-0.453453113183101	0.453453113183101	0.339120830842159	1.1875	2.0625	2.875	19.1422625814049	10.1966244245841	2.10789912613863	-2.09572299231547	2.30526393466781	-2.23759513649933	5.90247053317568	-0.384442648250361	1.37754155523823	1336.88143254088	22.5014247532541	16.2808016516401	16.2808016516401	15.4912036384414	9.2344894984192	9.2344894984192	6.4725268541275	6.4725268541275	4.29058388244028	4.29058388244028	2.84751075641588	2.84751075641588	-4.8	23107635.0153688	20.4718740406123	8.91527777777778	4.67260039766467	179.444710022402	15.0376300787536	11.3966890540516	11.5667326743298	0	5.68738627468356	6.03111451233807	10.1143182687656	19.5947221498042	5.10140752573972	0	12.1327341369232	24.2654682738464	41.8436261149915	16.5241358428178	18.8451262343644	34.653889076473	0	15.3937484390048	5.10140752573972	0	5.31678860400633	88.4859813608891	0	11.4990236665678	15.4794429549168	20.5597247811138	11.4990236665678	0	27.1369831825855	0	15.9315391098115	5.563451491697	72.0923982851204	0	11.0334014352325	0	134.54	16.7716464022016	19.2992705005122	0	17.124284382651	22.3463647602134	6.06636706846161	36.5464359218434	30.592788348611	0	25.8119445687509	4.73686295380005	20.1300991010891	0	29.3045826812999	17.6323988413357	3.33243994569557	-0.263117258099567	12.3684610084821	4.49513568019708	0	0	0	32	3	10	0	0	0	2	2	4	6	3	11	6	0	0	0	4	4.5581	115.4125	5.28903688100472
CHEMBL4281990	O=C(N/N=C/c1ccccc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.435796363017	-0.614736304760655	14.435796363017	0.034033886546929	0.342693480890385	389.39	373.262	389.128802972	144	0	0.339120830731761	-0.453453113183101	0.453453113183101	0.339120830731761	1.10344827586207	1.96551724137931	2.79310344827586	19.1422607606026	10.2295917170647	2.10458441043054	-2.09568450588376	2.30479687115129	-2.23746158607959	5.90107270186814	0.25231523295651	1.39809868903779	1174.143747032	20.0538309960614	15.094441744402	15.094441744402	14.1866731858011	8.73505072647615	8.73505072647615	6.03111412479096	6.03111412479096	4.00912731716277	4.00912731716277	2.66795430789623	2.66795430789623	-4.2	6701908.56959176	18.1767403343512	8.21832288234669	4.38290966581933	164.791734299902	15.0376300787536	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	30.331835342308	29.8289197655434	24.1474404863713	11.6008247940001	13.9218151855467	28.9665028017895	0	15.3937484390048	5.10140752573972	0	5.31678860400633	84.4380301605852	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	22.2136721337678	0	5.8172208410459	5.563451491697	78.158765353582	0	11.0334014352325	0	91.4	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	10.9496757061618	24.4137017849201	24.5264212801494	30.331835342308	25.8119445687509	4.73686295380005	20.1035629093607	0	19.0354046945984	7.0947688688906	4.08125520750589	-0.104914085056234	16.3150660707075	4.8081896673265	0	0	0	29	3	7	0	0	0	2	2	4	4	3	8	5	0	0	0	4	4.6499	108.7581	5.1001794975729
CHEMBL4289359	O=C(N/N=C/c1ccccc1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	11.9178323755403	-0.426838458192173	11.9178323755403	0.426838458192173	0.355951783289022	371.4	354.264	371.138224784	138	0	0.339119227959624	-0.456543499470171	0.456543499470171	0.339119227959624	1.03571428571429	1.85714285714286	2.67857142857143	16.4809951878068	10.2296498673789	2.05670072011046	-2.08213472651828	2.28313591065846	-2.23605032186953	5.90058910865353	0.252323072334765	1.34618711570169	1104.57596505615	19.1835875080583	14.7938275405824	14.7938275405824	13.7759895832781	8.62940182330487	8.62940182330487	5.91029041711023	5.91029041711023	3.93945711395431	3.93945711395431	2.62140424662791	2.62140424662791	-4.13	4652084.92282004	17.2921667710762	8.04669342926999	4.1568736698065	160.626198896976	15.0376300787536	17.1462008873355	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	30.331835342308	41.9616539024667	18.0810734179097	11.6008247940001	9.53140013787187	28.9665028017895	0	15.3937484390048	5.10140752573972	0	5.31678860400633	84.6871763880009	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	22.2136721337678	0	0	5.563451491697	84.2251324220436	0	11.0334014352325	0	91.4	6.03111451233807	4.79453718407182	0	0	17.1864099412514	16.5968529269295	0	42.7432794934564	42.5950459823827	25.8119445687509	4.73686295380005	5.91197950930666	0	19.1970106564276	7.52785040706142	4.72224769091901	1.36269259007479	19.8676934055658	5.07719240731139	0	0	0	28	3	7	0	0	0	2	2	4	4	3	7	5	0	0	0	4	4.5108	108.8001	4.9931062920521
CHEMBL4202577	O=C(N/N=C/c1ccccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12.6798466739043	-3.68531051958203	12.6798466739043	0.036204494133371	0.589624735287923	389.433	370.281	389.104541708	142	0	0.270906731215915	-0.507273846327078	0.507273846327078	0.270906731215915	1.14814814814815	1.88888888888889	2.62962962962963	32.2334271070804	10.1916153984315	2.26341244201729	-2.2564731483755	2.18204823784279	-2.4020268127526	7.8874027995185	0.073001873099808	1.72728111992603	952.974385830996	19.2778101141225	14.407461786272	15.2239583671997	12.9812003788742	8.27676670493303	9.71683003373367	5.80223193615995	7.74016691610162	4.01053781596799	5.90517468256439	2.55551408621338	4.0098774771136	-2.75	1364925.09693999	19.0238775510204	8.29526823116076	4.50968482375366	156.67755019248	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	18.1991012053848	30.331835342308	24.2164157952191	24.3238479840789	23.0557245170415	22.1450714622944	0	9.73100738840662	5.10140752573972	4.89548347551778	26.303276740851	59.6578395310869	0	5.74951183328391	5.42579139711039	0	5.74951183328391	0	56.2545974202037	14.7601541072076	0	15.9214401674658	58.5278275489504	0	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	18.7772154207228	0	40.8516519131396	18.1991012053848	0	10.5271989228501	4.73686295380005	31.8748015593152	0	12.3027554881253	13.4578511613924	2.93514268508771	-0.518704382997727	12.3182817973015	1.30710229192304	1.25807991943461	-3.68531051958203	0.222222222222222	27	2	8	0	1	1	2	0	2	6	2	9	5	0	1	1	3	1.177	99.1868	4.85917781989069
CHEMBL4213185	O=C(N/N=C/c1ccccn1)c1cccc(S(=O)(=O)N2CCOCC2)c1	12.6618829457133	-3.65663283363161	12.6618829457133	0.070144104065461	0.618062205551894	374.422	356.278	374.104876056	136	0	0.270907541072201	-0.378710661999836	0.378710661999836	0.270907541072201	1.19230769230769	2	2.73076923076923	32.2334270178768	10.1959521287921	2.26324750775322	-2.25646740468621	2.17920522042126	-2.40202763835077	7.88740133834176	0.07300187781863	1.71817158633534	893.988711209821	18.4075666261194	13.907461786272	14.7239583671997	12.5705167763512	7.99629046008538	9.43635378888602	5.49801925697322	7.43595423691489	3.75473839171067	5.64937525830708	2.40774178402519	3.86210517492541	-2.62	942302.645757894	18.1794791230041	8.17259216178638	4.3120826569854	151.10296442123	4.73686295380005	0	0	10.0232911534076	5.90717972935151	0	9.77851570501903	13.8435883814393	9.40662351703596	0	12.1327341369232	30.331835342308	24.8498078751352	30.0177759789274	17.9491971222008	22.1450714622944	0	14.7149859093538	5.10140752573972	4.89548347551778	26.303276740851	59.9187925373898	0	0	5.42579139711039	0	0	0	56.1320485463102	14.7601541072076	0	16.0519166706173	58.6583040521018	0	0	0	100.96	15.9304708827591	13.2123341684008	0	10.4589349672148	31.9972047356994	0	34.785284844678	24.3959447769979	0	15.5111774437973	4.73686295380005	31.8599409869871	0	16.3376464369924	3.83617719792233	3.16767717110433	-0.503510540018476	11.1958968633558	3.02318293719075	1.32295511343068	-3.65663283363161	0.235294117647059	26	1	8	0	1	1	1	1	2	6	1	9	5	0	1	1	3	0.8664	95.317	4.05487622987788
CHEMBL4283740	O=C(N/N=C/c1cccn1CCCN1CCCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.6394877127222	-0.607817594233522	14.6394877127222	0.039974218361385	0.229119997663374	489.555	461.331	489.228851356	186	0	0.339121650956125	-0.453453113183101	0.453453113183101	0.339121650956125	1.16666666666667	2.05555555555556	2.91666666666667	19.142263196422	10.2469864304525	2.11881447211338	-2.14431845492442	2.30548687818826	-2.24138975767523	5.89952817782767	0.252308094046756	1.12341802743856	1357.34842266335	24.7440654403734	19.7839158653285	19.7839158653285	17.6529996809898	12.0264256767792	12.0264256767792	8.64917930332509	8.64917930332509	6.12943815173887	6.12943815173887	4.33948439622645	4.33948439622645	-4.18	284279406.081445	23.5566907744255	11.0418149932289	5.71715328149726	207.519463524962	24.5046394573954	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	0	75.2949364972854	36.889040463897	17.2947527888486	13.9218151855467	28.9665028017895	0	24.8607578176466	5.10140752573972	25.8072212746906	24.951057821744	72.5662490299649	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	51.3149507301474	6.54475640591258	5.8172208410459	24.9563928636265	66.1565077198102	0	11.0334014352325	0	99.57	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	30.5904866440644	38.0638901946004	30.7410218596847	24.3959447769979	35.2789539473927	4.73686295380005	22.4710017810023	0	21.8999789673294	7.34758377383375	4.25010546703509	-0.087532673608661	11.0063620388036	10.5751358947594	4.37069808417847	0	0.269230769230769	36	3	9	0	1	1	1	3	4	6	3	10	9	0	1	1	5	4.9373	137.0391	5.44611697335613
CHEMBL4279863	O=C(N/N=C/c1cccn1CCCN1CCCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.2477426753814	-0.411830682061111	12.2477426753814	0.411830682061111	0.241196446409907	471.565	442.333	471.238273168	180	0	0.339120048183992	-0.456543499470171	0.456543499470171	0.339120048183992	1.11428571428571	1.97142857142857	2.82857142857143	16.4810100299874	10.2593546136914	2.10520234014637	-2.14425777424759	2.28385935429613	-2.24016161645875	5.89903059379606	0.252315939463991	1.0919993081011	1286.53873735141	23.8738219523703	19.4833016615089	19.4833016615089	17.2423160784669	11.9207767736079	11.9207767736079	8.52835559564436	8.52835559564436	6.05976794853043	6.05976794853043	4.29293433495813	4.29293433495813	-4.11	197326636.947244	22.6708497919309	10.8775559206142	5.87840838510357	203.353928122036	24.5046394573954	17.1462008873355	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	0	87.4276706342087	30.8226733954354	17.2947527888486	9.53140013787187	28.9665028017895	0	24.8607578176466	5.10140752573972	25.8072212746906	24.951057821744	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	51.3149507301474	6.54475640591258	0	24.9563928636265	72.2228747882719	0	11.0334014352325	0	99.57	6.03111451233807	4.79453718407182	0	0	17.1864099412514	36.2376638648321	25.9311560576772	36.6769124249948	36.6591554170726	35.2789539473927	4.73686295380005	8.12198047476923	0	22.0865509155531	7.78066531200457	4.89109795044821	1.37315529099523	14.4595496685939	10.9615757364163	4.49209131788611	0	0.269230769230769	35	3	9	0	1	1	1	3	4	6	3	9	9	0	1	1	5	4.7982	137.0811	5.36754270781528
CHEMBL4277937	O=C(N/N=C/c1cccn1CCCN1CCCCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.6595494411173	-0.607240892964779	14.6595494411173	0.040488621653566	0.212415701769971	503.582	473.342	503.24450142	192	0	0.339121650956125	-0.453453113183101	0.453453113183101	0.339121650956125	1.13513513513514	2.02702702702703	2.89189189189189	19.1422634710482	10.1253370311603	2.11569136793697	-2.25897966917577	2.30558947011883	-2.30662078024785	5.89953570786674	0.222640422461272	1.11154103678687	1374.10701107366	25.4511722215599	20.4910226465151	20.4910226465151	18.1529996809898	12.5264256767792	12.5264256767792	9.00273269391836	9.00273269391836	6.37943815173887	6.37943815173887	4.51626109152309	4.51626109152309	-4.18	453506694.598952	24.5115829640564	11.7029708328474	6.33727438146379	213.884405639359	24.5046394573954	11.3966890540516	11.5667326743298	0	0	6.03111451233807	0	19.5947221498042	5.10140752573972	0	6.42082162292601	75.2949364972854	36.889040463897	17.2947527888486	13.9218151855467	28.9665028017895	0	24.8607578176466	5.10140752573972	32.2280428976166	24.951057821744	72.5662490299649	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	51.3149507301474	6.54475640591258	5.8172208410459	31.3772144865525	66.1565077198102	0	11.0334014352325	0	99.57	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	30.5904866440644	44.4847118175264	30.7410218596847	24.3959447769979	35.2789539473927	4.73686295380005	22.5044161756024	0	21.9640160897398	7.36546043781431	4.26019261800608	-0.08602490238107	11.025151430603	11.9294233997704	4.37069808417847	0	0.296296296296296	37	3	9	0	1	1	1	3	4	6	3	10	9	0	1	1	5	5.3274	141.6561	5.54668165995296
CHEMBL4295022	O=C(N/N=C/c1cccn1CCCN1CCCCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.2758038998712	-0.410844488767226	12.2758038998712	0.410844488767226	0.224424964322948	485.592	454.344	485.253923232	186	0	0.339120048183992	-0.456543499470171	0.456543499470171	0.339120048183992	1.08333333333333	1.94444444444444	2.80555555555556	16.4810111580936	10.1253370466299	2.09589063626271	-2.25897936081714	2.28396927327204	-2.30661707654434	5.89903800333851	0.222640422605728	1.08151304575705	1303.17309651511	24.5809287335569	20.1904084426955	20.1904084426955	17.7423160784669	12.4207767736079	12.4207767736079	8.88190898623763	8.88190898623763	6.30976794853042	6.30976794853042	4.46971103025476	4.46971103025476	-4.11	314889474.741275	23.6234552397301	11.5459497715724	6.11160422511683	209.718870236433	24.5046394573954	17.1462008873355	0	0	0	6.03111451233807	0	15.2043071021294	5.10140752573972	0	6.42082162292601	87.4276706342087	30.8226733954354	17.2947527888486	9.53140013787187	28.9665028017895	0	24.8607578176466	5.10140752573972	32.2280428976166	24.951057821744	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	51.3149507301474	6.54475640591258	0	31.3772144865525	72.2228747882719	0	11.0334014352325	0	99.57	6.03111451233807	4.79453718407182	0	0	17.1864099412514	36.2376638648321	32.3519776806032	36.6769124249948	36.6591554170726	35.2789539473927	4.73686295380005	8.13533314097422	0	22.1505880379635	7.79854197598513	4.9011851014192	1.37408636095408	14.4800691641995	12.3347715672849	4.49209131788611	0	0.296296296296296	36	3	9	0	1	1	1	3	4	6	3	9	9	0	1	1	5	5.1883	141.6981	5.44611697335613
CHEMBL4287098	O=C(N/N=C/c1cccn1CCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.2655998182385	-0.422678808293853	12.2655998182385	0.422678808293853	0.243967051070408	487.564	458.332	487.233187788	186	0	0.339120048183992	-0.456543499470171	0.456543499470171	0.339120048183992	1.13888888888889	2	2.86111111111111	16.4824380969416	10.2593531391179	2.09777076993907	-2.26059083621495	2.28373342760942	-2.36673744527872	5.89903527496394	0.036912213104188	1.08151304575705	1306.58873889969	24.5809287335569	19.8915499519728	19.8915499519728	17.7423160784669	11.9981270427975	11.9981270427975	8.43362125015361	8.43362125015361	5.96478950294346	5.96478950294346	4.1114743489449	4.1114743489449	-4.15	314889474.741275	23.5853026421495	11.5189980084419	6.09416441971658	208.467473351543	24.341592680345	17.1462008873355	0	0	0	6.03111451233807	4.89990973085048	15.2043071021294	5.10140752573972	0	0	54.9517581706189	50.4569426131731	30.5085167178744	14.2682630916719	28.9665028017895	0	24.8607578176466	5.10140752573972	12.9655780288386	38.1648217507699	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	64.5287146591732	11.2816193597126	0	12.1147496177745	72.2228747882719	0	11.0334014352325	0	108.8	6.03111451233807	4.79453718407182	0	0	17.1864099412514	62.5409406056831	0	36.6769124249948	36.6591554170726	35.2789539473927	9.4737259076001	13.4955739376357	0	22.0078225196579	7.76727382134036	4.84958373421177	1.36291352144791	14.3901016354258	8.2355689567249	5.55782854022233	0	0.269230769230769	36	3	10	0	1	1	1	3	4	7	3	10	9	0	1	1	5	4.0346	138.6661	4.83209218999852
CHEMBL4287103	O=C(N/N=C/c1cccn1CCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1	14.6386360387193	-0.615838355237628	14.6386360387193	0.032889044422529	0.256788652686618	491.527	465.319	491.208115912	186	0	0.339121650956164	-0.453453113183101	0.453453113183101	0.339121650956164	1.19444444444444	2.08333333333333	2.94444444444444	19.1422637119049	10.246987928781	2.11859956916573	-2.26307987002996	2.30528701461991	-2.37783669497854	5.89953444926096	0.036376178222343	1.13686430475213	1360.70856308848	24.7440654403734	19.4850573746058	19.4850573746058	17.6529996809898	11.6037759459688	11.6037759459688	8.20089156724106	8.20089156724106	5.81823194013507	5.81823194013507	3.94251928307912	3.94251928307912	-4.22	280469868.285494	23.5185450681311	11.015601532238	5.70057329955727	206.268066640073	24.341592680345	11.3966890540516	11.5667326743298	0	0	6.03111451233807	4.89990973085048	19.5947221498042	5.10140752573972	0	0	36.3982024107697	56.5233096816347	30.5085167178744	18.6586781393467	28.9665028017895	0	24.8607578176466	5.10140752573972	6.54475640591258	38.1648217507699	72.5662490299649	0	11.4990236665678	15.4794429549168	14.8723385064302	11.4990236665678	0	64.5287146591732	11.2816193597126	5.8172208410459	5.69392799484846	66.1565077198102	0	11.0334014352325	0	108.8	11.848335353384	9.18495223174664	0	11.4368981079675	11.3966890540516	50.4729417619894	12.1327341369232	36.8073889281463	18.3295777085363	35.2789539473927	9.4737259076001	27.8033323947949	0	21.7527765385446	7.31818574982186	4.18551586128181	-0.10828677519872	10.9088294670859	6.86095173254372	5.11202836445918	0	0.24	36	3	10	0	1	1	1	3	4	7	3	11	8	0	1	1	5	3.7836	134.0071	5.61083391563547
CHEMBL4288202	O=C(N/N=C/c1cccn1CCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1	12.247950754016	-0.426383151196913	12.247950754016	0.426383151196913	0.267436407888799	473.537	446.321	473.217537724	180	0	0.339120048184031	-0.456543499470171	0.456543499470171	0.339120048184031	1.14285714285714	2	2.85714285714286	16.4824394608443	10.2593564724117	2.10307670510939	-2.26307961017202	2.28363641663382	-2.37783601579779	5.89903692302496	0.036376214909417	1.10542199700824	1289.89887777655	23.8738219523703	19.1844431707862	19.1844431707862	17.2423160784669	11.4981270427975	11.4981270427975	8.08006785956033	8.08006785956033	5.74856173692662	5.74856173692662	3.8959692218108	3.8959692218108	-4.15	194735973.175975	22.632799412938	10.851058034676	5.86116800808076	202.102531237146	24.341592680345	17.1462008873355	0	0	0	6.03111451233807	4.89990973085048	15.2043071021294	5.10140752573972	0	0	48.5309365476929	50.4569426131731	30.5085167178744	14.2682630916719	28.9665028017895	0	24.8607578176466	5.10140752573972	6.54475640591258	38.1648217507699	72.8153952573806	0	11.4990236665678	15.4794429549168	10.4819234587554	11.4990236665678	0	64.5287146591732	11.2816193597126	0	5.69392799484846	72.2228747882719	0	11.0334014352325	0	108.8	6.03111451233807	4.79453718407182	0	0	17.1864099412514	56.1201189827571	0	36.6769124249948	36.6591554170726	35.2789539473927	9.4737259076001	13.4694316134875	0	21.943022358684	7.75126728799268	4.82650834469493	1.36042195040928	14.3543949328109	7.16886631825863	5.29275386032875	0	0.24	35	3	10	0	1	1	1	3	4	7	3	10	8	0	1	1	5	3.6445	134.0491	5.78251605578609
CHEMBL4454677	O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1	12.8065800985417	-3.7092326533779	12.8065800985417	0.04198271647451	0.695069876580675	449.916	429.756	449.08121942	158	0	0.270915702613406	-0.507250087635514	0.507250087635514	0.270915702613406	1.16666666666667	1.93333333333333	2.7	35.4956925340092	10.0945847768438	2.2720786313701	-2.25652660240171	2.34745200697629	-2.40205832142062	7.88740937689685	0.073001864284309	1.54221593302701	1127.25702081904	21.3027541405048	15.9675890140855	17.5400145410316	14.3750472289915	9.43292182936553	11.2509496311754	6.96377946300758	9.30891456968985	5.13058132509343	7.3793280885681	3.57328277691009	5.27962248314979	-2.46	8202130.78717864	20.7982937382517	8.3475043073611	3.932368928657	178.704869494625	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	17.6673069586941	48.7369300798571	29.2390491089605	23.8209324073143	23.0557245170415	33.2430957757623	0	9.73100738840662	5.10140752573972	17.7371267213698	26.303276740851	58.111190199602	0	5.74951183328391	5.42579139711039	0	5.74951183328391	11.6009398902325	55.7516818434391	21.1809757301336	0	27.9057132820888	46.3950934120272	5.02263331374133	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	42.3531769830869	5.563451491697	34.6370513336043	6.06636706846161	0	10.5271989228501	16.3378028440326	32.1592419453114	6.16755442998938	12.6274988869345	14.8143607585383	4.4738028545221	-0.490744254501885	8.94053555651981	1.14177069014891	1.23632289702657	-3.7092326533779	0.3	30	2	8	1	1	2	2	0	2	6	2	10	4	0	1	1	4	2.1468	111.4608	5.61083391563547
CHEMBL4436953	O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1	12.7871712666329	-3.68980383233923	12.7871712666329	0.058851403343197	0.735892006180138	415.471	394.303	415.120191772	152	0	0.270915702590501	-0.507251925201274	0.507251925201274	0.270915702590501	1.10344827586207	1.86206896551724	2.6551724137931	32.2334272733654	10.0980894336865	2.2681447374343	-2.25652558942147	2.294764410814	-2.40205826970018	7.8874061440896	0.073001865012834	1.53088146365203	1075.2742985625	20.4325106525018	15.6669748102659	16.4834713911936	13.9643636264686	9.32727292619425	10.7673362549949	6.85497693930244	8.79291191924411	5.04493854157874	6.93957540817515	3.53457839519245	4.98894178609267	-2.75	5508872.61897293	19.5614179268025	7.93802833372314	3.88803877583721	168.401603267744	9.84339034864076	5.74951183328391	0	10.0232911534076	5.90717972935151	0	4.79453718407182	13.8435883814393	9.40662351703596	0	18.1991012053848	42.6705630113955	24.2164157952191	23.8209324073143	23.0557245170415	21.6421558855298	0	9.73100738840662	5.10140752573972	17.7371267213698	26.303276740851	59.1549239543223	0	5.74951183328391	5.42579139711039	0	5.74951183328391	0	55.7516818434391	21.1809757301336	0	27.9057132820888	52.4614604804888	0	0	0	108.3	15.9304708827591	18.3188615632415	0	29.2979596123238	30.9097220464195	11.984273114623	28.5706842651427	12.1327341369232	6.06636706846161	10.5271989228501	4.73686295380005	32.1315069196977	0	12.6034939455453	14.2241011613924	4.90335019712169	-0.382408086701432	11.1627231891698	1.35153920866743	1.27883063077972	-3.68980383233923	0.3	29	2	8	1	1	2	2	0	2	6	2	9	4	0	1	1	4	1.4934	106.4508	5.50723961097316
CHEMBL4291663	O=C(N1CCN(c2ncnc3[nH]cnc23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1	13.8466079826993	-0.57735499601075	13.8466079826993	0.166336136306375	0.624928463918158	460.369	437.185	459.134113716	162	0	0.232948866558523	-0.351104653596127	0.351104653596127	0.232948866558523	1	1.7741935483871	2.51612903225806	35.4982627819162	9.71594481520662	2.44074789561527	-2.43259892230537	2.3833484724519	-2.56835050500808	6.41568039492486	-0.138556209212013	1.37370784914602	1104.05624362805	21.4240744840645	16.9438508094226	18.4557087014595	15.0821540101781	10.4305529089804	11.1864818549988	8.03726942123581	8.85166967471702	6.40297402236553	7.14200330110355	4.68073998418464	4.97883116580725	-2.42	22376692.0997669	20.4808788302562	8.25637089301583	3.62269718876289	189.51360913588	20.1005865866545	11.8440207923808	11.4650399986028	5.90717972935151	0	0	4.79453718407182	14.9519355628416	0	0	29.2682468489266	43.6273416862974	26.1790256236503	21.787577171644	4.79453718407182	46.0908002260356	0	30.1526124186456	0	18.2566337152488	44.1684481663259	46.4624594740936	0	0	10.2166983348568	5.81786277783503	0	23.201879780465	70.0115419794663	10.2095276534686	0	18.405094737549	30.8537413549139	10.0452666274827	11.163877938384	0	90.04	5.41499046939678	4.79453718407182	0	5.90717972935151	36.2242922511329	48.4763482655932	0	18.7210072179907	17.0326438677737	30.1526124186456	23.201879780465	0	12.4489924944835	34.0168144141753	4.36615798956342	1.84815489249158	0.971346963589028	5.59711780051163	4.64884204894278	4.24146228513172	0	0.428571428571429	31	2	8	0	2	2	1	2	3	6	2	10	3	0	2	2	5	2.6297	120.7204	4.46980030179692
CHEMBL4292059	O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1	13.8486200738011	-0.454474337574535	13.8486200738011	0.243794984043001	0.522890630710438	549.271	526.087	547.033082556	162	0	0.232947962715968	-0.352318218915208	0.352318218915208	0.232947962715968	1	1.70967741935484	2.41935483870968	79.9197619375693	9.71625181279864	2.43800482977375	-2.43273661441987	2.36789971878141	-2.56818312262812	9.10469251844645	-0.138557586697373	1.36772639918927	1086.80624362805	21.4240744840645	16.9438508094226	20.115843887652	15.0821540101781	10.4406190157217	12.0266155548364	8.05354796839456	9.72036223931891	6.42323796299174	7.52572241448564	4.72121692585059	5.43931407341836	-2.04	21349002.5439932	20.8400369968894	8.47801390490837	3.74213395545579	196.610625461804	15.1166080657073	16.7483788715834	5.64717722076773	5.90717972935151	0	0	9.89321899237286	9.96795704189442	5.09868180830104	0	28.0626780348726	59.5572855842467	30.6517451394827	10.8012146838616	4.79453718407182	54.6183317383178	0	30.3820189933533	0	18.2566337152488	44.1684481663259	45.2321553751243	0	0	10.2166983348568	5.81786277783503	0	31.8598877958987	70.2409485541739	10.2095276534686	0	18.405094737549	39.6687038834273	0	11.0334014352325	0	90.04	5.41499046939678	4.79453718407182	0	5.90717972935151	23.3398860515768	60.2609268693316	0	6.32732007476454	17.0326438677737	74.3746409261752	0	1.73932736646568	7.00176052942663	26.8467009426278	11.4015255213881	1.36843686968462	1.09306647350298	8.26006747808335	3.19615756274986	4.50962392273765	0	0.428571428571429	31	2	8	0	2	2	1	2	3	6	2	10	3	0	2	2	5	2.8479	126.1004	4.82390874094432
CHEMBL4284849	O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1	13.895568888049	-0.585894090660955	13.895568888049	0.161449305030655	0.530964698998184	539.265	517.089	537.044625784	168	0	0.232948866505482	-0.352318218915208	0.352318218915208	0.232948866505482	1.0625	1.8125	2.53125	79.9187314104242	9.71594106194566	2.4410484835338	-2.43321278471716	2.38577121877357	-2.5683029982697	9.10336006471264	-0.138556363687133	1.38207194989924	1156.25571478667	22.2943179720676	17.2444650132422	20.3423194443938	15.492837612701	10.546267918893	12.0951951344688	8.17554290679139	9.74108190240526	6.49861735358407	7.81146557077776	4.74609119701702	5.49794676968829	-1.94	31249434.5021434	21.8821962624073	8.77625679733788	3.74606954576028	203.349610309926	15.1166080657073	16.7483788715834	5.64717722076773	5.90717972935151	0	0	9.89321899237286	9.96795704189442	5.09868180830104	0	29.2682468489266	59.5572855842467	26.1790256236503	20.8464813113442	4.79453718407182	61.8902676208334	0	30.3820189933533	0	18.2566337152488	44.1684481663259	44.7383354183129	0	0	10.2166983348568	5.81786277783503	0	39.1318236784144	70.2409485541739	10.2095276534686	0	18.405094737549	29.1296172991332	10.0452666274827	11.0334014352325	0	90.04	5.41499046939678	4.79453718407182	0	5.90717972935151	46.4746654908846	42.698694541674	6.32732007476454	6.06636706846161	17.0326438677737	46.3119628913027	23.201879780465	0.689705194006587	15.9427440206971	26.7875519471507	12.3084208781919	1.04773813347306	0.984399947128123	5.59375504212265	3.00508553411373	4.19615485867169	0	0.428571428571429	32	2	8	0	2	2	1	2	3	6	2	11	3	0	2	2	5	3.3922	128.4204	4.98716277529483
CHEMBL4281435	O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1	13.82735271269	-0.492282979549844	13.82735271269	0.216017206265223	0.570066256545238	504.82	481.636	503.083598136	162	0	0.232947966142324	-0.352318218915208	0.352318218915208	0.232947966142324	1.06451612903226	1.7741935483871	2.48387096774194	79.9187313865224	9.71617723364943	2.43808427062661	-2.43268524556268	2.36760343763702	-2.56817575136125	9.10335924004716	-0.138557334828482	1.36772639918927	1088.80624362805	21.4240744840645	16.9438508094226	19.2857762945558	15.0821540101781	10.4406190157217	11.6115817582883	8.05354796839456	9.24112249099921	6.42323796299174	7.24903321678689	4.72121692585059	5.30096947456899	-2.23	21349002.5439932	20.660400623761	8.36694879098616	3.68219111423946	193.046344083044	15.1166080657073	16.7483788715834	5.64717722076773	5.90717972935151	0	0	9.89321899237286	9.96795704189442	5.09868180830104	0	23.7336740271557	59.5572855842467	31.2016589373916	10.8012146838616	4.79453718407182	50.2893277306009	0	30.3820189933533	0	18.2566337152488	44.1684481663259	45.7820691730332	0	0	10.2166983348568	5.81786277783503	0	27.5308837881819	70.2409485541739	10.2095276534686	0	18.405094737549	35.1959843675949	5.02263331374133	11.0334014352325	0	90.04	5.41499046939678	4.79453718407182	0	5.90717972935151	41.4520321771432	42.698694541674	0	6.32732007476454	29.1653780046969	46.3119628913027	11.6009398902325	0.701854547502095	9.58983736999376	26.7788140736315	12.0548195999194	1.26923933882042	1.05583653523138	7.78745945339199	3.13365756274986	4.40625929653737	0	0.428571428571429	31	2	8	0	2	2	1	2	3	6	2	10	3	0	2	2	5	2.7388	123.4104	5.00877392430751
CHEMBL4292972	O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(F)cc2)CCNCC1	13.7665888238011	-0.600307670907869	13.7665888238011	0.136652126900144	0.588108833912257	488.365	465.181	487.113148676	162	0	0.232947980033226	-0.352318218915208	0.352318218915208	0.232947980033226	1.06451612903226	1.7741935483871	2.48387096774194	79.9187313800653	9.71595570413799	2.43839766253787	-2.43250402713361	2.36378633336332	-2.56824472936825	9.10335872839542	-0.138561027847648	1.36772639918927	1088.80624362805	21.4240744840645	16.9438508094226	18.5298473485373	15.0821540101781	10.4406190157217	11.2336172852791	8.05354796839456	8.80468671052722	6.42323796299174	6.99705690144741	4.72121692585059	5.17498131689925	-2.59	21349002.5439932	20.3203527476606	8.15784919370073	3.56984760753967	186.908613259089	15.1166080657073	22.5655997126293	5.64717722076773	5.90717972935151	0	0	9.89321899237286	14.3583720895692	5.09868180830104	0	12.1327341369232	59.5572855842467	26.1790256236503	10.8012146838616	9.18495223174664	38.6883878403684	0	30.3820189933533	0	18.2566337152488	44.1684481663259	46.5766567003378	0	0	10.2166983348568	10.2082778255098	0	15.9299438979493	70.2409485541739	10.2095276534686	5.8172208410459	18.405094737549	35.1959843675949	0	11.0334014352325	0	90.04	5.41499046939678	9.18495223174664	0	11.7244005703974	49.2710421092539	29.857051295822	18.4600542116878	12.1327341369232	4.89990973085048	46.3119628913027	0	14.203055882304	3.46330002411381	26.584851590785	11.2589789511492	0.985817822065568	0.667493657545933	6.43715081141668	2.95508613417843	4.11093179310802	0	0.428571428571429	31	2	8	0	2	2	1	2	3	6	2	10	3	0	2	2	5	2.2245	118.3584	4.43651891460559
CHEMBL4282775	O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1	13.83500896269	-0.468085448685647	13.83500896269	0.226991143165086	0.570066256545238	504.82	481.636	503.083598136	162	0	0.232947962715991	-0.352306839152273	0.352306839152273	0.232947962715991	1.06451612903226	1.7741935483871	2.48387096774194	79.9187313061632	9.71625172894061	2.43803898892128	-2.43269855647682	2.36771160979331	-2.56817646231847	9.10299937369957	-0.13855763370033	1.36772639918927	1088.80624362805	21.4240744840645	16.9438508094226	19.2857762945558	15.0821540101781	10.4406190157217	11.6115817582883	8.05354796839456	9.32723658463656	6.42323796299174	7.22540113800744	4.72121692585059	5.20182609244156	-2.23	21349002.5439932	20.660400623761	8.36694879098616	3.68219111423946	193.046344083044	15.1166080657073	17.5314070670644	10.8002870376605	5.90717972935151	0	0	9.89321899237286	9.96795704189442	5.09868180830104	0	39.6636179251051	43.6273416862974	30.6517451394827	5.41499046939678	4.79453718407182	50.2893277306009	0	30.3820189933533	0	18.2566337152488	44.1684481663259	45.7820691730332	0	0	10.2166983348568	5.81786277783503	0	27.5308837881819	70.2409485541739	10.2095276534686	0	18.405094737549	35.0655078644434	5.15310981689279	11.0334014352325	0	90.04	5.41499046939678	4.79453718407182	0	5.90717972935151	36.9793126613108	47.1714140575064	6.32732007476454	0	17.0326438677737	58.4446970282259	11.6009398902325	1.0235839300747	9.76109650507116	26.6484891370722	11.3744542434099	1.25850746197112	0.991193188180623	8.22505533329557	3.13585121645866	4.35954676224382	0	0.428571428571429	31	2	8	0	2	2	1	2	3	6	2	10	3	0	2	2	5	2.7388	123.4104	4.48945498979339
CHEMBL4285143	O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1	13.8819577769379	-0.599505201772066	13.8819577769379	0.14464546415274	0.580716561861657	494.814	472.638	493.095141364	168	0	0.232948866505505	-0.352306839152273	0.352306839152273	0.232948866505505	1	1.75	2.46875	35.4989888824464	9.71594097840013	2.44108167624799	-2.43317516575435	2.38564790907845	-2.56829635548724	6.41598745560925	-0.138556410713665	1.38207194989924	1153.5008272845	22.2943179720676	17.2444650132422	19.5122518512976	15.492837612701	10.546267918893	11.6801613379207	8.17554290679139	9.34795624772292	6.49861735358407	7.51114429429955	4.74609119701702	5.26045878871149	-2.13	31249434.5021434	21.7019319365653	8.66557221932246	3.68753459629255	199.785328931166	15.1166080657073	17.5314070670644	10.8002870376605	5.90717972935151	0	0	9.89321899237286	9.96795704189442	5.09868180830104	0	40.8691867391592	43.6273416862974	26.1790256236503	15.4602570968794	4.79453718407182	57.5612636131166	0	30.3820189933533	0	18.2566337152488	44.1684481663259	45.2882492162218	0	0	10.2166983348568	5.81786277783503	0	34.8028196706975	70.2409485541739	10.2095276534686	0	18.405094737549	24.5264212801494	15.1983764443754	11.0334014352325	0	90.04	5.41499046939678	4.79453718407182	0	5.90717972935151	52.4108035032583	37.3124703272092	6.32732007476454	6.06636706846161	17.0326438677737	30.3820189933533	34.8028196706975	0	18.7020799963417	26.5893401415952	12.2472574459292	0.93780872575956	0.882526661805763	5.56679680923493	2.94477918782253	4.04607769817787	0	0.428571428571429	32	2	8	0	2	2	1	2	3	6	2	11	3	0	2	2	5	3.2831	125.7304	5.43179827593301
CHEMBL4284420	O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1	13.8137416015789	-0.505894090660955	13.8137416015789	0.199213365387308	0.624928463918158	460.369	437.185	459.134113716	162	0	0.232947966142348	-0.352306839152273	0.352306839152273	0.232947966142348	1	1.70967741935484	2.41935483870968	35.4967878035446	9.71617714994705	2.43811840038163	-2.43264714513805	2.36741412276983	-2.56816909002063	6.34604929001075	-0.138557381812286	1.36772639918927	1086.80624362805	21.4240744840645	16.9438508094226	18.4557087014595	15.0821540101781	10.4406190157217	11.1965479617402	8.05354796839456	8.84799683631686	6.42323796299174	6.94871194030869	4.72121692585059	5.06348149359219	-2.42	21349002.5439932	20.4808788302562	8.25637089301583	3.62269718876289	189.482062704284	15.1166080657073	17.5314070670644	10.8002870376605	5.90717972935151	0	0	9.89321899237286	9.96795704189442	5.09868180830104	0	35.3346139173882	43.6273416862974	31.2016589373916	5.41499046939678	4.79453718407182	45.9603237228841	0	30.3820189933533	0	18.2566337152488	44.1684481663259	46.3319829709421	0	0	10.2166983348568	5.81786277783503	0	23.201879780465	70.2409485541739	10.2095276534686	0	18.405094737549	30.592788348611	10.1757431306341	11.0334014352325	0	90.04	5.41499046939678	4.79453718407182	0	5.90717972935151	42.0019459750522	42.698694541674	6.32732007476454	0	29.1653780046969	30.3820189933533	23.201879780465	0	12.3491733456383	26.580602268076	12.0138594330523	1.15930993110692	0.953963249909018	7.75244730860421	3.07335121645866	4.25618213604355	0	0.428571428571429	31	2	8	0	2	2	1	2	3	6	2	10	3	0	2	2	5	2.6297	120.7204	4.71219827006977
CHEMBL4278081	O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(F)cc2)CCNCC1	13.75297771269	-0.61391878201898	13.75297771269	0.119848286022229	0.644106727664228	443.914	420.73	443.163664256	162	0	0.232947980033249	-0.352306839152273	0.352306839152273	0.232947980033249	1.06451612903226	1.7741935483871	2.48387096774194	35.495697264224	9.71595562089983	2.43843167627107	-2.43246577747495	2.36357847493197	-2.56823807672014	6.34575387704057	-0.138561074667874	1.36772639918927	1088.80624362805	21.4240744840645	16.9438508094226	17.6997797554411	15.0821540101781	10.4406190157217	10.8185834887309	8.05354796839456	8.41156105584487	6.42323796299174	6.6967356249692	4.72121692585059	4.93749333592245	-2.78	21349002.5439932	20.1410533109392	8.04820599144561	3.51120862851918	183.344331880329	15.1166080657073	23.3486279081103	10.8002870376605	5.90717972935151	0	0	9.89321899237286	14.3583720895692	5.09868180830104	0	23.7336740271557	43.6273416862974	26.1790256236503	5.41499046939678	9.18495223174664	34.3593838326516	0	30.3820189933533	0	18.2566337152488	44.1684481663259	47.1265704982467	0	0	10.2166983348568	10.2082778255098	0	11.6009398902325	70.2409485541739	10.2095276534686	5.8172208410459	18.405094737549	30.592788348611	5.15310981689279	11.0334014352325	0	90.04	5.41499046939678	9.18495223174664	0	11.7244005703974	55.2071801216276	24.4708270813572	18.4600542116878	12.1327341369232	4.89990973085048	30.3820189933533	11.6009398902325	13.5149932219271	6.22868538247439	26.3866397852294	11.2051219588853	0.875888414352069	0.558675927779129	6.4021386666289	2.89477978788724	3.96085463261419	0	0.428571428571429	31	2	8	0	2	2	1	2	3	6	2	10	3	0	2	2	5	2.1154	115.6684	4.42712839779952
CHEMBL4287157	O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1	13.8583271615133	-0.434787911019422	13.8583271615133	0.26714632149156	0.62332034844916	480.41	454.202	479.132072552	160	0	0.232947962715697	-0.352451112939493	0.352451112939493	0.232947962715697	0.935483870967742	1.64516129032258	2.38709677419355	79.9187312968538	9.71624927121551	2.43737092360606	-2.43323674424091	2.3653479957943	-2.56817160379072	9.10299911012739	-0.13855745461091	1.36200696494305	1067.52964739611	21.260937777248	17.4280738176719	19.0140703567866	15.1714704076551	10.8817734529068	11.6747717224641	8.33267348872833	9.24834901752002	6.65150949769964	7.18017501073788	4.91509521582112	5.17942797234023	-2.51	20586910.0566357	20.3958827296435	8.5533120621065	3.8076768044018	190.345815885797	15.1166080657073	12.1451828525996	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	40.1954121717958	55.7600758232206	36.0379693539475	10.931691187013	4.79453718407182	38.5579113372169	0	20.1846553767512	0	18.2566337152488	44.1684481663259	64.8944276299868	0	0	10.2166983348568	5.81786277783503	0	15.9299438979493	60.0435849375718	10.2095276534686	0	18.405094737549	59.3309761382898	0	10.9029249320811	0	61.36	5.41499046939678	4.79453718407182	0	5.90717972935151	13.0895128118252	65.7776275869478	0	6.32732007476454	30.331835342308	59.2136102109359	0	1.04025477855873	3.52302284587404	27.1380948925848	4.48591022685815	1.64977408442461	1.2275057739145	16.4084905078599	3.30675099709329	4.72019589283197	0	0.375	31	1	6	0	2	2	2	1	3	5	1	7	3	0	2	2	5	3.3623	126.2547	4.64206515299955
CHEMBL4277316	O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1	13.9052759757612	-0.566207664105842	13.9052759757612	0.184800642479215	0.629357037734269	470.404	445.204	469.14361578	166	0	0.232948866505211	-0.352451112939493	0.352451112939493	0.232948866505211	0.9375	1.6875	2.4375	35.4982628620123	9.71593853242339	2.44043003214542	-2.43370671258227	2.38402222323471	-2.56829145374735	6.41569742194239	-0.138556231573893	1.37655792947666	1134.94266802152	22.131181265251	17.7286880214915	19.2405459135285	15.5821540101781	10.9874223560781	11.7433513020965	8.45466842712516	9.26906868060637	6.72688888829197	7.46591816702999	4.93996948698755	5.23806066861016	-2.41	30143133.9151039	21.4364698865476	8.84971612107363	3.80613028560203	197.084800733919	15.1166080657073	12.1451828525996	0	5.90717972935151	0	0	4.79453718407182	9.96795704189442	0	0	41.4009809858499	55.7600758232206	31.5652498381151	20.9769578144957	4.79453718407182	45.8298472197326	0	20.1846553767512	0	18.2566337152488	44.1684481663259	64.4006076731755	0	0	10.2166983348568	5.81786277783503	0	23.201879780465	60.0435849375718	10.2095276534686	0	18.405094737549	48.7918895539958	10.0452666274827	10.9029249320811	0	61.36	5.41499046939678	4.79453718407182	0	5.90717972935151	23.1347794393078	61.3049080711154	0	12.3936871432262	35.2317450731585	26.2510224452128	23.201879780465	0	12.4824141815207	27.0789458971077	5.43584536981525	1.32907534821305	1.11883924753965	13.6713630474694	3.11567896845716	4.40672682876602	0	0.375	32	1	6	0	2	2	2	1	3	5	1	8	3	0	2	2	5	3.9066	128.5747	4.85387196432176
CHEMBL4283804	O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(F)cc2)CCNCC1	13.7762959115133	-0.580621244352755	13.7762959115133	0.160003464348703	0.707486354859004	419.504	393.296	419.212138672	160	0	0.232947980032955	-0.352451112939493	0.352451112939493	0.232947980032955	0.935483870967742	1.64516129032258	2.38709677419355	19.1421456306319	9.71595317665532	2.43776615703737	-2.43300676339637	2.36099990122608	-2.56823322511725	5.90271689426166	-0.138560895969658	1.36200696494305	1067.52964739611	21.260937777248	17.4280738176719	17.4280738176719	15.1714704076551	10.8817734529068	10.8817734529068	8.33267348872833	8.33267348872833	6.65150949769964	6.65150949769964	4.91509521582112	4.91509521582112	-3.06	20586910.0566357	19.8770422547913	8.22718691731133	3.63027399455216	180.643803683082	15.1166080657073	17.9624036936455	0	5.90717972935151	0	0	4.79453718407182	14.3583720895692	0	0	24.2654682738464	55.7600758232206	31.5652498381151	10.931691187013	9.18495223174664	22.6279674392676	0	20.1846553767512	0	18.2566337152488	44.1684481663259	66.2389289552003	0	0	10.2166983348568	10.2082778255098	0	0	60.0435849375718	10.2095276534686	5.8172208410459	18.405094737549	54.8582566224574	0	10.9029249320811	0	61.36	5.41499046939678	9.18495223174664	0	11.7244005703974	13.0895128118252	61.3049080711154	12.1327341369232	18.4600542116878	29.1653780046969	20.1846553767512	0	13.5261127577044	0	26.876245540742	4.39003032328594	1.26715503680556	0.811659361997046	14.4916136477408	3.06567956852187	4.32150376320234	0	0.375	31	1	6	0	2	2	2	1	3	5	1	7	3	0	2	2	5	2.7389	118.5127	4.86327943284359
CHEMBL2263483	O=C(NC(=S)NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC3C2c2cccs2)cc1)c1ccccc1	12.9517421103515	-3.99756122659374	12.9517421103515	0.026628586646936	0.340981093895487	558.71	536.534	558.085403564	190	0	0.263130488056361	-0.298245190850711	0.298245190850711	0.263130488056361	0.947368421052632	1.68421052631579	2.42105263157895	32.2333600537731	9.94313447339606	2.43989769692046	-2.26307656090829	2.46737871103101	-2.41690616381421	7.91470031292084	0.097692366254325	1.22739841775565	1651.19133935358	26.277445635193	19.9433285603829	22.3928183031661	18.4038166681197	11.9322969667357	14.7033613160489	9.00650477438229	12.0764276144181	6.68080417993767	9.32271627765913	4.96544611110752	7.16955180229531	-3.86	756752260.34747	24.4752356711714	9.78772161550365	4.50882156451416	229.4271341706	0	0	5.11243688472476	0	15.9304708827591	0	19.8423331764848	8.41779698432894	5.10140752573972	11.3367858779347	48.5309365476929	72.0467788073669	21.9219562232567	22.33639558212	13.2123341684008	55.9966383659195	0	10.0388834684584	11.0193135719011	17.3581459275917	5.00891252395453	117.943070466182	0	0	15.047795992413	5.68738627468356	0	23.5546593209814	25.1490986011759	16.4441127763336	5.91790604616139	32.4038796820121	106.372459798648	0	0	0	90.87	15.9304708827591	13.2123341684008	0	21.9676672355519	5.563451491697	17.8198929003803	28.1367843140185	53.801355357166	17.1416466608778	39.6844145127708	17.3192809687864	28.1724640492407	6.77724946949784	13.544332195174	11.1986375962548	4.71591733954164	-0.268278507303337	27.5272761050387	0.913296312482797	0	-3.99756122659374	0.107142857142857	38	2	7	1	1	2	3	1	4	7	2	10	5	0	0	0	6	4.8792	152.9817	4.52724355068279
CHEMBL2158762	O=C(NC1CC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1	13.0631662907302	-4.58245198299229	13.0631662907302	0.079204953270194	0.343216117271698	506.937	488.793	506.079109156	176	0	0.417418417744053	-0.457158524553328	0.457158524553328	0.417418417744053	1.02941176470588	1.73529411764706	2.44117647058824	35.4956926917203	10.1646606958316	2.33020920503999	-2.1432565940588	2.35888864781068	-2.256520950512	7.80390430864251	-0.136992930874294	1.4003937881586	1234.83226637076	24.2943179720676	17.4488828823874	19.0213084093336	16.1688549990353	10.1681627438421	10.9543755073152	7.52592209495299	8.34137051215746	4.73384513838587	5.26755750465784	2.97295656655716	3.4333502354894	-3.37	55114496.576271	23.7769730283616	9.86020165870602	6.35833388349461	203.032367608662	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	17.6673069586941	61.4577190996684	35.7461910870514	10.5860848054383	22.7026452808963	46.2132024967226	0	10.3007671249535	0	25.0597825924434	10.6335772080127	77.0741599880544	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	23.8188133332792	22.0454359641714	6.17629851744348	0	28.8935599164693	60.7941471877676	5.02263331374133	0	0	75.28	16.7623833228818	17.9657823270963	0	28.4427717127563	17.1864099412514	24.9743773827752	12.2632106400747	36.3982024107697	0	20.9343443329662	28.5556762870793	45.0228071098182	10.8624409040024	16.2664333887998	8.15573618434278	-0.026547929989218	0.628439774993136	13.6041738815604	-1.15237220241643	0	0	0.173913043478261	34	3	6	1	0	1	2	1	3	4	3	11	6	1	0	1	4	6.2472	127.5386	5.16749108729376
CHEMBL2158757	O=C(NC1CC1)c1cc(Oc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)ccn1	12.8867774018413	-4.44066957558488	12.8867774018413	0.119832315326128	0.406110734139263	472.492	453.34	472.118081508	170	0	0.415985514523674	-0.457158524553328	0.457158524553328	0.415985514523674	0.96969696969697	1.63636363636364	2.33333333333333	32.0920476628897	10.1697974044893	2.30039330075523	-2.13478668897863	2.30609782618891	-2.25652067566521	7.80390106186569	-0.137097370063745	1.38861452832621	1182.11814160991	23.4240744840645	17.1482686785678	17.9647652594956	15.7581713965124	10.0625138406709	10.4707621311347	7.41210122068182	7.82034951114569	4.65198200212845	4.85610614736038	2.92596789162011	3.16167015201563	-3.66	38126383.8305388	22.5309638201713	9.45236229603321	6.42026682378369	192.72910138178	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	12.1327341369232	61.4577190996684	35.7461910870514	5.563451491697	22.7026452808963	34.6122626064901	0	10.3007671249535	0	25.0597825924434	10.6335772080127	78.1178937427746	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	12.2178734430467	22.0454359641714	6.17629851744348	0	28.8935599164693	66.8605142562292	0	0	0	75.28	11.7397500091405	17.9657823270963	0	28.4427717127563	17.1864099412514	24.9743773827752	18.3295777085363	36.3982024107697	0	20.9343443329662	16.9547363968467	44.4951294493754	5.21589634650581	16.2579939464379	8.64758673726103	0.272801629793543	0.66552494498696	15.0188996618379	-0.990499382865227	0	0	0.173913043478261	33	3	6	1	0	1	2	1	3	4	3	10	6	1	0	1	4	5.5938	122.5286	4.65560772631489
CHEMBL2263480	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(-n2nc3c(c2-c2cccs2)Cc2ccccc2-3)cc1	12.8440601795545	-3.98864264141275	12.8440601795545	0.026755583660172	0.321653787182513	518.664	492.456	518.144632692	184	0	0.328409890904912	-0.33459045434274	0.33459045434274	0.328409890904912	0.972222222222222	1.75	2.5	32.2332894818747	9.95663332463645	2.28661273834241	-2.22311283621081	2.42886945618449	-2.44583117497551	7.89667253112813	0.237439793780393	1.28566900912838	1517.70881999174	24.7000953660034	19.606512560714	21.2395057225695	17.4931330655967	12.1726903401126	14.5355063989619	9.30659114468149	11.9366875790899	6.93682197180868	9.16029751033058	5.19260584497133	6.89001957815142	-3.43	308389145.606766	22.9977067688536	9.21919713980989	4.22181668231859	213.780179432851	5.31678860400633	0	0	0	10.0232911534076	6.03111451233807	0	22.616231967998	5.09868180830104	11.3367858779347	49.5943002110861	54.116992850323	23.589565435468	26.8478729335996	13.2123341684008	27.3911915436804	0	19.8193682119046	0	49.4622540422218	0	77.170636438476	0	27.5158409497788	10.0388834684584	4.79453718407182	0	11.3367858779347	30.2712370692612	16.4441127763336	0	43.231011098024	70.9392169305998	0	27.5158409497788	0	93.09	16.0544056657457	13.2123341684008	0	10.9373243046657	0	66.0407706873348	23.2596371203172	23.469520014858	28.2609669109959	28.2379846738433	5.09868180830104	29.7397641107027	1.65141521633049	13.471520700338	9.79306405318399	6.32521721045522	0	18.2577969592498	5.83319772448585	0	-3.98864264141275	0.259259259259259	36	2	7	2	0	2	2	2	4	6	2	9	5	1	0	1	6	5.49260000000001	140.8452	4.83863199776503
CHEMBL2158763	O=C(NC1CCCCC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1	13.1104055197551	-4.58446202454354	13.1104055197551	0.081646374283044	0.27833451939727	549.018	524.826	548.126059348	194	0	0.417418417744053	-0.457158524553328	0.457158524553328	0.417418417744053	0.972972972972973	1.67567567567568	2.40540540540541	35.4956928447372	9.9528262714886	2.33003609949739	-2.22085155071718	2.35907302211528	-2.36059507758873	7.80390619473667	-0.136993509475594	1.3789669813015	1282.6717585905	26.4156383156272	19.5702032259471	21.1426287528933	17.6688549990353	11.6681627438421	12.4543755073152	8.58658226673281	9.40203068393728	5.76166658471878	6.29537895099075	3.99221191023943	4.45260557917167	-3.37	151768142.117433	26.6862271004531	11.7855191421086	7.56113898175027	222.127193951852	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	36.9297718274721	61.4577190996684	35.7461910870514	10.5860848054383	22.7026452808963	46.2132024967226	0	10.3007671249535	0	44.3222474612215	10.6335772080127	77.0741599880544	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	23.8188133332792	22.0454359641714	6.17629851744348	0	48.1560247852473	60.7941471877676	5.02263331374133	0	0	75.28	16.7623833228818	17.9657823270963	0	28.4427717127563	17.1864099412514	37.8160206286273	18.6840322630007	36.3982024107697	0	20.9343443329662	28.5556762870793	45.2339075129425	10.9091401473572	16.7688958321104	8.35424913228831	-0.007217030373519	0.658379428259809	13.6586093909785	2.28514669754792	0	0	0.269230769230769	37	3	6	1	0	1	2	1	3	4	3	11	6	1	0	1	4	7.41750000000001	141.3896	5.65757731917779
CHEMBL2158753	O=C(NC1CCCCC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)ccn1	13.3874860613426	-0.965425842522873	13.3874860613426	0.193732283236251	0.373033214290541	482.556	458.364	482.158803448	176	0	0.269730463313958	-0.457158524553328	0.457158524553328	0.269730463313958	0.911764705882353	1.64705882352941	2.41176470588235	32.0920476889698	9.95282627344624	2.17502895958178	-2.2208448399293	2.24957542972415	-2.36059507846972	7.80390093646453	0.092200878923268	1.368161435391	1185.08216752286	23.9156383156272	18.3142742799286	19.1307708608564	16.4575301336302	11.0401982708329	11.4484465612968	8.02308569376308	8.43133398422694	5.40950659407205	5.61363073930398	3.74583065394769	3.98153291434321	-3.59	48998925.0455065	23.5642443699455	11.0208313147744	6.47610991368358	201.293450207647	20.687228765819	17.1929516614163	16.7468785668165	0	5.90717972935151	0	9.77851570501903	8.78083009534964	0	0	25.3288319372396	55.3913520312068	41.812558155513	0	18.3122302332215	34.6122626064901	0	10.3007671249535	0	38.145948943778	10.6335772080127	78.1225168647078	0	11.4990236665678	20.687228765819	20.1556026447168	11.4990236665678	12.2178734430467	22.0454359641714	0	11.6344416820918	42.5925732935503	60.7941471877676	0	0	0	75.28	11.6344416820918	13.5753672794215	0	17.0614574432242	28.5677242107834	37.8160206286273	18.6840322630007	36.3982024107697	0	20.9343443329662	16.9547363968467	32.3909856824129	5.24808343314602	16.7528556822883	9.02783100563239	1.24610049788743	-1.10863560872211	13.9408880492627	7.00189125809242	0	0	0.24	34	3	6	1	0	1	2	1	3	4	3	9	6	1	0	1	4	6.0235	131.2936	5.09151498112135
CHEMBL2158758	O=C(NC1CCCCC1)c1cc(Oc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)ccn1	12.9340166308662	-4.44267961713613	12.9340166308662	0.122273736338977	0.315596186130016	514.573	489.373	514.1650317	188	0	0.415985514523674	-0.457158524553328	0.457158524553328	0.415985514523674	0.916666666666667	1.58333333333333	2.30555555555556	32.0920478426317	9.95282627148856	2.29997881262701	-2.22084893079025	2.30629545012157	-2.36059507944983	7.80390294277392	-0.137097938999195	1.36842637905416	1229.56120963998	25.5453948276241	19.2695890221275	20.0860856030552	17.2581713965124	11.5625138406709	11.9707621311347	8.47276139246165	8.88100968292551	5.67980344846136	5.88392759369329	3.94522323530238	4.18092549569789	-3.66	104967724.073642	25.433428571154	11.3842316049039	7.17340223541573	211.82392772497	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	31.3951990057012	61.4577190996684	35.7461910870514	5.563451491697	22.7026452808963	34.6122626064901	0	10.3007671249535	0	44.3222474612215	10.6335772080127	78.1178937427746	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	12.2178734430467	22.0454359641714	6.17629851744348	0	48.1560247852473	66.8605142562292	0	0	0	75.28	11.7397500091405	17.9657823270963	0	28.4427717127563	17.1864099412514	37.8160206286273	24.7503993314623	36.3982024107697	0	20.9343443329662	16.9547363968467	44.7062298524996	5.24361914743173	16.7604563897485	8.84475965750572	0.292132529409242	0.695464598253633	15.0773552543586	2.46331590412628	0	0	0.269230769230769	36	3	6	1	0	1	2	1	3	4	3	10	6	1	0	1	4	6.7641	136.3796	4.77469071827414
CHEMBL3754806	O=C(NC1CCCCC1)c1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1	12.5316602146492	-0.007394424641067	12.5316602146492	0.007394424641067	0.499544432068348	412.497	388.305	412.201159388	156	0	0.250995312533632	-0.349309706991443	0.349309706991443	0.250995312533632	0.935483870967742	1.70967741935484	2.48387096774194	16.1493435709421	9.95085301297134	2.16586326615655	-2.22321753029597	2.24660778540559	-2.35607306721583	5.94821874242217	0.092749973503265	1.32914012263599	1179.91145728229	21.0453948276241	17.1608398086719	17.1608398086719	15.2759895832781	10.6990456631596	10.6990456631596	7.86222557795022	7.86222557795022	5.71678633404211	5.71678633404211	4.05915889348808	4.05915889348808	-3.74	27123018.7646894	19.23700011748	8.55339631136637	4.11834125011498	180.083795596721	10.6335772080127	12.1451828525996	5.64717722076773	0	5.90717972935151	0	4.79453718407182	14.6497599770396	5.09868180830104	0	37.4615660741629	49.2398456566217	17.2926785955285	17.2704540607614	4.79453718407182	28.4458302171026	0	25.065230389347	0	38.145948943778	5.31678860400633	72.6849187542291	0	5.68738627468356	10.6335772080127	11.5052490525186	0	0	31.6974623438401	0	0	42.4620967903989	67.1214672625321	0	16.7207877099161	0	84.73	0	4.79453718407182	0	5.90717972935151	17.42315509868	35.2498172304517	25.5897849435426	10.8786465067583	54.5973036161545	25.7002160582081	0	1.79255025183291	0	21.3298652886829	11.785246807812	3.18536448159344	0.665372495270965	17.6410441036047	9.10055657120321	0	0	0.25	31	2	7	1	0	1	2	2	4	6	2	7	5	1	0	1	5	4.6216	120.7239	4.92811799269388
CHEMBL1938594	O=C(NCCCl)NCCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21	11.9496532857608	-0.231090103996399	11.9496532857608	0.231090103996399	0.422876991245974	449.967	429.807	449.10770894	156	0	0.314392142114996	-0.336967485955204	0.336967485955204	0.314392142114996	0.870967741935484	1.41935483870968	2	35.4956641444325	10.1685957939701	2.2683878437135	-2.30853571026781	2.47446867359568	-2.40366895683999	7.99382484172964	0.24149255343738	1.52974723489801	1196.27730106065	21.2085315344407	16.6380316570793	18.2104571840255	15.2246779882618	10.05401008807	11.4050291528226	7.13098832585568	8.59272975535174	5.07244891439644	6.30210818859412	3.64479467756944	4.84224218449863	-3.03	18748275.5348063	19.9053164705455	8.60747635208083	3.98375202852886	188.557458159088	15.5334869388631	11.6357255556701	0	0	0	6.03111451233807	0	14.7624942259662	0	11.6009398902325	48.1600873601608	24.2654682738464	36.2867210916376	20.8243683862681	4.79453718407182	62.8355147717939	0	20.6015342499071	0	9.79096695103555	30.4141823935585	60.6636706846161	0	0	15.5334869388631	16.4302627397419	0	23.3628248396236	41.5133442169406	0	0	0	70.4546376356517	0	21.8058498641621	0	70.15	0	4.79453718407182	0	6.03111451233807	25.5142726627081	43.2325423708677	0	11.7618849493911	36.3982024107697	39.7989552127096	21.5688969321269	0	7.32542344422189	26.0915002253027	7.81160588234702	1.86834050582788	2.10629232219985	20.3179540890158	0	1.42332797552935	0	0.173913043478261	31	2	6	0	1	1	2	2	4	5	2	8	5	0	0	0	5	4.9237	126.7364	6.60205999132796
CHEMBL4576103	O=C(NCCN1CCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O	12.5268623379486	-0.404395313681028	12.5268623379486	0.000859315948602	0.785620115583167	338.363	320.219	338.126657056	128	0	0.286587970681456	-0.446612606615358	0.446612606615358	0.286587970681456	1.04	1.72	2.44	16.3566822115678	9.88508739824014	2.33938659148564	-2.13616796696184	2.29018398516129	-2.32842757982961	6.27359308708473	0.091020068249102	1.5043489182689	809.559088840263	17.3885405781318	13.7095987904228	13.7095987904228	12.1478670455408	8.4775579531827	8.4775579531827	6.36193017051281	6.36193017051281	4.73530995033936	4.73530995033936	3.40766878044886	3.40766878044886	-2.73	1000733.52900207	15.7777370179662	6.29152898568514	2.78333528726805	144.349905466092	14.6338492719102	0	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	0	0	24.2654682738464	25.9311560576772	30.2827828636807	5.563451491697	18.8007624892688	17.4736696220814	0	10.2166983348568	0	12.841643245852	26.1790256236503	58.5426846551479	0	0	5.31678860400633	0	0	0	48.5526049765822	0	0	55.4361041109074	34.7489862793614	0	0	0	79.62	5.90717972935151	14.3836115522155	0	28.6504362221758	17.6716593893066	19.6342692177377	18.9080103143136	24.2654682738464	0	10.2166983348568	4.41715093705335	5.43394053917863	0	39.5853330260275	2.78886637062232	0.824561145190655	-1.09818750056394	7.98591174887753	2.3960967667432	3.41681123725746	0	0.31578947368421	25	1	6	1	1	2	1	1	2	5	1	6	4	0	1	1	4	1.8806	90.0222000000001	5.35163998901907
CHEMBL4474417	O=C(NCCN1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O	12.5594067166469	-0.401791147014361	12.5594067166469	0.002916929117326	0.779125704829767	352.39	332.23	352.14230712	134	0	0.286587970681456	-0.446612606615358	0.446612606615358	0.286587970681456	1	1.69230769230769	2.42307692307692	16.3566840250104	9.88508636110268	2.33937441948039	-2.25666165270406	2.29028689893455	-2.3712524140107	6.27359856536336	0.090761620032049	1.46441854257207	825.186383830904	18.0956473593183	14.4167055716094	14.4167055716094	12.6478670455408	8.97755795318269	8.97755795318269	6.71548356110608	6.71548356110608	4.98530995033936	4.98530995033936	3.58444547574549	3.58444547574549	-2.73	1512394.77891631	16.7230955732026	6.87920532934442	2.96725823720087	150.714847580488	14.6338492719102	0	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	0	0	30.6862898967724	25.9311560576772	30.2827828636807	5.563451491697	18.8007624892688	17.4736696220814	0	10.2166983348568	0	19.262464868778	26.1790256236503	58.5426846551479	0	0	5.31678860400633	0	0	0	48.5526049765822	0	0	61.8569257338334	34.7489862793614	0	0	0	79.62	5.90717972935151	14.3836115522155	0	28.6504362221758	17.6716593893066	19.6342692177377	25.3288319372396	24.2654682738464	0	10.2166983348568	4.41715093705335	5.45394053917863	0	39.7495730179918	2.80927453388763	0.827910942246746	-1.08983349544542	8.0004582341383	3.66519832407816	3.41681123725746	0	0.35	26	1	6	1	1	2	1	1	2	5	1	6	4	0	1	1	4	2.2707	94.6392000000001	5.3840499483436
CHEMBL4437648	O=C(NCCN1CCOCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O	12.5475723971202	-0.433041147014361	12.5475723971202	0.021774428907365	0.755207851434444	354.362	336.218	354.121571676	134	0	0.286587970778588	-0.446612606615358	0.446612606615358	0.286587970778588	1.03846153846154	1.73076923076923	2.46153846153846	16.4775763753988	9.88508708485593	2.33939862960977	-2.2584014094413	2.29000981648916	-2.40835786086819	6.27359690258709	0.038236600908183	1.46441854257207	827.304682498786	18.0956473593183	14.1178470808867	14.1178470808867	12.6478670455408	8.55490822237232	8.55490822237232	6.26719582502206	6.26719582502206	4.64033150475239	4.64033150475239	3.22620879443563	3.22620879443563	-2.77	1512394.77891631	16.6852052730407	6.85536929548421	2.9543541238785	149.463450695598	14.4708024948597	0	17.3037397841138	5.78324494636494	5.90717972935151	0	19.2835212830659	0	0	0	24.2654682738464	0	43.3722956755059	18.7772154207228	23.5376254430689	17.4736696220814	0	10.2166983348568	0	0	39.3927895526761	58.5426846551479	0	0	5.31678860400633	0	0	0	61.766368905608	4.73686295380005	0	42.5944608650553	34.7489862793614	0	0	0	88.85	5.90717972935151	14.3836115522155	0	28.6504362221758	37.430179724245	13.0895128118252	6.06636706846161	24.2654682738464	0	10.2166983348568	9.1540138908534	10.7158499872606	0	39.5762130209139	2.76845820735702	0.787713377573657	-1.19008155686772	7.94227229309522	0	4.23290800400066	0	0.31578947368421	26	1	7	1	1	2	1	1	2	6	1	7	4	0	1	1	4	1.117	91.6072	5.14327110961712
CHEMBL1915466	O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)Nc1cccc(C(F)(F)F)c1	12.8552117043192	-4.49762492261636	12.8552117043192	0.031861048047744	0.203724243053227	539.543	519.383	539.13512854	194	0	0.415985524399859	-0.507942892944898	0.507942892944898	0.415985524399859	1.05263157894737	1.89473684210526	2.71052631578947	32.1334600922458	10.084301175926	2.3007105512041	-2.11159729175917	2.34502747446056	-2.324647734782	7.14710899265715	-0.137100443761185	1.24153304178659	1599.44211059439	26.7000953660034	19.5288747701038	20.3453713510315	18.275008148918	11.3213324144072	12.2009852256621	8.06665602451637	8.9396721835579	5.4213433241278	6.17794416335769	3.75963063199269	4.47362050678182	-4.65	451505423.597592	25.0186110797496	10.3780109576164	5.51668091502138	217.581870415581	21.0568932068597	11.4434398281324	4.96087292277203	5.94833928098649	0	12.2074130297815	4.40069460626179	19.7464727469135	13.1712451430245	11.3367858779347	18.1991012053848	36.3982024107697	42.1141004918978	16.9513074813939	23.072309721937	33.9644988687149	0	24.6694187731098	0	6.17629851744348	23.7230900198378	77.9345050215436	0	28.3947473095263	15.950365812019	29.6015078827663	5.74951183328391	11.3367858779347	43.5797848881074	6.17629851744348	0	5.563451491697	72.3710535298466	0	27.6061083990144	0	116.47	17.7708645214785	23.072309721937	0	24.5264109197926	17.3361952706834	28.3509865462407	23.469520014858	30.4623118454595	22.0439680168024	25.9183228539134	4.98397852094721	40.4781687257292	1.47047427668362	26.3986742102867	19.8388784580538	1.90903619095272	0.43895051462411	12.3099194797825	-1.01823741142256	0.424135555310024	0	0.12	38	4	9	0	0	0	2	3	5	8	4	13	7	0	0	0	5	5.4778	138.1509	5.53165266958784
CHEMBL1915474	O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1	12.1640043687961	-0.123208750866163	12.1640043687961	0.123208750866163	0.319076865708711	456.531	436.371	456.13684488	164	0	0.250840182882956	-0.507942892944898	0.507942892944898	0.250840182882956	1.03030303030303	1.90909090909091	2.75757575757576	32.1334596510839	10.0842973394962	2.18387788438369	-2.08851173280746	2.34149908303263	-2.28530630905182	7.14710244876354	0.09548808583902	1.34668158145441	1413.04712217532	22.6227450968137	17.4723316202658	18.2888282011935	16.1866731858011	10.3437021023704	11.2233549136253	7.2291177663746	8.10213392541614	5.00955457092174	5.76615541015163	3.50265389322147	4.2166437680106	-4.24	65653706.1880426	20.6509492352716	9.09164930068983	4.3923556622428	193.170459908798	15.7401046028534	11.4434398281324	4.96087292277203	5.94833928098649	5.90717972935151	0	9.19523179033362	14.9519355628416	0	11.3367858779347	30.331835342308	30.331835342308	41.9901657089112	11.3878559896969	9.90106457891253	28.1531778110448	0	24.6694187731098	0	0	18.4063014158315	84.0008720900052	0	28.3947473095263	10.6335772080127	5.94833928098649	5.74951183328391	11.3367858779347	43.4558501051208	0	0	10.3579886757688	78.4374205983082	0	27.6061083990144	0	104.44	0	9.90106457891253	0	11.6566915626354	30.2952315793571	21.9121804041659	11.3367858779347	36.5286789139211	46.3094362906488	20.6015342499071	4.98397852094721	1.98238433669305	1.52786019333846	26.7342844179124	17.9409282954218	3.6765302000001	0.507250754041241	17.9291719454737	3.63311351225267	0.90180967819992	0	0.083333333333333	33	3	8	0	0	0	2	3	5	8	3	9	7	0	0	0	5	4.0673	128.4607	4.92445303860747
CHEMBL1915475	O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1O	12.2248377021294	-0.357005047162459	12.2248377021294	0.062884322322627	0.265801833914554	472.53	452.37	472.1317595	170	0	0.254598552333381	-0.507942892944898	0.507942892944898	0.254598552333381	1.02941176470588	1.91176470588235	2.76470588235294	32.1334597327257	10.0842961998841	2.18510139503034	-2.09267472733669	2.34189334559727	-2.28644953936693	7.14710430385206	0.095223037093179	1.33747637296568	1478.64996965756	23.4929885848168	17.8421949465761	18.6586915275038	16.597356788324	10.4839755667871	11.363628378042	7.38024142102403	8.25325758006557	5.1222525290808	5.87885336831069	3.57193795582455	4.28592783061368	-4.44	93804053.914511	21.40804118644	9.19939514016865	4.2594749924721	197.964693660994	20.8466319976941	17.1929516614163	4.96087292277203	5.94833928098649	5.90717972935151	0	9.19523179033362	14.9519355628416	0	11.3367858779347	24.2654682738464	30.331835342308	36.4267142172142	16.9513074813939	15.0075919737532	28.1531778110448	0	24.6694187731098	0	0	18.4063014158315	77.9345050215436	0	34.1442591428102	10.6335772080127	5.94833928098649	11.4990236665678	11.3367858779347	48.5623774999615	0	0	10.3579886757688	72.3710535298466	0	27.6061083990144	0	124.67	0	15.0075919737532	0	22.9696548876163	30.4257080825086	16.2182524093175	17.4031529463964	48.6614130508444	22.0439680168024	20.6015342499071	4.98397852094721	1.96103051245461	1.51104235509205	26.7098780111098	27.5584439022493	3.17510227357717	0.146834924516968	15.1451492672327	3.5849532176688	0.707565536098636	0	0.083333333333333	34	4	9	0	0	0	2	3	5	9	4	10	7	0	0	0	5	3.7729	130.1255	5.28819277095881
CHEMBL3809443	O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2cc(F)ccc12	13.2309438949044	-0.671234935332156	13.2309438949044	0.240365035030439	0.381696514946967	349.365	333.237	349.122654972	130	0	0.29198657766538	-0.360888900697559	0.360888900697559	0.29198657766538	0.961538461538462	1.76923076923077	2.65384615384615	19.1421453469589	10.0864562393551	2.19433983146694	-2.03705975554787	2.19973487846222	-2.32020838920768	6.44481251334982	-0.116473403284765	1.43248651528025	1126.45904676483	18.0956473593183	13.8048270390167	13.8048270390167	12.6310302931352	8.27442198743649	8.27442198743649	6.08677830607665	6.08677830607665	4.44946331795859	4.44946331795859	3.1380303098647	3.1380303098647	-3.41	1533208.13299981	16.0798111485702	6.47769781291416	2.85705681629959	147.768357475268	15.2847456459007	5.8172208410459	0	0	11.6904246757164	0	9.58907436814364	4.39041504767482	0	0	18.1991012053848	36.2497413884695	40.7442934133009	5.563451491697	13.9794894158185	33.4962745398786	0	15.2847456459007	0	6.42082162292601	6.54475640591258	71.8023804468973	0	0	5.31678860400633	4.39041504767482	0	0	28.2031381235234	11.2153588069978	5.8172208410459	15.9214401674658	54.8582566224574	0	21.8058498641621	0	77.75	17.5076455167623	13.9794894158185	0	5.563451491697	23.8685029609196	16.4663764237781	24.3959447769979	0	30.4623118454595	15.2847456459007	0	13.2309438949044	0	30.5652595454297	4.29361820387323	2.84387308996884	-1.70983266984564	11.9665426626549	3.95899557325812	0.350599699756446	0	0.1	26	3	5	0	0	0	2	2	4	2	3	6	5	0	0	0	4	3.3299	97.5996	4.61888491929015
CHEMBL70704	O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12	12.3862833138816	-0.579079323087258	12.3862833138816	0.402957627623032	0.387837998810695	331.375	314.239	331.132076784	124	0	0.29198657754963	-0.360888900697559	0.360888900697559	0.29198657754963	0.84	1.48	2.28	16.1817049926537	10.0884749273248	2.18924472226468	-2.03623607304546	2.18820460359362	-2.32016802898284	6.44478131179418	-0.116473017693844	1.42607702525081	1074.63751727803	17.2254038713152	13.5042128351971	13.5042128351971	12.2371834430179	8.17475614840891	8.17475614840891	5.94245636133633	5.94245636133633	4.39491335524336	4.39491335524336	3.11112227357157	3.11112227357157	-3.34	1094388.48679893	15.203127655334	6.27963883364071	2.80300082184022	143.602822072342	15.2847456459007	0	0	0	11.6904246757164	0	9.58907436814364	0	0	0	36.3982024107697	24.1170072515462	40.7442934133009	5.563451491697	9.58907436814364	33.4962745398786	0	15.2847456459007	0	6.42082162292601	6.54475640591258	72.0515266743131	0	0	5.31678860400633	0	0	0	28.2031381235234	11.2153588069978	0	15.9214401674658	60.924623690919	0	21.8058498641621	0	77.75	11.6904246757164	9.58907436814364	0	0	18.5290295205356	27.3693013558591	0	6.19684357161308	54.727780119306	15.2847456459007	0	0	0	30.8064746745889	4.62397163546063	3.43682917798486	-1.09632314499874	15.454993791591	4.19590272528765	0.411484473418997	0	0.1	25	3	5	0	0	0	2	2	4	2	3	5	5	0	0	0	4	3.1908	97.6416	4.41510365586255
CHEMBL2158750	O=C(NCc1ccccc1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1	12.498931477815	-0.274682363423865	12.498931477815	0.274123143806065	0.266245678367939	489	467.832	488.107374592	170	0	0.269782032166068	-0.457158524553037	0.457158524553037	0.269782032166068	0.852941176470588	1.58823529411765	2.38235294117647	35.4956923627269	10.1949603840277	2.09302970217696	-2.1227830654013	2.24477598046833	-2.23214214375247	7.8039037423771	0.094529548261154	1.3600261481313	1283.49619834719	23.7525016088107	17.9946340281213	19.5670595550675	16.5468465311072	10.4471680358486	11.2333807993217	7.26097127228748	8.10565534322332	4.68963128023242	5.14573174080384	3.06766599375012	3.42935641181537	-3.94	55865724.3945451	23.2260040645453	11.2690827656137	6.77752045683017	207.503860416287	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	0	9.77851570501903	0	0	0	47.9991423010022	60.245894413975	41.2717399775573	0	9.53140013787187	46.2132024967226	0	10.3007671249535	0	6.54475640591258	10.6335772080127	113.472362398824	0	11.4990236665678	20.687228765819	11.3747725493671	11.4990236665678	23.8188133332792	16.0035951350235	6.54475640591258	0	16.0519166706173	97.1923495985372	5.02263331374133	0	0	75.28	0	4.79453718407182	0	11.6011077242	28.1788502709465	16.9382240410641	0	30.4623118454595	66.7300377530777	20.9343443329662	28.5556762870793	5.94730806701315	11.2947912845195	16.6563370042833	10.1730524393859	2.85657128947524	0.80866351142398	27.5786071619966	1.54169391663665	0.420753103043386	0	0.038461538461539	34	3	6	0	0	0	3	1	4	4	3	8	7	0	0	0	4	6.2662	139.6606	4.80134291304558
CHEMBL2158767	O=C(NCc1ccccc1)c1cc(Oc2cccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c2)ccn1	12.5104827134065	-4.75842952720908	12.5104827134065	0.212722852718769	0.220614230993114	538.551	517.383	538.128646192	194	0	0.572596317337382	-0.457158524553037	0.572596317337382	0.457158524553037	0.81578947368421	1.52631578947368	2.26315789473684	32.0920479719633	10.1949590187937	2.30482305536326	-2.13113021306205	2.25759506521874	-2.23214525384971	7.80390408521821	-0.274191012784427	1.32759260879306	1400.85060831158	26.9596083899972	19.6588112646037	20.4753078455314	18.2312979429747	11.2333807993217	11.6416290897856	7.82625845429182	8.23450674475568	4.93330452871996	5.13742867395189	3.27438529935941	3.51008755975493	-4.64	266026914.963871	26.423802749912	12.0645350879747	8.2033606265575	221.175687742087	25.4240917196191	22.9424634947002	5.11243688472476	0	5.90717972935151	6.36235885903038	9.77851570501903	0	0	13.1712451430245	36.3982024107697	60.245894413975	36.249106663816	0	27.4395082346964	34.6122626064901	0	10.3007671249535	0	12.907115264943	10.6335772080127	108.449729085083	0	17.2485354998517	25.4240917196191	24.5460176923916	17.2485354998517	12.2178734430467	22.3659539940538	6.54475640591258	0	16.0519166706173	97.1923495985372	0	0	0	84.51	6.36235885903038	17.9657823270963	0	22.4630564422086	29.4185526218475	5.563451491697	30.4623118454595	36.3982024107697	30.331835342308	25.6712072867662	16.9547363968467	46.6792650056445	5.29039634369392	16.6300344596781	8.90755079383771	2.25777146476508	0.237075715906569	24.8133647246311	-3.27337361071394	0.374581769223673	0	0.074074074074074	38	3	7	0	0	0	3	1	4	5	3	11	8	0	0	0	4	6.5114	141.3336	5.16749108729376
CHEMBL2158759	O=C(NCc1ccccc1)c1cc(Oc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)ccn1	12.9374033564344	-4.45059488013338	12.9374033564344	0.109036114490435	0.236654219002147	522.552	501.384	522.133731572	188	0	0.415985514523674	-0.457158524553037	0.457158524553037	0.415985514523674	0.837837837837838	1.51351351351351	2.24324324324324	32.0920478952379	10.1697934539541	2.299572546937	-2.13501115571166	2.30551012761702	-2.23214917814171	7.8039042698069	-0.137097862964645	1.36525731017172	1397.80225945369	26.2525016088107	19.2505629741398	20.0670595550675	17.7581713965124	11.0751325088578	11.4833807993217	7.83264190938288	8.24089019984674	5.03530752521407	5.23943167044601	3.30772190385302	3.54342416424854	-4.44	174301858.336839	25.6469001329839	11.5300068098061	7.5192430141227	216.06214251258	20.687228765819	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	42.4645694792313	54.1795273455134	36.249106663816	5.563451491697	22.7026452808963	34.6122626064901	0	10.3007671249535	0	12.7210549233561	10.6335772080127	114.01318057678	0	11.4990236665678	20.687228765819	24.5460176923916	11.4990236665678	12.2178734430467	16.0035951350235	12.7210549233561	0	21.6153681623143	97.1923495985372	0	0	0	75.28	11.7397500091405	17.9657823270963	0	22.4009308836083	23.7311663471639	17.6961856286202	24.3959447769979	30.331835342308	30.331835342308	20.9343443329662	16.9547363968467	44.6891855171959	5.23660805214274	16.6123440661154	8.58878751350403	1.14797813337458	0.51956186710965	24.2279808922759	-2.97542001051944	0.369640635467999	0	0.074074074074074	37	3	6	0	0	0	3	1	4	4	3	10	7	0	0	0	4	6.6316	139.6526	4.95860731484178
CHEMBL3905838	O=C(NN1C(=O)CSC1c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1	13.4213010204082	-0.415607993197279	13.4213010204082	0.135501663373237	0.378263798693403	464.55	444.39	464.13069688	166	0	0.288044164588507	-0.352725016247469	0.352725016247469	0.288044164588507	0.941176470588235	1.64705882352941	2.44117647058824	32.1666495990349	10.0647134019675	2.34421987381913	-2.2409937279934	2.37315241935655	-2.44370451061842	8.00122180361806	-0.129948448100237	1.43398060858992	1532.43441872027	23.0703388540064	18.0638831506121	18.8803797315398	16.6866731858011	10.9535480348145	12.0023028247952	8.09398853818006	9.16251777718161	5.9508242379377	7.16316338249616	4.34261579957268	5.45107653854096	-4.1	142820444.348824	20.5029342944639	8.35163553743861	3.50449311815526	199.517652400613	4.98397852094721	11.0678008078172	0	0	11.814359458703	0	15.014865765254	9.99289104490174	0	11.7618849493911	78.8627718900009	17.6961856286202	21.8526006382428	16.9634823192115	9.58907436814364	45.3820942722562	0	20.4026609629593	0	5.37387281296874	5.75285360674679	102.25288551347	0	11.2573794865455	5.42579139711039	0	0	11.7618849493911	32.5440826312987	4.79453718407182	0	21.425789483586	90.9955060269242	0	33.0632293507076	0	78.09	5.90717972935151	9.58907436814364	0	16.9749805371687	11.4467816015953	32.9327528475561	16.7707974733456	6.06636706846161	84.9291389584626	10.4097699180576	4.98397852094721	0	1.490929165131	34.2463994713515	3.07548658287159	7.49915577904436	-0.241567940970899	29.2629302759058	0	0	0	0.074074074074074	34	2	6	0	1	1	3	2	5	4	2	7	4	0	1	1	6	5.30210000000001	134.9889	5.14086170270547
CHEMBL1093310	O=C(NNC(=O)C1CC1c1ccc(OCC(F)(F)F)cc1)c1ccncc1	12.1342263480824	-4.3898369795135	12.1342263480824	0.042135705362392	0.782952000828137	379.338	363.21	379.114376032	142	0	0.422066378358512	-0.484131916817044	0.484131916817044	0.422066378358512	1.07407407407407	1.74074074074074	2.37037037037037	19.4133273551378	10.0951800353979	2.43675105348548	-2.09555053576548	2.47247332578985	-2.42148021152246	5.95303792460371	-0.15302465589502	1.47065004853801	810.096715331524	19.440946820939	13.9935681401886	13.9935681401886	12.8323184574084	8.13050977424494	8.13050977424494	6.10084035589959	6.10084035589959	4.07970125482963	4.07970125482963	2.61609479941808	2.61609479941808	-3.1	1771985.16496229	18.6839775793444	7.64619363552189	5.19037831891699	152.259964979579	4.73686295380005	5.74951183328391	6.60688196451292	5.90717972935151	5.90717972935151	6.17629851744348	25.4246356833116	0	13.1712451430245	0	12.1327341369232	42.1676474346308	23.8750446810845	0	27.4971824649682	11.814359458703	0	15.835561315168	5.91790604616139	18.5150261865309	6.60688196451292	59.9187925373898	0	5.74951183328391	15.5884457480208	13.1712451430245	5.74951183328391	0	29.5815184616066	4.79453718407182	5.91790604616139	28.2601678365532	48.7918895539958	0	0	0	80.32	18.6903602113079	22.7603195111681	0	23.4925036549582	11.984273114623	5.563451491697	36.6591554170726	12.1327341369232	0	20.572424268968	0	41.0532871438788	0	27.7848938665666	0	5.91791837448774	-0.999594309115778	9.19961692857068	-0.856896801145194	-1.34922520324286	0	0.277777777777778	27	2	6	1	0	1	1	1	2	4	2	9	5	1	0	1	3	2.5874	88.6859	4.35654732351381
CHEMBL1089779	O=C(NNc1nncc2ccccc12)C1CC1c1ccc(OC(F)(F)F)cc1	12.3577851892976	-4.72252866663	12.3577851892976	0.041353300579492	0.650961370974553	388.349	373.229	388.11471038	144	0	0.572596300590097	-0.405799691820519	0.572596300590097	0.405799691820519	1.10714285714286	1.85714285714286	2.60714285714286	19.4224466250588	10.0954157423499	2.43735182860448	-2.09995678332392	2.47446102018238	-2.31251832904982	5.91812675075206	-0.274197581343502	1.35529712180973	1002.73141345478	19.7254038713152	14.4027769332278	14.4027769332278	13.4047981024798	8.52569762498782	8.52569762498782	6.46020432577941	6.46020432577941	4.54360850779733	4.54360850779733	3.10359694234491	3.10359694234491	-3.36	3834435.34713183	18.0243482777325	6.98841803076736	3.97574451259719	157.238324731828	4.73686295380005	5.74951183328391	5.81786277783503	5.90717972935151	0	6.36235885903038	15.6461199782926	0	5.09868180830104	18.2699269513255	36.3982024107697	30.0349132977076	16.690354475091	6.19684357161308	22.7026452808963	22.4974909361161	0	15.6231550137125	5.91790604616139	18.7010865281178	5.42579139711039	60.291231611003	0	5.74951183328391	15.5884457480208	18.9891079208595	5.74951183328391	0	22.466902204984	4.79453718407182	5.91790604616139	17.9021791607844	54.727780119306	0	10.7724484289296	0	76.14	6.36235885903038	17.9657823270963	0	23.4925036549582	12.238684400761	16.3358999206266	12.1327341369232	18.3295777085363	24.2654682738464	25.7858093646229	0	40.4855419020964	0	12.3577851892976	9.59772465731001	6.21914692321935	-0.354711658878377	13.0840835154435	-2.47290386182186	0	0	0.210526315789474	28	2	6	1	0	1	2	1	3	5	2	9	5	1	0	1	4	3.7752	95.2764	4.03621217265444
CHEMBL1093932	O=C(NNc1nncc2ccccc12)C1CC1c1ccc(OCC(F)(F)F)cc1	12.4067659055511	-4.37519459243203	12.4067659055511	0.020433161690602	0.613409437392433	402.376	385.24	402.130360444	150	0	0.422066378358512	-0.484131916817044	0.484131916817044	0.422066378358512	1.13793103448276	1.89655172413793	2.6551724137931	19.4133284160335	10.0951662662368	2.43620772613296	-2.10123855117278	2.47359059536584	-2.31250706588886	5.91813604789043	-0.153023392419181	1.32260884719634	1018.910088051	20.4325106525018	15.1098837144143	15.1098837144143	13.9047981024798	8.96380200494397	8.96380200494397	6.81625422568375	6.81625422568375	4.71252873312037	4.71252873312037	3.16331502668149	3.16331502668149	-3.36	6470971.94186051	18.9781292718704	7.57358067366213	4.55786846019531	163.603266846225	4.73686295380005	5.74951183328391	12.4247447423479	5.90717972935151	0	6.17629851744348	15.6461199782926	0	18.2699269513255	5.09868180830104	36.3982024107697	30.0349132977076	16.690354475091	6.19684357161308	22.7026452808963	22.4974909361161	0	15.6231550137125	5.91790604616139	18.5150261865309	12.0326733616233	60.291231611003	0	5.74951183328391	15.5884457480208	18.9891079208595	5.74951183328391	0	28.88772382791	4.79453718407182	5.91790604616139	17.9021791607844	54.727780119306	0	10.7724484289296	0	76.14	12.7831804819564	17.9657823270963	0	23.4925036549582	12.238684400761	16.3358999206266	12.1327341369232	18.3295777085363	24.2654682738464	21.0489464108228	4.73686295380005	41.2854697234117	0	12.4067659055511	9.65355599617362	6.3647615008107	0.227146914753388	13.8795930810958	-2.07080153776539	-1.32982491736421	0	0.25	29	2	6	1	0	1	2	1	3	5	2	9	6	1	0	1	4	3.8177	100.1434	4.17392519729917
CHEMBL3961053	O=C(NO)C1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1	11.6572012099617	-0.299849849675718	11.6572012099617	0.134955128084393	0.247542336399811	545.64	510.36	545.26381922	210	0	0.246038244203341	-0.491879549602643	0.491879549602643	0.246038244203341	1.075	1.9	2.725	16.489917823387	9.9619240854045	2.24114836766927	-2.30228813291178	2.26758671333501	-2.40685684437033	5.77009234304155	-0.134424724905684	1.27416442417725	1309.15186752915	27.5724925651196	22.4211185859963	22.4211185859963	19.674167731045	13.5964512978923	13.5964512978923	9.8554591877398	9.8554591877398	7.04970932177689	7.04970932177689	4.85261914199564	4.85261914199564	-3.83	1506122051.24068	27.7261508597175	13.9940897448869	7.63542066073823	233.502799833486	19.5273774654065	12.3563937977968	0	11.855519010338	0	0	14.9016999396996	15.4480536400156	0	0	30.3511414190526	61.8264428916822	35.4737952817646	32.1214558529001	24.2123790702493	17.5429052850216	0	20.3479633708661	5.91790604616139	26.0554071748779	44.7717037152828	78.0067233163677	0	17.0068913198294	15.5337481559276	11.6357255556701	5.74951183328391	0	65.4372146381502	27.4820270206978	5.91790604616139	23.968546229246	66.8798203329737	0	11.2573794865455	0	118.07	0	4.79453718407182	0	11.8250857755129	38.9827491035511	66.2970930414967	0	11.6769401697343	54.616609692899	21.2670439242656	24.4018204071246	17.9134551627343	0	23.0725481353533	12.1795706921495	6.42442145202256	0.824747843122336	15.9488381097189	7.11473794762333	4.68834732394254	0	0.366666666666667	40	3	10	0	2	2	2	1	3	9	3	10	5	0	1	1	5	4.0864	150.2329	5.5543957967264
CHEMBL512179	O=C(NO)c1ccc(/C=C/c2ccc(O)cc2)o1	11.0317506673621	-0.69510793966602	11.0317506673621	0.030422335600908	0.571884249095475	245.234	234.146	245.068807832	92	0	0.309821111004281	-0.507966250779788	0.507966250779788	0.309821111004281	1.11111111111111	1.83333333333333	2.5	16.4722360081697	10.1707630819317	2.07503127269989	-1.93477995057502	2.14175791631911	-2.17020738878029	5.90390958847557	0.067549967087608	2.11313149484182	568.932109547736	12.9578191578136	9.32972592544465	9.32972592544465	8.68587184800163	5.20232044128759	5.20232044128759	3.56780820364336	3.56780820364336	2.28525748827107	2.28525748827107	1.38332920356767	1.38332920356767	-2.53	17895.1986954265	11.94098568205	5.19993096268991	2.77576812193042	102.941940188165	9.52367833189405	11.5097592521583	5.76024741887444	0	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	18.2087542437571	35.9049398723773	0	0	19.5254685407432	18.0592199430193	0	5.4800965981212	0	0	0	53.4821487402155	0	5.74951183328391	5.4800965981212	0	5.74951183328391	0	16.2209601489695	0	0	21.8784835135177	40.815353347823	0	12.1520402136678	0	82.7	5.90717972935151	4.79453718407182	0	11.5097592521583	5.76024741887444	5.563451491697	11.5464636665828	42.4838755559758	0	0	14.7309313566713	5.17354316263543	0	11.0317506673621	17.5528968700785	2.37649442615532	0.023950260047394	9.71692111409915	3.4577768329554	0	0	0	18	3	5	0	0	0	1	1	2	4	3	5	3	0	0	0	2	2.2746	64.9955	4.66194212458024
CHEMBL472345	O=C(NO)c1ccc(/C=C/c2ccc3c(c2)OCO3)o1	11.1195651760857	-0.687287479168792	11.1195651760857	0.039663590744941	0.66211778843355	273.244	262.156	273.063722452	102	0	0.309821111004282	-0.453595077629941	0.453595077629941	0.309821111004282	1.15	2	2.85	16.6967669472576	10.1561079158374	2.12136647602944	-1.96735458804639	2.32484352487855	-2.17020767881716	5.90408049879357	0.067549410825634	1.76677548775284	673.95382854442	13.9493829893763	10.3287654228693	10.3287654228693	9.75835149307306	5.88097886985777	5.88097886985777	4.08897468620844	4.08897468620844	2.78879500182915	2.78879500182915	1.81469444484625	1.81469444484625	-2.73	73477.0355922117	12.3113028309638	5.10147016571844	2.36369737081255	113.73390785585	13.8908768446534	5.76024741887444	17.2592710854423	6.79294230609983	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	12.1423871752955	35.9049398723773	0	0	23.8926670535026	18.0592199430193	0	5.4800965981212	0	0	6.79294230609983	47.4157816717539	0	11.4990236665678	14.9538225057213	0	11.4990236665678	0	17.9073750602286	0	0	21.8784835135177	34.7489862793614	0	12.1520402136678	0	80.93	5.90717972935151	4.79453718407182	0	12.5531897249743	11.5097592521583	11.3129633249809	11.5464636665828	12.1423871752955	24.2751213122187	0	19.0981298694307	15.7422320759604	0	11.1195651760857	8.49167123720723	2.42498922260466	1.27854350230297	8.67173935313591	3.53483465608466	0.236424776618437	0	0.071428571428572	20	2	6	0	1	1	1	1	2	5	2	6	3	0	0	0	3	2.2977	69.4537	4.33790355458208
CHEMBL447964	O=C(NO)c1ccc(/C=C/c2cccc(Cl)c2Cl)o1	11.0822639653249	-0.70792781207133	11.0822639653249	0.013278726099494	0.667487634031883	298.125	289.053	296.995948508	98	0	0.309821111004357	-0.451488187144333	0.451488187144333	0.309821111004357	1.21052631578947	2	2.73684210526316	35.4982617086154	10.173641805112	2.08114653667253	-1.98767831040078	2.26591464363976	-2.17020932088434	6.42473907972099	0.067550436962225	2.20829950255072	634.568608922677	13.8280626458167	9.56109100677352	11.0729488988104	9.11339220293019	5.27932784735721	6.03525679337567	3.61932107205988	4.40448567180971	2.36074313594308	3.19426353293341	1.44064764266066	1.8114781210286	-1.75	26847.3436792301	13.6763464064552	5.92748259974512	3.17266089778259	118.754238889733	4.41715093705335	5.76024741887444	5.76024741887444	0	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	35.3346139173882	35.9145929107496	0	10.0452666274827	14.4189411459025	41.2610997234843	0	5.4800965981212	0	0	0	57.4610482992366	0	0	5.4800965981212	0	0	23.201879780465	11.1144327541288	0	0	21.8784835135177	34.7489862793614	10.0452666274827	12.1520402136678	0	62.47	5.90717972935151	4.79453718407182	0	5.76024741887444	15.8055140463571	5.563451491697	11.5464636665828	36.4175084875142	0	0	32.8262837422957	5.19324074074074	11.9166594952566	11.0822639653249	9.36903126251521	2.22455529579447	-0.241276699980403	8.31725842964044	3.36048973293021	0	0	0	19	2	4	0	0	0	1	1	2	3	2	6	3	0	0	0	2	3.8758	73.3507	4.40616033891873
CHEMBL505199	O=C(NO)c1ccc(/C=C/c2ccccc2)o1	11.0220514019811	-0.662628600823045	11.0220514019811	0.069640442596792	0.62768365054956	229.235	218.147	229.073893212	86	0	0.309821111004281	-0.451488194286722	0.451488194286722	0.309821111004281	1.11764705882353	1.88235294117647	2.58823529411765	16.4722057707568	10.1813706427419	2.07434405989205	-1.91860677159301	2.11523850631519	-2.17020728291863	5.90385830090901	0.067550527689996	2.1182881124702	528.607420243775	12.0875756698105	8.95986259913432	8.95986259913432	8.29202499788427	5.06803004101465	5.06803004101465	3.38695958308583	3.38695958308583	2.19174184532664	2.19174184532664	1.3620462774106	1.3620462774106	-2.33	12587.7995948305	11.1642396402509	5.13618657180861	2.82526044584034	98.1477064359692	4.41715093705335	5.76024741887444	5.76024741887444	0	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	36.4078554491419	23.7722057354541	0	0	14.4189411459025	18.0592199430193	0	5.4800965981212	0	0	0	59.5485158086771	0	0	5.4800965981212	0	0	0	11.1144327541288	0	0	21.8784835135177	46.8817204162846	0	12.1520402136678	0	62.47	5.90717972935151	4.79453718407182	0	5.76024741887444	5.76024741887444	5.563451491697	11.5464636665828	12.1423871752955	36.4078554491419	0	9.62440396183064	5.19919902683296	0	11.0220514019811	8.42782037200147	2.55054516077424	-0.044420508944318	12.8835432094861	3.62792800453515	0	0	0	17	2	4	0	0	0	1	1	2	3	2	4	3	0	0	0	2	2.569	63.3307	4.3936186348894
CHEMBL472532	O=C(NO)c1ccc(/C=C/c2ccccc2O)o1	11.0361666283185	-0.710918209876543	11.0361666283185	0.008734830351894	0.571884249095475	245.234	234.146	245.068807832	92	0	0.309821111004483	-0.507334530970275	0.507334530970275	0.309821111004483	1.16666666666667	1.94444444444444	2.66666666666667	16.4722382855184	10.1581680963322	2.07740080859571	-1.95871153067001	2.18854591323609	-2.17020813783679	5.9042131042732	0.06754984197444	2.17023366836519	586.182109547736	12.9578191578136	9.32972592544465	9.32972592544465	8.70270860040723	5.2083035054313	5.2083035054313	3.53509170566341	3.53509170566341	2.31603226554602	2.31603226554602	1.41991649609306	1.41991649609306	-2.53	18172.5468250676	11.94098568205	5.19993096268991	2.58419670494111	102.941940188165	9.52367833189405	11.5097592521583	5.76024741887444	0	0	5.90717972935151	10.0017902088491	5.4800965981212	0	0	18.1991012053848	30.3511414190526	5.563451491697	0	19.5254685407432	18.0592199430193	0	5.4800965981212	0	0	0	53.4821487402155	0	5.74951183328391	5.4800965981212	0	5.74951183328391	0	16.2209601489695	0	0	21.8784835135177	40.815353347823	0	12.1520402136678	0	82.7	5.90717972935151	9.90106457891253	0	11.5097592521583	11.3236989105714	0	11.5464636665828	42.4838755559758	0	0	9.62440396183064	5.15743787792895	0	11.0361666283185	17.9721426719091	2.12151223896354	-0.09988347190728	9.87015901321502	3.27579837490552	0	0	0	18	3	5	0	0	0	1	1	2	4	3	5	3	0	0	0	2	2.2746	64.9955	4.0395292224657
CHEMBL4169910	O=C(NO)c1ccc(CNC2CC2c2ccccc2)cc1	11.223960367582	-0.485329880564854	11.223960367582	0.453550023659602	0.582911062562912	282.343	264.199	282.136827816	108	0	0.274133681190963	-0.309292794726871	0.309292794726871	0.274133681190963	1.0952380952381	1.80952380952381	2.47619047619048	16.4669942201396	10.1106463124317	2.36940441971459	-2.05632280617609	2.40171280592826	-2.19119710847273	5.92777619254186	0.070609065429162	1.51503027556277	610.447051531336	14.6564897705629	11.6205284094228	11.6205284094228	10.2751882454787	7.09406871518802	7.09406871518802	5.37812381720087	5.37812381720087	3.9042095879802	3.9042095879802	2.57669063662042	2.57669063662042	-2.17	153048.614198604	13.7966760315832	6.07617523586362	3.29389488022734	123.316895462949	5.31678860400633	0	0	0	5.90717972935151	0	10.0017902088491	5.4800965981212	0	0	42.4645694792313	29.6804587432432	24.0679547729189	0	10.0017902088491	5.90717972935151	0	10.7968852021275	0	24.9253249041479	0	71.2876580912455	0	0	10.7968852021275	0	0	0	17.1562735832768	6.54475640591258	0	33.8236193282502	54.5973036161545	0	0	0	61.36	5.90717972935151	4.79453718407182	0	0	17.5231983670063	12.1082078976096	11.984273114623	17.6128307350444	18.1991012053848	29.5822568778528	5.20725302477729	0	0	11.223960367582	12.1016407722314	4.60535215056149	0.13100336748286	18.3090358886736	1.17561034462505	0.786730442176871	0	0.235294117647059	21	3	4	1	0	1	2	0	2	3	3	4	5	1	0	1	3	2.4513	80.1224	4.70421305974839
CHEMBL3613304	O=C(NO)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1	13.194421978668	-0.88629524649366	13.194421978668	0.228595108086867	0.204718200945996	476.92	455.752	476.125132832	172	0	0.274135916935035	-0.360888472856435	0.360888472856435	0.274135916935035	0.882352941176471	1.52941176470588	2.23529411764706	35.4956920897101	10.0318925349706	2.23418908689964	-2.18619884512174	2.20105406033058	-2.44837592663428	6.30225860136426	-0.117507109173919	1.56470606753164	1333.30673099015	24.0787750224437	17.8399334897421	18.5958624357605	16.4398920434251	10.4115483686682	10.7895128416775	7.60409064816452	8.04052642863651	5.34335391476484	5.59533023010432	3.57138784789542	3.69737600556517	-4.14	60553821.8286515	23.0328319371842	10.2012638950141	5.25258751941249	199.446818385869	15.6175557289599	6.04184082914796	0	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	29.8000410956173	60.1607551078515	45.357512698439	0	19.5908645769928	45.9127902850517	0	15.7808637230747	0	12.462662452074	5.31678860400633	100.706236181985	0	0	16.1136738061339	5.68738627468356	0	11.6009398902325	33.954611562927	11.2153588069978	0	26.2794288432346	78.9932483931524	5.02263331374133	10.9029249320811	0	123.32	23.7633800172025	14.3836115522155	0	11.984273114623	16.2734710801219	16.4663764237781	24.2654682738464	29.7455648719676	30.4623118454595	15.6175557289599	16.8081929150098	0	5.91487552803018	40.7405568611106	15.7913318077282	4.3991861510083	-1.49639450759399	19.1902581058283	2.07129716499955	0	0	0.08	34	5	8	0	0	0	3	1	4	4	5	9	7	0	0	0	4	3.9201	129.0333	6.13076828026902
CHEMBL3613298	O=C(NO)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccco2)cc1	13.069077223482	-0.896089747627447	13.069077223482	0.098236551624449	0.22594609708552	432.436	412.276	432.14336974	162	0	0.287136246980143	-0.459205012230992	0.459205012230992	0.287136246980143	0.96875	1.75	2.46875	16.4671008176962	10.0364371383115	2.24182240353643	-2.17846881478532	2.19880143879964	-2.44756092754454	6.00819845716079	-0.117513020385973	1.55163774351861	1245.14118041103	22.5014247532541	16.7928670380071	16.7928670380071	15.5460451933078	9.79636713400664	9.79636713400664	7.0744990435271	7.0744990435271	4.98191110719	4.98191110719	3.36567880063008	3.36567880063008	-4.37	28966537.0178914	20.8847472710686	9.1896284552518	4.52311512173362	181.937881423064	20.0347066660132	6.04184082914796	5.76024741887444	5.90717972935151	11.814359458703	0	19.5908645769928	5.4800965981212	0	0	18.1991012053848	48.0280209709283	34.7714278930007	6.26316299563906	24.0080155140461	34.3118503948191	0	15.7808637230747	0	12.462662452074	5.31678860400633	90.0108276541367	0	0	16.1136738061339	5.68738627468356	0	0	33.954611562927	11.2153588069978	0	26.4762247704121	77.5408281889216	0	10.9029249320811	0	136.46	23.7633800172025	14.3836115522155	0	17.7445205334975	5.68738627468356	16.4663764237781	36.5949983379471	11.5464636665828	30.4623118454595	15.6175557289599	9.62440396183064	5.13765891183096	0	40.2562755768506	15.1454299725172	4.00656980757661	-1.50796419739615	15.8575377812926	3.4378254806615	0	0	0.086956521739131	32	5	9	0	0	0	2	2	4	5	5	9	7	0	0	0	4	2.8597	116.2893	5.47625353318843
CHEMBL3915689	O=C(NO)c1ccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1	11.4843616369109	-0.555913526283149	11.4843616369109	0.350521633766132	0.111619748893474	553.619	522.371	553.232519092	210	0	0.274135913692104	-0.491379286429624	0.491379286429624	0.274135913692104	0.975609756097561	1.80487804878049	2.63414634146341	16.4897395227221	10.088068814134	2.09607256980812	-2.14920851921367	2.2646134844634	-2.18118654169956	5.93149942053805	0.070610560704756	1.27877755450768	1492.73611102046	28.2795993463061	22.377528673319	22.377528673319	20.174167731045	13.2175168799585	13.2175168799585	9.20854504659869	9.20854504659869	6.25345287590793	6.25345287590793	4.21823366908237	4.21823366908237	-4.77	2456057849.94199	27.7839222673703	14.0361251737525	7.88729326247647	237.5310431345	24.8441660694128	12.3563937977968	0	5.94833928098649	5.90717972935151	0	10.0017902088491	15.4480536400156	0	0	30.3511414190526	60.1607551078515	40.8067270019838	32.1214558529001	24.2123790702493	23.2302915597051	0	15.4480536400156	0	13.2137639290258	36.998979507464	107.835643081911	0	17.0068913198294	20.8505367599339	17.3231118303536	5.74951183328391	0	47.4477920954745	22.6874898366259	0	21.4848916591628	91.1452886068202	0	11.2573794865455	0	126.86	5.90717972935151	4.79453718407182	0	0	56.8404688344446	33.7590550193066	0	35.9424084435807	54.616609692899	21.6839227974215	24.4018204071246	17.7863820498863	0	20.6028503459284	15.3085364571799	7.38744183670951	0.639404721939656	22.5890684538265	5.63304140797886	2.71994139321759	0	0.193548387096774	41	4	10	0	1	1	3	1	4	9	4	10	6	0	0	0	5	5.10010000000001	155.3241	5.33913452199613
CHEMBL3924682	O=C(NO)c1ccc(OCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1	11.4639534736456	-0.583691304060926	11.4639534736456	0.288107059747469	0.129730469108807	554.603	524.363	554.21653468	210	0	0.274137925908943	-0.490045604553149	0.490045604553149	0.274137925908943	0.926829268292683	1.73170731707317	2.5609756097561	16.5271346684879	10.0880700616327	2.09829702766292	-2.14742585867552	2.26537832821178	-2.1789420999171	5.92896195922032	0.070600047710421	1.27877755450768	1492.44561696501	28.2795993463061	22.2857769637829	22.2857769637829	20.174167731045	13.1067627691919	13.1067627691919	9.07725718963209	9.07725718963209	6.14374482749729	6.14374482749729	4.13610045577791	4.13610045577791	-4.77	2456057849.94199	27.7839222673703	14.0361251737525	7.88729326247647	237.094726180399	24.2642404192065	24.7127875955936	0	5.94833928098649	5.90717972935151	0	10.0017902088491	15.4480536400156	0	0	30.3511414190526	60.1607551078515	28.5745843213876	32.1214558529001	28.9492420240493	17.5429052850216	0	15.4480536400156	0	13.2137639290258	31.744316462058	107.835643081911	0	22.7564031531133	20.2706111097276	11.6357255556701	11.4990236665678	0	47.5099176540749	22.6874898366259	0	21.4848916591628	91.1452886068202	0	11.2573794865455	0	124.06	5.90717972935151	4.79453718407182	0	6.60688196451292	56.0452242618159	28.071668744623	0	35.9424084435807	54.616609692899	16.3671341934152	29.1386833609247	23.4284945299	0	20.5659132570433	12.0236644417993	6.43708418305242	1.14086760812369	22.1487801914555	5.6078325007245	2.31402995456806	0	0.193548387096774	41	3	10	0	1	1	3	1	4	9	3	10	6	0	0	0	5	5.067	152.3294	5.79588001734408
CHEMBL2048753	O=C(NO)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1	12.6275472411187	-3.69417443520618	12.6275472411187	0.184886831275721	0.571198691245747	316.338	304.242	316.051777864	112	0	0.274157849540249	-0.288350206149572	0.288350206149572	0.274157849540249	1.04545454545455	1.77272727272727	2.45454545454545	32.233324887489	10.1402243602826	2.18459524786526	-2.07444761844341	2.22684966902742	-2.17996453166401	7.89718333569021	0.070625849057966	2.15252566559754	946.092717248913	15.7422762081898	11.3009230447516	12.1174196256794	10.5360419337406	6.40029423704306	7.8403575658437	4.6441749860166	6.4591048829769	3.31820064766834	5.02239747684963	2.23842278555866	3.61293566129819	-2.64	144997.185593934	14.3036939780331	5.28390611797745	2.25824068630653	126.174668307043	0	0	0	0	15.9304708827591	0	10.0017902088491	17.8702994906873	0	0	18.1991012053848	36.3982024107697	17.1465192777749	10.412184193134	18.419587193178	26.8333958148401	0	9.45250250635831	0	4.89548347551778	0	66.3575986794646	0	0	5.4800965981212	0	0	0	23.5046356466948	10.0232911534076	0	10.3579886757688	65.6896306632853	0	10.9029249320811	0	88.4	15.9304708827591	13.2123341684008	0	10.4589349672148	10.9029249320811	3.97240590823711	36.5286789139211	29.7455648719676	0	0	5.20725302477729	26.4200718065004	0	11.581027315279	9.22668931339788	2.24226687473148	-0.65225322523663	14.1882468781229	1.43812547241119	0	-3.69417443520618	0	22	2	6	0	0	0	2	1	3	5	2	7	3	0	0	0	3	1.9973	80.2165	5.13906337929991
CHEMBL2391405	O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Cl)cc1	12.6302717939027	-0.265625183715461	12.6302717939027	0.121751767485895	0.433996543601297	396.859	383.755	396.044774336	134	0	0.255177560901836	-0.506109816969316	0.506109816969316	0.255177560901836	1.11111111111111	1.85185185185185	2.55555555555556	35.4956920489894	10.0722991284972	2.15493152887135	-2.13111258035238	2.41156230901182	-2.11726328077747	7.98889740684676	0.102216385478543	1.75137899256309	1114.72989838999	18.8027541405049	13.8096045323331	15.3820300592793	13.1141935407296	7.96464058836984	9.15910164230679	5.6701582012833	7.13724286368165	3.93534059078404	5.10847591845847	2.65896305083058	3.57485711738248	-3.03	2409582.6961502	17.3871392182555	7.30062930638433	3.59996194803453	163.141102417164	10.423315998847	12.0768319080484	5.15643648182071	0	5.90717972935151	0	9.89321899237286	4.98397852094721	5.09868180830104	0	35.8664081640789	42.0937202916992	21.3585332343679	10.5828697502013	9.90106457891253	45.7298392725883	0	15.1813421375493	0	10.0519199573385	5.31678860400633	71.5107084963573	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	23.3628248396236	26.1950492617415	0	0	10.3579886757688	70.9765436482575	5.02263331374133	10.7724484289296	0	90.9	0	9.90106457891253	0	11.6566915626354	31.7116152519252	5.3862242144648	18.0892050241557	36.3982024107697	18.1991012053848	20.4981307415556	11.6009398902325	0	7.11109829995012	17.2473861714695	22.579499220911	1.07533247249517	-0.143873416229566	15.6824923614567	1.39250933439158	0	0	0	27	3	6	0	0	0	3	1	4	5	3	8	4	0	0	0	4	4.7204	105.5237	5.2580609222708
CHEMBL2391414	O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc([N+](=O)[O-])cc1	12.6733556941295	-0.52563725771511	12.6733556941295	0.065124892677202	0.258731174543779	407.411	394.307	407.068824896	144	0	0.268971537805243	-0.506109816969316	0.506109816969316	0.268971537805243	1.13793103448276	1.86206896551724	2.51724137931034	32.166599530193	10.0714652381712	2.16195031045736	-2.13057280208324	2.41173922019264	-2.11927017078862	7.98889735511052	-0.384440521164835	1.70858267001571	1209.49184684651	20.3801044096945	14.6953502357515	15.5118468166793	14.0248771432526	8.36441352128531	9.18091010221304	5.96724898587952	6.99789786780588	4.16924214229218	5.09040115462712	2.79222069513574	3.5821266040179	-3.92	5919627.94300535	18.4436252952492	7.60093855388446	3.7328334293174	167.490811912782	10.423315998847	12.0768319080484	5.15643648182071	0	11.5945660040351	0	20.0075372611384	4.98397852094721	5.09868180830104	0	24.2654682738464	29.9609861547759	28.4686340575498	15.506180799019	14.8243756277302	39.8162856570393	0	15.1813421375493	0	10.0519199573385	5.31678860400633	76.6023934513816	0	5.74951183328391	5.31678860400633	11.3747725493671	5.74951183328391	11.7618849493911	31.1183603105592	0	10.1143182687656	10.3579886757688	70.9765436482575	0	10.7724484289296	0	134.04	10.8304907781692	20.0153828476781	0	17.0003495996645	26.5117546609516	0	42.3546732980021	30.331835342308	0	20.4981307415556	0	0	1.17251426039756	27.455805029256	32.4544245427207	0.669757984714973	-0.35954539055955	14.0815410417997	1.35883586500383	0	0	0	29	3	9	0	0	0	3	1	4	7	3	10	5	0	0	0	4	3.9752	107.1681	4.27156504902575
CHEMBL2391413	O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccc(Cl)c1	12.6556358654573	-0.288001726925338	12.6556358654573	0.118291236247586	0.433996543601297	396.859	383.755	396.044774336	134	0	0.255229396747011	-0.506109816969316	0.506109816969316	0.255229396747011	1.11111111111111	1.92592592592593	2.66666666666667	35.4956920539541	10.0722588283843	2.15621436682259	-2.13160357613496	2.41169852477188	-2.11816607507879	7.98889743200247	0.102214855003794	1.76530713810817	1131.97989838999	18.8027541405049	13.8096045323331	15.3820300592793	13.1141935407296	7.96464058836984	9.15910164230679	5.67361252497725	7.1406971873756	3.91573643482354	5.07199254994622	2.68741856866625	3.66761232568761	-3.03	2378023.58292608	17.3871392182555	7.30062930638433	3.59996194803453	163.141102417164	10.423315998847	12.0768319080484	5.15643648182071	0	5.90717972935151	0	9.89321899237286	4.98397852094721	5.09868180830104	0	41.9327752325406	36.0273532232376	21.3585332343679	10.5828697502013	9.90106457891253	45.7298392725883	0	15.1813421375493	0	10.0519199573385	5.31678860400633	71.5107084963573	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	23.3628248396236	26.1950492617415	0	0	10.3579886757688	70.9765436482575	5.02263331374133	10.7724484289296	0	90.9	0	9.90106457891253	0	11.6566915626354	31.7116152519252	5.3862242144648	18.0892050241557	36.3982024107697	18.1991012053848	20.4981307415556	11.6009398902325	0	7.20340435389095	17.267408046688	22.4828026316246	1.02730053749895	-0.169710490677752	15.7421084094669	1.39113095595277	0	0	0	27	3	6	0	0	0	3	1	4	5	3	8	4	0	0	0	4	4.7204	105.5237	4.06747550294946
CHEMBL2391409	O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccc([N+](=O)[O-])c1	12.7142778407659	-0.556673127414123	12.7142778407659	0.051248077386245	0.258731174543779	407.411	394.307	407.068824896	144	0	0.269724942438213	-0.506109816969316	0.506109816969316	0.269724942438213	1.13793103448276	1.93103448275862	2.6551724137931	32.1665995301937	10.0710540742698	2.16817826624799	-2.1305928810229	2.41192931716477	-2.12196137799557	7.9888973729857	-0.384452036539899	1.74254712586341	1226.74184684651	20.3801044096945	14.6953502357515	15.5118468166793	14.0248771432526	8.36441352128531	9.18091010221304	5.97070330957347	7.00135219149983	4.14809171579435	5.06925072812929	2.81841314334573	3.60831905222788	-3.92	5891631.44506106	18.4436252952492	7.60093855388446	3.7328334293174	167.490811912782	10.423315998847	12.0768319080484	5.15643648182071	0	11.5945660040351	0	20.0075372611384	4.98397852094721	5.09868180830104	0	30.331835342308	23.8946190863143	28.4686340575498	15.506180799019	14.8243756277302	39.8162856570393	0	15.1813421375493	0	10.0519199573385	5.31678860400633	76.6023934513816	0	5.74951183328391	5.31678860400633	11.3747725493671	5.74951183328391	11.7618849493911	31.1183603105592	0	10.1143182687656	10.3579886757688	70.9765436482575	0	10.7724484289296	0	134.04	10.8304907781692	20.0153828476781	0	17.0003495996645	26.5117546609516	11.7618849493911	30.592788348611	30.331835342308	0	20.4981307415556	0	0	1.15936670742677	27.6278076745336	32.5442848620481	0.437493796186979	-0.448605501390945	14.1603834650167	1.35260232951205	0	0	0	29	3	9	0	0	0	3	1	4	7	3	10	5	0	0	0	4	3.9752	107.1681	4.57008630223625
CHEMBL2391406	O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccccc1[N+](=O)[O-]	12.782888951877	-0.621520245443856	12.782888951877	0.0330468946838	0.258731174543779	407.411	394.307	407.068824896	144	0	0.28165126781328	-0.506109816969315	0.506109816969315	0.28165126781328	1.13793103448276	1.86206896551724	2.58620689655172	32.1665995302113	10.0688659573479	2.20975802036961	-2.13117943525284	2.41298998424426	-2.13859181924025	7.98889749867948	-0.38464555772378	1.77956717002742	1226.74184684651	20.3801044096945	14.6953502357515	15.5118468166793	14.0417138956582	8.37039658542902	9.18689316635674	5.93752401997142	6.96817290189778	4.17430229508539	5.09546130742034	2.87772005970988	3.66762596859203	-3.92	5945315.70359784	18.4436252952492	7.60093855388446	3.60318608633477	167.490811912782	10.423315998847	17.6402833997454	5.15643648182071	0	11.5945660040351	0	20.0075372611384	4.98397852094721	5.09868180830104	0	36.3982024107697	23.8946190863143	16.8388154973912	15.506180799019	14.8243756277302	39.8162856570393	0	15.1813421375493	0	10.0519199573385	5.31678860400633	76.6023934513816	0	5.74951183328391	5.31678860400633	11.3747725493671	5.74951183328391	11.7618849493911	31.1183603105592	0	10.1143182687656	10.3579886757688	70.9765436482575	0	10.7724484289296	0	134.04	10.8304907781692	20.0153828476781	0	17.0003495996645	26.5117546609516	11.7618849493911	24.5264212801494	36.3982024107697	0	20.4981307415556	0	0	1.14213498362308	27.8887009093877	32.6796800156308	0.062039256154968	-0.588473350760056	14.3043603731328	1.34489114616401	0	0	0	29	3	9	0	0	0	3	1	4	7	3	10	5	0	0	0	4	3.9752	107.1681	4.27967528258256
CHEMBL2391419	O=C(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(Cl)cc1	12.8063312096086	-0.276431510875955	12.8063312096086	0.107749499912199	0.255957649642556	447.907	433.795	447.055673368	152	0	0.255177560876421	-0.50611078849821	0.50611078849821	0.255177560876421	1.03225806451613	1.80645161290323	2.61290322580645	35.4956922582432	10.0722778103807	2.16867787743122	-2.13719183637118	2.42609153906176	-2.1173436792139	7.99199380242507	0.102215632334367	1.57912771496426	1435.61296815106	21.3716682412572	15.8341683970227	17.4065939239689	15.097356788324	9.23512141046179	10.4295824643987	6.65949805720286	8.12658271960121	4.73062610201192	6.01659848200075	3.23578523377036	4.30560585682639	-3.62	21454249.0030012	19.3498297275812	7.89944424454713	3.66819455004374	185.073961361441	15.4072945197942	22.6194926043339	5.64717722076773	0	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	47.6282931134701	30.331835342308	21.3585332343679	16.9101898249659	9.90106457891253	56.8937172109723	0	19.9359140837888	0	9.92144345418702	5.31678860400633	77.8380285711219	0	5.74951183328391	5.31678860400633	5.68738627468356	5.74951183328391	23.3628248396236	30.9496212079811	0	0	10.3579886757688	77.1733872198706	5.02263331374133	21.9363263673136	0	103.79	0	9.90106457891253	0	11.6566915626354	42.7450166871577	5.3862242144648	18.0892050241557	42.7255224855342	18.1991012053848	25.2527026877952	11.6009398902325	0	7.18457046067503	28.9360935197117	16.3813083880425	2.26142664800753	-0.168682010963756	15.7165465996244	2.96651417268033	0	0	0	31	3	7	0	0	0	3	2	5	6	3	9	4	0	0	0	5	5.2686	120.8247	4.17763574755845
CHEMBL4170185	O=C(Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2cccnc2)c1	12.7893285957946	-0.357914270792087	12.7893285957946	0.357914270792087	0.326293196505862	572.069	541.829	571.2098655	210	0	0.32317878054451	-0.377775879315576	0.377775879315576	0.32317878054451	0.780487804878049	1.46341463414634	2.17073170731707	35.4956927064855	10.0742734385601	2.1991795211004	-2.30730621114266	2.30496766493589	-2.39084521686134	6.33073344424025	0.12105717041227	1.17464249558121	1455.96086549023	28.0200863223123	22.4238348016685	23.179763747687	20.1193261761786	13.5515248319818	13.929489304991	9.70302513687353	10.1102252636141	6.96513074419655	7.29471896523659	4.79322450844007	5.01988200495194	-4.25	3433814113.52696	26.9461346767543	12.5074830239928	6.56632653061225	242.845716896602	29.9071225773137	5.81786277783503	0	5.94833928098649	0	6.03111451233807	4.98397852094721	9.77851570501903	4.98397852094721	0	29.8000410956173	36.3982024107697	77.7268401735375	32.1214558529001	14.2682630916719	40.7730290107592	0	14.9519355628416	0	0	73.0399501514156	78.0799911415836	0	22.3842824699395	20.4333966697136	27.9355117922605	0	11.6009398902325	73.5896035568817	9.4737259076001	0	0	73.0573578278423	5.02263331374133	22.3842824699395	0	104.74	0	4.79453718407182	0	6.03111451233807	48.7732730021466	54.3811708714248	0	24.5264212801494	48.5309365476929	25.4173751906608	31.042622839727	11.0601560477298	6.38849050290034	31.1165952225264	6.35859108228617	4.69218817648122	1.58099796508534	18.403429417378	3.43764506635613	5.73968429703433	0	0.266666666666667	41	2	10	0	2	2	2	2	4	8	2	11	6	0	2	2	6	5.1762	160.8564	4.80994858224079
CHEMBL4162272	O=C(Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccncc2)c1	12.791674274807	-0.354634949804432	12.791674274807	0.354634949804432	0.326293196505862	572.069	541.829	571.2098655	210	0	0.32317878051882	-0.377775879315576	0.377775879315576	0.32317878051882	0.731707317073171	1.36585365853659	2.07317073170732	35.4956927064702	10.067140521914	2.19914167473098	-2.30730623653952	2.30619627273556	-2.39084521720944	6.33080499192598	0.1210571693181	1.17464249558121	1455.96086549023	28.0200863223123	22.4238348016685	23.179763747687	20.1193261761786	13.5515248319818	13.929489304991	9.69721346743673	10.1044135941773	6.98391435509309	7.31350257613314	4.80261631388835	5.02927381040021	-4.25	3433814113.52696	26.9461346767543	12.5074830239928	6.56632653061225	242.845716896602	29.9071225773137	5.81786277783503	0	5.94833928098649	0	6.03111451233807	4.98397852094721	9.77851570501903	4.98397852094721	0	23.7336740271557	48.0280209709283	72.1633886818405	32.1214558529001	14.2682630916719	40.7730290107592	0	14.9519355628416	0	0	73.0399501514156	78.0799911415836	0	22.3842824699395	20.4333966697136	27.9355117922605	0	11.6009398902325	73.5896035568817	9.4737259076001	0	0	73.0573578278423	5.02263331374133	22.3842824699395	0	104.74	0	4.79453718407182	0	6.03111451233807	48.7732730021466	54.3811708714248	0	24.5264212801494	48.5309365476929	25.4173751906608	31.042622839727	11.0606209003376	6.39586011741281	31.0188000495246	6.37794214678604	4.77387715461375	1.58189004986043	18.4170715325934	3.40968585060248	5.74202997604668	0	0.266666666666667	41	2	10	0	2	2	2	2	4	8	2	11	6	0	2	2	6	5.1762	160.8564	5.03245202378114
CHEMBL4166823	O=C(Nc1ccc(-c2ccnc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2cccnc2)c1	12.5853381592692	-0.352917673314915	12.5853381592692	0.352917673314915	0.395345329963779	486.963	463.779	486.157101656	176	0	0.32317878054451	-0.377773867229272	0.377773867229272	0.32317878054451	0.914285714285714	1.68571428571429	2.45714285714286	35.4956923786367	10.0743014382615	2.14371497207642	-2.26360240646926	2.29924339131018	-2.36879735859311	6.33070212274965	0.121733377732931	1.24488099024302	1311.24309391514	24.0369586591869	18.8172960601481	19.5732250061666	17.1529996809898	11.1973625237442	11.5753269967534	7.93410199603165	8.34130212277225	5.57209382945287	5.90168205049292	3.78898658395336	4.01564408046522	-4.01	142482098.740217	22.7659943007438	10.5016615481679	5.56274547025723	207.518400692834	20.2703498926632	0	0	5.94833928098649	0	6.03111451233807	4.98397852094721	14.7624942259662	0	0	29.8000410956173	42.4645694792313	64.7678038648638	18.9076919238743	9.53140013787187	34.9551662329242	0	14.9519355628416	0	0	41.8367636797141	84.2768347131967	0	22.3842824699395	15.5334869388631	22.1176490144254	0	11.6009398902325	47.2863268160307	4.73686295380005	0	0	79.2542013994553	5.02263331374133	22.3842824699395	0	92.27	0	4.79453718407182	0	6.03111451233807	35.5595090731208	35.4737952817646	0	30.7232648517624	48.5309365476929	25.5014439807576	21.3217813649798	5.40437869783821	6.3428817221695	27.9287892213519	6.29252244748634	4.71230653642727	0.695367652232768	18.1336853253382	5.19326794679944	2.90791156146753	0	0.153846153846154	35	2	8	0	1	1	2	2	4	6	2	9	5	0	1	1	5	5.3396	137.8244	4.92959267825988
CHEMBL4174726	O=C(Nc1ccc(-c2ccnc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccncc2)c1	12.5876838382816	-0.34963835232726	12.5876838382816	0.34963835232726	0.395345329963779	486.963	463.779	486.157101656	176	0	0.32317878051882	-0.377773867229272	0.377773867229272	0.32317878051882	0.857142857142857	1.57142857142857	2.34285714285714	35.4956923786213	10.0671587333359	2.143613066199	-2.26360246691309	2.30071250933336	-2.36879735880315	6.3307735797163	0.121733377180113	1.24488099024302	1311.24309391514	24.0369586591869	18.8172960601481	19.5732250061666	17.1529996809898	11.1973625237442	11.5753269967534	7.92829032659484	8.33549045333545	5.59087744034942	5.92046566138946	3.79837838940163	4.0250358859135	-4.01	142482098.740217	22.7659943007438	10.5016615481679	5.56274547025723	207.518400692834	20.2703498926632	0	0	5.94833928098649	0	6.03111451233807	4.98397852094721	14.7624942259662	0	0	23.7336740271557	54.0943880393899	59.2043523731668	18.9076919238743	9.53140013787187	34.9551662329242	0	14.9519355628416	0	0	41.8367636797141	84.2768347131967	0	22.3842824699395	15.5334869388631	22.1176490144254	0	11.6009398902325	47.2863268160307	4.73686295380005	0	0	79.2542013994553	5.02263331374133	22.3842824699395	0	92.27	0	4.79453718407182	0	6.03111451233807	35.5595090731208	35.4737952817646	0	30.7232648517624	48.5309365476929	25.5014439807576	21.3217813649798	5.40461112414207	6.35025133668197	27.8327857752533	6.31187351198621	4.79399551455981	0.695813694620311	18.1468630425492	5.16583271034455	2.9090844009737	0	0.153846153846154	35	2	8	0	1	1	2	2	4	6	2	9	5	0	1	1	5	5.3396	137.8244	4.75202673363819
CHEMBL4294155	O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CCCN1	12.288115511568	-0.094343736325074	12.288115511568	0.021676864958651	0.536637229887193	444.539	416.315	444.227374136	170	0	0.24100749845339	-0.377777819976326	0.377777819976326	0.24100749845339	1	1.75757575757576	2.48484848484848	16.4775064215997	10.1176425651491	2.21381057989712	-2.28455728364817	2.23465938391903	-2.35608101672325	5.94753653171652	-0.117317822416672	1.22602633897055	1074.81109362124	22.4596083899972	18.4587377968193	18.4587377968193	16.2423160784669	11.4204508554691	11.4204508554691	8.25232210449777	8.25232210449777	5.98026255036824	5.98026255036824	4.14796029006075	4.14796029006075	-3.49	75568812.8724336	21.3606659556633	9.97437561994954	5.29572248866857	192.942191766607	25.5871384966695	0	0	11.855519010338	0	0	4.79453718407182	9.96795704189442	0	0	12.1327341369232	61.8509691309959	41.9119666991859	24.9495327530223	9.53140013787187	28.9176778343887	0	15.2847456459007	0	18.883484075	48.3815200856267	60.7941471877676	0	11.2573794865455	20.8502755428695	23.0104981050372	0	0	54.7650107471574	9.53140013787187	0	12.841643245852	60.7941471877676	0	11.2573794865455	0	91.41	0	4.79453718407182	0	11.9490205584995	5.94833928098649	68.3218284285281	5.68738627468356	6.19684357161308	42.4645694792313	42.9509667216871	4.73686295380005	5.42434333201184	0	23.6263544371465	9.47764414298613	4.67615309761042	0.559926487593646	17.7949065757257	3.67054762146887	4.27012430545697	0	0.32	33	3	8	0	2	2	2	1	3	7	3	8	6	0	2	2	5	3.4143	129.8791	4.82681373158773
CHEMBL4165357	O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2cccnc2)c1	12.7769829167823	-0.373539270792087	12.7769829167823	0.373539270792087	0.342355540067561	573.057	543.825	572.205114468	210	0	0.323178780597643	-0.377773867047259	0.377773867047259	0.323178780597643	0.75609756097561	1.36585365853659	1.97560975609756	35.4956927115269	10.0743714401379	2.21031976848315	-2.29852289636207	2.30133368635627	-2.39631529359899	6.33072599747148	0.120783579042059	1.17464249558121	1457.93761895419	28.0200863223123	22.2936981279788	23.0496270739973	20.1193261761786	13.4213881582921	13.7993526313013	9.55065846540796	9.95785859214856	6.79739499641055	7.1269832174506	4.63493514527565	4.86159264178752	-4.32	3433814113.52696	26.8796492792172	12.4624323250572	6.53793063948645	242.065364877548	29.9071225773137	0	5.82440449799993	11.896678561973	0	6.03111451233807	4.98397852094721	4.79453718407182	14.9519355628416	0	17.6673069586941	48.5309365476929	71.6604731050759	26.4275278580517	14.2682630916719	40.9035055139107	0	19.9359140837888	0	0	73.0399501514156	72.013624073122	0	22.5147589730909	20.4333966697136	28.0659882954119	0	11.6009398902325	78.5735820778289	9.4737259076001	0	0	66.9909907593807	5.02263331374133	22.5147589730909	0	117.63	0	4.79453718407182	0	6.03111451233807	60.546016781133	42.8693800987413	0	24.5264212801494	42.4645694792313	25.4173751906608	36.0266013606742	11.0167532699521	6.38338846208402	35.5106829318915	6.3199200802452	3.70814079765893	1.84079485081099	16.1311481946472	3.42863677553981	5.43831241494817	0	0.275862068965517	41	2	11	0	2	2	2	2	4	9	2	12	6	0	2	2	6	4.5712	158.6514	5.27002571430044
CHEMBL4173271	O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccncc2)c1	12.7793285957946	-0.370259949804433	12.7793285957946	0.370259949804433	0.342355540067561	573.057	543.825	572.205114468	210	0	0.323178780571953	-0.377773867047259	0.377773867047259	0.323178780571953	0.707317073170732	1.26829268292683	1.8780487804878	35.4956927115115	10.0672091858855	2.21028832821481	-2.29852292687102	2.30273960291743	-2.39631529416651	6.33079752487307	0.120783577971526	1.17464249558121	1457.93761895419	28.0200863223123	22.2936981279788	23.0496270739973	20.1193261761786	13.4213881582921	13.7993526313013	9.54484679597115	9.95204692271176	6.8161786073071	7.14576682834714	4.64432695072392	4.87098444723579	-4.32	3433814113.52696	26.8796492792172	12.4624323250572	6.53793063948645	242.065364877548	29.9071225773137	0	5.82440449799993	11.896678561973	0	6.03111451233807	4.98397852094721	4.79453718407182	14.9519355628416	0	11.6009398902325	60.1607551078515	66.0970216133789	26.4275278580517	14.2682630916719	40.9035055139107	0	19.9359140837888	0	0	73.0399501514156	72.013624073122	0	22.5147589730909	20.4333966697136	28.0659882954119	0	11.6009398902325	78.5735820778289	9.4737259076001	0	0	66.9909907593806	5.02263331374133	22.5147589730909	0	117.63	0	4.79453718407182	0	6.03111451233807	60.546016781133	42.8693800987413	0	24.5264212801494	42.4645694792313	25.4173751906608	36.0266013606742	11.0172181225598	6.39075807659649	35.4139641477786	6.33927114474508	3.78917217941958	1.84234453195795	16.1435945190462	3.40079696171359	5.44065809396051	0	0.275862068965517	41	2	11	0	2	2	2	2	4	9	2	12	6	0	2	2	6	4.5712	158.6514	4.95900230757651
CHEMBL3808793	O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1)Nc1ccc(Cl)c(Cl)c1	12.2667849079927	-0.384089205564427	12.2667849079927	0.368996513908729	0.229057783579828	556.45	529.234	555.144009704	198	0	0.323179249029652	-0.492117766205224	0.492117766205224	0.323179249029652	0.947368421052632	1.71052631578947	2.5	35.4982635311884	10.1778587425122	2.11212830303227	-2.25781740419865	2.25777494029279	-2.38205300043387	6.4175628996264	0.032238644359802	1.09428142859766	1390.25435710889	26.321415709563	20.5065994590759	22.0184573511128	18.513173026296	12.2109250809295	12.966854026948	8.709512903586	9.52391315706721	5.97286266914553	6.71189194788355	3.93863288867054	4.23672407029315	-3.5	569820498.187534	26.1208466857817	12.362433400297	7.07777777777778	229.559504303876	29.8412426566724	17.8730945154131	5.58302014164224	0	6.01465870501247	6.03111451233807	4.89990973085048	4.79453718407182	4.98397852094721	0	35.3346139173882	48.0280209709283	43.620165241479	23.2590305565085	18.6854140287253	57.7221464064412	0	9.88388825179769	0	6.54475640591258	55.4052809232955	76.2723888037958	0	5.74951183328391	20.687228765819	22.1839684384514	5.74951183328391	23.201879780465	55.3699178754122	11.2816193597126	0	5.563451491697	65.0808216216694	10.0452666274827	11.0997208592585	0	100.89	0	4.79453718407182	0	6.03111451233807	46.16935639393	49.6776971893607	0	18.1991012053848	42.4645694792313	25.8342540638167	37.0927566251185	17.1383454075098	11.898549691399	19.0863986519226	9.49702220069179	3.59384604415177	0.749763967739285	18.0225021259332	0	5.40246079954137	0	0.259259259259259	38	3	9	0	1	1	3	1	4	7	3	11	9	0	1	1	5	6.1017	149.6351	5.31875876262441
CHEMBL3792866	O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)CC1	13.1516770395077	-4.63632616234678	13.1516770395077	0.002518121976095	0.596301296408001	575.013	548.805	574.137686652	206	0	0.417418427684174	-0.377775876471563	0.417418427684174	0.377775876471563	1.02631578947368	1.73684210526316	2.42105263157895	35.4956930290824	10.1388983251574	2.34147241726067	-2.36302568948072	2.3613293075639	-2.50431750307396	7.90209794897978	-0.136997800793881	1.29308613686714	1329.16355539199	27.0787750224437	20.2993927224769	21.8718182494231	17.9989516825101	12.105841796213	14.3051734742681	9.31054673767153	11.9018103850047	6.75662073249623	8.64084310691861	4.71383796358003	6.32275798446551	-2.84	270848431.155164	26.7546469318404	10.3784202056926	5.76052630433258	222.184248655238	24.7533807503578	5.81786277783503	9.8372531364175	5.94833928098649	0	12.2074130297815	0	18.196312689348	18.1552236639717	0	11.6009398902325	18.1991012053848	56.940197824782	40.9994839428062	31.1204422652253	44.9228958724932	0	14.8678667727449	0	18.3499737471163	73.3517640369554	40.0425654973686	0	0	15.1166080657073	35.4193706606014	0	11.6009398902325	87.55193424066	32.9240898373338	0	16.8208309782425	18.1991012053848	5.02263331374133	0	0	107.97	32.6307509716374	26.3835793114252	0	17.1930934881771	76.2327775379458	17.8266621317717	10.9662767993121	0	9.79981946170096	5.31678860400633	26.305759885927	69.5647114807549	5.65973797509921	27.6612194347375	2.06839260867443	0.336387043886358	1.02279435427	2.7071275555093	-4.32292970884443	3.63711881661058	-3.22344844958669	0.521739130434783	38	1	10	0	3	3	1	1	2	8	1	15	3	0	2	2	5	2.8104	135.5175	4.54166437400805
CHEMBL3793276	O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CSCC3)CC1	13.1423323430234	-4.6001145039702	13.1423323430234	0.046479583615018	0.625010510772584	543.015	516.807	542.147857412	194	0	0.417418427684174	-0.377775876471936	0.417418427684174	0.377775876471936	1.05555555555556	1.80555555555556	2.52777777777778	35.4956928563216	10.1389800065238	2.3366562293659	-2.36306209548426	2.36282924330921	-2.50389146790462	7.98103507602917	-0.136995828580499	1.2627276551666	1123.75836331512	25.2858818036303	19.4828961415492	21.0553216684954	17.2918449013236	11.7725084628796	13.3051734742681	8.77110083513652	10.2834726773997	6.4721029356318	7.78728971632534	4.51265350004894	5.71920459387224	-2.44	148965505.782232	25.2196803297188	10.5059156874362	5.44703609575741	215.681960298817	24.7533807503578	5.81786277783503	0	5.94833928098649	0	12.2074130297815	0	9.77851570501903	29.9171086133628	0	11.6009398902325	30.3727764350576	56.2722298086028	29.4937767293126	22.7026452808963	46.8475276854668	0	14.8678667727449	0	18.3499737471163	73.3517640369554	40.0425654973686	0	0	15.1166080657073	35.4193706606014	0	23.3628248396236	79.134137256331	23.0868367009163	0	16.8208309782425	18.1991012053848	5.02263331374133	0	0	73.83	22.7934978352199	17.9657823270963	0	5.68738627468356	45.3411288336626	54.6605665578515	11.6298185601586	4.89990973085048	11.7618849493911	15.1166080657073	26.305759885927	44.9382211743712	7.56626659715556	28.4780963946583	2.14860945783639	1.35716715688488	3.57050457724808	2.88814944532584	-3.70106990231969	4.7818328766173	0	0.521739130434783	36	1	8	0	3	3	1	1	2	7	1	13	3	0	2	2	5	4.1288	134.1887	4.57300104124346
CHEMBL3793770	O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1	13.0808451994211	-4.66935456224732	13.0808451994211	0.007249262365092	0.46952887215053	582.992	560.816	582.106386524	206	0	0.417418427686846	-0.377775876529921	0.417418427686846	0.377775876529921	1.07692307692308	1.84615384615385	2.53846153846154	35.4956930737344	10.1208015537965	2.33405304891804	-2.31044052878321	2.3607614829933	-2.38234525046245	7.90210015828339	-0.13699691919134	1.34590299989923	1513.48020818052	27.7858818036303	20.2558028097996	21.8282283367458	18.4821149301045	11.8248815612606	14.0242132393157	8.94114323309936	11.5324068804325	6.1885786831101	8.07280105753248	4.28089954629807	5.88981956718355	-3.49	419616895.883441	27.0910932723637	10.5837484480576	6.23078110689535	226.037248381393	14.9535612886569	11.6357255556701	15.6616576344174	0	0	12.2074130297815	5.31678860400633	28.1642697312424	13.1712451430245	0	11.6009398902325	30.331835342308	42.5214672644418	40.9994839428062	31.1204422652253	44.7924193693417	0	14.9519355628416	0	18.3499737471163	47.5896172864609	58.3721432059049	0	11.3878559896969	15.5334869388631	35.2888941574499	0	11.6009398902325	61.4569774071064	32.9240898373338	0	16.8208309782425	36.5286789139211	5.02263331374133	11.3878559896969	0	126.41	32.6307509716374	26.3835793114252	0	29.4317778889382	54.7663749949284	12.1327341369232	18.3295777085363	6.06636706846161	4.89990973085048	25.5855127708543	16.3378028440326	69.2937922822212	5.61448963191918	27.8307547336354	4.30349203127694	0.646763918833138	0.943183836743933	5.37154313262221	-2.94458367941016	2.13021377593215	-3.24520521932952	0.333333333333333	39	2	10	0	2	2	1	2	3	8	2	15	4	0	1	1	5	4.1623	138.5852	4.49160496686695
CHEMBL3809709	O=C(Nc1ccc(Cl)cc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1	12.1985687326337	-0.329521304329859	12.1985687326337	0.329521304329859	0.269114955514419	522.005000000001	493.781	521.182982056	192	0	0.323178444105385	-0.492117766205224	0.492117766205224	0.323178444105385	0.972972972972973	1.67567567567568	2.40540540540541	35.4956922582634	10.1778795001978	2.11029302761598	-2.25781739583527	2.24212548149407	-2.3820529962035	6.30204878228462	0.032238653762929	1.09178564310157	1321.14642472272	25.4511722215599	20.2059852552563	20.9619142012748	18.102489423773	12.1052761777582	12.4832406507675	8.58751796518916	9.02395374566115	5.89748327855319	6.14945959389268	3.89796955992231	4.02395771759206	-3.79	391308639.504325	24.8846183926278	11.9637880499489	7.12995576634554	219.256238076994	29.8412426566724	17.8730945154131	5.58302014164224	0	6.01465870501247	6.03111451233807	4.89990973085048	4.79453718407182	4.98397852094721	0	23.7336740271557	54.0943880393899	48.6427985552204	13.2137639290258	18.6854140287253	46.1212065162087	0	9.88388825179769	0	6.54475640591258	55.4052809232955	77.316122558516	0	5.74951183328391	20.687228765819	22.1839684384514	5.74951183328391	11.6009398902325	55.3699178754122	11.2816193597126	0	5.563451491697	71.1471886901311	5.02263331374133	11.0997208592585	0	100.89	0	4.79453718407182	0	6.03111451233807	41.1467230801887	49.6776971893607	0	24.2654682738464	42.4645694792313	25.8342540638167	25.491816734886	17.1404238726728	5.87095891427155	19.0250260098141	9.39074734919337	3.77398145437646	0.756155146820455	20.2089871152575	0	5.44483124870491	0	0.259259259259259	37	3	9	0	1	1	3	1	4	7	3	10	9	0	1	1	5	5.4483	144.6251	5.20760831050175
CHEMBL2334805	O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)C(Nc1ccc(Cl)cc1Cl)=NS2(=O)=O	12.4027845301408	-3.87825996694653	12.4027845301408	0.017356841913721	0.424086271201595	495.775	482.671	493.977394316	158	0	0.323178799081644	-0.337796098263561	0.337796098263561	0.323178799081644	0.806451612903226	1.45161290322581	2.16129032258064	35.4979136101377	10.1427833210653	2.29455320475191	-2.11089142153262	2.31700579579625	-2.19608432864836	7.90410495021275	0.261864288278337	1.573310251815	1325.99677036245	22.1729976285079	15.4876028682794	18.5718862872624	14.70834712076	8.76214426536716	11.3361010131955	6.46108422995249	9.31368918875588	4.26821952097987	6.40274349580265	2.87148924535404	4.609432332107	-2.78	8657847.62930704	21.4519834728719	8.39269672844459	4.77415794693232	192.646650316677	15.950365812019	4.89548347551778	5.83561978575727	0	10.0232911534076	6.03111451233807	0	4.79453718407182	8.41779698432894	4.39771099308143	34.8028196706975	60.6636706846161	26.9834906685468	10.7100195884249	13.2123341684008	73.7550039462512	0	0	4.39771099308143	4.89548347551778	15.950365812019	81.2950221175371	0	0	15.950365812019	21.8566960081225	0	34.8028196706975	20.2845312824243	10.0232911534076	0	5.563451491697	69.9568651532153	15.067899941224	0	0	99.66	16.0544056657457	13.2123341684008	0	10.731103261275	37.6935102569717	0	24.2654682738464	36.3982024107697	0	20.3480768051004	34.8028196706975	28.5943265626908	17.906844091084	12.3115334929426	9.527539377996	1.6601599902111	0.084242462417066	15.2102806562716	0	0	-3.87825996694653	0	31	3	7	0	1	1	3	0	3	4	3	11	3	0	0	0	4	5.8518	124.3429	5.54975089168064
CHEMBL3793268	O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1	13.3033451994211	-3.20152158150741	13.3033451994211	0.050090732592889	0.523972622277456	532.985000000001	510.809	532.109580084	188	0	0.324348425006424	-0.377775876529921	0.377775876529921	0.324348425006424	1.11111111111111	1.91666666666667	2.63888888888889	35.49569295379	10.1208263228668	2.29268386543781	-2.31043999519917	2.30887841181962	-2.38234518536419	7.90209761745895	0.122029618711068	1.36591725957747	1414.84647908887	25.2858818036303	18.9998738637812	20.5722993907274	17.2707900646993	11.1969170882514	13.3962487663065	8.37764666012962	10.9689103074628	5.83641869246337	7.68069930751027	4.03451829000633	5.59928953258383	-3.35	135564707.156228	24.3490855945311	9.9552997156487	5.39828167721726	211.341235461144	14.9535612886569	17.4529463967159	15.6616576344174	0	0	6.03111451233807	5.31678860400633	32.5546847789172	0	0	11.6009398902325	30.331835342308	42.5214672644418	35.4360324511092	22.3396121698756	44.7924193693417	0	14.9519355628416	0	12.1736752296728	47.5896172864609	58.6259125552538	0	11.3878559896969	15.5334869388631	26.5080640621003	0	11.6009398902325	61.4569774071064	26.7477913198903	5.8172208410459	11.2573794865455	36.5286789139211	5.02263331374133	11.3878559896969	0	126.41	21.6855884898015	17.6027492160756	0	22.3462033050699	61.1806548976895	11.7602950633101	18.3295777085363	12.1327341369232	4.89990973085048	20.6015342499071	21.3217813649798	43.3498090981345	5.74206920067178	27.9561894338977	5.053813879228	2.31872124935681	0.711975023417472	6.60988124024393	1.8610453781055	2.29246152289616	-3.20152158150741	0.304347826086956	36	2	10	0	2	2	1	2	3	8	2	13	4	0	1	1	5	3.2826	133.5412	5.85078088734462
CHEMBL3793049	O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1	13.2949758151091	-0.55110288589047	13.2949758151091	0.069102168804159	0.540451787832645	500.987	478.811	500.119750844	176	0	0.324348425006424	-0.377775876530294	0.377775876530294	0.324348425006424	1.14705882352941	2	2.76470588235294	35.4956927810714	10.1208936260821	2.23552227517311	-2.31011241029165	2.32700052437316	-2.3759158410367	7.98103477113051	0.122031435319733	1.33204613063638	1206.80989410226	23.4929885848168	18.1833772828535	19.7558028097996	16.5636832835128	10.863583754918	12.3962487663065	7.83820075759461	9.35057259985776	5.55190089559894	6.827145916917	3.83333382647524	4.99573614199055	-2.95	74555571.5408541	22.8230936648481	10.1234510245	5.0841025679524	204.838947104722	14.9535612886569	17.4529463967159	5.82440449799993	0	0	6.03111451233807	5.31678860400633	24.1368877945883	11.7618849493911	0	11.6009398902325	42.5055105719809	41.8534992482626	23.9303252376156	13.9218151855467	46.7170511823153	0	14.9519355628416	0	12.1736752296728	47.5896172864609	58.6259125552538	0	11.3878559896969	15.5334869388631	26.5080640621003	0	23.3628248396236	53.0391804227775	16.9105381834729	5.8172208410459	11.2573794865455	36.5286789139211	5.02263331374133	11.3878559896969	0	92.27	11.848335353384	9.18495223174664	0	5.02263331374133	30.5434174795444	48.0912839126252	23.7625526970818	12.2632106400747	17.8282520178527	20.5174654598104	26.305759885927	18.8053398854258	7.66139164658557	28.6316707205755	5.18256057791568	3.4436007845042	3.36842280342284	6.96544707015042	2.55582739971044	2.99685022282058	0	0.304347826086956	34	2	8	0	2	2	1	2	3	7	2	11	4	0	1	1	5	4.601	132.2124	4.68782264356022
CHEMBL2235012	O=C(Nc1ccc(F)cc1)Nc1nc2ccc(OC(F)(F)F)cc2s1	12.8074019618829	-4.78324549355995	12.8074019618829	0.193305880994374	0.638630014354878	371.315	362.243	371.035160408	130	0	0.572597122844211	-0.40574333348892	0.572597122844211	0.40574333348892	1.08	1.8	2.48	32.1335490840055	10.2933960757768	2.30765480633088	-2.07277589194092	2.31180788129487	-2.18663089501367	7.21916879772544	-0.274145386787075	1.70539492811594	909.275622975263	18.026733258566	12.2252682432558	13.0417648241836	11.7818082001915	6.78316434443658	7.5996609253643	4.78236902665702	5.81301790858339	2.91603464776829	3.84963553496205	1.9482153076976	2.83757405213805	-2.88	393421.419669218	16.9597069379471	6.55321449726456	4.56628987569834	141.796990645919	10.0536515578064	11.5667326743298	5.13155847983933	0	0	12.3934733713685	5.31678860400633	14.1689307526938	0	13.1712451430245	11.3367858779347	36.3982024107697	11.7537533431452	10.2166206340854	27.0930603285712	38.4034657788811	0	4.98397852094721	0	6.36235885903038	10.6335772080127	48.2817903202772	0	5.74951183328391	15.3704401618127	33.175142129294	5.74951183328391	11.3367858779347	17.3774518923157	0	5.8172208410459	0	42.4645694792313	0	10.2166206340854	0	63.25	18.2106942124143	22.3561973747711	0	10.8810703131232	15.9040069087689	17.4031529463964	36.3982024107697	0	0	20.3544186827599	0	53.7426156688373	0.988375167968422	15.9712081757762	5.13695637759874	0.789334480654828	-0.805578819016943	8.21033444174144	-4.78324549355995	0	0	0.066666666666667	25	2	5	0	0	0	2	1	3	4	2	10	3	0	0	0	3	4.978	85.3444	5.55000045168903
CHEMBL4563444	O=C(Nc1ccc(F)cc1)c1ccc2c(ccn2Cc2ccc(-c3ccccc3)cc2)c1	13.0626472109487	-0.332903731036593	13.0626472109487	0.219667667271453	0.335304359155432	420.487	399.319	420.163791512	156	0	0.255182152834303	-0.343051502502379	0.343051502502379	0.255182152834303	0.78125	1.5	2.25	19.1421451842948	10.0401591857924	2.09501321031808	-2.08684388874342	2.22455827865836	-2.11295874622821	6.05829727591485	0.102217035727425	1.32446160546653	1371.18592364495	21.9156383156272	17.3328379855729	17.3328379855729	15.6529996809898	10.4581535780993	10.4581535780993	7.74120017499766	7.74120017499766	5.54925454445572	5.54925454445572	3.84565118941992	3.84565118941992	-4.18	37618863.1488964	19.7639761922916	8.51649860603073	4.16199726803095	185.310286092405	9.88388825179769	5.8172208410459	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	54.5973036161545	65.2212910227839	34.8953626759873	0	9.18495223174664	22.4974909361161	0	4.56709964779136	0	6.54475640591258	5.31678860400633	126.2692075599	0	11.126902983394	5.31678860400633	10.0778013223584	0	0	10.4742793771429	6.54475640591258	5.8172208410459	15.9214401674658	109.325083735461	0	22.029827915475	0	34.03	0	9.18495223174664	0	11.7244005703974	11.2508377663806	17.4476813379936	28.8230886120142	12.1327341369232	48.6614130508444	46.2820906625674	0	15.2377607809405	0	12.5777246520229	3.80093463131091	5.80186527292682	-0.552571398308045	32.3454731910932	2.03911819962145	0.749694670392271	0	0.035714285714286	32	1	3	0	0	0	4	1	5	2	1	4	5	0	0	0	5	6.74800000000001	127.2712	5.07779372256098
CHEMBL3774950	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(Br)cc2)ncn1	14.7035005670231	-0.618947224646178	14.7035005670231	0.028944198304768	0.307983377427803	504.319	489.199	503.03931504	162	0	0.273902880604447	-0.453453113237698	0.453453113237698	0.273902880604447	0.96969696969697	1.81818181818182	2.63636363636364	79.9187313299379	10.1224813899403	2.13470805818657	-2.10112349869187	2.30837789735297	-2.13865748900811	9.1030010871996	0.101732937155728	1.33061823105527	1469.75612232099	22.7858818036303	16.9196198129112	18.5056163520259	16.0636832835128	9.85519738759568	10.648195657153	7.04580859145111	7.9614841202428	4.86954402251048	5.39820953554872	3.25949482196793	3.52382757848705	-4.11	55565432.0983324	20.7738419634221	8.79306826115967	4.43973518612208	195.375409269401	15.0376300787536	23.4179371236646	11.5667326743298	0	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	28.0626780348726	42.4645694792313	34.1836114939007	11.0801522093133	13.9218151855467	38.5579113372169	0	19.9359140837888	0	0	5.31678860400633	95.3685462543336	0	22.7564031531133	10.0536515578064	10.0778013223584	11.4990236665678	15.9299438979493	25.8430938131403	0	5.8172208410459	10.4884651789203	83.8573974184392	0	22.290780921778	0	92.79	11.7244005703974	9.18495223174664	0	17.1308261028159	17.0906170489001	15.4223952219942	18.4600542116878	36.6591554170726	24.2654682738464	41.1826465857445	4.73686295380005	21.3693561170507	3.39006632908951	28.1037659971531	3.3919051513051	2.52356563789969	-0.598903749369919	16.7785840792027	4.62499377100247	0	0	0	33	2	7	0	0	0	2	3	5	5	2	9	5	0	0	0	5	5.9661	125.6889	4.94538694544311
CHEMBL3752764	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(C(F)(F)F)cc2)ccn1	14.7211536282475	-4.44021059111942	14.7211536282475	0.013674228434104	0.263769417543912	492.432	476.304	492.120938632	180	0	0.415910219791053	-0.453453113237698	0.453453113237698	0.415910219791053	0.861111111111111	1.63888888888889	2.38888888888889	19.4132071757758	10.0373759951972	2.29558700734719	-2.10617662478579	2.32212023916503	-2.13462781094266	6.03107875987772	-0.137126557815674	1.31222032878302	1562.82980954521	25.2858818036303	18.3056854326193	18.3056854326193	17.275008148918	10.6233646410359	10.6233646410359	7.75529466152321	7.75529466152321	5.36797440072457	5.36797440072457	3.58543250703442	3.58543250703442	-4.73	175564578.845966	23.0325383961339	9.13886942558161	4.73733865912183	201.149762005988	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	6.17629851744348	9.77851570501903	9.37439356862203	13.1712451430245	0	12.1327341369232	59.6578395310869	30.3442840579844	10.9496757061618	27.0930603285711	22.6279674392676	0	14.9519355628416	0	6.17629851744348	5.31678860400633	102.395168795508	0	22.6259266499618	10.0536515578064	23.2490464653828	11.4990236665678	0	20.8591152921931	6.17629851744348	5.8172208410459	16.0519166706173	85.320568467917	0	22.1603044186265	0	79.9	23.4641505795379	22.3561973747711	0	17.1308261028159	27.9098162519104	18.1991012053848	42.7255224855342	24.3959447769979	0	20.268724166848	4.73686295380005	58.8367095701535	0	23.817445034031	3.2507847885926	1.01085737931366	-0.925834096116478	14.9339024559989	0.159468201360099	0	0	0.038461538461539	36	2	6	0	0	0	2	3	5	4	2	10	5	0	0	0	5	6.8274	125.1959	5.36151074304536
CHEMBL3775884	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1	14.7111536282475	-4.46061875438472	14.7111536282475	0.047847184915187	0.283621704184323	493.42	478.3	493.1161876	180	0	0.415910234640489	-0.453453113237698	0.453453113237698	0.415910234640489	0.916666666666667	1.72222222222222	2.47222222222222	19.4132075180248	10.0803164313617	2.29629135927908	-2.10364359536639	2.3195550534539	-2.13917069876549	6.02931537023676	-0.137127083296129	1.31222032878302	1565.33519699808	25.2858818036303	18.1755487589296	18.1755487589296	17.275008148918	10.4831618606049	10.4831618606049	7.61402490485256	7.61402490485256	5.2375493668614	5.2375493668614	3.468816312971	3.468816312971	-4.8	175564578.845966	22.9658832644628	9.0980722482899	4.71201694791438	200.369409986935	15.0376300787536	23.4179371236646	11.5667326743298	0	5.90717972935151	6.17629851744348	4.79453718407182	19.3423506105164	13.1712451430245	0	12.1327341369232	42.4645694792313	29.7108919780683	16.6436037010103	27.0930603285711	22.6279674392676	0	19.9359140837888	0	6.17629851744348	5.31678860400633	96.4592782301981	0	22.7564031531133	10.0536515578064	23.2490464653828	11.4990236665678	0	25.8430938131403	6.17629851744348	5.8172208410459	16.0519166706173	79.3846779026068	0	22.290780921778	0	92.79	23.4641505795379	22.3561973747711	0	22.8247540976644	22.3463647602134	24.5264212801494	36.5286789139211	18.3295777085363	0	25.2527026877952	4.73686295380005	58.7715701073436	0	27.6882886214473	3.21708985105151	0.533958286343141	-0.995124219573268	12.988037133887	-0.120486447165977	0	0	0.04	36	2	7	0	0	0	2	3	5	5	2	11	5	0	0	0	5	6.2224	122.9909	5.38510278396687
CHEMBL3774896	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(Cl)cc2)ncn1	14.6965561225786	-0.627001136546244	14.6965561225786	0.021999753860324	0.343289712936576	459.868	444.748	459.08983062	162	0	0.273902880604472	-0.453453113237698	0.453453113237698	0.273902880604472	0.96969696969697	1.81818181818182	2.63636363636364	35.4956920475527	10.1215875334422	2.13479373730171	-2.10108797395623	2.30830995314599	-2.13865215605378	6.30176954106771	0.101732901218974	1.33061823105527	1469.75612232099	22.7858818036303	16.9196198129112	17.6755487589296	16.0636832835128	9.85519738759568	10.2331618606049	7.04580859145111	7.48224437192309	4.86954402251048	5.12152033784997	3.25949482196793	3.38548297963767	-4.3	55565432.0983324	20.594247584846	8.678916973221	4.37056370025489	191.811127890641	15.0376300787536	23.4179371236646	11.5667326743298	0	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	23.7336740271557	42.4645694792313	34.7335252918096	11.0801522093133	13.9218151855467	34.2289073295001	0	19.9359140837888	0	0	5.31678860400633	95.9184600522425	0	22.7564031531133	10.0536515578064	10.0778013223584	11.4990236665678	11.6009398902325	25.8430938131403	0	5.8172208410459	10.4884651789203	79.3846779026068	5.02263331374133	22.290780921778	0	92.79	11.7244005703974	9.18495223174664	0	17.1308261028159	22.1132503626414	10.9496757061618	18.4600542116878	60.924623690919	0	25.2527026877952	16.3378028440326	20.4173122164018	5.92008612705686	28.0380324856073	3.97235660887651	2.3945953779914	-0.636022786870122	16.2423293565983	4.59575505878238	0	0	0	33	2	7	0	0	0	2	3	5	5	2	9	5	0	0	0	5	5.857	122.9989	5.49485002168009
CHEMBL3752672	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(F)cc2)ccn1	14.6867148527373	-0.637666634391229	14.6867148527373	0.012158484019054	0.352643964310889	442.425	426.297	442.124132192	162	0	0.273772778768296	-0.453453113237698	0.453453113237698	0.273772778768296	0.848484848484848	1.66666666666667	2.48484848484848	19.1435913166325	10.0611398361226	2.13127014458448	-2.10256096510902	2.30853060511401	-2.13426928459715	6.03099959935811	0.101750763927881	1.33061823105527	1465.30845806837	22.7858818036303	17.0497564866009	17.0497564866009	16.0636832835128	9.99540016802668	9.99540016802668	7.18707834812176	7.18707834812176	4.99996905637366	4.99996905637366	3.37611101603134	3.37611101603134	-4.59	55565432.0983324	20.3203527476606	8.50561904412766	4.2659107724755	186.453749085739	15.0376300787536	22.907837889946	11.5667326743298	0	5.90717972935151	0	9.77851570501903	13.7648086162968	0	0	12.1327341369232	59.6578395310869	30.3442840579844	5.3862242144648	18.3122302332215	22.6279674392676	0	14.9519355628416	0	0	5.31678860400633	102.648938144857	0	22.6259266499618	10.0536515578064	14.4682163700332	11.4990236665678	0	20.8591152921931	0	11.6344416820918	10.4884651789203	85.320568467917	0	22.1603044186265	0	79.9	11.7244005703974	13.5753672794215	0	22.9480469438618	16.9601405457486	10.9496757061618	36.5286789139211	48.7918895539958	0	20.268724166848	4.73686295380005	33.5675737432678	0	23.8827589672438	3.35493399888079	2.47523023630333	-1.01845920500491	16.7995332263711	4.77176236627145	0	0	0	33	2	6	0	0	0	2	3	5	4	2	8	5	0	0	0	5	5.9477	120.1519	6.14874165128092
CHEMBL3775762	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccccc2)ncn1	14.6747424661496	-0.614851783050737	14.6747424661496	0.032499022601351	0.403565199043992	425.423	409.295	425.128802972	156	0	0.273902880604371	-0.453453113237698	0.453453113237698	0.273902880604371	0.9375	1.8125	2.65625	19.1422615609171	10.1229736198797	2.13333685603579	-2.10079226388414	2.30755533063132	-2.13861061393519	6.02922593957453	0.101733006847757	1.33679496780433	1418.64312097082	21.9156383156272	16.6190056090916	16.6190056090916	15.6698364333955	9.7555315485681	9.7555315485681	6.90494097040474	6.90494097040474	4.7991114203963	4.7991114203963	3.24775906151141	3.24775906151141	-4.59	39317571.8704934	19.3780452257634	8.26941385737939	3.88715500257881	181.50786166376	15.0376300787536	23.4179371236646	11.5667326743298	0	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	30.331835342308	30.331835342308	29.7108919780683	11.0801522093133	13.9218151855467	22.6279674392676	0	19.9359140837888	0	0	5.31678860400633	96.9621938069628	0	22.7564031531133	10.0536515578064	10.0778013223584	11.4990236665678	0	25.8430938131403	0	5.8172208410459	10.4884651789203	85.4510449710685	0	22.290780921778	0	92.79	11.7244005703974	9.18495223174664	0	17.1308261028159	17.0906170489001	10.9496757061618	18.4600542116878	36.6591554170726	30.331835342308	25.2527026877952	4.73686295380005	20.3965139290834	0	28.0324371044849	3.39273639988115	2.58075931297628	-0.580337041862668	18.7124369941697	4.63211996793388	0	0	0	32	2	7	0	0	0	2	3	5	5	2	8	5	0	0	0	5	5.2036	117.9889	7.39794000867204
CHEMBL3752321	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccc(Cl)cc2)cn1	14.6588951182565	-0.611719014511222	14.6588951182565	0.034390187351878	0.316409232078823	458.88	442.752	458.094581652	162	0	0.273750645525437	-0.453453113237698	0.453453113237698	0.273750645525437	0.939393939393939	1.75757575757576	2.51515151515152	35.4956920425335	10.0814292974863	2.12635312636639	-2.10060478524949	2.30835204264896	-2.13255886938285	6.30178488839847	0.10175118886349	1.29081776302922	1450.05845806837	22.7858818036303	17.0497564866009	17.8056854326193	16.0636832835128	9.99540016802668	10.3733646410359	7.18943569386461	7.6258714743366	5.00351454484638	5.25549086018586	3.34077500192359	3.46676315959333	-4.23	55906606.1147176	20.660400623761	8.72091672648698	4.3959922969673	192.591479909695	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	29.8000410956173	48.0280209709283	40.9303688634227	5.3862242144648	13.9218151855467	34.2289073295001	0	14.9519355628416	0	0	5.31678860400633	101.854350617553	0	22.6259266499618	10.0536515578064	10.0778013223584	11.4990236665678	11.6009398902325	20.8591152921931	0	5.8172208410459	10.4884651789203	85.320568467917	5.02263331374133	22.1603044186265	0	79.9	11.7244005703974	9.18495223174664	0	17.1308261028159	16.419322367793	16.5131271978588	12.1327341369232	61.0551001940705	12.1327341369232	20.268724166848	16.3378028440326	20.3785132211951	5.91574167070533	23.9337834234288	4.03462793818946	2.92355470175083	-0.553437923090098	18.4013826654586	4.91027874680646	0	0	0	33	2	6	0	0	0	2	3	5	4	2	8	5	0	0	0	5	6.462	125.2039	5.5185573714977
CHEMBL3754452	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccc(F)cc2)cn1	14.6416111676392	-0.631560284352492	14.6416111676392	0.017106236734594	0.352643964310889	442.425	426.297	442.124132192	162	0	0.273750645525437	-0.453453113237698	0.453453113237698	0.273750645525437	0.878787878787879	1.6969696969697	2.45454545454545	19.1435913174717	10.079251590955	2.12657445096507	-2.10050786912215	2.30788439580154	-2.13259169212331	6.02600870954602	0.101750568646803	1.29081776302922	1448.05845806837	22.7858818036303	17.0497564866009	17.0497564866009	16.0636832835128	9.99540016802668	9.99540016802668	7.18943569386461	7.18943569386461	5.00351454484638	5.00351454484638	3.34077500192359	3.34077500192359	-4.59	55906606.1147176	20.3203527476606	8.50561904412766	4.2659107724755	186.453749085739	15.0376300787536	22.907837889946	11.5667326743298	0	5.90717972935151	0	9.77851570501903	13.7648086162968	0	0	18.1991012053848	48.0280209709283	35.9077355496814	5.3862242144648	18.3122302332215	22.6279674392676	0	14.9519355628416	0	0	5.31678860400633	102.648938144857	0	22.6259266499618	10.0536515578064	14.4682163700332	11.4990236665678	0	20.8591152921931	0	11.6344416820918	10.4884651789203	85.320568467917	0	22.1603044186265	0	79.9	11.7244005703974	13.5753672794215	0	22.9480469438618	11.3966890540516	16.5131271978588	30.4623118454595	54.8582566224574	0	20.268724166848	4.73686295380005	33.4296330160445	0	23.8214355125013	3.34706890592172	2.57418476266226	-0.971713906407702	16.8223061427906	4.81041889982057	0	0	0	33	2	6	0	0	0	2	3	5	4	2	8	5	0	0	0	5	5.9477	120.1519	4.87419354186047
CHEMBL3752797	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccc(F)cc2F)cn1	14.643925982454	-0.735378466200523	14.643925982454	0.018054293618244	0.332844703778419	460.415	445.295	460.11471038	168	0	0.273750645643595	-0.453453113237698	0.453453113237698	0.273750645643595	0.882352941176471	1.76470588235294	2.52941176470588	19.1463954177195	10.0689033575799	2.13510759125336	-2.10131919094314	2.30908297919152	-2.13311250812206	6.02606823435767	0.101750188698043	1.29926366662978	1516.9416694973	23.6561252916334	17.3503706904205	17.3503706904205	16.4743668860358	10.101049071198	10.101049071198	7.30671089182973	7.30671089182973	5.06809610948132	5.06809610948132	3.41058698856067	3.41058698856067	-4.66	79363529.1559396	21.1996460671873	8.70158919135097	4.18296111501339	190.619284488666	15.0376300787536	28.7250587309919	11.5667326743298	0	5.90717972935151	0	9.77851570501903	18.1552236639717	0	0	6.06636706846161	42.4645694792313	47.53755410984	5.3862242144648	22.7026452808963	22.6279674392676	0	14.9519355628416	0	0	5.31678860400633	102.399791917441	0	22.6259266499618	10.0536515578064	18.858631417708	11.4990236665678	0	20.8591152921931	0	17.4516625231377	10.4884651789203	79.2542013994553	0	22.1603044186265	0	79.9	23.3588422524892	17.9657823270963	0	22.6942775945129	22.3463647602134	18.1991012053848	36.5286789139211	24.5264212801494	0	20.268724166848	4.73686295380005	47.3854551016375	0	23.6586420089343	3.2611179028353	1.39519498269981	-2.26087893992314	13.5060409889847	4.55442795483147	0	0	0	34	2	6	0	0	0	2	3	5	4	2	9	5	0	0	0	5	6.0868	120.1099	5.32605800136591
CHEMBL3752987	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccccc2)cn1	14.6399104873671	-0.601219745770195	14.6399104873671	0.043553704610634	0.373199137880144	424.435	407.299	424.133554004	156	0	0.273750645525437	-0.453453113237698	0.453453113237698	0.273750645525437	0.90625	1.78125	2.5625	19.1422614241014	10.0825009980218	2.12539310805934	-2.10035600484348	2.30757164540778	-2.13253933638308	6.02599544859338	0.101751266853257	1.29952626045663	1398.9454567182	21.9156383156272	16.7491422827813	16.7491422827813	15.6698364333955	9.89573432899911	9.89573432899911	7.04856807281824	7.04856807281824	4.93308194273219	4.93308194273219	3.32903924146707	3.32903924146707	-4.52	39538292.8481014	19.4438938984676	8.3114331485362	3.91147184820013	182.288213682813	15.0376300787536	17.0906170489001	11.5667326743298	0	5.90717972935151	0	9.77851570501903	9.37439356862203	0	0	36.3982024107697	35.895286834005	35.9077355496814	5.3862242144648	13.9218151855467	22.6279674392676	0	14.9519355628416	0	0	5.31678860400633	102.898084372273	0	22.6259266499618	10.0536515578064	10.0778013223584	11.4990236665678	0	20.8591152921931	0	5.8172208410459	10.4884651789203	91.3869355363786	0	22.1603044186265	0	79.9	11.7244005703974	9.18495223174664	0	11.4434398281324	17.0840753287352	16.5131271978588	12.1327341369232	42.8559989886857	36.3982024107697	20.268724166848	4.73686295380005	20.360434261602	0	23.9220921988212	3.40758404060833	3.10000003594265	-0.506289717041759	20.9295688955848	4.95327695114958	0	0	0	32	2	6	0	0	0	2	3	5	4	2	7	5	0	0	0	5	5.8086	120.1939	6.11918640771921
CHEMBL3775494	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nccc(-c2ccc(Cl)cc2)n1	14.6909311225786	-0.635063620799204	14.6909311225786	0.016374753860324	0.343289712936576	459.868	444.748	459.08983062	162	0	0.292981365174971	-0.45345311323758	0.45345311323758	0.292981365174971	0.96969696969697	1.78787878787879	2.60606060606061	35.4956920475684	10.1393461006237	2.14051732274449	-2.09957204010471	2.30777719596751	-2.15557097312609	6.3017453347811	0.101251980194958	1.33061823105527	1469.75612232099	22.7858818036303	16.9196198129112	17.6755487589296	16.0636832835128	9.86526349433701	10.2432279673462	7.02280917618784	7.45924495665982	4.82849521202753	5.08047152736701	3.2408847321621	3.36687288983184	-4.3	55565432.0983324	20.594247584846	8.678916973221	4.37056370025489	191.811127890641	15.0376300787536	11.3966890540516	11.5667326743298	5.82440449799993	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	23.7336740271557	42.4645694792313	40.9303688634227	11.0801522093133	13.9218151855467	34.2289073295001	0	19.9359140837888	0	0	5.31678860400633	95.9184600522425	0	22.7564031531133	10.0536515578064	10.0778013223584	11.4990236665678	11.6009398902325	25.8430938131403	0	5.8172208410459	10.6189416820718	79.2542013994553	5.02263331374133	22.290780921778	0	92.79	11.7244005703974	9.18495223174664	0	17.2613026059674	22.1132503626414	10.9496757061618	24.3959447769979	54.8582566224574	0	25.2527026877952	16.3378028440326	20.4076060001994	5.92008612705686	28.1006282623967	3.93528708360768	2.23212386907103	-0.770339669232187	16.3391128315096	4.77993993983539	0	0	0	33	2	7	0	0	0	2	3	5	5	2	9	5	0	0	0	5	5.857	122.9989	4.83594470810655
CHEMBL3774881	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nccc(-c2ccc([N+](=O)[O-])cc2)n1	14.7105909865242	-0.676993607784137	14.7105909865242	0.020261678490394	0.259845621072591	470.42	455.3	470.11388118	172	0	0.292981365175345	-0.45345311323758	0.45345311323758	0.292981365175345	1	1.8	2.57142857142857	19.1422633907574	10.126002999255	2.14615705080811	-2.09940445681863	2.3081642206873	-2.15565570705953	6.01386148514842	-0.384431340590633	1.31775366532788	1568.40974774073	24.3632320728199	17.8053655163296	17.8053655163296	16.9743668860358	10.2650364272525	10.2650364272525	7.31989996078405	7.31989996078405	5.06239676353566	5.06239676353566	3.37414237646725	3.37414237646725	-5.19	135966009.157795	21.6450279556031	8.98074060308917	4.50349201962048	196.160837386259	15.0376300787536	11.3966890540516	11.5667326743298	5.82440449799993	11.5945660040351	0	14.9088554528374	19.3423506105164	0	0	0	42.4645694792313	48.0404696866046	16.0034632581309	18.8451262343644	28.3153537139512	0	19.9359140837888	0	0	5.31678860400633	101.010145007267	0	22.7564031531133	10.0536515578064	15.7651875970419	11.4990236665678	0	30.766404861958	0	15.9315391098115	10.6189416820718	79.2542013994553	0	22.290780921778	0	135.93	16.6477116192151	19.2992705005122	0	22.948688880651	28.0402927550619	6.06636706846161	42.5950459823827	30.592788348611	0	25.2527026877952	4.73686295380005	20.4093048301944	0	38.2827936879028	14.0893664260027	1.72293315313341	-1.05687314020633	14.7366762182576	4.64913215804878	0	0	0	35	2	10	0	0	0	2	3	5	7	2	11	6	0	0	0	5	5.1118	124.6433	4.91578131326076
CHEMBL3775533	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nccc(-c2cccc(Cl)c2)n1	14.6944434578217	-0.637134755009034	14.6944434578217	0.014724669105844	0.343289712936576	459.868	444.748	459.08983062	162	0	0.292981365201178	-0.45345311323758	0.45345311323758	0.292981365201178	1	1.87878787878788	2.72727272727273	35.4956920524898	10.138808611559	2.14130840265408	-2.09973965360669	2.30802441207487	-2.15561616671348	6.30396285120978	0.101252056759279	1.3372525178128	1487.00612232099	22.7858818036303	16.9196198129112	17.6755487589296	16.0636832835128	9.86526349433701	10.2432279673462	7.02626349988179	7.46269928035377	4.80889105606702	5.04398815885476	3.26804163899022	3.45832948712942	-4.3	54814806.6250638	20.594247584846	8.678916973221	4.37056370025489	191.811127890641	15.0376300787536	11.3966890540516	11.5667326743298	5.82440449799993	5.90717972935151	0	4.79453718407182	19.3423506105164	0	0	23.7336740271557	42.4645694792313	40.9303688634227	11.0801522093133	13.9218151855467	34.2289073295001	0	19.9359140837888	0	0	5.31678860400633	95.9184600522425	0	22.7564031531133	10.0536515578064	10.0778013223584	11.4990236665678	11.6009398902325	25.8430938131403	0	5.8172208410459	10.6189416820718	79.2542013994553	5.02263331374133	22.290780921778	0	92.79	11.7244005703974	9.18495223174664	0	17.2613026059674	22.1132503626414	10.9496757061618	24.3959447769979	48.7918895539958	6.06636706846161	25.2527026877952	16.3378028440326	20.4109881773087	6.03275031815151	28.101722139948	3.88745809676039	2.16672547546616	-0.790814644740267	16.3644998454314	4.77111503611851	0	0	0	33	2	7	0	0	0	2	3	5	5	2	9	5	0	0	0	5	5.857	122.9989	5.86012091359876
CHEMBL4162829	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nn(-c2ccc(Br)cc2)ccc1=O	14.7269393530313	-0.756763869714807	14.7269393530313	0.025806316098524	0.337724160805416	520.318	505.198	519.03422966	168	0	0.279705748546741	-0.453453113237698	0.453453113237698	0.279705748546741	1.05882352941176	1.88235294117647	2.67647058823529	79.9187313464325	10.2300390910496	2.15687930841371	-2.10518745076491	2.30655810113677	-2.25072068259345	9.10300097179736	0.101474434034655	1.36448365435421	1580.16299973611	23.6561252916334	17.3278681033751	18.9138646424898	16.4743668860358	10.045780841819	10.8387791113763	7.20000994536828	8.11568547415997	4.94432336933456	5.47298888237279	3.29717578113651	3.56150853765563	-4.31	80205027.343386	21.5312514148478	8.90919503254653	4.30497937520342	199.715356424445	15.0376300787536	11.3966890540516	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	15.9299438979493	48.5309365476929	40.8833706422784	11.0736104891484	13.9218151855467	38.5579113372169	0	19.7484417853406	0	0	5.31678860400633	105.461397327155	0	17.1864099412514	15.4824419497069	10.0778013223584	11.4990236665678	15.9299438979493	25.6556215146921	0	5.8172208410459	10.4884651789203	88.5214580993596	0	16.7207877099161	0	101.9	17.1531909622979	13.9794894158185	0	17.1308261028159	22.4702995432	10.539086584294	29.0777477121431	36.6591554170726	12.1327341369232	36.3133713521511	4.73686295380005	22.7219323804815	3.35476797518004	32.0960073186063	7.35396542269126	0.553038736694023	-1.03673133811381	15.8130360774716	4.72731676032237	0	0	0	34	2	8	0	0	0	2	3	5	6	2	10	5	0	0	0	5	5.055	128.0549	4.38933983691012
CHEMBL4167986	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nn(-c2ccc(Br)cc2F)ccc1=O	14.7296941739679	-0.87675631113582	14.7296941739679	0.043924326193863	0.320759243872444	538.308	524.196	537.024807848	174	0	0.279705764785529	-0.453453113237698	0.453453113237698	0.279705764785529	1.02857142857143	1.88571428571429	2.68571428571428	79.9187313639497	10.2293549084699	2.16595726602406	-2.10806463035949	2.30711205043554	-2.25315906374536	9.10300292573823	0.101467999548201	1.37729486471862	1650.36050510302	24.5263687796364	17.6284823071947	19.2144788463094	16.8850504885587	10.1514297449903	10.9444280145476	7.31932666463221	8.2350021934239	5.00970395608829	5.50295559480533	3.36078483216277	3.69393385619309	-4.38	113944813.273882	22.414092901356	9.10517532151999	4.53082174543215	203.880891827371	15.0376300787536	22.9012961697811	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	18.446611551442	5.09868180830104	0	15.9299438979493	42.4645694792313	40.8833706422784	5.3862242144648	18.3122302332215	38.5579113372169	0	19.7484417853406	0	0	5.31678860400633	105.212251099739	0	17.1864099412514	15.4824419497069	14.4682163700332	11.4990236665678	15.9299438979493	25.6556215146921	0	11.6344416820918	10.4884651789203	82.455091030898	0	16.7207877099161	0	101.9	28.6643397981923	18.3699044634933	0	17.124284382651	21.2556327843488	16.8145370720684	36.6591554170726	24.3959447769979	0	36.3133713521511	4.73686295380005	36.2979981934363	3.16560130851337	32.044634747519	7.06921650923698	-0.446155736619993	-1.88317499493746	12.535145060056	4.46673491279578	0	0	0	35	2	8	0	0	0	2	3	5	6	2	11	5	0	0	0	5	5.1941	128.0129	5.05551732784983
CHEMBL4164552	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nn(-c2ccc(Cl)c(C(F)(F)F)c2)ccc1=O	14.762250551804	-4.72488101479246	14.762250551804	0.01034871667267	0.266154318367355	543.864	529.752	543.072129868	192	0	0.417419778529097	-0.453453113237698	0.453453113237698	0.417419778529097	1.05263157894737	1.86842105263158	2.63157894736842	35.4956926356164	10.1625457049351	2.33231106283074	-2.12712841127322	2.35525265697968	-2.25222980180429	6.31050472771623	-0.137037255710485	1.37992874152198	1749.6244516568	27.0263687796364	18.8844112532131	19.6403401992316	18.0963753539639	10.7793942179995	11.1573586910087	7.88550145673485	8.29270158347545	5.37304142344505	5.70262964448509	3.57635127830849	3.80104268684522	-4.71	361705989.950262	24.9611803674547	9.63211206631665	4.93252028563937	215.01262336886	15.0376300787536	11.3966890540516	17.2606606691783	5.42879039190054	5.90717972935151	6.17629851744348	9.58907436814364	14.0561965037672	18.2699269513255	0	11.6009398902325	42.4645694792313	36.410651126446	21.6596952945867	27.0930603285711	34.2289073295001	0	19.7484417853406	0	6.17629851744348	5.31678860400633	105.508395548299	0	17.1864099412514	15.4824419497069	23.2490464653828	11.4990236665678	11.6009398902325	25.6556215146921	6.17629851744348	5.8172208410459	16.0519166706173	77.9823715150656	5.02263331374133	16.7207877099161	0	101.9	39.6095022800282	27.1507345588429	0	17.124284382651	16.7829132685164	35.1441147806047	24.3959447769979	18.3295777085363	0	20.3834274542018	16.3378028440326	61.0074894940289	5.64758869907332	32.0779447365194	6.33925267929043	-2.06337660196976	-1.564707530478	10.881464885118	-0.464545250471146	0	0	0.04	38	2	8	0	0	0	2	3	5	6	2	13	5	0	0	0	5	5.9647	130.3669	5.25963731050576
CHEMBL4172436	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nn(-c2ccc(Cl)c(F)c2)ccc1=O	14.7223097234017	-0.86572332283762	14.7223097234017	0.067911290895806	0.355112384349427	493.857	479.745	493.075323428	174	0	0.279705748607545	-0.453453113237698	0.453453113237698	0.279705748607545	1.02857142857143	1.88571428571429	2.68571428571428	35.4956925105747	10.2295302853614	2.16095221278171	-2.1062617214067	2.3070091463618	-2.25120718024639	6.30299855195559	0.101474197323314	1.37073143279966	1650.36050510302	24.5263687796364	17.6284823071947	18.3844112532131	16.8850504885587	10.1514297449903	10.5293942179995	7.32200488376511	7.72920501050572	5.02088143279832	5.32740710701463	3.33089981816693	3.4484483695608	-4.57	117266313.458086	22.2335305315419	8.99313127236517	4.46402379117798	200.316610448611	15.0376300787536	17.2139098950975	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	18.446611551442	5.09868180830104	0	11.6009398902325	36.3982024107697	42.4770181949076	16.0962438028897	18.3122302332215	34.2289073295001	0	19.7484417853406	0	0	5.31678860400633	105.762164897648	0	17.1864099412514	15.4824419497069	14.4682163700332	11.4990236665678	11.6009398902325	25.6556215146921	0	11.6344416820918	10.4884651789203	77.9823715150656	5.02263331374133	16.7207877099161	0	101.9	28.6643397981923	18.3699044634933	0	22.1469176963924	16.7829132685164	22.88090414053	36.6591554170726	18.3295777085363	0	20.3834274542018	16.3378028440326	35.3472207590092	5.69238036573999	32.0168690209146	7.01641855207336	-0.205701743953853	-1.95174997703069	12.1942641145786	4.50141001977984	0	0	0	35	2	8	0	0	0	2	3	5	6	2	11	5	0	0	0	5	5.085	125.3229	4.86742015234026
CHEMBL4173101	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nn(-c2ccc(Cl)cc2)ccc1=O	14.7199949085868	-0.773567710592722	14.7199949085868	0.032750760542969	0.374409267585339	475.867	460.747	475.08474524	168	0	0.279705748546768	-0.453453113237698	0.453453113237698	0.279705748546768	1.05882352941176	1.88235294117647	2.67647058823529	35.495692107994	10.2299788569685	2.15694393907727	-2.10509023257866	2.30652109144031	-2.25070948449527	6.30133239775894	0.101474381578593	1.36448365435421	1580.16299973611	23.6561252916334	17.3278681033751	18.0837970493935	16.4743668860358	10.045780841819	10.4237453148282	7.20000994536828	7.63644572584026	4.94432336933456	5.19629968467404	3.29717578113651	3.42316393880625	-4.5	80205027.343386	21.3511918021831	8.7962962962963	4.23854595336077	196.151075045685	15.0376300787536	11.3966890540516	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	11.6009398902325	48.5309365476929	41.4332844401873	11.0736104891484	13.9218151855467	34.2289073295001	0	19.7484417853406	0	0	5.31678860400633	106.011311125063	0	17.1864099412514	15.4824419497069	10.0778013223584	11.4990236665678	11.6009398902325	25.6556215146921	0	5.8172208410459	10.4884651789203	84.0487385835272	5.02263331374133	16.7207877099161	0	101.9	17.1531909622979	13.9794894158185	0	17.1308261028159	27.4929328569413	6.06636706846161	29.0777477121431	48.7918895539958	0	20.3834274542018	16.3378028440326	21.7904234592565	5.89839888425851	32.0612443146051	7.84829548108571	0.445073277883131	-1.07385037561402	15.2832917715339	4.69156763143561	0	0	0	34	2	8	0	0	0	2	3	5	6	2	10	5	0	0	0	5	4.9459	125.3649	4.37212230542003
CHEMBL4175840	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nn(-c2ccccc2)ccc1=O	14.6981812521578	-0.748597717451432	14.6981812521578	0.022251491801942	0.423638838347359	441.422	425.294	441.123717592	162	0	0.279705748546658	-0.453453113237698	0.453453113237698	0.279705748546658	1.03030303030303	1.87878787878788	2.6969696969697	19.1422622132249	10.2300703426828	2.15581885425105	-2.10428919635903	2.30613838049601	-2.2506293469991	6.02258008470563	0.10147452792107	1.36921274545009	1528.47572096121	22.7858818036303	17.0272538995555	17.0272538995555	16.0805200359184	9.9461150027914	9.9461150027914	7.05914232432191	7.05914232432191	4.87389076722037	4.87389076722037	3.28407900648078	3.28407900648078	-4.79	56694322.6641005	20.1316198108482	8.3867670991551	4.06673461844257	185.847808818803	15.0376300787536	11.3966890540516	17.2606606691783	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	18.1991012053848	36.3982024107697	36.410651126446	11.0736104891484	13.9218151855467	22.6279674392676	0	19.7484417853406	0	0	5.31678860400633	107.055044879784	0	17.1864099412514	15.4824419497069	10.0778013223584	11.4990236665678	0	25.6556215146921	0	5.8172208410459	10.4884651789203	90.1151056519888	0	16.7207877099161	0	101.9	17.1531909622979	13.9794894158185	0	17.1308261028159	22.4702995432	6.06636706846161	29.0777477121431	36.6591554170726	18.1991012053848	20.3834274542018	4.73686295380005	21.8149338139134	0	32.0007192527627	7.34043537119172	0.601639304774731	-1.01816463060656	17.6915297630988	4.73557379153193	0	0	0	33	2	8	0	0	0	2	3	5	6	2	9	5	0	0	0	5	4.2925	120.3549	4.41307529185518
CHEMBL3775126	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)c(F)c2)c1C(F)(F)F	14.701110428869	-5.1546763962958	14.701110428869	0.158156965229962	0.294390821742407	518.377	506.281	518.092592944	188	0	0.435430869013931	-0.453453113237698	0.453453113237698	0.435430869013931	0.945945945945946	1.75675675675676	2.48648648648649	19.4133083365482	10.2032875157936	2.41804641776503	-2.12033690417835	2.34130822545967	-2.20977558822034	6.03402202861183	-0.142696150694781	1.41261888833136	1644.80846731769	26.3192619984499	18.1466404928792	18.1466404928792	17.6132121063695	10.3076517493468	10.3076517493468	7.54505873454341	7.54505873454341	5.13144967514445	5.13144967514445	3.48131326334295	3.48131326334295	-4.88	239548362.46905	23.8429083809475	8.9642549287267	4.55433287982661	202.056519837206	15.0376300787536	11.3966890540516	34.5890303461185	0	5.90717972935151	6.17629851744348	4.79453718407182	22.8370265991169	13.1712451430245	5.09868180830104	5.21338509565487	36.3982024107697	30.2138075548329	11.0736104891484	35.8738904239208	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	89.7641422037537	0	17.1864099412514	10.0536515578064	32.0298765607325	11.4990236665678	0	30.869006610347	6.17629851744348	17.4516625231377	16.1823931737687	60.924623690919	0	16.7207877099161	0	97.72	46.6103830343131	31.1370274701207	0	16.1187010431127	28.9156474054396	12.1327341369232	24.3959447769979	12.2632106400747	0	25.5968125498566	4.73686295380005	88.5774866003727	0	19.594995995045	9.24467712446123	-3.00207368546415	-4.90745978813021	8.32378063015825	-2.08140687644275	0	0	0.043478260869565	37	2	8	0	0	0	2	3	5	6	2	14	5	0	0	0	5	5.6243	116.7979	5.60554831917378
CHEMBL3774451	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F	14.6987956140542	-5.02618055351424	14.6987956140542	0.142753330390415	0.311454569040283	500.387	487.283	500.102014756	182	0	0.435430851807033	-0.453453113237698	0.453453113237698	0.435430851807033	1	1.77777777777778	2.5	19.4132860733353	10.2054663658782	2.41675402703875	-2.11888318898697	2.33936024676004	-2.20888493349223	6.03400553628604	-0.142690357534483	1.40245968977507	1576.47471386615	25.4490185104468	17.8460262890596	17.8460262890596	17.2025285038466	10.2020028461756	10.2020028461756	7.42306379614658	7.42306379614658	5.05489161168069	5.05489161168069	3.44681681605294	3.44681681605294	-4.81	163805542.785617	22.9563621370644	8.75977600393876	4.33032759368083	197.89098443428	15.0376300787536	17.2139098950975	22.9545886640267	0	5.90717972935151	6.17629851744348	4.79453718407182	18.446611551442	13.1712451430245	5.09868180830104	5.21338509565487	48.5309365476929	24.1474404863713	11.0736104891484	31.483475376246	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	90.0132884311694	0	17.1864099412514	10.0536515578064	27.6394615130577	11.4990236665678	0	30.869006610347	6.17629851744348	11.6344416820918	16.1823931737687	66.9909907593807	0	16.7207877099161	0	97.72	35.1057759185837	26.7466124224459	0	17.124284382651	21.4647162036616	30.331835342308	24.3959447769979	12.2632106400747	0	25.5968125498566	4.73686295380005	75.1909974701841	0	19.6322339430564	9.54896524017047	-2.28086168327947	-2.66979891183321	10.5778840303738	-1.91608675533875	0	0	0.043478260869565	36	2	8	0	0	0	2	3	5	6	2	13	5	0	0	0	5	5.4852	116.8399	5.81815641205523
CHEMBL3774954	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccccc2)c1C(F)(F)F	14.6968232274664	-4.92751452460268	14.6968232274664	0.075521548416085	0.329501464778036	482.397	468.285	482.111436568	176	0	0.435430851678052	-0.453453113237698	0.453453113237698	0.435430851678052	1.02857142857143	1.82857142857143	2.57142857142857	19.4132664799969	10.2067812376043	2.41627404661179	-2.11813673027986	2.33837469377805	-2.20857142573292	6.03399417666404	-0.142690283712104	1.40224541494187	1528.35948234774	24.5787750224437	17.54541208524	17.54541208524	16.8086816537292	10.102337007148	10.102337007148	7.28219617510021	7.28219617510021	4.9844590095665	4.9844590095665	3.43372004139721	3.43372004139721	-4.74	115834178.299653	22.0720590832305	8.55617829777194	4.28187898213851	193.725449031354	15.0376300787536	11.3966890540516	22.9545886640267	0	5.90717972935151	6.17629851744348	4.79453718407182	14.0561965037672	13.1712451430245	5.09868180830104	23.4124863010397	36.3982024107697	24.1474404863713	11.0736104891484	27.0930603285711	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	90.2624346585851	0	17.1864099412514	10.0536515578064	23.2490464653828	11.4990236665678	0	30.869006610347	6.17629851744348	5.8172208410459	16.1823931737687	73.0573578278423	0	16.7207877099161	0	97.72	29.2885550775378	22.3561973747711	0	17.124284382651	21.4647162036616	6.06636706846161	42.5950459823827	24.3959447769979	0	25.5968125498566	4.73686295380005	62.1706597986408	0	19.6651469761264	9.78456641469075	-1.76881144258536	-1.8425883448109	14.1921571830205	-1.78446391841556	0	0	0.043478260869565	35	2	8	0	0	0	2	3	5	6	2	12	5	0	0	0	5	5.3461	116.8819	5.6345120151091
CHEMBL3774498	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccccc2F)c1C(F)(F)F	14.6995780484031	-5.10168119126935	14.6995780484031	0.166726033005795	0.311454569040283	500.387	487.283	500.102014756	182	0	0.43543304097647	-0.453453113237698	0.453453113237698	0.43543304097647	1	1.80555555555556	2.55555555555556	19.4132875491823	10.2039463511513	2.42056503360006	-2.12142291907272	2.34249571577433	-2.21193030889291	6.03403752856663	-0.142723246038907	1.41586033383902	1593.72471386615	25.4490185104468	17.8460262890596	17.8460262890596	17.2193652562522	10.2079859103193	10.2079859103193	7.3980585706702	7.3980585706702	5.06433514612435	5.06433514612435	3.47591586321357	3.47591586321357	-4.81	165758136.901281	22.9563621370644	8.75977600393876	4.21437817851859	197.89098443428	15.0376300787536	22.9012961697811	22.9545886640267	0	5.90717972935151	6.17629851744348	4.79453718407182	18.446611551442	13.1712451430245	5.09868180830104	17.3461192325781	36.3982024107697	24.1474404863713	5.3862242144648	31.483475376246	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	90.0132884311694	0	17.1864099412514	10.0536515578064	27.6394615130577	11.4990236665678	0	30.869006610347	6.17629851744348	11.6344416820918	16.1823931737687	66.9909907593807	0	16.7207877099161	0	97.72	40.7931621932673	26.7466124224459	0	16.1187010431127	16.7829132685164	18.1991012053848	36.5286789139211	12.2632106400747	0	25.5968125498566	4.73686295380005	75.9306452072116	0	19.6225966839507	9.37426194568093	-2.88051347447836	-3.07979494570106	11.1161836826117	-2.00004576594215	0	0	0.043478260869565	36	2	8	0	0	0	2	3	5	6	2	13	5	0	0	0	5	5.4852	116.8399	5.67162039656126
CHEMBL3775388	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(Br)cc2)ncn1	12.6939846389147	-0.317041647492585	12.6939846389147	0.282297071089685	0.326365721129888	486.329	470.201	485.048736852	156	0	0.273901283895742	-0.456543499522267	0.456543499522267	0.273901283895742	0.9375	1.75	2.5625	79.9187313124938	10.1226630275992	2.10997059027567	-2.08933226025396	2.28701757297774	-2.13552787077084	9.10300079562216	0.101734595720512	1.29258722730033	1398.39312097082	21.9156383156272	16.6190056090916	18.2050021482063	15.6529996809899	9.7495484844244	10.5425467539818	6.92498488377038	7.84066041256207	4.79987381930203	5.32853933234027	3.2129447606996	3.47727751721872	-4.04	38570278.8580853	19.8958913911476	8.60140157445722	4.21280184512718	191.209873866475	15.0376300787536	29.1674489569485	0	0	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	28.0626780348726	54.5973036161545	28.1172444254391	11.0801522093133	9.53140013787187	38.5579113372169	0	19.9359140837888	0	0	5.31678860400633	95.6176924817493	0	22.7564031531133	10.0536515578064	5.68738627468356	11.4990236665678	15.9299438979493	25.8430938131403	0	0	10.4884651789203	89.9237644869008	0	22.290780921778	0	92.79	0	4.79453718407182	0	11.6011077242	22.8803379360998	21.0695724427619	6.32732007476454	36.5286789139211	42.5950459823827	41.1826465857445	4.73686295380005	6.94522904334345	3.41487965678745	28.3825790115564	3.75366441056436	3.25454589111209	1.03550643823922	20.2362657040764	4.89399651098736	0	0	0	32	2	7	0	0	0	2	3	5	5	2	8	5	0	0	0	5	5.827	125.7309	5.58335949266172
CHEMBL3752090	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccn1	12.8071505566913	-4.40774420219699	12.8071505566913	0.133666669855117	0.297511181052229	474.442	457.306	474.130360444	174	0	0.415910219791053	-0.456543499522267	0.456543499522267	0.415910219791053	0.857142857142857	1.6	2.34285714285714	19.4131876523401	10.0374082253953	2.29533837609628	-2.09814094672803	2.31359032609123	-2.13132251849686	6.03085888520678	-0.137126056457408	1.2787378353075	1494.12781056056	24.4156383156272	18.0050712287997	18.0050712287997	16.864324546395	10.5177157378646	10.5177157378646	7.63447095384248	7.63447095384248	5.29830419751612	5.29830419751612	3.53888244576609	3.53888244576609	-4.66	121875399.054768	22.1480356461423	8.94021725508609	4.83627408849268	196.984226603062	15.0376300787536	22.840128882184	0	0	5.90717972935151	6.17629851744348	9.77851570501903	4.98397852094721	13.1712451430245	0	12.1327341369232	71.7905736680101	24.2779169895228	10.9496757061618	22.7026452808963	22.6279674392676	0	14.9519355628416	0	6.17629851744348	5.31678860400633	102.644315022924	0	22.6259266499618	10.0536515578064	18.858631417708	11.4990236665678	0	20.8591152921931	6.17629851744348	0	16.0519166706173	91.3869355363786	0	22.1603044186265	0	79.9	17.646929738492	17.9657823270963	0	5.69392799484846	28.3133129246454	23.1661355721557	24.3959447769979	48.7918895539958	6.06636706846161	20.268724166848	4.73686295380005	44.3546668640527	0	24.0503732747718	3.61254404785186	1.7769981628789	0.784293448345552	18.3768535384985	0.460937330267415	0	0	0.038461538461539	35	2	6	0	0	0	2	3	5	4	2	9	5	0	0	0	5	6.6883	125.2379	4.84710040360625
CHEMBL3775501	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1	12.7915255566913	-4.42815236546229	12.7915255566913	0.071166669855117	0.321260238193988	475.43	459.302	475.125609412	174	0	0.415910234640489	-0.456543499522267	0.456543499522267	0.415910234640489	0.914285714285714	1.68571428571429	2.42857142857143	19.4131879911856	10.0803648835726	2.29603290105169	-2.09439241819875	2.30997144922376	-2.1360919339847	6.02909359493838	-0.137126582203597	1.2787378353075	1496.63319801342	24.4156383156272	17.87493455511	17.87493455511	16.864324546395	10.3775129574336	10.3775129574336	7.49320119717183	7.49320119717183	5.16787916365295	5.16787916365295	3.42226625170268	3.42226625170268	-4.73	121875399.054768	22.0815551769709	8.89913314470914	4.81005611487482	196.203874584009	15.0376300787536	29.1674489569485	0	0	5.90717972935151	6.17629851744348	4.79453718407182	14.9519355628416	13.1712451430245	0	12.1327341369232	54.5973036161545	23.6445249096067	16.6436037010103	22.7026452808963	22.6279674392676	0	19.9359140837888	0	6.17629851744348	5.31678860400633	96.7084244576139	0	22.7564031531133	10.0536515578064	18.858631417708	11.4990236665678	0	25.8430938131403	6.17629851744348	0	16.0519166706173	85.4510449710685	0	22.290780921778	0	92.79	17.646929738492	17.9657823270963	0	5.69392799484846	34.0909666485646	17.518958351388	24.5264212801494	42.7255224855342	6.06636706846161	25.2527026877952	4.73686295380005	44.2995274012427	0	27.9671016358506	3.57884911031077	1.30009906990837	0.727349003901108	16.3627577637118	0.180982681741337	0	0	0.04	35	2	7	0	0	0	2	3	5	5	2	10	5	0	0	0	5	6.0833	123.0329	5.66554624884907
CHEMBL3753365	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(Cl)cc2)ccn1	12.7081513055814	-0.2938454883705	12.7081513055814	0.2938454883705	0.334707204444442	440.89	423.754	440.104003464	156	0	0.27377118205852	-0.456543499522267	0.456543499522267	0.27377118205852	0.875	1.65625	2.46875	35.4956919697703	10.0630580862902	2.10350933745477	-2.09154628609302	2.28800317581132	-2.13087034475396	6.30182419126303	0.101753197618178	1.29258722730033	1395.9454567182	21.9156383156272	16.7491422827813	17.5050712287997	15.6529996809899	9.8897512648554	10.2677157378646	7.06625464044103	7.50269042091301	4.93029885316521	5.1822751685047	3.32956095476302	3.45554911243276	-4.16	38570278.8580853	19.7828171005783	8.52861111872543	4.16923841353307	188.425944506768	15.0376300787536	22.840128882184	0	0	5.90717972935151	0	9.77851570501903	4.98397852094721	0	0	23.7336740271557	71.7905736680101	29.3005503032641	5.3862242144648	9.53140013787187	34.2289073295001	0	14.9519355628416	0	0	5.31678860400633	102.103496844968	0	22.6259266499618	10.0536515578064	5.68738627468356	11.4990236665678	11.6009398902325	20.8591152921931	0	0	10.4884651789203	91.3869355363786	5.02263331374133	22.1603044186265	0	79.9	0	4.79453718407182	0	5.90717972935151	27.9029712498412	22.1603044186265	0	42.7255224855342	48.6614130508444	20.268724166848	16.3378028440326	5.97323351959612	5.95836317357567	24.2241321616075	4.43074911380748	3.57469694639654	1.06338575708353	21.9289128216829	5.12430428402803	0	0	0	32	2	6	0	0	0	2	3	5	4	2	7	5	0	0	0	5	6.3229	125.2459	4.60015328728708
CHEMBL3775758	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(Cl)cc2)ncn1	12.6803735278036	-0.3338454883705	12.6803735278036	0.261029709978574	0.363679101168988	441.878	425.75	441.099252432	156	0	0.273901283895766	-0.456543499522267	0.456543499522267	0.273901283895766	0.9375	1.75	2.5625	35.4956919747892	10.1217641524159	2.11012677941749	-2.0892751430235	2.28692189862832	-2.13552217762517	6.30176671314138	0.101734559849304	1.29258722730033	1398.39312097082	21.9156383156272	16.6190056090916	17.37493455511	15.6529996809899	9.7495484844244	10.1275129574336	6.92498488377038	7.36142066424236	4.79987381930203	5.05185013464152	3.2129447606996	3.33893291836934	-4.23	38570278.8580853	19.7168799639841	8.48624143649539	4.1439187257434	187.645592487715	15.0376300787536	29.1674489569485	0	0	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	23.7336740271557	54.5973036161545	28.667158223348	11.0801522093133	9.53140013787187	34.2289073295001	0	19.9359140837888	0	0	5.31678860400633	96.1676062796582	0	22.7564031531133	10.0536515578064	5.68738627468356	11.4990236665678	11.6009398902325	25.8430938131403	0	0	10.4884651789203	85.4510449710685	5.02263331374133	22.290780921778	0	92.79	0	4.79453718407182	0	11.6011077242	27.9029712498412	16.5968529269295	6.32732007476454	54.727780119306	24.3959447769979	25.2527026877952	16.3378028440326	5.9649690567862	5.93795501031036	28.3168455000106	4.36927639848861	3.1255756312038	1.00644131263909	19.6919570695719	4.86475779876726	0	0	0	32	2	7	0	0	0	2	3	5	5	2	8	5	0	0	0	5	5.7179	123.0409	4.80631897045872
CHEMBL3752562	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccccc2)ccn1	12.6751471903551	-0.268875495229211	12.6751471903551	0.268875495229211	0.39408834214846	406.445	388.301	406.142975816	150	0	0.273771182058423	-0.456543499522267	0.456543499522267	0.273771182058423	0.838709677419355	1.64516129032258	2.48387096774194	16.4809922310188	10.0639743380494	2.10125250774723	-2.09089258379224	2.28670270090059	-2.13083641937563	6.03075941916338	0.101753301408169	1.29712196211727	1345.1152748493	21.0453948276241	16.4485280789617	16.4485280789617	15.2591528308725	9.79008542582783	9.79008542582783	6.92538701939466	6.92538701939466	4.85986625105103	4.85986625105103	3.3178251943065	3.3178251943065	-4.45	27291953.9084277	18.5705131776675	8.11928112242813	3.9958501735307	178.122678279887	15.0376300787536	22.840128882184	0	0	5.90717972935151	0	9.77851570501903	4.98397852094721	0	0	30.331835342308	59.6578395310869	24.2779169895228	5.3862242144648	9.53140013787187	22.6279674392676	0	14.9519355628416	0	0	5.31678860400633	103.147230599689	0	22.6259266499618	10.0536515578064	5.68738627468356	11.4990236665678	0	20.8591152921931	0	0	10.4884651789203	97.4533026048402	0	22.1603044186265	0	79.9	0	4.79453718407182	0	5.90717972935151	22.8803379360998	22.1603044186265	0	30.592788348611	66.8605142562292	20.268724166848	4.73686295380005	5.97424888870672	0	24.2051203027829	3.7881905966815	3.76086088138142	1.10692214859548	24.5039879886724	5.16066919317953	0	0	0	31	2	6	0	0	0	2	3	5	4	2	6	5	0	0	0	5	5.6695	120.2359	5.48545224733971
CHEMBL3774821	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccccc2)ncn1	12.6473694125773	-0.30887549522921	12.6473694125773	0.292421433334583	0.424545909433526	407.433	390.297	407.138224784	150	0	0.273901283895666	-0.456543499522267	0.456543499522267	0.273901283895666	0.903225806451613	1.74193548387097	2.58064516129032	16.4809938761988	10.1231580822828	2.10759939702411	-2.08879993411438	2.28594852481118	-2.13547798122854	6.02900463112371	0.101734665274375	1.29712196211727	1347.56293910192	21.0453948276241	16.318391405272	16.318391405272	15.2591528308725	9.64988264539682	9.64988264539682	6.78411726272401	6.78411726272401	4.72944121718785	4.72944121718785	3.20120900024309	3.20120900024309	-4.52	27291953.9084277	18.5049068275914	8.07687161731562	3.97057760849578	177.342326260833	15.0376300787536	29.1674489569485	0	0	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	30.331835342308	42.4645694792313	23.6445249096067	11.0801522093133	9.53140013787187	22.6279674392676	0	19.9359140837888	0	0	5.31678860400633	97.2113400343785	0	22.7564031531133	10.0536515578064	5.68738627468356	11.4990236665678	0	25.8430938131403	0	0	10.4884651789203	91.5174120395301	0	22.290780921778	0	92.79	0	4.79453718407182	0	5.90717972935151	28.5742659309483	16.5968529269295	6.32732007476454	36.5286789139211	48.6614130508444	25.2527026877952	4.73686295380005	5.9659844258968	0	28.3112501188882	3.75449565914041	3.31173956618868	1.04997770415103	22.2054298178161	4.90112270791876	0	0	0	31	2	7	0	0	0	2	3	5	5	2	7	5	0	0	0	5	5.0645	118.0309	6.61978875828839
CHEMBL3774750	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nccc(-c2cccc(Cl)c2)n1	12.653520818613	-0.411378329696331	12.653520818613	0.064294071278649	0.363679101168988	441.878	425.75	441.099252432	156	0	0.292979768399812	-0.456543499522155	0.456543499522155	0.292979768399812	0.96875	1.8125	2.65625	35.4956919797259	10.1388660609707	2.11919928558859	-2.08784034828809	2.28668326753832	-2.15301222823893	6.30395988497163	0.101253739193924	1.29919653148921	1415.64312097082	21.9156383156272	16.6190056090916	17.37493455511	15.6529996809899	9.75961459116573	10.137579064175	6.90543979220105	7.34187557267304	4.73922085285857	4.97431795564631	3.2214915777219	3.4117794258611	-4.23	38048948.5479348	19.7168799639841	8.48624143649539	4.1439187257434	187.645592487715	15.0376300787536	17.1462008873355	0	5.82440449799993	5.90717972935151	0	4.79453718407182	14.9519355628416	0	0	23.7336740271557	54.5973036161545	34.8640017949611	11.0801522093133	9.53140013787187	34.2289073295001	0	19.9359140837888	0	0	5.31678860400633	96.1676062796582	0	22.7564031531133	10.0536515578064	5.68738627468356	11.4990236665678	11.6009398902325	25.8430938131403	0	0	10.6189416820718	85.320568467917	5.02263331374133	22.290780921778	0	92.79	5.90717972935151	4.79453718407182	0	5.82440449799993	27.9029712498412	16.5968529269295	0	60.924623690919	24.3959447769979	25.2527026877952	16.3378028440326	5.96075768244995	6.05344668019403	28.4059726596003	4.29044401656449	2.77771328725754	0.981775514652742	19.7675501609553	5.04011777610339	0	0	0	32	2	7	0	0	0	2	3	5	5	2	8	5	0	0	0	5	5.7179	123.0409	5.10790539730952
CHEMBL4171976	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Br)cc2)ccc1=O	12.7292624166925	-0.594171277122215	12.7292624166925	0.201499225206611	0.355572149052403	502.328	486.2	501.043651472	162	0	0.279704151867653	-0.456543499522267	0.456543499522267	0.279704151867653	1	1.78787878787879	2.57575757575758	79.9187313289879	10.2403416731142	2.14059356752347	-2.09595051466207	2.28486442877734	-2.24990370177576	9.1030006801874	0.101476087917316	1.32744572330216	1508.22572096121	22.7858818036303	17.0272538995555	18.6132504386702	16.0636832835128	9.94013193864769	10.733130208205	7.07918623768755	7.99486176647924	4.8746531661261	5.40331867916434	3.25062571986819	3.5149584763873	-4.24	55677358.8490584	20.6509492352716	8.71491275472842	4.3923556622428	195.549821021519	15.0376300787536	17.1462008873355	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	9.66578145609239	5.09868180830104	0	15.9299438979493	60.6636706846161	34.8170035738168	11.0736104891484	9.53140013787187	38.5579113372169	0	19.7484417853406	0	0	5.31678860400633	105.71054355457	0	17.1864099412514	15.4824419497069	5.68738627468356	11.4990236665678	15.9299438979493	25.6556215146921	0	0	10.4884651789203	94.5878251678212	0	16.7207877099161	0	101.9	11.335970121252	9.58907436814364	0	5.69392799484846	17.1864099412514	21.1935072257485	16.9450135752199	42.7255224855342	30.331835342308	36.3133713521511	4.73686295380005	8.34323226150678	3.37958130287798	32.2647506261145	7.78704696086208	1.30319363507313	0.667072116061213	19.1884512309419	4.98333853322907	0	0	0	33	2	8	0	0	0	2	3	5	6	2	9	5	0	0	0	5	4.9159	128.0969	5.09474395125155
CHEMBL4161763	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Br)cc2F)ccc1=O	14.2916278344609	-0.714163718543228	14.2916278344609	0.103142433189747	0.337724160805416	520.318	505.198	519.03422966	168	0	0.279704168106441	-0.456543499522267	0.456543499522267	0.279704168106441	1.08823529411765	1.91176470588235	2.70588235294118	79.9187313465044	10.2391420294251	2.15302240699838	-2.10046836550303	2.28554223179744	-2.25237677931908	9.10300263377635	0.101469657920828	1.34173554478138	1580.16299973611	23.6561252916334	17.3278681033751	18.9138646424898	16.4743668860358	10.045780841819	10.8387791113763	7.19850295695148	8.11417848574317	4.94003375287984	5.43328539159688	3.31423477089444	3.64738379492476	-4.31	79098833.067535	21.5312514148478	8.90919503254653	4.30497937520342	199.715356424445	15.0376300787536	28.650808003065	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	15.9299438979493	54.5973036161545	34.8170035738168	5.3862242144648	13.9218151855467	38.5579113372169	0	19.7484417853406	0	0	5.31678860400633	105.461397327155	0	17.1864099412514	15.4824419497069	10.0778013223584	11.4990236665678	15.9299438979493	25.6556215146921	0	5.8172208410459	10.4884651789203	88.5214580993596	0	16.7207877099161	0	101.9	17.1531909622979	13.9794894158185	0	11.381314269532	27.3063066778515	16.1343942180716	18.3295777085363	48.7918895539958	6.06636706846161	36.3133713521511	4.73686295380005	21.9137884325883	3.19041463621132	32.2133780550272	7.50229804740781	0.303999161759111	-0.081355011836817	15.8180533264739	4.72275668570248	0	0	0	34	2	8	0	0	0	2	3	5	6	2	10	5	0	0	0	5	5.055	128.0549	4.89312945552135
CHEMBL4165199	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)c(C(F)(F)F)c2)ccc1=O	13.2215359733447	-4.68725500120491	13.2215359733447	0.027852937180623	0.300677041036351	525.874	510.754	525.08155168	186	0	0.417419778529097	-0.456543499522267	0.456543499522267	0.417419778529097	1.05405405405405	1.83783783783784	2.59459459459459	35.495692562798	10.1625897832004	2.33207827523611	-2.12553122288077	2.35385689361955	-2.25144041437977	6.31050178286635	-0.137036749168273	1.34842759962442	1680.1319608664	26.1561252916334	18.5837970493935	19.339725995412	17.685691751441	10.6737453148282	11.0517097878374	7.76467774905412	8.17187787579472	5.3033712202366	5.63295944127664	3.52980121704017	3.75449262557689	-4.64	251109589.018325	24.0720386406077	9.43164455878913	5.02307324747975	210.847087965934	15.0376300787536	17.1462008873355	5.69392799484846	5.42879039190054	5.90717972935151	6.17629851744348	9.58907436814364	9.66578145609239	18.2699269513255	0	11.6009398902325	54.5973036161545	30.3442840579844	21.6596952945867	22.7026452808963	34.2289073295001	0	19.7484417853406	0	6.17629851744348	5.31678860400633	105.757541775714	0	17.1864099412514	15.4824419497069	18.858631417708	11.4990236665678	11.6009398902325	25.6556215146921	6.17629851744348	0	16.0519166706173	84.0487385835272	5.02263331374133	16.7207877099161	0	101.9	33.7922814389823	22.7603195111681	0	5.68738627468356	22.8335871620191	34.4639719266079	6.06636706846161	42.7255224855342	6.06636706846161	20.3834274542018	16.3378028440326	46.5524004861652	5.66545758232682	32.2466880440276	6.80749474781409	-1.27199504304581	0.253927531644896	14.1113685594885	-0.170897463976901	0	0	0.04	37	2	8	0	0	0	2	3	5	6	2	12	5	0	0	0	5	5.8256	130.4089	5.33441900898205
CHEMBL4169694	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)c(F)c2)ccc1=O	13.7923211338754	-0.703130730245028	13.7923211338754	0.044781165706123	0.374409267585339	475.867	460.747	475.08474524	168	0	0.279704151928458	-0.456543499522267	0.456543499522267	0.279704151928458	1.08823529411765	1.91176470588235	2.70588235294118	35.4956924377803	10.2394212493721	2.14619796806745	-2.09771776979401	2.28541803409662	-2.25039802505611	6.30299583625756	0.101475852028402	1.33518192356799	1580.16299973611	23.6561252916334	17.3278681033751	18.0837970493935	16.4743668860358	10.045780841819	10.4237453148282	7.20118117608438	7.60838130282498	4.95121122958986	5.25773690380617	3.2843497568986	3.40189830829247	-4.5	81406621.0683837	21.3511918021831	8.7962962962963	4.23854595336077	196.151075045685	15.0376300787536	22.9634217283814	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	14.0561965037672	5.09868180830104	0	11.6009398902325	48.5309365476929	36.410651126446	16.0962438028897	13.9218151855467	34.2289073295001	0	19.7484417853406	0	0	5.31678860400633	106.011311125063	0	17.1864099412514	15.4824419497069	10.0778013223584	11.4990236665678	11.6009398902325	25.6556215146921	0	5.8172208410459	10.4884651789203	84.0487385835272	5.02263331374133	16.7207877099161	0	101.9	17.1531909622979	13.9794894158185	0	10.7165613085898	28.5209734367027	11.4525912829264	29.0777477121431	42.7255224855342	6.06636706846161	20.3834274542018	16.3378028440326	20.9356749244965	5.71024924899349	32.1856123284228	7.48466062059703	0.544453154425252	-0.15743928986591	15.4838016646888	4.75743179268653	0	0	0	34	2	8	0	0	0	2	3	5	6	2	10	5	0	0	0	5	4.9459	125.3649	5.10902040301031
CHEMBL4168619	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O	12.7156513055814	-0.61097511800013	12.7156513055814	0.222766586317723	0.394173075938941	457.877	441.749	457.094167052	162	0	0.27970415186768	-0.456543499522267	0.456543499522267	0.27970415186768	1	1.78787878787879	2.57575757575758	35.4956920352224	10.2402359828813	2.14068265067981	-2.09579496175644	2.28481946004195	-2.24989231990984	6.30132977341073	0.101476035555002	1.32744572330216	1508.22572096121	22.7858818036303	17.0272538995555	17.7831828455739	16.0636832835128	9.94013193864769	10.3180964116569	7.07918623768755	7.51562201815953	4.8746531661261	5.12662948146559	3.25062571986819	3.37661387753793	-4.43	55677358.8490584	20.4714335246755	8.60109158498	4.3235118072646	191.985539642759	15.0376300787536	17.1462008873355	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	9.66578145609239	5.09868180830104	0	11.6009398902325	60.6636706846161	35.3669173717257	11.0736104891484	9.53140013787187	34.2289073295001	0	19.7484417853406	0	0	5.31678860400633	106.260457352479	0	17.1864099412514	15.4824419497069	5.68738627468356	11.4990236665678	11.6009398902325	25.6556215146921	0	0	10.4884651789203	90.1151056519888	5.02263331374133	16.7207877099161	0	101.9	11.335970121252	9.58907436814364	0	5.69392799484846	27.8964295296763	11.0334014352325	16.9450135752199	66.9909907593807	6.06636706846161	20.3834274542018	16.3378028440326	7.3835072543734	5.91626776751201	32.2299876221132	8.31653754960937	1.19522817626224	0.638006990461076	18.6506530131041	4.94758940434231	0	0	0	33	2	8	0	0	0	2	3	5	6	2	9	5	0	0	0	5	4.8068	125.4069	4.48958905198982
CHEMBL4161381	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccccc2)ccc1=O	12.6826471903551	-0.58600512485884	12.6826471903551	0.191374862961714	0.442106330444798	423.432	406.296	423.133139404	156	0	0.27970415186757	-0.456543499522267	0.456543499522267	0.27970415186757	0.96875	1.78125	2.59375	16.4810094895523	10.240395991962	2.13919830227349	-2.09449958938847	2.28438774731005	-2.24981098116087	6.02235082670883	0.101476181650819	1.33062987723993	1456.80557675108	21.9156383156272	16.7266396957359	16.7266396957359	15.6698364333955	9.84046609962012	9.84046609962012	6.93831861664118	6.93831861664118	4.80422056401192	4.80422056401192	3.23752894521246	3.23752894521246	-4.72	39356417.6850357	19.2558014403359	8.19156088851153	3.84217575009828	181.682273415877	15.0376300787536	17.1462008873355	5.69392799484846	5.42879039190054	5.90717972935151	0	9.58907436814364	9.66578145609239	5.09868180830104	0	18.1991012053848	48.5309365476929	30.3442840579844	11.0736104891484	9.53140013787187	22.6279674392676	0	19.7484417853406	0	0	5.31678860400633	107.304191107199	0	17.1864099412514	15.4824419497069	5.68738627468356	11.4990236665678	0	25.6556215146921	0	0	10.4884651789203	96.1814727204504	0	16.7207877099161	0	101.9	11.335970121252	9.58907436814364	0	5.69392799484846	17.1864099412514	16.7207877099161	16.9450135752199	42.7255224855342	36.3982024107697	20.3834274542018	4.73686295380005	7.42983126545932	0	32.1694625602709	7.77351690936254	1.35179420315384	0.681543381973022	21.1022561153418	4.99159556443862	0	0	0	32	2	8	0	0	0	2	3	5	6	2	8	5	0	0	0	5	4.1534	120.3969	4.82477819965695
CHEMBL3775648	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)c(F)c2)c1C(F)(F)F	13.7825054045328	-5.0765513962958	13.7825054045328	0.156824858909997	0.311454569040283	500.387	487.283	500.102014756	182	0	0.435430869013823	-0.456543499522267	0.456543499522267	0.435430869013823	1	1.77777777777778	2.5	19.413288314236	10.2069599334976	2.41757321499196	-2.11668885213264	2.33571737274802	-2.20887085807137	6.0338070880713	-0.142695559229523	1.37936708602097	1576.47471386615	25.4490185104468	17.8460262890596	17.8460262890596	17.2025285038466	10.2020028461756	10.2020028461756	7.42423502686268	7.42423502686268	5.061779471936	5.061779471936	3.43476320207462	3.43476320207462	-4.81	166275539.486235	22.9563621370644	8.75977600393876	4.33032759368083	197.89098443428	15.0376300787536	17.1462008873355	23.0222976717887	0	5.90717972935151	6.17629851744348	4.79453718407182	18.446611551442	13.1712451430245	5.09868180830104	5.21338509565487	48.5309365476929	24.1474404863713	11.0736104891484	31.483475376246	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	90.0132884311694	0	17.1864099412514	10.0536515578064	27.6394615130577	11.4990236665678	0	30.869006610347	6.17629851744348	11.6344416820918	16.1823931737687	66.9909907593807	0	16.7207877099161	0	97.72	40.7931621932673	26.7466124224459	0	10.3691892098287	29.2789350242588	11.4525912829264	24.2654682738464	24.5264212801494	0	25.5968125498566	4.73686295380005	74.1728219947924	0	19.7566019568741	9.73427872436044	-2.25191878708505	-2.89874346885814	11.3734377904481	-1.80314487719861	0	0	0.043478260869565	36	2	8	0	0	0	2	3	5	6	2	13	5	0	0	0	5	5.4852	116.8399	5.13608262304214
CHEMBL3774862	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F	13.7757026834443	-4.94805555351424	13.7757026834443	0.09776034458803	0.329501464778036	482.397	468.285	482.111436568	176	0	0.435430851806926	-0.456543499522267	0.456543499522267	0.435430851806926	1	1.74285714285714	2.45714285714286	19.4132662724324	10.209666896841	2.41628303887683	-2.1148401977281	2.33349567655511	-2.20795752547305	6.03379069646558	-0.142689763925087	1.36787553774576	1508.10948234774	24.5787750224437	17.54541208524	17.54541208524	16.7918449013236	10.0963539430043	10.0963539430043	7.30224008846585	7.30224008846585	4.98522140847224	4.98522140847224	3.40026675478461	3.40026675478461	-4.74	113695639.114079	22.0720590832305	8.55617829777194	4.4046330570467	193.725449031354	15.0376300787536	22.9634217283814	11.3878559896969	0	5.90717972935151	6.17629851744348	4.79453718407182	14.0561965037672	13.1712451430245	5.09868180830104	5.21338509565487	60.6636706846161	18.0810734179097	11.0736104891484	27.0930603285711	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	90.2624346585851	0	17.1864099412514	10.0536515578064	23.2490464653828	11.4990236665678	0	30.869006610347	6.17629851744348	5.8172208410459	16.1823931737687	73.0573578278423	0	16.7207877099161	0	97.72	29.2885550775378	22.3561973747711	0	11.3747725493671	21.8280038224807	29.6516924883112	12.1327341369232	30.592788348611	6.06636706846161	25.5968125498566	4.73686295380005	60.7909624942335	0	19.7938399048856	10.0385668400697	-1.53070678490037	-0.74353591365083	13.7053648821237	-1.63782475609461	0	0	0.043478260869565	35	2	8	0	0	0	2	3	5	6	2	12	5	0	0	0	5	5.3461	116.8819	5.54821356447571
CHEMBL3775026	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccccc2)c1C(F)(F)F	13.770494350111	-4.84938952460268	13.770494350111	0.13473965541197	0.372342821340086	464.407	449.287	464.12085838	170	0	0.435430851677944	-0.456543499522267	0.456543499522267	0.435430851677944	1	1.76470588235294	2.5	19.4132468737053	10.2113305798419	2.41580514085247	-2.11388073817201	2.33238700686473	-2.20763613994591	6.03377942042137	-0.142689690107624	1.36629837914462	1459.89556605208	23.7085315344407	17.2447978814204	17.2447978814204	16.3979980512063	9.9966881039767	9.9966881039767	7.16137246741948	7.16137246741948	4.91478880635805	4.91478880635805	3.38716998012889	3.38716998012889	-4.67	80424771.5821753	21.1901770168016	8.35356732472102	4.05806041582151	189.559913628428	15.0376300787536	17.1462008873355	11.3878559896969	0	5.90717972935151	6.17629851744348	4.79453718407182	9.66578145609239	13.1712451430245	5.09868180830104	23.4124863010397	48.5309365476929	18.0810734179097	11.0736104891484	22.7026452808963	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	90.5115808860008	0	17.1864099412514	10.0536515578064	18.858631417708	11.4990236665678	0	30.869006610347	6.17629851744348	0	16.1823931737687	79.1237248963039	0	16.7207877099161	0	97.72	23.4713342364919	17.9657823270963	0	11.3747725493671	21.8280038224807	5.3862242144648	24.2654682738464	48.7918895539958	6.06636706846161	25.5968125498566	4.73686295380005	47.7745695958657	0	19.8267529379556	10.27416801459	-1.01865654420625	0.013353592665809	17.3860143223006	-1.50620191917141	0	0	0.043478260869565	34	2	8	0	0	0	2	3	5	6	2	11	5	0	0	0	5	5.207	116.9239	5.44733178388781
CHEMBL3774870	O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccccc2F)c1C(F)(F)F	14.0889733560028	-5.02355619126935	14.0889733560028	0.192070263290502	0.329501464778036	482.397	468.285	482.111436568	176	0	0.435433040976363	-0.456543499522267	0.456543499522267	0.435433040976363	1.02857142857143	1.8	2.54285714285714	19.4132677403783	10.2078290576668	2.42010269302726	-2.11799503901137	2.33720764819981	-2.21107108805251	6.03382262738872	-0.142722647472207	1.38130278221869	1525.35948234774	24.5787750224437	17.54541208524	17.54541208524	16.8086816537292	10.102337007148	10.102337007148	7.27723486298946	7.27723486298946	4.9946649429159	4.9946649429159	3.42936580194525	3.42936580194525	-4.74	115048257.638258	22.0720590832305	8.55617829777194	4.28187898213851	193.725449031354	15.0376300787536	28.650808003065	11.3878559896969	0	5.90717972935151	6.17629851744348	4.79453718407182	14.0561965037672	13.1712451430245	5.09868180830104	17.3461192325781	48.5309365476929	18.0810734179097	5.3862242144648	27.0930603285711	22.6279674392676	0	24.9618268809955	0	6.17629851744348	5.31678860400633	90.2624346585851	0	17.1864099412514	10.0536515578064	23.2490464653828	11.4990236665678	0	30.869006610347	6.17629851744348	5.8172208410459	16.1823931737687	73.0573578278423	0	16.7207877099161	0	97.72	34.9759413522214	22.3561973747711	0	10.3691892098287	17.1462008873355	17.518958351388	36.3982024107697	24.5264212801494	0	25.5968125498566	4.73686295380005	61.5290453625632	0	19.7842026457799	9.86386354558015	-2.13035857609926	-1.12583647929874	14.2175339348394	-1.72178376669801	0	0	0.043478260869565	35	2	8	0	0	0	2	3	5	6	2	12	5	0	0	0	5	5.3461	116.8819	5.43297363384094
CHEMBL1448	O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O	12.0358882905014	-0.633561980347695	12.0358882905014	0.013025793650794	0.661180449847448	327.123	319.059	325.986112096	108	0	0.270570702345253	-0.507119704415209	0.507119704415209	0.270570702345253	1.19047619047619	1.9047619047619	2.52380952380952	35.4967841107527	10.1518996520561	2.15040700370658	-2.08300803626029	2.28192712891745	-2.12122810608817	6.34016159036891	-0.384419303353154	2.27399675555254	734.106353820112	15.5685496218228	10.3392026235477	11.8510605155846	9.87991785310972	5.6205183288364	6.37644727485485	4.03685415579826	4.88049006301085	2.61491312211262	3.16271923338865	1.5987385244574	1.99287026885359	-2.31	42566.8191578588	15.0859802536059	5.98658853714561	3.41885454515908	128.618565652069	10.423315998847	5.74951183328391	0	0	11.5945660040351	0	14.9088554528374	0	0	0	23.201879780465	24.2654682738464	17.1553674506645	21.1967821289396	14.8243756277302	40.4838320591837	0	0	0	0	5.31678860400633	62.1212387987149	0	5.74951183328391	5.31678860400633	11.3747725493671	5.74951183328391	23.201879780465	15.9370181730099	0	10.1143182687656	10.3579886757688	36.3982024107697	10.0452666274827	0	0	92.47	10.8304907781692	20.0153828476781	0	32.7330025018307	0	6.06636706846161	30.331835342308	0	0	5.31678860400633	23.201879780465	0	11.6269735808057	22.0410582448723	22.9764726327731	-0.035033908625178	-0.874363714621651	7.65378205368465	0	0	0	0	21	2	6	0	0	0	2	0	2	4	2	8	3	0	0	0	2	3.8595	79.1764	4.93181413825384
CHEMBL188589	O=C(Nc1ccc2nc(NC(=O)C3CC3)sc2c1)c1c(Cl)cccc1Cl	12.4751917442827	-0.38266208193562	12.4751917442827	0.019392330595399	0.625453627742257	406.294	393.19	405.010553016	132	0	0.258195429774367	-0.321851636738592	0.321851636738592	0.258195429774367	1.07692307692308	1.80769230769231	2.5	35.4968369507014	10.1688082813479	2.2970312069792	-2.07884538950198	2.33024619102894	-2.12553963564295	7.21932335094102	-0.116837790507916	1.54882224639683	1010.19815464333	18.2587840661348	13.3835528596105	15.7119073325751	12.508040390847	7.97889717252833	9.55132269947451	6.01582921293876	7.86087834834634	4.01440372729392	5.57794540283639	2.51714736936728	3.99430115996418	-2.15	1454776.61947043	17.2731765550389	6.86961559108892	3.53318223791089	162.878353548175	10.6335772080127	0	5.13155847983933	5.90717972935151	5.90717972935151	0	9.58907436814364	4.98397852094721	0	0	40.6050327268614	43.1734785881601	11.605292320845	25.825338753265	9.58907436814364	67.388590505711	0	4.98397852094721	5.91790604616139	12.841643245852	10.6335772080127	52.0069205299493	0	0	10.6335772080127	10.8189447545229	0	34.5386656583998	16.7983379796502	4.79453718407182	5.91790604616139	23.1996319216208	36.3982024107697	10.0452666274827	10.2166206340854	0	71.09	0	9.58907436814364	0	23.2957169965614	20.8642113820055	23.0582638799374	11.3367858779347	30.331835342308	6.06636706846161	15.6175557289599	23.201879780465	0.860326383639876	13.5168907475906	28.7345758390213	6.78029414003176	1.59231327495968	-0.240833795500101	10.2613673413137	1.88395495783205	0	0	0.166666666666667	26	2	5	1	0	1	2	1	3	4	2	8	4	1	0	1	4	5.2039	105.3889	5.69680394257951
CHEMBL2263481	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(-n2nc3c(c2-c2cccs2)Cc2ccccc2-3)cc1	12.7925949175237	-4.05797441578917	12.7925949175237	0.01650172401886	0.310704762280549	512.616	492.456	512.0976825	178	0	0.332636104798272	-0.307172356014813	0.332636104798272	0.307172356014813	0.888888888888889	1.63888888888889	2.38888888888889	32.233289471781	10.1043749363917	2.28458916730552	-2.11078428237936	2.42870332556949	-2.33862214870594	7.89685717521616	0.256281494384992	1.31400682716727	1675.14432002028	24.7000953660034	18.8803797315398	20.5133728933952	17.4931330655967	11.228202227113	13.5910182859623	8.3183451151404	10.9484415495488	6.02808943426066	8.25156497278256	4.40891746494717	6.09843666933636	-4.21	308389145.606766	22.2664165841832	8.77885695375018	3.97751322214029	211.653452106064	5.31678860400633	0	0	0	10.0232911534076	6.03111451233807	0	22.616231967998	5.09868180830104	11.3367858779347	48.5309365476929	53.4080837413942	23.2351108810036	26.8478729335996	13.2123341684008	33.078577818364	0	14.5025796078983	0	11.3163050984438	5.31678860400633	107.502471780784	0	27.5158409497788	10.0388834684584	10.4819234587554	0	11.3367858779347	24.2293962401132	16.4441127763336	0	11.126902983394	101.271052272908	0	27.5158409497788	0	93.09	16.0544056657457	13.2123341684008	0	4.89548347551778	5.68738627468356	39.5001140644018	17.6961856286202	53.801355357166	28.2609669109959	28.2379846738433	5.09868180830104	29.5165175734282	1.63794321948195	13.3056840079468	9.4861706846642	6.72016399960087	0	26.5108910507538	0.79727054658003	0	-4.05797441578917	0.037037037037037	36	2	7	1	0	1	3	2	5	6	2	9	5	0	0	0	6	5.6824	140.9012	4.98296666070122
CHEMBL2263479	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC3C2c2cccnc2)cc1	12.8267095699402	-4.0669741425802	12.8267095699402	0.01872292268351	0.40487044920703	509.591	486.407	509.152160596	184	0	0.33263610479825	-0.307172356014813	0.33263610479825	0.307172356014813	0.891891891891892	1.64864864864865	2.40540540540541	32.2332728034558	9.90685155781821	2.43654020091138	-2.2725166040936	2.45523510226114	-2.33926939115937	7.89685455305827	0.256281004385925	1.27457455344548	1590.15928150205	25.4072021471899	19.6513958441448	20.4678924250725	17.9931330655967	11.8434193299655	13.3265825775599	8.94831965027602	10.6307218916855	6.64066813680535	7.98756024886845	4.99927838547924	5.90662071923507	-4.5	476218363.374463	22.932	9.17937974782677	4.3373086507654	214.282696519534	5.31678860400633	0	0	0	10.0232911534076	6.03111451233807	9.99289104490174	17.9344290328528	5.10140752573972	0	48.5309365476929	60.0122940855513	29.5624309557681	22.33639558212	13.2123341684008	33.1408632178835	0	9.7060733853993	11.0193135719011	17.3581459275917	10.3257011279609	120.079547645241	0	0	15.047795992413	16.1693097334389	0	0	25.1445750203849	16.4441127763336	5.91790604616139	22.7321953042389	113.386084171408	0	0	0	103.76	16.0544056657457	13.2123341684008	0	16.8552303508271	5.68738627468356	28.9467958837743	17.6961856286202	48.6614130508444	35.471224369414	27.1555961263288	5.10140752573972	27.7142197758273	0	16.5592922905081	9.46037028488813	5.73739502135643	0.160516907579584	26.3798802729251	4.47196625616217	0	-4.0669741425802	0.107142857142857	37	2	8	1	1	2	3	1	4	6	2	9	5	0	0	0	6	4.7299	141.8542	4.44129142946683
CHEMBL3618278	O=C(Nc1ccccc1)c1csc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n1	12.6132715335841	-0.20962734906829	12.6132715335841	0.20962734906829	0.327481111179415	443.959	425.815	443.085910876	152	0	0.274653199215504	-0.342318943482084	0.342318943482084	0.274653199215504	0.967741935483871	1.70967741935484	2.51612903225806	35.495692224146	10.1596849466848	2.16262949407982	-2.05183746610817	2.33046116266975	-2.11531313162296	7.13042061960921	0.101822312930634	1.46528553500706	1356.83960979678	21.2085315344407	16.4562490639678	18.028674590914	15.1698364333955	9.81848457291933	11.0761018571835	7.17233939906893	8.46687803139894	5.05365024864807	6.18119876098997	3.55287454920125	4.50254678532541	-3.41	25180971.5661534	19.5474055485561	8.37760200940307	4.10417141932648	188.308028167718	9.88388825179769	10.7015516917012	0	0	5.90717972935151	0	4.79453718407182	4.98397852094721	0	11.3367858779347	60.1318764379254	35.895286834005	45.2980587601945	0	4.79453718407182	45.4352167042834	0	9.55107816873857	0	6.54475640591258	5.31678860400633	106.719691032367	0	10.5710751885498	5.31678860400633	5.68738627468356	0	22.9377257681672	15.4582578980901	6.54475640591258	0	16.0519166706173	90.4396782320799	5.02263331374133	21.4740001206308	0	46.92	0	4.79453718407182	0	5.90717972935151	5.69392799484846	38.7287761149683	16.9002373696317	5.38006277046592	66.7300377530777	33.1974444812812	11.6009398902325	2.20735951016209	7.5016613332528	17.2476553441178	7.35925841688322	4.47688344604742	-0.20962734906829	25.5265359788626	2.10812263794407	0.726595126242666	0	0.04	31	1	4	0	0	0	3	2	5	4	1	6	5	0	0	0	5	6.7188	127.9952	4.11690664142431
CHEMBL463037	O=C(Nc1ccccc1OC(F)(F)F)Nc1n[nH]c2ccccc12	12.3737828038182	-4.85450859530247	12.3737828038182	0.118364564961787	0.673446936048619	336.273	325.185	336.083410252	124	0	0.572670675323673	-0.403561742066971	0.572670675323673	0.403561742066971	1.04166666666667	1.75	2.54166666666667	19.4224447689415	10.2319160948209	2.31813972576354	-2.13400326541405	2.29750726593506	-2.22143717504002	6.04509956554201	-0.273913302054974	1.75785615455175	876.281709647369	17.1564897705629	12.0164057489724	12.0164057489724	11.4216348548854	6.78123327908885	6.78123327908885	4.74088375205845	4.74088375205845	3.06322013106927	3.06322013106927	2.10343628095169	2.10343628095169	-3.23	296717.267095915	15.6575487995612	6.10763525473975	3.56580595007956	133.168705962	10.0536515578064	0	11.5673746111189	0	0	12.3934733713685	10.4154704123074	4.79453718407182	5.09868180830104	13.1712451430245	24.2654682738464	24.2654682738464	5.3862242144648	11.2040869922998	22.7026452808963	28.4392884969377	0	10.1973636166021	0	6.36235885903038	10.6335772080127	48.5309365476929	0	5.74951183328391	15.3704401618127	29.4710313796149	5.74951183328391	0	22.5908369879705	0	0	0	48.5309365476929	0	10.9029249320811	0	79.04	18.1429852046524	17.9657823270963	0	11.5052490525186	10.9029249320811	6.06636706846161	18.1991012053848	24.2654682738464	0	25.5678037784148	0	40.9962089399685	0	12.0284230914588	12.139436365736	0.597936258933734	-0.245965989019064	11.5884699282245	-4.85450859530247	0	0	0.066666666666667	24	3	6	0	0	0	2	1	3	3	3	9	3	0	0	0	3	4.1055	81.8601	4.50307035192679
CHEMBL49642	O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	12.8149830764874	-0.68000371248387	12.8149830764874	0.371407085467933	0.401733950565937	389.842	373.714	389.093104432	138	0	0.296348826830887	-0.342282586628778	0.342282586628778	0.296348826830887	0.964285714285714	1.67857142857143	2.42857142857143	35.4956917593576	10.0951832167514	2.21363209150174	-2.05251832697425	2.23561668798061	-2.22267296632087	6.47955992993733	-0.111967904669972	1.66036275043537	1151.60415923152	19.5098609216914	14.8015485255886	15.557477471607	13.6141935407296	8.6966246952567	9.07458916826593	6.33342823588623	6.76986401635822	4.44380561636782	4.6957819317073	3.09045937239223	3.21644753006197	-3.44	3745857.36823673	17.9481837963772	7.66197818061365	3.65557308994652	166.137034905683	9.88388825179769	0	0	0	11.6904246757164	0	14.5730528890909	0	0	0	41.9327752325406	35.895286834005	46.7482316412578	5.563451491697	9.58907436814364	39.8816757727136	0	9.55107816873857	0	6.54475640591258	5.31678860400633	95.4037376965907	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	21.241502844455	11.3392935899844	0	15.9214401674658	79.2542013994553	5.02263331374133	10.9029249320811	0	63.99	11.6904246757164	9.58907436814364	0	0	22.8182274860345	16.4663764237781	0	30.7232648517624	53.0980361954842	10.3007671249535	11.6009398902325	1.96381141345427	5.95691890728427	29.1690233243883	4.03071810121647	2.83080773519992	-1.26068115012559	18.350246555601	4.83719483755649	0.566404719869276	0	0.045454545454546	28	1	5	0	0	0	2	2	4	4	1	6	5	0	0	0	4	4.5594	109.6892	6.39794000867204
CHEMBL4159995	O=C(Nc1ccncc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1	12.6965666017525	-0.377316997792355	12.6965666017525	0.083216038113086	0.655772063831061	417.852	401.724	417.088019052	148	0	0.255159687191654	-0.376457647060269	0.376457647060269	0.255159687191654	0.866666666666667	1.5	2.16666666666667	35.4957056588508	9.92162313092135	2.30449954668505	-2.18550491152657	2.26950589785697	-2.28378316743057	6.49455148569913	0.097418121238711	1.44272902924583	1171.81242537666	21.087211190881	15.6852329513628	16.4411618973813	14.5417138956582	9.16759364297312	9.54555811598234	6.63330399992984	7.01126847293907	4.68582463923646	5.04644966897443	3.10604306108117	3.3604797998611	-3.77	8108150.0169778	19.5422768225251	8.30580854234131	3.85618848568107	177.147014907467	10.6335772080127	10.7293256651694	0	11.5664898927299	5.90717972935151	0	19.3675900731627	0	0	0	47.9991423010022	29.8289197655434	41.3161842989133	0	14.3836115522155	34.7619957869975	0	10.3007671249535	0	6.54475640591258	5.31678860400633	106.0404894598	0	0	10.6335772080127	5.68738627468356	0	11.6009398902325	22.4576481430286	6.54475640591258	0	36.6374175190035	83.7866834930117	0	0	0	88.16	0	14.3836115522155	0	34.7477516931634	22.3777407497746	5.563451491697	0	73.0573578278423	0	15.6175557289599	11.6009398902325	0	6.15514848020935	41.3424637873541	5.63422588446943	2.69471482327794	-0.933175523909372	16.9133950621026	3.19422552865749	0.276779735616316	0	0.043478260869565	30	2	6	1	0	1	2	1	3	5	2	7	5	0	0	0	4	3.9531	113.4539	2.60205999132796
CHEMBL4446129	O=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	13.2136603643515	-0.294181311413454	13.2136603643515	0.294181311413454	0.321066980703637	465.365	451.253	464.026537428	152	0	0.260805575854396	-0.297685528543534	0.297685528543534	0.260805575854396	0.935483870967742	1.67741935483871	2.45161290322581	35.4967855421319	10.0840654223947	2.19876022066752	-2.02595560028222	2.30051972085727	-2.1161808733875	7.21946958577175	0.10226556327433	1.54345632735582	1394.66426438865	21.3716682412572	15.9196198129112	18.2479742858758	15.0636832835128	9.35172280332838	10.9241483302746	6.76358187951935	8.66710232238968	4.6682056824623	6.08887998778327	3.19043049848131	4.45338759082784	-3.19	21604060.38036	19.7545562554546	8.15071186701973	4.05296499945072	191.434453829555	0	5.69392799484846	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	64.8705010007078	42.4645694792313	21.8055616907927	21.4674584004659	4.79453718407182	55.794024501676	0	14.7644632643934	0	0	5.31678860400633	94.6019665123321	0	16.944765761229	5.31678860400633	5.13155847983933	0	34.5386656583998	20.6716429937449	0	0	10.3579886757688	78.9932483931524	10.0452666274827	27.1613863953144	0	59.81	0	4.79453718407182	0	5.90717972935151	26.4342045938674	21.4674584004659	11.3367858779347	29.0777477121431	54.5973036161545	15.3994489332546	23.201879780465	2.59487689111968	13.468922099857	17.6952222494361	9.31622263111716	3.41662043189806	-0.294181311413454	22.3035112109753	1.72102801923238	0	0	0	31	1	5	0	0	0	3	2	5	5	1	8	4	0	0	0	5	6.7081	126.5932	5.4907974776689
CHEMBL4465698	O=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	13.4277510461623	-0.356129665112384	13.4277510461623	0.35439792069091	0.356124101297058	448.91	434.798	448.056087968	152	0	0.260805575908933	-0.297685528543448	0.297685528543448	0.260805575908933	1.03225806451613	1.80645161290323	2.58064516129032	35.4956922803908	10.0819931724736	2.19936445309977	-2.02393329190129	2.29798258353401	-2.11635410824947	7.21946258138119	0.102265125396191	1.54345632735582	1396.66426438865	21.3716682412572	15.9196198129112	17.4920453398574	15.0636832835128	9.35172280332838	10.5461838572653	6.76358187951935	8.2306665419177	4.6682056824623	5.83690367244379	3.19043049848131	4.32739943315809	-3.55	21604060.38036	19.4156708986177	7.94017022366261	3.92753578234942	185.296723005599	0	11.5111488358944	5.13155847983933	0	5.90717972935151	0	10.1113257880782	14.0561965037672	5.09868180830104	0	41.1368269735521	54.5973036161545	16.7829283770514	21.4674584004659	9.18495223174664	44.1930846114435	0	14.7644632643934	0	0	5.31678860400633	95.3965540396367	0	16.944765761229	5.31678860400633	9.52197352751415	0	22.9377257681672	20.6716429937449	0	5.8172208410459	10.3579886757688	78.9932483931524	5.02263331374133	27.1613863953144	0	59.81	0	9.18495223174664	0	11.7244005703974	26.9750227718231	15.9040069087689	23.469520014858	35.1441147806047	36.3982024107697	15.3994489332546	11.6009398902325	15.9348578755536	7.381034612267	17.6150716979051	8.51402386197518	2.998657958843	-0.711074865414727	20.7182758396385	1.6602641303435	0	0	0	31	1	5	0	0	0	3	2	5	5	1	8	4	0	0	0	5	6.1938	121.5412	5.49894073778225
CHEMBL4445854	O=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccccc1	13.1727867360936	-0.262789588057445	13.1727867360936	0.262789588057445	0.376968580618473	430.92	415.8	430.06550978	146	0	0.260805575799623	-0.29768552854362	0.29768552854362	0.260805575799623	0.966666666666667	1.7	2.46666666666667	35.4956922076101	10.085083124494	2.19639791349625	-2.01993133647239	2.29651665992415	-2.11607730256299	7.21946125928047	0.102265601667123	1.53956186677218	1345.93098840621	20.5014247532541	15.6190056090916	17.1914311360378	14.6698364333955	9.2520569643008	10.4465180182378	6.62271425847298	8.08979892087133	4.59777308034811	5.7664710703296	3.17869473802479	4.31566367270158	-3.48	15277343.4699636	18.5423938409637	7.74125351861405	3.58395416674417	181.131187602673	0	5.69392799484846	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	71.4686623158601	30.331835342308	16.7829283770514	21.4674584004659	4.79453718407182	44.1930846114435	0	14.7644632643934	0	0	5.31678860400633	95.6457002670524	0	16.944765761229	5.31678860400633	5.13155847983933	0	22.9377257681672	20.6716429937449	0	0	10.3579886757688	85.059615461614	5.02263331374133	27.1613863953144	0	59.81	0	4.79453718407182	0	5.90717972935151	21.4115712801261	21.4674584004659	11.3367858779347	16.9450135752199	72.7964048215393	15.3994489332546	11.6009398902325	2.63528076884769	7.44424873660667	17.6601980243004	8.7590569658552	3.62795062047963	-0.262789588057445	24.8332875071573	1.74721140925506	0	0	0	30	1	5	0	0	0	3	2	5	5	1	7	4	0	0	0	5	6.0547	121.5832	5.43297363384094
CHEMBL4573769	O=C(Nc1nc2ccc(F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	13.477451728954	-0.354945200302343	13.477451728954	0.344269754764954	0.356124101297058	448.91	434.798	448.056087968	152	0	0.26080557587253	-0.297685523214884	0.297685523214884	0.26080557587253	1.03225806451613	1.80645161290323	2.58064516129032	35.4956922518673	10.084064839535	2.19908972060318	-2.02594559033831	2.29085156903166	-2.11618299740911	7.219059225961	0.102264820793668	1.54345632735582	1396.66426438865	21.3716682412572	15.9196198129112	17.4920453398574	15.0636832835128	9.35172280332838	10.5461838572653	6.76358187951935	8.2306665419177	4.6682056824623	5.85378288499554	3.19043049848131	4.20220841847775	-3.55	21604060.38036	19.4156708986177	7.94017022366261	3.92753578234942	185.296723005599	0	11.5111488358944	5.13155847983933	0	5.90717972935151	0	10.1113257880782	14.0561965037672	5.09868180830104	0	53.2695611104753	42.4645694792313	16.7829283770514	21.4674584004659	9.18495223174664	44.1930846114435	0	14.7644632643934	0	0	5.31678860400633	95.3965540396367	0	16.944765761229	5.31678860400633	9.52197352751415	0	22.9377257681672	20.6716429937449	0	5.8172208410459	10.3579886757688	78.9932483931524	5.02263331374133	27.1613863953144	0	59.81	0	9.18495223174664	0	11.7244005703974	31.6281919142115	11.2508377663806	23.469520014858	29.0777477121431	42.4645694792313	15.3994489332546	11.6009398902325	15.797133486924	7.23471347503784	17.5391865841412	8.44889954550139	3.11501926308309	-0.699214955067297	20.9932345811474	1.6821391303435	0	0	0	31	1	5	0	0	0	3	2	5	5	1	8	4	0	0	0	5	6.1938	121.5412	5.23732143627256
CHEMBL4534317	O=C(Nc1nc2ccc(F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	13.4601677783368	-0.415709089191232	13.4601677783368	0.30638694675401	0.397524114918903	432.455	418.343	432.085638508	152	0	0.260805575927067	-0.297685523214798	0.297685523214798	0.260805575927067	0.935483870967742	1.67741935483871	2.45161290322581	32.1335493953718	10.0819926184542	2.19969055127286	-2.02392270582456	2.28729578367064	-2.11635622157326	7.21905239292798	0.102264383881979	1.54345632735582	1394.66426438865	21.3716682412572	15.9196198129112	16.7361163938389	15.0636832835128	9.35172280332838	10.1682193842561	6.76358187951935	7.79423076144571	4.6682056824623	5.60180656965605	3.19043049848131	4.07622026080801	-3.91	21604060.38036	19.0772477221683	7.73146840534483	3.80387839169142	179.158992181644	0	17.3283696769402	5.13155847983933	0	5.90717972935151	0	10.1113257880782	18.446611551442	5.09868180830104	0	29.5358870833196	54.5973036161545	11.7602950633101	21.4674584004659	13.5753672794215	32.5921447212109	0	14.7644632643934	0	0	5.31678860400633	96.1911415669412	0	16.944765761229	5.31678860400633	13.912388575189	0	11.3367858779347	20.6716429937449	0	11.6344416820918	10.3579886757688	78.9932483931524	0	27.1613863953144	0	59.81	5.90717972935151	13.5753672794215	0	11.6344416820918	32.1690100921671	5.68738627468356	35.6022541517812	29.0777477121431	30.331835342308	15.3994489332546	0	29.1025465701234	1.1813938886824	17.4590360326102	7.68638331604196	2.69705679002802	-1.15579104875111	19.4079992098106	1.62137524145461	0	0	0	31	1	5	0	0	0	3	2	5	5	1	8	4	0	0	0	5	5.6795	116.4892	5.27901425584626
CHEMBL4446068	O=C(Nc1nc2ccc(F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccccc1	13.4584670980647	-0.333770486023927	13.4584670980647	0.323553476946334	0.419997938448459	414.465	399.345	414.09506032	146	0	0.260805575817757	-0.29768552321497	0.29768552321497	0.260805575817757	0.966666666666667	1.7	2.46666666666667	32.133549294655	10.0850825269898	2.19673919834512	-2.01991936766262	2.28527999750826	-2.11607943192729	7.21905110383086	0.102264859071292	1.53956186677218	1345.93098840621	20.5014247532541	15.6190056090916	16.4355021900193	14.6698364333955	9.2520569643008	10.0685535452285	6.62271425847298	7.65336314039935	4.59777308034811	5.53137396754187	3.17869473802479	4.0644845003515	-3.84	15277343.4699636	18.2052370733629	7.53089109430792	3.46448820086567	174.993456778718	0	11.5111488358944	5.13155847983933	0	5.90717972935151	0	10.1113257880782	14.0561965037672	5.09868180830104	0	59.8677224256276	30.331835342308	11.7602950633101	21.4674584004659	9.18495223174664	32.5921447212109	0	14.7644632643934	0	0	5.31678860400633	96.4402877943569	0	16.944765761229	5.31678860400633	9.52197352751415	0	11.3367858779347	20.6716429937449	0	5.8172208410459	10.3579886757688	85.059615461614	0	27.1613863953144	0	59.81	0	9.18495223174664	0	11.7244005703974	26.6055586004702	11.2508377663806	23.469520014858	16.9450135752199	60.6636706846161	15.3994489332546	0	15.8185527337627	1.22902474267689	17.5041623590054	7.90107588133968	3.32634945166466	-0.657323962970261	23.5031696074881	1.70832252036617	0	0	0	30	1	5	0	0	0	3	2	5	5	1	7	4	0	0	0	5	5.5404	116.5312	5.48811663902113
CHEMBL2429926	O=C(Nc1nc2ccc(N3C(=O)Cc4ccc(F)cc4C3=O)cc2s1)C1CC1	13.5742855680069	-0.544560230083769	13.5742855680069	0.028426570076794	0.688538631891023	395.415	381.303	395.073990528	140	0	0.264961835267239	-0.301703690800003	0.301703690800003	0.264961835267239	1.17857142857143	2	2.78571428571429	32.1335491968596	9.97515843214858	2.32862731086702	-2.26407956953914	2.34283268176679	-2.42075553584095	7.21935797667224	-0.117850270288892	1.48642736834811	1168.71234698547	19.4134846045141	14.5681570537516	15.3846536346793	13.4912036384414	8.86598319154842	9.68247977247615	6.94711713796817	7.97776601989454	4.90498332777586	5.83858421496961	3.29768531343987	4.19953069190821	-3.13	4934069.29321578	17.0014927864228	6.20115531886709	2.85761356399124	162.532903159241	5.31678860400633	5.8172208410459	5.13155847983933	11.814359458703	5.90717972935151	0	14.3836115522155	14.2743032994725	0	0	17.4031529463964	48.7369300798571	11.4813575378584	22.3248285316949	18.7740265998903	50.0938904545975	0	4.98397852094721	5.91790604616139	19.262464868778	10.2166983348568	53.3423262352095	0	0	10.2166983348568	15.2093598021977	0	11.3367858779347	22.7055177090017	16.0098959910697	11.7351268872073	28.7630834133178	36.3982024107697	0	10.2166206340854	0	79.37	11.7244005703974	18.7740265998903	0	29.7165386194874	21.8990969638361	28.5078399616332	23.469520014858	18.1991012053848	0	10.3007671249535	0	14.3189486338505	1.28714380196523	42.7609574149881	3.3017172244242	1.79380543807946	-1.38111932282248	8.90958548050418	1.84229466234413	0	0	0.2	28	1	6	1	1	2	2	1	3	5	1	8	3	1	0	1	5	3.5134	102.8942	4.93330144957701
CHEMBL2429927	O=C(Nc1nc2ccc(N3C(=O)Cc4ccccc4C3=O)cc2s1)C1CC1	12.8321361887271	-0.312060230083769	12.8321361887271	0.006733960276044	0.709928797454363	377.425	362.305	377.08341234	134	0	0.264855511096201	-0.301703690800003	0.301703690800003	0.264855511096201	1.14814814814815	1.96296296296296	2.77777777777778	32.1335490961754	9.97841385871205	2.32314805256776	-2.26294891515128	2.34155023518853	-2.41945060827643	7.219356606368	-0.117849080790392	1.48322317797741	1116.61235738629	18.543241116511	14.267542849932	15.0840394308597	13.097356788324	8.76631735252085	9.58281393344858	6.80279519322786	7.83344407515422	4.85043336506064	5.78403425225439	3.27886448293797	4.18070986140631	-3.06	3481582.68989629	16.138314313984	5.98883819864114	2.79971156341527	158.367367756315	5.31678860400633	0	5.13155847983933	11.814359458703	5.90717972935151	0	14.3836115522155	9.88388825179769	0	0	29.5358870833196	42.6705630113955	11.4813575378584	22.3248285316949	14.3836115522155	50.0938904545975	0	4.98397852094721	5.91790604616139	19.262464868778	10.2166983348568	53.5914724626253	0	0	10.2166983348568	10.8189447545229	0	11.3367858779347	22.7055177090017	16.0098959910697	5.91790604616139	28.7630834133178	42.4645694792313	0	10.2166206340854	0	79.37	0	14.3836115522155	0	30.0602668571419	16.3823962462199	28.6217153716344	16.2366956087852	30.331835342308	12.1327341369232	10.3007671249535	0	0.817644032921811	1.34469524229445	42.9786761066222	3.38616511239482	2.56431228279266	-0.443234331510568	12.4545149193514	2.06389330179991	0	0	0.2	27	1	6	1	1	2	2	1	3	5	1	7	3	1	0	1	5	3.3743	102.9362	4.77624454634276
CHEMBL4465942	O=C(Nc1nc2ccccc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	13.1727867360936	-0.262789588057445	13.1727867360936	0.262789588057445	0.376968580618473	430.92	415.8	430.06550978	146	0	0.260805575836183	-0.297685533904852	0.297685533904852	0.260805575836183	0.933333333333333	1.66666666666667	2.43333333333333	35.4956921790866	10.0840657004408	2.1974722108353	-2.02595974490803	2.28545967612533	-2.11617925259335	7.21902688512928	0.102265661188599	1.55191609963133	1309.93098840621	20.5014247532541	15.6190056090916	17.1914311360378	14.6698364333955	9.2520569643008	10.4465180182378	6.61925993477903	8.08634459717738	4.61160698670754	5.81541582253097	3.16418730075786	4.15106353546853	-3.48	15363499.4668708	18.5423938409637	7.74125351861405	3.58395416674417	181.131187602673	0	5.69392799484846	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	65.4022952473985	36.3982024107697	16.7829283770514	21.4674584004659	4.79453718407182	44.1930846114435	0	14.7644632643934	0	0	5.31678860400633	95.6457002670524	0	16.944765761229	5.31678860400633	5.13155847983933	0	22.9377257681672	20.6716429937449	0	0	10.3579886757688	85.059615461614	5.02263331374133	27.1613863953144	0	59.81	0	4.79453718407182	0	5.90717972935151	21.4115712801261	21.4674584004659	11.3367858779347	23.0113806436815	66.7300377530777	15.3994489332546	11.6009398902325	2.72473149779247	7.47613007871635	17.6718794853758	8.78280729609246	3.56995326216481	-0.262789588057445	24.743708508354	1.73802390400605	0	0	0	30	1	5	0	0	0	3	2	5	5	1	7	4	0	0	0	5	6.0547	121.5832	5.11069829749369
CHEMBL4593471	O=C(Nc1nc2ccccc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	13.4087664152729	-0.345630396371357	13.4087664152729	0.323553476946334	0.419997938448459	414.465	399.345	414.09506032	146	0	0.26080557589072	-0.297685533904767	0.297685533904767	0.26080557589072	0.933333333333333	1.66666666666667	2.43333333333333	32.1335492825695	10.0819934370101	2.19808803575075	-2.02393772320748	2.28120324092749	-2.11635249417412	7.21902007866421	0.102265223183694	1.55191609963133	1309.93098840621	20.5014247532541	15.6190056090916	16.4355021900193	14.6698364333955	9.2520569643008	10.0685535452285	6.61925993477903	7.6499088167054	4.61160698670754	5.56343950719149	3.16418730075786	4.02507537779879	-3.84	15363499.4668708	18.2052370733629	7.53089109430792	3.46448820086567	174.993456778718	0	11.5111488358944	5.13155847983933	0	5.90717972935151	0	10.1113257880782	14.0561965037672	5.09868180830104	0	41.6686212202428	48.5309365476929	11.7602950633101	21.4674584004659	9.18495223174664	32.5921447212109	0	14.7644632643934	0	0	5.31678860400633	96.4402877943569	0	16.944765761229	5.31678860400633	9.52197352751415	0	11.3367858779347	20.6716429937449	0	5.8172208410459	10.3579886757688	85.059615461614	0	27.1613863953144	0	59.81	0	9.18495223174664	0	11.7244005703974	21.9523894580818	15.9040069087689	23.469520014858	23.0113806436815	54.5973036161545	15.3994489332546	0	16.045727851337	1.40722722201573	17.5917289338447	7.98995052805073	3.15199078910975	-0.669183873317691	23.138631867176	1.67726001511716	0	0	0	30	1	5	0	0	0	3	2	5	5	1	7	4	0	0	0	5	5.5404	116.5312	5.14691047014814
CHEMBL4447316	O=C(Nc1nc2ccccc2s1)c1cn(-c2ccccc2)nc1-c1ccccc1	13.1319131078357	-0.231397864701436	13.1319131078357	0.231397864701436	0.442330626860675	396.475	380.347	396.104482132	140	0	0.26080557578141	-0.297685533904939	0.297685533904939	0.26080557578141	0.862068965517241	1.55172413793103	2.31034482758621	32.1335491818708	10.0850834093933	2.19507238365969	-2.0199361993643	2.27880591567068	-2.11607568628464	7.2190187946368	0.102265699596502	1.54879958658753	1259.49169995664	19.631181265251	15.318391405272	16.1348879861997	14.2759895832781	9.15239112527323	9.96888770620095	6.47839231373267	7.50904119565903	4.54117438459335	5.4930069050773	3.15245154030135	4.01333961734227	-3.77	10867354.558725	17.3367005589583	7.33178415293851	3.41309891112316	170.827921375792	0	5.69392799484846	5.13155847983933	0	5.90717972935151	0	10.1113257880782	9.66578145609239	5.09868180830104	0	72.0004565625508	24.2654682738464	11.7602950633101	21.4674584004659	4.79453718407182	32.5921447212109	0	14.7644632643934	0	0	5.31678860400633	96.6894340217726	0	16.944765761229	5.31678860400633	5.13155847983933	0	11.3367858779347	20.6716429937449	0	0	10.3579886757688	91.1259825300757	0	27.1613863953144	0	59.81	0	4.79453718407182	0	5.90717972935151	16.3889379663848	21.4674584004659	11.3367858779347	10.8786465067583	84.9291389584626	10.3007671249535	5.09868180830104	2.76513537552048	1.45485807601022	17.63685526024	8.20464309334845	3.78128345074638	-0.231397864701436	27.2910819814738	1.76420729402872	0	0	0	29	1	5	0	0	0	3	2	5	5	1	6	4	0	0	0	5	5.4013	116.5732	4.98296666070122
CHEMBL2237321	O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccccc1	11.2768803364967	-0.948009259259259	11.2768803364967	0.26196523053666	0.668213173952452	258.704	247.616	258.044757272	90	0	0.335815506020288	-0.477623280976475	0.477623280976475	0.335815506020288	1	1.61111111111111	2.16666666666667	35.495691233924	10.030152131405	2.09018665872217	-2.02571807045458	2.19167140056354	-1.98766815571276	6.30211162744515	-0.129800504291486	2.4264675805986	571.202413693841	12.9578191578136	9.50692905086931	10.2628579968878	8.66470379794645	5.42611425624503	5.80407872925426	3.78074189365447	4.21717767412645	2.49621065308397	2.74818696842345	1.61192953146018	1.73791768912992	-2.06	13926.7029498297	12.3983159676001	5.51682639750868	2.99005049679521	110.152742715688	5.10652739484071	0	0	0	0	5.96930528795185	0	4.79453718407182	0	0	54.0655093694638	29.3356572271511	5.02263331374133	5.57310453006927	9.90106457891253	29.2193698150875	0	0	0	0	0	70.7468399132898	0	0	0	0	0	11.6009398902325	11.0758326827926	4.79453718407182	0	11.126902983394	54.5973036161545	5.02263331374133	11.6491246369032	0	37.3	5.96930528795185	9.90106457891253	0	5.57310453006927	10.5860848054383	5.563451491697	0	42.4742225176035	18.1991012053848	0	11.6009398902325	0	5.79075288779594	11.2768803364967	9.87670008538395	1.74863473167045	-0.948009259259259	16.0665535635912	1.63293209876543	0	0	0	18	1	2	0	0	0	2	0	2	1	1	3	3	0	0	0	2	3.9652	73.4008	4.46852108295775
CHEMBL2237320	O=C(O)/C(=C\c1cccc(O)c1O)c1ccccc1	11.2881018518519	-1.10283068783069	11.2881018518519	0.043055555555556	0.448006614025978	256.257	244.161	256.073558864	96	0	0.335817877075016	-0.504244497699643	0.504244497699643	0.335817877075016	0.947368421052632	1.63157894736842	2.26315789473684	16.3660520343727	10.0219519065845	2.11867268877837	-2.05016369317714	2.30902325964557	-1.98938579510064	6.20378150696254	-0.129801540644247	2.54030907996034	629.848763379062	13.8280626458167	9.94604149967037	9.94604149967037	9.09222415287501	5.60699534605075	5.60699534605075	3.94416310320579	3.94416310320579	2.66097562807875	2.66097562807875	1.70690964734264	1.70690964734264	-2.75	20951.9070620055	12.7003255618568	5.26594218301626	2.741584	109.437943993198	15.3195821845221	0	11.4990236665678	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4645694792313	17.7058386669925	5.563451491697	5.57310453006927	20.1141193685939	17.618429924855	0	0	0	0	0	59.6578395310869	0	11.4990236665678	0	0	11.4990236665678	0	21.288887472474	4.79453718407182	0	11.126902983394	48.5309365476929	0	11.6491246369032	0	77.76	5.96930528795185	20.1141193685939	0	22.6355796883341	5.563451491697	0	24.2751213122187	30.331835342308	0	0	0	0	0	11.2881018518519	28.3188591269841	0.819903628117915	-1.72437552490132	12.9713998068363	1.32611111111111	0	0	0	19	3	4	0	0	0	2	0	2	3	3	4	3	0	0	0	2	2.723	71.7204	4.01547268665621
CHEMBL1742001	O=C(O)/C(=C\c1ccccc1)c1ccccc1	11.2360067082389	-0.916617535903249	11.2360067082389	0.302592592592593	0.641125506249536	224.259	212.163	224.083729624	84	0	0.335815505968742	-0.477623280976541	0.477623280976541	0.335815505968742	0.882352941176471	1.41176470588235	1.94117647058824	16.3658301337076	10.0304570503836	2.08756741545695	-2.0214821044812	2.17611721155592	-1.9872938820354	6.20112440937138	-0.129800420315763	2.44005639136203	527.362982370485	12.0875756698105	9.20631484704971	9.20631484704971	8.2708569478291	5.32644841721746	5.32644841721746	3.6398742726081	3.6398742726081	2.42577805096978	2.42577805096978	1.60218812571823	1.60218812571823	-2.35	9776.23778002557	11.144850411865	5.12240119834202	2.81585160106243	99.8494764888064	5.10652739484071	0	0	0	0	5.96930528795185	0	4.79453718407182	0	0	60.6636706846161	17.2029230902279	0	5.57310453006927	9.90106457891253	17.618429924855	0	0	0	0	0	71.7905736680101	0	0	0	0	0	0	11.0758326827926	4.79453718407182	0	11.126902983394	60.6636706846161	0	11.6491246369032	0	37.3	5.96930528795185	9.90106457891253	0	0	11.1365560217663	5.563451491697	0	18.2087542437571	48.5309365476929	0	0	0	0	11.2360067082389	9.21971277399849	1.89759826152683	-0.916617535903249	18.551725718065	1.67824074074074	0	0	0	17	1	2	0	0	0	2	0	2	1	1	2	3	0	0	0	2	3.3118	68.3908	4.068542129311
CHEMBL3810201	O=C(O)CCC(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	12.4847032801318	-4.23238715673623	12.4847032801318	0.154862569662457	0.350711378557288	386.338	372.226	386.042001028	140	0	0.414596373867816	-0.481218928830425	0.481218928830425	0.414596373867816	1.19230769230769	1.88461538461538	2.53846153846154	32.2279274098569	10.3083574961171	2.35238526790427	-2.04440799829613	2.24211665227634	-2.30620612565494	7.90982466527043	-0.831752921076473	2.00209372152308	877.077340446286	19.1564897705629	13.231053871369	14.0475504522967	12.3194043363257	7.22176180837916	8.70492505597355	4.81951141840091	6.68448784564548	2.98287392879771	4.70842055107988	1.81582047467755	3.11018630150475	-3.15	575887.214691996	19.1783976987549	8.28984124940818	4.69068378703597	146.742498380802	19.7875063272181	13.2137639290258	0	0	9.8372531364175	22.8445588910083	14.218113305037	8.41779698432894	0	0	18.1991012053848	17.0358265150077	0	22.8937899784952	42.1192559698912	21.7758637123212	0	5.15666325712545	0	22.763086700039	13.2137639290258	35.5390883670853	0	5.87998833643537	9.63995533188451	0	5.87998833643537	0	43.8333621412246	24.1631904583612	5.20725302477729	12.841643245852	44.8823177333884	0	0	0	159.94	32.6818120274258	23.2141243772499	0	35.8539830284801	0	0	24.2654682738464	6.06636706846161	0	9.78570219401879	14.5802533024408	39.0043404461228	0	21.1284766717106	22.4901438705333	0	-2.47762243016962	7.13886954191353	-0.688377065823335	-0.613443877551021	-4.23238715673623	0.285714285714286	26	1	11	0	0	0	1	1	2	9	1	12	9	0	0	0	2	-0.0724	80.6806	5.42021640338319
CHEMBL4177300	O=C(O)CCCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	12.5510928237497	-4.19454260748201	12.5510928237497	0.021733629665733	0.314851947340981	414.392	396.248	414.073301156	152	0	0.414473122622995	-0.481230227973795	0.481230227973795	0.414473122622995	1.14285714285714	1.85714285714286	2.53571428571429	32.2279275657373	10.2268087915607	2.35167915911448	-2.04814715028292	2.2437638985804	-2.30526623293925	7.90982630311785	-0.83175309709558	1.86362364442182	909.451071869106	20.570703332936	14.6452674337421	15.4617640146698	13.3194043363257	8.22176180837916	9.70492505597355	5.52661819958746	7.39159462683203	3.41676912065246	5.14231574293463	2.1107071054777	3.4050729323049	-3.15	1513418.67550416	21.153491726184	9.68907844750617	5.67348474703203	159.472382609596	19.7875063272181	0	0	0	9.8372531364175	22.8445588910083	14.218113305037	8.41779698432894	0	0	18.1991012053848	23.4566481379337	19.262464868778	23.2659106616691	42.1192559698912	21.7758637123212	0	5.15666325712545	0	35.604729945891	13.2137639290258	35.5390883670853	0	5.87998833643537	9.63995533188451	0	5.87998833643537	0	43.8333621412246	24.1631904583612	5.20725302477729	25.683286491704	44.8823177333884	0	0	0	159.94	32.6818120274258	23.2141243772499	0	48.6956262743321	0	0	24.2654682738464	6.06636706846161	0	9.78570219401879	14.5802533024408	39.5174309411606	0	21.3801732093775	22.7237214318098	0	-2.03726685097649	7.25582572120759	0.221574095470624	-0.116915940567636	-4.19454260748201	0.375	28	1	11	0	0	0	1	1	2	9	1	12	11	0	0	0	2	0.707800000000001	89.9146	5.48148606012211
CHEMBL4169038	O=C(O)CCCC(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	12.5166037539965	-4.22474673399528	12.5166037539965	0.078911954676122	0.333924734522954	400.365	384.237	400.057651092	146	0	0.414596373867804	-0.481230227973795	0.481230227973795	0.414596373867804	1.18518518518519	1.88888888888889	2.55555555555556	32.2279274877981	10.2278571268199	2.35237650029244	-2.04741216619696	2.24227187478168	-2.30618810549866	7.90982550311246	-0.831752923499572	1.93758936979551	893.2663403716	19.8635965517494	13.9381606525555	14.7546572334832	12.8194043363257	7.72176180837916	9.20492505597355	5.17306480899418	7.03804123623875	3.21142731939098	4.93697394167315	1.99077730641475	3.28514313324194	-3.15	928219.673579373	20.1654540927659	8.98221657070989	5.40999259308679	153.107440495199	19.7875063272181	13.2137639290258	0	0	9.8372531364175	22.8445588910083	14.218113305037	8.41779698432894	0	0	18.1991012053848	23.4566481379337	12.841643245852	10.0521467326432	42.1192559698912	21.7758637123212	0	5.15666325712545	0	29.183908322965	13.2137639290258	35.5390883670853	0	5.87998833643537	9.63995533188451	0	5.87998833643537	0	43.8333621412246	24.1631904583612	5.20725302477729	19.262464868778	44.8823177333884	0	0	0	159.94	32.6818120274258	23.2141243772499	0	42.2748046514061	0	0	24.2654682738464	6.06636706846161	0	9.78570219401879	14.5802533024408	39.229536259153	0	21.3192711482317	22.5906970080979	0	-2.20644541904494	7.17648837253643	-0.104007062920338	-0.530793572058453	-4.22474673399528	0.333333333333333	27	1	11	0	0	0	1	1	2	9	1	12	10	0	0	0	2	0.3177	85.2976000000001	5.29242982390206
CHEMBL3943650	O=C(O)CCCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2	10.6152790594355	-0.728645007764629	10.6152790594355	0.241048578629564	0.252000185067411	517.626	482.346	517.25767122	200	0	0.30283955653231	-0.493216580424571	0.493216580424571	0.30283955653231	0.947368421052632	1.76315789473684	2.63157894736842	16.4886492347515	10.0880421270495	2.09251697714861	-2.14385567914173	2.26661277372062	-2.04174777171005	5.66179845218478	-0.136658483345278	1.43290144470752	1213.99763216372	26.4177920267403	21.6036615024932	21.6036615024932	18.6698364333955	13.1461496749125	13.1461496749125	9.17499603419523	9.17499603419523	6.10861226929386	6.10861226929386	4.14861726125698	4.14861726125698	-3.75	405599337.766118	27.289232467006	14.8544457569331	8.97125193612135	223.244896633726	24.6339048602472	5.74951183328391	0	5.94833928098649	0	5.96930528795185	4.79453718407182	9.96795704189442	0	0	49.6136062878306	48.7369300798571	29.4319544526166	38.728337817413	24.1116534403127	17.6050308436219	0	9.96795704189442	0	51.7386936665819	25.1374344975451	78.0067233163677	0	17.0068913198294	10.0536515578064	11.6357255556701	5.74951183328391	0	40.8644356182257	27.4820270206978	0	49.6518327209501	66.8798203329737	0	11.2573794865455	0	102.8	5.96930528795185	4.79453718407182	0	6.42082162292601	38.9827491035511	65.925288692537	0	6.19684357161308	54.616609692899	16.3671341934152	24.3010947771881	17.7850058410865	0	19.7373708550208	12.0475468947927	4.70924813283975	0.568823204166984	15.9809850582409	10.5118386209874	2.49251472619844	0	0.366666666666667	38	2	8	0	1	1	2	1	3	7	2	8	9	0	0	0	4	6.29420000000001	146.4775	4.64206515299955
CHEMBL3920872	O=C(O)CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2	10.6374326914432	-0.74397022004609	10.6374326914432	0.218636087822705	0.289137056079296	503.599	470.335	503.242021156	194	0	0.302839556601041	-0.493216580418291	0.493216580418291	0.302839556601041	0.972972972972973	1.81081081081081	2.67567567567568	16.4886480406519	10.0880514253431	2.09250314246154	-2.14366521670388	2.26631193786972	-2.04238274880382	5.66181064480131	-0.136656396299788	1.46981973340374	1197.66456021715	25.7106852455538	20.8965547213067	20.8965547213067	18.1698364333955	12.6461496749125	12.6461496749125	8.82144264360196	8.82144264360196	5.85861226929386	5.85861226929386	3.97184056596034	3.97184056596034	-3.75	248970970.023851	26.316920332937	14.106722936088	8.69738344784395	216.879954519329	24.6339048602472	5.74951183328391	0	5.94833928098649	0	5.96930528795185	4.79453718407182	9.96795704189442	0	0	43.1927846649046	48.7369300798571	29.4319544526166	38.728337817413	24.1116534403127	17.6050308436219	0	9.96795704189442	0	45.3178720436559	25.1374344975451	78.0067233163677	0	17.0068913198294	10.0536515578064	11.6357255556701	5.74951183328391	0	40.8644356182257	27.4820270206978	0	43.231011098024	66.8798203329737	0	11.2573794865455	0	102.8	5.96930528795185	4.79453718407182	0	6.42082162292601	45.4035707264771	53.0836454466849	0	6.19684357161308	54.616609692899	16.3671341934152	24.3010947771881	17.7206644507814	0	19.7413817454548	12.0528375537588	4.67517698342582	0.528610632780316	15.9202457712222	9.25926231300626	2.43515388290382	0	0.344827586206897	37	2	8	0	1	1	2	1	3	7	2	8	8	0	0	0	4	5.90410000000001	141.8605	5.05749589383192
CHEMBL515	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	10.445114971742	-0.743499798194964	10.445114971742	0.21465505589288	0.711060778236015	304.217	285.065	303.079284208	106	0	0.30285149508898	-0.481230251700403	0.481230251700403	0.30285149508898	1.10526315789474	1.68421052631579	2.15789473684211	35.4967532167022	10.0779040798042	2.05052641106042	-2.22551921093005	2.16392258224873	-2.26950394295006	6.18285898669847	-0.136609589469431	2.55418268604852	375.537283515244	14.0875756698105	10.8177529725466	12.3296108645835	9.16823375779658	6.34678974282288	7.41583471047258	4.27875174630365	5.03468069232211	2.86644808808359	3.204509789975	1.8912119006949	2.29928847350748	-0.93	16338.2409458714	16.1253403431101	9.05025067087894	6.16809931473884	123.673062010876	10.0064371256912	0	0	0	0	5.96930528795185	4.79453718407182	0	0	23.201879780465	12.1327341369232	30.5378288744722	36.9577275993754	0	9.90106457891253	34.8585713431004	0	0	0	19.262464868778	29.7494294326163	29.8289197655434	0	0	4.89990973085048	5.68738627468356	0	23.201879780465	35.9253523845584	11.2153588069978	0	18.405094737549	24.2654682738464	0	0	0	40.54	5.96930528795185	4.79453718407182	0	6.42082162292601	18.1808285128667	30.7611722011317	0	0	24.2654682738464	4.89990973085048	28.3084071753057	0	11.541973975401	12.5850245574898	8.59483972105254	2.25461251784665	0.389936486940456	8.14254944570421	1.67234020608464	1.54094531170289	0	0.5	19	1	3	0	0	0	1	0	1	2	1	5	9	0	0	0	1	3.3779	80.6688000000001	4.2615705489151
CHEMBL4293818	O=C(O)CCN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccccc2F)SC1=S	14.2536347970874	-1.00026855252352	14.2536347970874	0.016847836139863	0.461980661225606	441.509	425.381	441.061711592	152	0	0.304659985823805	-0.481181297133228	0.481181297133228	0.304659985823805	1.2	1.93333333333333	2.7	32.1811992272239	10.1743113028977	2.32257221801599	-2.1184464423095	2.32925953596444	-2.29836767312537	8.26382040930759	-0.136919926752733	1.72350292196649	1205.17968042029	21.2503478976976	15.6172847831308	17.2502779449862	14.4355607457755	9.09646366770322	10.3212085390948	6.61335822216074	8.28912381135689	4.65343234581031	6.03121060690573	3.18493542149853	4.46282880138025	-3.04	7817661.68248632	20.2416376441397	8.36909471013851	3.98561147057789	180.557581773295	9.67362704263206	15.9621594246048	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	54.3115937347459	18.1991012053848	18.1842280044435	28.9041159779611	19.0860168106592	57.2861990373665	0	14.450987899589	0	12.9655780288386	6.54475640591258	70.6411498923257	0	0	0	4.39041504767482	0	23.9797583924378	42.2992908032046	16.1338307740562	5.8172208410459	17.8086776126229	53.4360730615829	0	17.1094215420664	0	75.43	5.96930528795185	13.9794894158185	0	31.2347350051486	20.6135265891459	22.7952863846236	10.9662767993121	24.2751213122187	28.8325679216378	4.98397852094721	17.3244008378874	16.4079242305809	6.34448998310425	29.8133733647698	8.88039171808056	2.0408463304973	-1.17141581816313	13.9822638716941	1.43693317375378	0.265193145682413	0	0.142857142857143	30	1	6	0	1	1	2	1	3	6	1	9	6	0	1	1	4	3.8996	117.3668	4.54348214219474
CHEMBL4294646	O=C(O)CN1C(=O)/C(=C/c2nc3cc(Cl)ccc3n2Cc2ccccc2F)SC1=S	14.2604515165796	-1.15834879800837	14.2604515165796	0.160610531377126	0.4539050307283	461.927	448.823	461.007089176	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.3	2.06666666666667	2.8	35.4956925339613	10.1741482071449	2.33462283634829	-2.10179963681716	2.32989432875653	-2.32783880145085	8.26385808684866	-0.13980489446857	1.79681679282822	1241.25978607801	21.4134846045141	15.2107922057638	17.5997143136378	14.3294075958929	8.6961295067308	10.2988388511316	6.44218725215949	8.55438862182763	4.45325959684491	6.06613496072806	3.0837011621452	4.47446335610673	-2.75	6636294.96435058	20.5198586162147	8.17362870486249	3.9579716784673	184.49590588578	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	53.7797994880552	24.2654682738464	16.6621049122722	22.4832943550351	19.0860168106592	68.8871389275991	0	14.450987899589	0	6.54475640591258	6.54475640591258	69.5974161376055	0	0	0	4.39041504767482	0	35.5806982826703	42.2992908032046	16.1338307740562	5.8172208410459	11.3878559896969	47.3697059931213	5.02263331374133	17.1094215420664	0	75.43	18.4212414232159	13.9794894158185	0	21.5876478464075	21.9271900210545	22.1784953978579	12.1423871752955	40.965302058561	0	4.98397852094721	28.9253407281199	16.1927077710608	12.2207261807921	29.4344930926934	9.49178969619318	1.76467363241083	-1.60897805845741	11.5688535086525	1.53759920634921	-0.324087251916888	0	0.1	30	1	6	0	1	1	2	1	3	6	1	10	5	0	1	1	4	4.1629	117.7598	5.45842075605342
CHEMBL4282439	O=C(O)CN1C(=O)/C(=C/c2nc3ccc(Cl)cc3n2Cc2ccccc2F)SC1=S	14.2706667086235	-1.15834879800837	14.2706667086235	0.160610531377126	0.4539050307283	461.927	448.823	461.007089176	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.3	2.06666666666667	2.8	35.49569253414	10.1740879745481	2.33464343458866	-2.10222732140379	2.33013179870556	-2.32783897824907	8.26385808851029	-0.139804893877897	1.80104163359199	1241.25978607801	21.4134846045141	15.2107922057638	17.5997143136378	14.3294075958929	8.6961295067308	10.2988388511316	6.44218725215949	8.55438862182763	4.45325959684491	6.06613496072806	3.07664008093449	4.46740227489602	-2.75	6676459.04971928	20.5198586162147	8.17362870486249	3.9579716784673	184.49590588578	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	53.7797994880552	24.2654682738464	16.6621049122722	22.4832943550351	19.0860168106592	68.8871389275991	0	14.450987899589	0	6.54475640591258	6.54475640591258	69.5974161376055	0	0	0	4.39041504767482	0	35.5806982826703	42.2992908032046	16.1338307740562	5.8172208410459	11.3878559896969	47.3697059931213	5.02263331374133	17.1094215420664	0	75.43	18.4212414232159	13.9794894158185	0	21.5876478464075	27.4438907386708	16.6617946802416	12.1423871752955	40.965302058561	0	4.98397852094721	28.9253407281199	16.1846204939689	12.2832683960168	29.440573339607	9.49099520555741	1.7554379937109	-1.61539978867213	11.5399389914206	1.53759920634921	-0.339256060180934	0	0.1	30	1	6	0	1	1	2	1	3	6	1	10	5	0	1	1	4	4.1629	117.7598	4.76170293212461
CHEMBL4280189	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2CC(=O)c2ccc(Cl)cc2)SC1=S	12.8673854042816	-1.15430572698978	12.8673854042816	0.00337582409507	0.331265176729884	471.947	457.835	471.011425608	156	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.12903225806452	1.83870967741935	2.54838709677419	35.495692567705	10.1227148597952	2.3350154341082	-2.098885613693	2.32529513551855	-2.32789349240233	8.26386082770283	-0.139805938488772	1.71726569191695	1267.37040992207	22.1205913857006	15.8184262924081	18.207348400282	14.8294075958929	9.04460474879145	10.6473140931923	6.63652511617322	8.74872648584137	4.57915227114335	6.20890684757825	3.1299767148659	4.48038351145588	-3.01	11373113.8544189	21.2307587370875	8.6196300078659	4.38623730349443	190.856834697294	9.67362704263206	16.6896949894715	5.78324494636494	0	5.90717972935151	5.96930528795185	19.2835212830659	4.98397852094721	0	0	47.7134324195935	36.3982024107697	16.6621049122722	22.4832943550351	19.4901389470562	74.670383873964	0	14.450987899589	0	6.54475640591258	6.54475640591258	69.8465623650212	0	0	0	0	0	35.5806982826703	48.0825357495696	16.1338307740562	0	16.1823931737687	53.4360730615829	5.02263331374133	17.1094215420664	0	92.5	18.4212414232159	14.3836115522155	0	21.5536719517265	21.9271900210545	22.1784953978579	6.07602010683388	28.8325679216378	24.2654682738464	4.98397852094721	28.9253407281199	1.88359667356545	12.0558604299359	42.3417044399224	9.54072823572662	1.89968685262171	-1.39757586365037	13.9188859581509	1.53798805324599	-0.503097001740824	0	0.095238095238095	31	1	7	0	1	1	2	1	3	7	1	10	6	0	1	1	4	3.8584	123.0303	5.19044028536473
CHEMBL4292940	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2CC(=O)c2ccc(F)cc2)SC1=S	13.186470928812	-1.17158967760706	13.186470928812	0.07598925527001	0.346202484356464	455.492	441.38	455.040976148	156	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.12903225806452	1.83870967741935	2.54838709677419	32.181199361991	10.1195712197409	2.3350343627806	-2.09878889400733	2.32502413173291	-2.32789379260288	8.26385848858607	-0.139806122717171	1.71726569191695	1267.37040992207	22.1205913857006	15.8184262924081	17.4514194542636	14.8294075958929	9.04460474879145	10.269349620183	6.63652511617322	8.31229070536938	4.57915227114335	5.95693053223876	3.1299767148659	4.35439535378614	-3.37	11373113.8544189	20.8847472710686	8.40170524580292	4.25319852561842	184.719103873339	9.67362704263206	22.5069158305174	5.78324494636494	0	5.90717972935151	5.96930528795185	19.2835212830659	9.37439356862203	0	0	36.112492529361	36.3982024107697	11.6394715985309	22.4832943550351	23.880553994731	63.0694439837315	0	14.450987899589	0	6.54475640591258	6.54475640591258	70.6411498923258	0	0	0	4.39041504767482	0	23.9797583924378	48.0825357495696	16.1338307740562	5.8172208410459	16.1823931737687	53.4360730615829	0	17.1094215420664	0	92.5	24.2384622642618	18.7740265998903	0	21.5536719517265	22.4212574249294	16.6617946802416	30.3414883806803	28.8325679216378	0	4.98397852094721	17.3244008378874	14.9862925366312	6.10243282610863	42.1300975681374	8.98969688544041	1.65723143424036	-2.03428349656032	12.438403099259	1.4990991643571	-0.602303350947173	0	0.095238095238095	31	1	7	0	1	1	2	1	3	7	1	10	6	0	1	1	4	3.3441	117.9783	5.00568284733036
CHEMBL4276731	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(Br)cc2)SC1=S	12.6217791695037	-1.10645647405478	12.6217791695037	0.235389529268498	0.430174064873409	488.388	474.276	486.965995408	146	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.20689655172414	1.93103448275862	2.6551724137931	79.9187312789983	10.1885786001307	2.33394862039616	-2.10032790521736	2.32632103616768	-2.32783253037505	9.10300353597608	-0.139804696207879	1.74662742653915	1171.43307549514	20.543241116511	14.9101780019442	18.1291677029144	13.9187239933699	8.59048060355952	10.6082237445085	6.33292193683227	8.92436305482011	4.36518011133656	6.27162388547021	3.03169168410407	4.52044307954342	-2.49	4656524.21471028	19.8103535321812	8.09503842413379	4.11865600456105	183.894651861614	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	64.1751705642336	29.8289197655434	17.0934960285789	15.9385379491226	14.6956017629844	73.2161429353159	0	14.450987899589	0	6.54475640591258	6.54475640591258	69.2966485671123	0	0	0	0	0	39.9097022903872	42.2992908032046	16.1338307740562	0	11.3878559896969	57.9087925774153	0	17.1094215420664	0	75.43	18.4212414232159	9.58907436814364	0	4.32053408555897	17.2742974178026	37.7313671230035	0	6.07602010683388	53.0980361954842	20.9139224188966	17.3244008378874	3.26460007985441	9.71054328516519	29.7563693390652	9.00639449503981	2.85091543082772	-0.90313095361729	15.7524299998055	1.68056264172336	0.131315682136146	0	0.1	29	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	4.1329	120.4918	5.07109230975605
CHEMBL4285484	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(Br)cc2F)SC1=S	14.4482807346866	-1.14768313459962	14.4482807346866	0.176171422272613	0.411739081686032	506.378	493.274	504.956573596	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.3	2.06666666666667	2.8	79.9187312965131	10.1735494606196	2.33445413282852	-2.10304744808553	2.32772328404956	-2.3278390584946	9.10300548388427	-0.139804885380474	1.77023124325865	1241.25978607801	21.4134846045141	15.2107922057638	18.429781906734	14.3294075958929	8.6961295067308	10.7138726476797	6.44218725215949	9.03362837014734	4.45480586738223	6.32583576719469	3.07955693254691	4.63712459549747	-2.56	6688573.99551319	20.7022578010468	8.2874137075977	4.0254746500651	188.06018726454	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	58.108803495772	24.2654682738464	16.1121911143633	22.4832943550351	19.0860168106592	73.2161429353159	0	14.450987899589	0	6.54475640591258	6.54475640591258	69.0475023396966	0	0	0	4.39041504767482	0	39.9097022903872	42.2992908032046	16.1338307740562	5.8172208410459	11.3878559896969	51.8424255089537	0	17.1094215420664	0	75.43	18.4212414232159	13.9794894158185	0	21.5876478464075	21.3772762231456	22.1784953978579	6.06636706846161	18.2087542437571	28.8325679216378	20.9139224188966	17.3244008378874	17.0756997445822	9.41797392574608	29.5060602774794	8.996874990328	1.94796002644375	-1.54022000078345	12.2332277372379	1.56737292139078	-0.288282955757946	0	0.1	30	1	6	0	1	1	2	1	3	6	1	10	5	0	1	1	4	4.272	120.4498	4.67530608613822
CHEMBL4278196	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)SC1=S	12.8672664692504	-4.42052238363909	12.8672664692504	0.133380160432206	0.434104254300429	477.489	463.377	477.042867968	164	0	0.415909855025864	-0.479913045436901	0.479913045436901	0.415909855025864	1.15625	1.84375	2.5	32.1811995692872	10.1195505144565	2.33705854792592	-2.10722130232342	2.3318202395919	-2.32783371062013	8.26385791935909	-0.139900974962543	1.71357382388026	1266.77077429142	23.043241116511	16.1661069479627	17.7991001098182	15.1300488587751	9.21844507656874	10.4431899479603	6.90113825023372	8.57690383942988	4.73318545568747	6.11096371678289	3.24101317510714	4.46543181402738	-3.18	14670474.0343717	22.0296641976928	8.3961293859962	4.38993055032462	188.888652579147	9.67362704263206	16.6896949894715	0	0	5.90717972935151	12.1456038053953	14.4889840989941	4.98397852094721	13.1712451430245	0	48.2452266662842	29.8289197655434	12.6207765127465	21.5019894408196	27.8668469060088	57.2861990373665	0	14.450987899589	0	12.7210549233561	6.54475640591258	70.3873805429769	0	0	0	13.1712451430245	0	23.9797583924378	42.2992908032046	22.3101292914997	0	16.9513074813939	53.4360730615829	0	17.1094215420664	0	75.43	30.1609914323564	22.7603195111681	0	15.7704270053616	16.9045567073132	34.3112295347811	18.2087542437571	16.6998337847146	12.1327341369232	4.98397852094721	17.3244008378874	40.5146159816377	6.09380007436524	29.3743839591657	8.98962366170647	1.26355104125239	-1.31060048830138	12.0416578847152	-2.90144122339722	-0.315590891144053	0	0.142857142857143	32	1	6	0	1	1	2	1	3	6	1	11	5	0	1	1	4	4.3892	117.7938	4.64092377394074
CHEMBL4282734	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(Cl)cc2)SC1=S	12.6123270090099	-1.11340091849922	12.6123270090099	0.225937368774671	0.473786220029928	443.937	429.825	443.016510988	146	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.20689655172414	1.93103448275862	2.6551724137931	35.495692456669	10.1871208966048	2.33395279759467	-2.1002514936388	2.32626441167281	-2.3278324975207	8.26385706764681	-0.139804705254829	1.74662742653915	1171.43307549514	20.543241116511	14.9101780019442	17.2991001098182	13.9187239933699	8.59048060355952	10.1931899479603	6.33292193683227	8.44512330650041	4.36518011133656	5.99493468777146	3.03169168410407	4.38209848069405	-2.68	4656524.21471028	19.6284206079038	7.98020313942752	4.04842187561743	180.330370482854	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	59.8461665565168	29.8289197655434	17.6434098264878	15.9385379491226	14.6956017629844	68.8871389275991	0	14.450987899589	0	6.54475640591258	6.54475640591258	69.8465623650212	0	0	0	0	0	35.5806982826703	42.2992908032046	16.1338307740562	0	11.3878559896969	53.4360730615829	5.02263331374133	17.1094215420664	0	75.43	18.4212414232159	9.58907436814364	0	4.32053408555897	22.2969307315439	33.2586476071711	0	6.07602010683388	53.0980361954842	4.98397852094721	28.9253407281199	2.2282337595532	12.2331057895842	29.7010006833725	9.65920371657558	2.75839978439425	-0.942591611330789	15.224547059856	1.66375880084544	0.085453128260772	0	0.1	29	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	4.0238	117.8018	5.014573525917
CHEMBL4284533	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(F)c(F)c2)SC1=S	13.6638336735209	-1.16840271869333	13.6638336735209	0.149922931472355	0.477426238332303	445.472	432.368	445.036639716	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.2	1.96666666666667	2.7	32.1811992875427	10.1732253641989	2.33423591336677	-2.10081164150957	2.32641140078986	-2.32783432305527	8.26385568188116	-0.139805074615486	1.75797208475827	1239.25978607801	21.4134846045141	15.2107922057638	16.8437853676193	14.3294075958929	8.6961295067308	9.92087437812239	6.4549168752291	8.13068246442525	4.43593499403173	5.81371325512715	3.07986255374634	4.30428119266658	-3.11	6792884.77491666	20.1745136079979	7.9594421913302	3.83146839939593	178.358175061825	9.67362704263206	16.6896949894715	11.6344416820918	0	5.90717972935151	5.96930528795185	14.4889840989941	13.7648086162968	0	0	42.1788595978226	29.8289197655434	12.6207765127465	15.9385379491226	23.476431858334	57.2861990373665	0	14.450987899589	0	6.54475640591258	6.54475640591258	70.3920036649101	0	0	0	8.78083009534964	0	23.9797583924378	42.2992908032046	16.1338307740562	11.6344416820918	11.3878559896969	47.3697059931213	0	17.1094215420664	0	75.43	30.0556831053077	18.3699044634933	0	15.7704270053616	16.9045567073132	34.3112295347811	12.1423871752955	10.633466716253	18.1991012053848	4.98397852094721	17.3244008378874	28.8679459760613	6.10798366284522	29.3441870510293	8.97482946666159	1.9231250160507	-3.15435538107332	10.9012838016684	1.52880054799698	-0.3271334745735	0	0.1	30	1	6	0	1	1	2	1	3	6	1	10	5	0	1	1	4	3.6486	112.7078	5.22402566887063
CHEMBL4285092	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(F)cc2)SC1=S	13.2475543559508	-1.13324218834049	13.2475543559508	0.198931195935165	0.496183173759933	427.482	413.37	427.046061528	146	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.20689655172414	1.93103448275862	2.6551724137931	32.1811991184466	10.1824585644008	2.33396953311549	-2.10001207167368	2.32583308718455	-2.32783279447593	8.26385473495046	-0.139804885422548	1.74662742653915	1171.43307549514	20.543241116511	14.9101780019442	16.5431711637997	13.9187239933699	8.59048060355952	9.81522547495111	6.33292193683227	8.00868752602842	4.36518011133656	5.74295837243198	3.03169168410407	4.25611032302431	-3.04	4656524.21471028	19.2839827844083	7.76407394692217	3.91680179234055	174.192639658898	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	48.2452266662842	29.8289197655434	12.6207765127465	15.9385379491226	19.0860168106592	57.2861990373665	0	14.450987899589	0	6.54475640591258	6.54475640591258	70.6411498923258	0	0	0	4.39041504767482	0	23.9797583924378	42.2992908032046	16.1338307740562	5.8172208410459	11.3878559896969	53.4360730615829	0	17.1094215420664	0	75.43	18.4212414232159	13.9794894158185	0	10.1377549266049	17.2742974178026	33.2586476071711	12.1327341369232	18.2087542437571	28.8325679216378	4.98397852094721	17.3244008378874	15.3694168632994	6.1928728748304	29.5428045242504	8.98306116170648	2.49406936601291	-1.36869996562547	13.7163100885719	1.61574782690854	-0.045582739954584	0	0.1	29	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	3.5095	112.7498	5.31336373073771
CHEMBL4286539	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(F)cc2F)SC1=S	14.2382807346866	-1.17446884888534	14.2382807346866	0.063376768917443	0.477426238332303	445.472	432.368	445.036639716	152	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.23333333333333	2	2.73333333333333	32.1811992875274	10.1673727107175	2.33449319715422	-2.10228478721665	2.32695551650051	-2.32783948311154	8.2638556937394	-0.139805083404547	1.77023124325865	1239.25978607801	21.4134846045141	15.2107922057638	16.8437853676193	14.3294075958929	8.6961295067308	9.92087437812239	6.44218725215949	8.11795284135565	4.45480586738223	5.83258412847765	3.07955693254691	4.30397557146716	-3.11	6688573.99551319	20.1745136079979	7.9594421913302	3.83146839939593	178.358175061825	9.67362704263206	28.3241366715633	0	0	5.90717972935151	5.96930528795185	14.4889840989941	13.7648086162968	0	0	42.1788595978226	18.1991012053848	17.7058386669925	22.4832943550351	23.476431858334	57.2861990373665	0	14.450987899589	0	6.54475640591258	6.54475640591258	70.3920036649101	0	0	0	8.78083009534964	0	23.9797583924378	42.2992908032046	16.1338307740562	11.6344416820918	11.3878559896969	47.3697059931213	0	17.1094215420664	0	75.43	30.0556831053077	18.3699044634933	0	21.3338784970586	16.8578059332324	22.7281617487032	18.2087542437571	28.8325679216378	0	4.98397852094721	17.3244008378874	29.3501461576568	6.08947018207796	29.2924954626646	8.97354165699466	1.59111396162893	-2.69271030908792	10.5252328260043	1.50255810657596	-0.465181377848676	0	0.1	30	1	6	0	1	1	2	1	3	6	1	10	5	0	1	1	4	3.6486	112.7078	4.66394072213365
CHEMBL4289545	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)SC1=S	12.6269875028371	-1.15003735084994	12.6269875028371	0.001451196844415	0.260886613727122	454.489	440.377	454.040561548	156	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.2258064516129	1.93548387096774	2.61290322580645	32.1811993454386	10.1693472134418	2.3342229527553	-2.09991420298578	2.32662530654058	-2.32783274498297	8.26385731571872	-0.384448538626698	1.7246848820563	1266.3157609304	22.1205913857006	15.7959237053627	17.4289168672182	14.8294075958929	8.99025353647499	10.2149984078666	6.63001272142848	8.30577831062464	4.5990816628447	5.97685992394011	3.16494932840923	4.38936796732946	-3.57	11373113.8544189	20.6926555789409	8.28141235346991	4.1800653015868	184.680079978472	9.67362704263206	16.6896949894715	0	0	11.5945660040351	5.96930528795185	24.6033023677597	4.98397852094721	0	0	48.2452266662842	17.6961856286202	24.7535106496697	20.8618489979402	19.618912811802	62.9735853120501	0	14.450987899589	0	6.54475640591258	6.54475640591258	74.9382473200454	0	0	0	5.68738627468356	0	23.9797583924378	47.2226018520223	16.1338307740562	10.1143182687656	11.3878559896969	53.4360730615829	0	17.1094215420664	0	118.57	23.3445524720336	19.7033926369092	0	14.9130568741326	12.3691609039125	33.2586476071711	12.1327341369232	18.2087542437571	28.8325679216378	4.98397852094721	17.3244008378874	2.06661178279844	6.17218974556835	40.0014638167534	19.9012291603145	2.36869443117008	-1.13455605017744	13.658570572196	1.58982190098261	-0.124025359605994	0	0.1	31	1	9	0	1	1	2	1	3	8	1	11	6	0	1	1	4	3.2786	119.4462	5.08249449044745
CHEMBL4294423	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2cccc(F)c2)SC1=S	13.6267966364839	-1.13806218011103	13.6267966364839	0.191149592017197	0.496183173759933	427.482	413.37	427.046061528	146	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.24137931034483	2.03448275862069	2.79310344827586	32.1811991184479	10.1808345249916	2.33401833912266	-2.10019374912989	2.32594221689371	-2.32783363929613	8.2638547374607	-0.1398048971471	1.7590980226477	1188.68307549514	20.543241116511	14.9101780019442	16.5431711637997	13.9187239933699	8.59048060355952	9.81522547495111	6.33637626052621	8.01214184972237	4.3409514474789	5.71872970857431	3.07719486598421	4.30161350490445	-3.04	4547204.11265521	19.2839827844083	7.76407394692217	3.91680179234055	174.192639658898	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	48.2452266662842	29.8289197655434	12.6207765127465	15.9385379491226	19.0860168106592	57.2861990373665	0	14.450987899589	0	6.54475640591258	6.54475640591258	70.6411498923257	0	0	0	4.39041504767482	0	23.9797583924378	42.2992908032046	16.1338307740562	5.8172208410459	11.3878559896969	53.4360730615829	0	17.1094215420664	0	75.43	18.4212414232159	13.9794894158185	0	10.1377549266049	17.2742974178026	33.2586476071711	12.1327341369232	12.1423871752955	34.8989349900994	4.98397852094721	17.3244008378874	15.7007339269138	6.17894072766593	29.5057704531637	8.98201767527837	2.32076159537379	-1.42874660707217	13.7666204686434	1.59766628873772	-0.123764528704554	0	0.1	29	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	3.5095	112.7498	4.44721014980722
CHEMBL4292926	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccccc2)SC1=S	12.5895104596782	-1.1029016497582	12.5895104596782	0.240157856480007	0.514417029284494	409.492	394.372	409.05548334	140	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.14285714285714	1.85714285714286	2.60714285714286	32.1811989494323	10.1893790194214	2.33384835203473	-2.09965247473921	2.32552529352853	-2.32783237605553	8.26385379810314	-0.139804672023307	1.75451068072238	1122.1861556643	19.6729976285079	14.6095637981246	16.2425569599801	13.5248771432526	8.49081476453195	9.71555963592353	6.1920543157859	7.86781990498205	4.29474750922237	5.67252577031779	3.02529584540614	4.24971448432638	-2.97	3268306.88947888	18.3959489495035	7.57074490236156	3.56025977357366	170.027104255972	9.67362704263206	16.6896949894715	0	0	5.90717972935151	5.96930528795185	14.4889840989941	4.98397852094721	0	0	66.4443278716691	17.6961856286202	12.6207765127465	15.9385379491226	14.6956017629844	57.2861990373665	0	14.450987899589	0	6.54475640591258	6.54475640591258	70.8902961197415	0	0	0	0	0	23.9797583924378	42.2992908032046	16.1338307740562	0	11.3878559896969	59.5024401300445	0	17.1094215420664	0	75.43	18.4212414232159	9.58907436814364	0	4.32053408555897	17.2742974178026	33.2586476071711	0	6.07602010683388	59.1644032639458	4.98397852094721	17.3244008378874	2.27627888822604	6.2638299396511	29.7043879263848	8.99024937032326	2.891705945336	-0.883831932365065	17.7483134222135	1.68461356764928	0.157786205914362	0	0.1	28	1	6	0	1	1	2	1	3	6	1	8	5	0	1	1	4	3.3704	112.7918	4.96697855531709
CHEMBL4286115	O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccccc2F)SC1=S	14.2174474013533	-1.14412831030304	14.2174474013533	0.180939749484122	0.496183173759933	427.482	413.37	427.046061528	146	0	0.323207466916259	-0.479913045436901	0.479913045436901	0.323207466916259	1.20689655172414	1.93103448275862	2.68965517241379	32.1811991184824	10.1743628980036	2.33429856052067	-2.10146610031762	2.3265037400685	-2.32783879368611	8.26385475518008	-0.139804860557391	1.77251720825004	1188.68307549514	20.543241116511	14.9101780019442	16.5431711637997	13.9355607457755	8.59646366770323	9.82120853909481	6.29786530741918	7.97363089661533	4.39753096125825	5.77530922235367	3.05626959231373	4.28068823123397	-3.04	4743037.53495819	19.2839827844083	7.76407394692217	3.78506549526943	174.192639658898	9.67362704263206	22.5069158305174	0	0	5.90717972935151	5.96930528795185	14.4889840989941	9.37439356862203	0	0	54.3115937347459	18.1991012053848	11.6394715985309	22.4832943550351	19.0860168106592	57.2861990373665	0	14.450987899589	0	6.54475640591258	6.54475640591258	70.6411498923257	0	0	0	4.39041504767482	0	23.9797583924378	42.2992908032046	16.1338307740562	5.8172208410459	11.3878559896969	53.4360730615829	0	17.1094215420664	0	75.43	18.4212414232159	13.9794894158185	0	21.5876478464075	16.9045567073132	22.1784953978579	6.06636706846161	24.2751213122187	28.8325679216378	4.98397852094721	17.3244008378874	16.2153415159168	6.16042724689866	29.454078864799	8.98072986561144	1.98875054095202	-1.49024968323493	13.88131023372	1.5714238473167	-0.26181243197973	0	0.1	29	1	6	0	1	1	2	1	3	6	1	9	5	0	1	1	4	3.5095	112.7498	5.73048705578209
CHEMBL4584581	O=C(O)Cn1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n1	10.8663553049972	-1.04457830946377	10.8663553049972	0.294797335600907	0.57117803169986	380.795	367.691	380.078851336	134	0	0.326790841813799	-0.479816253492632	0.479816253492632	0.326790841813799	1.03703703703704	1.77777777777778	2.48148148148148	35.4956917255349	10.0862043412324	2.18404431410403	-2.00413219366065	2.30142343794252	-2.1110939389852	6.30178730436459	-0.137698844636793	1.83046348748759	1088.75955986306	18.8027541405048	13.8973174050556	14.6532463510741	13.097356788324	8.0098463590074	8.38781083201663	5.71558043435383	6.15201621482581	3.8230592318883	4.07503554722778	2.61054226192466	2.7365304195944	-3.52	2450748.12479554	16.9221190021997	7.00478377946153	3.55778037381767	158.182262058228	5.10652739484071	5.69392799484846	6.54475640591258	5.82440449799993	0	5.96930528795185	4.79453718407182	4.68180293514519	9.89518803080005	10.1973636166021	41.9327752325406	29.4788533695013	16.7829283770514	11.2508377663806	9.90106457891253	17.5702451781844	0	29.9877396782022	0	6.54475640591258	0	65.8167805015089	0	28.3326217509259	0	0	0	11.6009398902325	41.0635723609947	11.3392935899844	0	0	60.7941471877676	5.02263331374133	28.3326217509259	0	98.72	5.96930528795185	4.79453718407182	0	6.54475640591258	22.1044172982867	16.0473439888796	0	23.0113806436815	42.4645694792313	20.509430520558	16.7074672850732	1.7194142101285	5.98955132128348	11.897273252423	26.1416432115333	2.98496856715938	-0.749780973862865	16.8666378059627	1.79304988662132	-0.364979503471116	0	0.055555555555556	27	1	8	0	0	0	2	2	4	7	1	9	5	0	0	0	4	2.9308	98.4568000000001	5.00744648216787
CHEMBL4448620	O=C(O)Cn1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)n1	10.8469464730883	-1.03035782175844	10.8469464730883	0.326189058956916	0.59510347020383	346.35	332.238	346.117823688	128	0	0.326790841813799	-0.479816253492632	0.479816253492632	0.326790841813799	0.961538461538462	1.65384615384615	2.34615384615385	16.3672137739129	10.0872492034035	2.18139011004055	-1.99720691939828	2.29149790655992	-2.11109212354903	5.76842190929854	-0.13769872967318	1.82965270657404	1040.00567432253	17.9325106525018	13.596703201236	13.596703201236	12.7035099382067	7.91018051997983	7.91018051997983	5.57471281330746	5.57471281330746	3.75262662977411	3.75262662977411	2.59880650146814	2.59880650146814	-3.81	1732477.61027278	15.702285904616	6.59517658750626	3.07278817803902	147.878995831346	5.10652739484071	5.69392799484846	6.54475640591258	5.82440449799993	0	5.96930528795185	4.79453718407182	4.68180293514519	9.89518803080005	10.1973636166021	48.5309365476929	17.3461192325781	11.7602950633101	11.2508377663806	9.90106457891253	5.96930528795185	0	29.9877396782022	0	6.54475640591258	0	66.8605142562292	0	28.3326217509259	0	0	0	0	41.0635723609947	11.3392935899844	0	0	66.8605142562292	0	28.3326217509259	0	98.72	5.96930528795185	4.79453718407182	0	6.54475640591258	17.0817839845454	16.0473439888796	0	4.68180293514519	66.8605142562292	20.509430520558	5.10652739484071	1.74559760015117	0	11.8948603052879	25.5467674434408	3.18207826803561	-0.704168762801519	19.3623652753762	1.81923327664399	-0.346733406134109	0	0.055555555555556	26	1	8	0	0	0	2	2	4	7	1	8	5	0	0	0	4	2.2774	93.4468	4.15335367142288
CHEMBL4557201	O=C(O)Cn1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2Cl)n1	10.8741549212059	-1.05068703986543	10.8741549212059	0.271621157722348	0.57117803169986	380.795	367.691	380.078851336	134	0	0.326790841813799	-0.479816253492632	0.479816253492632	0.326790841813799	1	1.74074074074074	2.48148148148148	35.4956919674449	10.0839657753752	2.19773445023975	-2.02083503751709	2.33565390103202	-2.11111049593442	6.32959069408441	-0.137698835749673	1.86326507098146	1106.00955986306	18.8027541405049	13.8973174050556	14.6532463510741	13.1141935407296	8.01582942315111	8.39379389616034	5.68853368757863	6.09573381431923	3.83437818312052	4.16396640416056	2.64175296920191	2.86698961664469	-3.52	2479889.88366644	16.9221190021997	7.00478377946153	3.42348602022606	158.182262058228	5.10652739484071	5.69392799484846	6.54475640591258	5.82440449799993	0	5.96930528795185	4.79453718407182	4.68180293514519	9.89518803080005	10.1973636166021	47.9991423010022	23.4124863010397	11.7602950633101	16.2734710801219	9.90106457891253	17.5702451781844	0	29.9877396782022	0	6.54475640591258	0	65.8167805015089	0	28.3326217509259	0	0	0	11.6009398902325	41.0635723609947	11.3392935899844	0	0	60.7941471877676	5.02263331374133	28.3326217509259	0	98.72	5.96930528795185	4.79453718407182	0	12.3691609039125	16.2800128002868	16.0473439888796	0	16.9450135752199	48.5309365476929	20.509430520558	16.7074672850732	1.70028895817586	6.35890304864421	11.8958853633827	26.0417362723279	2.76049411585622	-0.779065882143083	16.8993722793094	1.77392463466868	-0.373761012444123	0	0.055555555555556	27	1	8	0	0	0	2	2	4	7	1	9	5	0	0	0	4	2.9308	98.4568000000001	5.19178902707578
CHEMBL487805	O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	12.5511472351669	-1.95826175830779	12.5511472351669	0.015602081785273	0.252612827252642	462.363	444.219	462.079826016	174	0	0.335335395447422	-0.507966213156395	0.507966213156395	0.335335395447422	0.909090909090909	1.57575757575758	2.21212121212121	16.7102456048223	9.9879456718512	2.47982486023342	-2.37965990681657	2.42266196221687	-2.60705091686674	5.89021217210197	-0.270843134477646	1.76267637339804	1264.96062524914	24.0242150685233	16.5225895819049	16.5225895819049	15.5782951558674	9.49482757894092	9.49482757894092	7.31976806155458	7.31976806155458	5.13951686429954	5.13951686429954	3.40146443855735	3.40146443855735	-3.84	18996015.3839323	22.3573713521943	8.25614147010269	3.91497478316381	183.268571138629	49.6365686085384	40.7909027715103	23.0317804462166	12.0395385626191	0	5.96930528795185	4.79453718407182	4.79453718407182	0	0	0	24.2654682738464	17.6961856286202	0	54.4311057926102	16.9385496440589	0	0	0	30.7058922803284	0	46.621529986742	0	34.3217462437071	10.1656533457006	0	22.9980473331356	0	72.4208893321652	9.53140013787187	0	0	45.6098905318948	0	22.2929432666785	0	207.35	59.3525234600325	40.2282387371879	0	22.4790036082654	5.563451491697	12.1327341369232	24.2654682738464	0	0	0	18.9974042394942	15.9060069172406	0	23.8046704945378	68.6019571370064	-0.538950896002212	-4.00951724597152	7.74233506815876	-9.67316814163655	0	0	0.238095238095238	33	7	12	0	1	1	2	1	3	11	7	12	4	0	1	1	4	-0.152200000000001	107.8596	4.13727247168203
CHEMBL12293	O=C(O)c1ccc(N(CCCl)CCCl)cc1	10.6776812484253	-0.923345598527477	10.6776812484253	0.278191609977324	0.801069395949689	262.136	249.032	261.032334016	88	0	0.335180837420725	-0.477639236193009	0.477639236193009	0.335180837420725	1.125	1.625	2	35.4967529121866	10.1687139608258	2.0659810338148	-2.2227607540779	2.15069848335433	-2.27009320824065	6.1829349981433	0.069667731128634	2.80045194140585	334.342728598853	11.9662553262509	8.69643262898693	10.2082905210238	7.68507051020219	4.88968296163633	5.95872792928603	3.21703922102646	3.97296816704491	2.18826907274704	2.52633077463845	1.38886620012462	1.7969427729372	-0.93	3843.81650498449	13.1363570006636	6.6091237922604	3.5776260054725	104.578235667687	10.0064371256912	0	0	0	0	5.96930528795185	0	4.79453718407182	0	23.201879780465	0	24.2654682738464	30.5369059764494	5.563451491697	9.90106457891253	34.8585713431004	0	0	0	0	29.7494294326163	29.8289197655434	0	0	4.89990973085048	5.68738627468356	0	23.201879780465	35.9253523845584	0	0	10.3579886757688	24.2654682738464	0	0	0	40.54	5.96930528795185	4.79453718407182	0	5.563451491697	24.8495197017658	5.68738627468356	0	24.2654682738464	4.89990973085048	0	28.3084071753057	0	11.3695132415106	12.6971559271857	8.76522061602419	1.21458049886621	0.099612482853224	6.68587427563618	0	1.39026518014613	0	0.363636363636364	16	1	3	0	0	0	1	0	1	2	1	5	6	0	0	0	1	2.6688	67.0543	4.21978637456114
CHEMBL3407730	O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4ccsc4n3)c(=O)c2c1	12.7263138327696	-1.12108612733404	12.7263138327696	0.004913242663929	0.347327310630523	451.464	434.328	451.095039644	162	0	0.335207362418649	-0.477638954838672	0.477638954838672	0.335207362418649	1.21875	2.0625	2.875	32.1334526198975	10.1067538119233	2.1771304480209	-2.27904626421628	2.29164737914467	-2.36523389883187	7.16367868330663	0.06967629602333	1.43394297312538	1406.99259887616	22.0787750224437	16.6471884388927	17.4636850198204	15.597356788324	9.75854598576943	10.6381987970243	7.01593091408591	7.91049703252432	5.02993366984812	5.83655987809199	3.43379597728431	4.19228799088423	-3.83	35042876.3792258	20.0938891461848	8.36306228393064	3.78658651954797	184.326101519892	19.1604510165446	22.4944423347369	0	11.377129672887	0	5.96930528795185	4.79453718407182	15.2043071021294	10.0853860466869	11.3367858779347	0	29.6455310443124	13.0895128118252	41.3277159208847	19.0550784697659	56.4727587944358	0	9.96795704189442	5.10140752573972	0	36.6289778688119	57.2589245993178	0	0	15.7544915198614	11.7662020588215	0	11.3367858779347	53.5616670450733	4.73686295380005	0	15.9214401674658	50.2217896868163	0	21.1858649901924	0	130.15	5.96930528795185	9.58907436814364	0	21.9419175897593	24.7451233516546	29.1239962237455	42.0136506584939	0	11.4464298389275	25.395065695595	14.2605412856941	10.875158482523	1.50312901549509	35.9783752404352	16.3504254837677	2.86291399661079	-0.010251584014479	6.11494969631193	2.5772530304592	2.74804663841162	0	0.190476190476191	32	2	10	0	1	1	1	3	4	10	2	11	5	0	1	1	5	2.7785	121.107	6.07058107428571
CHEMBL3407718	O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c(=O)c2c1	12.7260245765713	-1.12122198049187	12.7260245765713	0.004742028550408	0.347327310630523	451.464	434.328	451.095039644	162	0	0.335207362418649	-0.477638954838672	0.477638954838672	0.335207362418649	1.25	2.09375	2.90625	32.1334465890504	10.1067543320828	2.17938190006154	-2.27731818641257	2.30036367183967	-2.36478000554754	7.17308632833337	0.069676292331849	1.43394297312538	1406.99259887616	22.0787750224437	16.6471884388927	17.4636850198204	15.597356788324	9.75854598576943	10.6381987970243	7.01146777136052	7.92758384919581	5.01068226857886	5.91026246490062	3.41533970626559	4.26294647947399	-3.83	35042876.3792258	20.0938891461848	8.36306228393064	3.78658651954797	184.326101519892	19.1604510165446	11.8461831372813	5.81786277783503	11.377129672887	0	5.96930528795185	4.79453718407182	15.2043071021294	10.0853860466869	11.3367858779347	0	29.6455310443124	13.0895128118252	46.1581123405053	19.0550784697659	56.4727587944358	0	9.96795704189442	5.10140752573972	0	36.6289778688119	57.2589245993178	0	0	15.7544915198614	11.7662020588215	0	11.3367858779347	53.5616670450733	4.73686295380005	0	15.9214401674658	50.2217896868163	0	21.1858649901924	0	130.15	5.96930528795185	9.58907436814364	0	21.9419175897593	24.7451233516546	29.1239962237455	30.6768647805592	11.3367858779347	11.4464298389275	25.395065695595	14.2605412856941	11.8671830188422	1.57398760222128	35.1527347861021	15.3804299085967	3.66103984113874	-0.006035585320458	6.04001828768329	2.57606489007959	2.75457725065652	0	0.190476190476191	32	2	10	0	1	1	1	3	4	10	2	11	5	0	1	1	5	2.7785	121.107	5.20342566678957
CHEMBL3813725	O=C(O)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1	12.7737912585425	-1.11475244067068	12.7737912585425	0.012294877106003	0.425847079759042	467.507	446.339	467.126339772	170	0	0.335207362418649	-0.477638954838672	0.477638954838672	0.335207362418649	1.27272727272727	2.12121212121212	2.93939393939394	32.1664928658525	10.1067331264924	2.23007976269403	-2.30810193117066	2.31457217915787	-2.37607838887331	7.98103281610821	0.06967592179057	1.42298641635427	1302.31154599223	22.7858818036303	17.6138082440731	18.4303048250008	16.097356788324	10.48116816259	11.6358687009693	7.60433588026482	8.70950759578735	5.52552352411604	6.51112208376953	3.82943073767899	4.81129042296557	-3.44	47366294.6379917	21.40804118644	9.19939514016865	4.41402778610316	192.216178932771	19.1604510165446	17.6640459151163	0	11.377129672887	0	5.96930528795185	4.79453718407182	15.2043071021294	21.847270996078	0	0	30.3727764350576	24.4058179102689	41.6354197012684	19.0550784697659	46.6812372318068	0	9.96795704189442	5.10140752573972	12.1736752296728	42.3818314755586	57.0698742469357	0	0	15.7544915198614	11.7662020588215	0	11.7618849493911	59.3145206518201	16.9105381834729	0	27.1788196540113	38.7753598478888	0	10.969244356107	0	130.15	5.96930528795185	14.6956017629844	0	21.9419175897593	24.7451233516546	48.0912839126252	30.6768647805592	0	11.7618849493911	20.4110871746478	14.1379924118006	10.9410382923976	1.87212062757202	35.531799594963	13.5024841272721	5.13035861535563	2.02847344921306	4.15293264384339	3.47678229215064	2.86401035723248	0	0.318181818181818	33	2	10	0	2	2	1	2	3	10	2	11	5	0	1	1	5	2.3531	125.59	4.84466396253494
CHEMBL4162170	O=C(O)c1ccccc1C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	12.6404225485352	-4.23381810452724	12.6404225485352	0.100873100112888	0.288244430396819	448.409	432.281	448.057651092	162	0	0.414473122629259	-0.477620338124378	0.477620338124378	0.414473122629259	1.03225806451613	1.67741935483871	2.35483870967742	32.2279277990831	10.0879299202781	2.35226241084234	-2.06939766229353	2.24479327853903	-2.30528686432783	7.90983139100211	-0.831753086749088	1.59396069532417	1190.09733657314	22.4325106525018	15.8333481669409	16.6498447478686	14.8194043363257	8.84200529638224	10.3251685439766	6.04551162279914	7.91048805004371	3.99271948526896	5.71826610755114	2.55881005720831	3.85317588403551	-3.93	9092002.06134393	21.7710940816498	9.25773350741622	4.80432191263634	175.43465047247	19.7875063272181	0	0	0	9.8372531364175	22.8445588910083	4.62903893689335	18.0068713524726	0	0	30.331835342308	29.1685606519309	6.42082162292601	34.392813645063	42.1192559698912	21.7758637123212	0	5.15666325712545	0	16.342265077113	13.2137639290258	70.9314596243258	0	5.87998833643537	9.63995533188451	0	5.87998833643537	0	43.8333621412246	14.5741160902175	5.20725302477729	27.1367989744636	69.1477860072349	0	0	0	159.94	32.6818120274258	23.2141243772499	0	40.5600643889481	0	0	48.5309365476929	6.06636706846161	0	9.78570219401879	14.5802533024408	39.8815918754655	0	22.8243192724559	23.4190927100499	-0.293366140046924	-2.61984222480988	12.8017823623441	0.108650872385992	-0.305077289983946	-4.23381810452724	0.157894736842105	31	1	11	0	0	0	2	1	3	9	1	12	9	0	0	0	3	1.4649	101.1526	5.30980391997149
CHEMBL4166672	O=C(O)c1ccccc1C(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	12.6220117603074	-4.27237425414125	12.6220117603074	0.156314332987798	0.308467000257843	434.382	420.27	434.042001028	156	0	0.414596375530031	-0.47762033812428	0.47762033812428	0.414596375530031	1.03333333333333	1.66666666666667	2.33333333333333	32.2279277211182	10.0883019146244	2.35321788671667	-2.06880510664433	2.24349726840554	-2.30626998796097	7.90983059586846	-0.831752926018784	1.67412211367778	1173.37755292797	21.7254038713152	15.1262413857544	15.9427379666821	14.3194043363257	8.34200529638224	9.82516854397663	5.69195823220587	7.55693465945044	3.78737768400748	5.51292430628966	2.43888025814536	3.73324608497256	-3.93	5583574.55566779	20.7952848590012	8.6110697847671	4.22416745625333	169.069708358073	19.7875063272181	13.2137639290258	0	0	9.8372531364175	22.8445588910083	4.62903893689335	18.0068713524726	0	0	30.331835342308	29.1685606519309	0	21.1790497160372	42.1192559698912	21.7758637123212	0	5.15666325712545	0	9.92144345418702	13.2137639290258	70.9314596243258	0	5.87998833643537	9.63995533188451	0	5.87998833643537	0	43.8333621412246	14.5741160902175	5.20725302477729	20.7159773515376	69.1477860072349	0	0	0	159.94	32.6818120274258	23.2141243772499	0	34.1392427660221	0	0	48.5309365476929	6.06636706846161	0	9.78570219401879	14.5802533024408	39.6398994364591	0	22.7572588849936	23.2973781448455	-0.38913187754513	-2.80484452116651	12.5970624386332	0	-0.741914918745276	-4.27237425414125	0.111111111111111	30	1	11	0	0	0	2	1	3	9	1	12	8	0	0	0	3	1.0748	96.5356	5.00436480540245
CHEMBL8	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	14.6076851851852	-1.27510223038812	14.6076851851852	0.137207813681028	0.893229876350722	331.347	313.203	331.133219656	126	0	0.340723078679381	-0.477497022833902	0.477497022833902	0.340723078679381	1.25	1.95833333333333	2.58333333333333	19.142215575449	10.0901809141724	2.27638340132851	-2.29774410027708	2.37707279246654	-2.43489158164818	5.93258744823747	0.069455694787995	1.94859812470245	882.760256896872	16.8445705037617	13.0881436043146	13.0881436043146	11.5585506480638	8.13388326683475	8.13388326683475	6.37331203402657	6.37331203402657	4.72911036073264	4.72911036073264	3.31385757343261	3.31385757343261	-2.41	672746.570568562	15.1372951194217	5.59217259901058	2.44786168106461	137.04307093591	19.8903253774889	11.3806723327429	0	5.42879039190054	0	5.96930528795185	4.79453718407182	9.18495223174664	0	0	0	24.9743773827752	43.8039342388761	11.2040869922998	14.2914796265873	22.5596164947165	0	9.88388825179769	0	18.883484075	31.0789353545008	39.9335776172515	0	0	15.6454887267574	10.0778013223584	0	0	41.8219579542342	0	5.8172208410459	29.2414727507688	23.1241148926081	0	10.9029249320811	0	74.57	17.2153165208983	19.0860168106592	0	16.9915165353098	24.293599804125	25.9311560576772	12.2632106400747	6.06636706846161	9.46700937864183	5.31678860400633	0	16.4324104780801	0	25.7145657109645	12.6196285019594	0.159436098513481	-1.75530064308654	3.07809812505249	3.29053350970018	2.96062821881635	0	0.411764705882353	24	2	6	1	1	2	1	1	2	5	2	7	3	1	1	2	4	1.5833	88.4790000000001	3.99396204500268
CHEMBL4081434	O=C(OC1CCCCC1)c1c(-c2ccc(C(F)(F)F)cc2)nn2ccccc12	12.9527809271857	-4.41648237200087	12.9527809271857	0.124659584576613	0.55590467309831	388.389	369.237	388.139862508	146	0	0.415910234730348	-0.45867074735971	0.45867074735971	0.415910234730348	1.03571428571429	1.75	2.42857142857143	19.4131824038047	9.97417500356908	2.30707971105317	-2.21387203295411	2.32867034411472	-2.20782951823828	6.03008118997555	-0.137128159674735	1.73460930335824	987.048496577065	19.7254038713152	15.0765035195947	15.0765035195947	13.4316715560175	9.29284866618879	9.29284866618879	6.99449160802674	6.99449160802674	5.05566515936843	5.05566515936843	3.61238918776113	3.61238918776113	-2.83	3039205.84749395	18.5294625359571	7.29661641630428	3.6095126838593	159.480138570098	4.73686295380005	17.3613458742938	0	0	0	12.1456038053953	0	9.30993507768744	18.2699269513255	0	24.6199228283108	49.9487547655505	11.7602950633101	11.0801522093133	22.7026452808963	11.4860060055681	0	9.61407970191666	0	44.3843730198218	0	59.7883160342384	0	11.2573794865455	0	13.1712451430245	0	0	21.6873513776168	10.9131614712435	0	48.0255482820959	48.6614130508444	0	16.7740802041617	0	43.6	17.7090552970923	17.9657823270963	0	11.6674178794453	16.7740802041617	44.2368422515533	12.1327341369232	28.9113426706135	0	5.09868180830104	4.73686295380005	45.8484384089586	0	12.9527809271857	4.42351284958428	0.864364732648238	-0.483335262345679	9.96321592765767	2.01435574964457	0	0	0.333333333333333	28	0	4	1	0	1	1	2	3	4	0	7	3	1	0	1	4	5.5096	97.9185	4.65955588515988
CHEMBL4087562	O=C(OC1CCCCC1)c1c(-c2ccccc2)nn2ccccc12	12.9065849395314	-0.262080498866213	12.9065849395314	0.035681111950952	0.667804859979109	320.392	300.232	320.15247788	122	0	0.342430272654689	-0.458670747359724	0.458670747359724	0.342430272654689	1	1.75	2.54166666666667	16.5433713870211	9.97456257587848	2.25126256464697	-2.21356990708355	2.28491084798972	-2.20763848360677	6.02975487060112	0.021405421517166	1.75803930519895	848.46116919024	16.3551603833121	13.5199603697566	13.5199603697566	11.8264998404949	8.56521835415199	8.56521835415199	6.28540767357892	6.28540767357892	4.61722721290333	4.61722721290333	3.39133193630153	3.39133193630153	-2.62	677558.577432659	14.9399332687735	6.4758977123556	2.79713262495256	140.618590246922	4.73686295380005	17.3613458742938	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	0	42.8190240336957	37.8160206286273	11.7602950633101	5.51670071761626	9.53140013787187	11.4860060055681	0	9.61407970191666	0	38.2080745023784	0	60.291231611003	0	11.2573794865455	0	0	0	0	21.6873513776168	4.73686295380005	0	42.4620967903989	54.727780119306	0	16.7740802041617	0	43.6	0	4.79453718407182	0	12.0732716757002	11.2573794865455	36.7634387010173	6.42082162292601	4.51539789361562	54.727780119306	5.09868180830104	4.73686295380005	7.56349875598387	0	12.9065849395314	4.61291430461073	2.96198108255648	-0.262080498866213	15.5495393641719	7.33422871867857	0	0	0.3	24	0	4	1	0	1	1	2	3	4	0	4	3	1	0	1	4	4.49080000000001	92.9165	4.86646109162978
CHEMBL4070839	O=C(OC1CCCCC1)c1c(-c2cccs2)nn2ccccc12	12.833089569161	-0.248611111111111	12.833089569161	0.047312925170067	0.663107411628578	326.421	308.277	326.108898816	118	0	0.342461814818878	-0.458670380500888	0.458670380500888	0.342461814818878	1.17391304347826	2.04347826086957	2.82608695652174	32.1334738641734	9.97553011166591	2.25556654252703	-2.21288613911432	2.31045418093306	-2.20723882059724	7.13092441870119	0.021409148801126	1.74405659292718	816.789174557272	15.6480536021256	12.7735081218413	13.590004702769	11.3264998404949	8.04970295851796	8.92935576977286	5.89668368998787	6.84437788298674	4.32456972989687	5.20115315635566	3.17901863119842	3.89441420803229	-2.14	455511.056763115	14.4521318054676	6.16153207205655	2.76564711219815	138.258953517334	4.73686295380005	17.3613458742938	0	0	0	5.96930528795185	0	9.30993507768744	5.09868180830104	11.3367858779347	18.5535557598492	49.2624504675548	6.19684357161308	10.3938479113176	9.53140013787187	22.8227918835028	0	9.61407970191666	0	38.2080745023784	0	47.472193176084	0	10.5710751885498	0	0	0	11.3367858779347	21.6873513776168	4.73686295380005	0	42.4620967903989	41.908741684387	0	16.087775906166	0	43.6	0	4.79453718407182	0	12.0732716757002	11.2573794865455	36.0771344030216	6.42082162292601	15.8521837715504	41.908741684387	5.09868180830104	4.73686295380005	7.55135755228017	1.58528922062652	13.82317675527	6.59118359824799	2.09939106198035	-0.248611111111111	9.71499584980916	7.38321707289691	0	0	0.333333333333333	23	0	4	1	0	1	0	3	3	5	0	5	3	1	0	1	4	4.5523	90.7935	4.63078414258986
CHEMBL4061241	O=C(OC1CCCCC1)c1c(-c2ccncc2)nn2ccccc12	12.8909599395314	-0.282488662131519	12.8909599395314	0.023335432938607	0.686857922731317	321.38	302.228	321.147726848	122	0	0.342430288531659	-0.458670747317644	0.458670747317644	0.342430288531659	1.08333333333333	1.875	2.66666666666667	16.5433733038848	9.97476443489647	2.25193050471887	-2.21349603203585	2.28297814525949	-2.20768463191061	6.02950166448499	0.02140515754364	1.75803930519895	851.434220830395	16.3551603833121	13.389823696067	13.389823696067	11.8264998404949	8.41494946697965	8.41494946697965	6.15527099988925	6.15527099988925	4.52375869261599	4.52375869261599	3.30509323121918	3.30509323121918	-2.69	677558.577432659	14.8741918514133	6.43328860567251	2.77386223212305	139.838238227869	4.73686295380005	17.3613458742938	0	0	0	5.96930528795185	4.98397852094721	9.30993507768744	5.09868180830104	0	12.4871886913876	49.9487547655505	24.1539822065362	5.51670071761626	9.53140013787187	11.4860060055681	0	14.5980582228639	0	38.2080745023784	0	54.4858175488443	0	11.2573794865455	0	0	0	0	26.671329898564	4.73686295380005	0	42.4620967903989	48.9223660571473	0	16.7740802041617	0	56.49	0	4.79453718407182	0	12.0732716757002	11.2573794865455	36.7634387010173	6.42082162292601	16.9090850368418	36.5286789139211	10.0826603292482	4.73686295380005	7.52746559271857	0	16.9331308422384	4.58513652683295	2.8112951415134	-0.282488662131519	9.42141507972947	10.6707121457654	0	0	0.31578947368421	24	0	5	1	0	1	0	3	3	5	0	5	3	1	0	1	4	3.8858	90.7115000000001	4.49620931694282
CHEMBL2334484	O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1	13.8195594826156	-0.302276443118569	13.8195594826156	0.256303294973597	0.490286409041184	485.61	461.418	485.135545228	172	0	0.409716643844689	-0.444539364761833	0.444539364761833	0.409716643844689	1.03030303030303	1.72727272727273	2.48484848484848	32.1811273088844	10.1895879620558	2.2351136799774	-2.34740032268834	2.17674425988081	-2.49327039120642	8.21915980363511	0.083158971540785	1.18487739817282	1087.22051039227	23.0453948276241	17.9702757725666	19.603268934422	16.0805200359184	10.5803563777905	11.9742032279078	7.56772885300642	9.17689416053282	5.22100614030898	6.77801156430556	3.39225591434539	4.52038413662193	-2.98	45526958.3847917	23.1873632814721	11.2414592023961	6.51648907550391	201.061734759431	14.536682415501	16.7446368911178	0	0	0	6.09324007093842	0	13.8667551668918	0	5.09868180830104	77.7240800357856	11.6298185601586	43.6921742937072	12.238684400761	13.9218151855467	34.3935325489352	0	24.793689300802	0	18.9044919771723	26.1790256236503	83.432199007056	0	0	0	9.18495223174664	0	23.9797583924378	61.3864890809497	23.6413549309723	5.8172208410459	16.8208309782425	60.7941471877676	0	0	0	63.49	0	9.18495223174664	0	18.5173428764972	44.0400871280067	15.5779135721044	17.8282520178527	27.7808138713805	36.5286789139211	15.2119766348064	16.9547363968467	21.6121860153075	7.07980556914488	16.116529449785	8.24536921820502	2.31204053240714	0.32250301033017	16.2622749389316	1.50599157995153	3.04329968593717	0	0.304347826086956	33	0	7	0	1	1	2	1	3	7	0	10	6	0	1	1	4	3.938	129.19	4.1656428872816
CHEMBL1222025	O=C(O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5)c1ccccc1	12.7985189646846	-0.837745181405896	12.7985189646846	0.138745170907869	0.627087005928706	391.423	370.255	391.141972772	148	0	0.338024267410704	-0.454932470416514	0.454932470416514	0.338024267410704	1.13793103448276	1.93103448275862	2.75862068965517	16.6968916161782	9.72746773248461	2.5048735205406	-2.45114538574072	2.49970565203611	-2.51025355311703	5.89123237171796	-0.031786744605321	1.42803853501814	1017.42830494251	19.5348049480737	15.7840507078771	15.7840507078771	14.1866731858011	10.0002520812474	10.0002520812474	8.06350347175932	8.06350347175932	6.49611080529977	6.49611080529977	5.23930639252967	5.23930639252967	-2.83	11595218.3563758	17.0646171496432	6.33699294662109	2.5943100170185	167.846158148586	19.3171162562409	12.2079327754966	11.4990236665678	6.79294230609983	0	5.96930528795185	4.89990973085048	4.79453718407182	0	0	29.848225842288	41.8131928801664	25.0492596871345	5.563451491697	24.1116534403127	5.96930528795185	0	4.89990973085048	0	37.1332576796445	13.3376987120124	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	47.5632147303	11.2816193597126	0	33.8236193282502	54.1136941161344	0	0	0	68.23	18.1772380634485	9.90106457891253	0	18.7526891814092	11.3129633249809	36.3867492514291	5.57310453006927	24.2654682738464	24.2751213122187	4.89990973085048	14.2105888614001	17.0962642560274	0	15.2114838172923	10.9146415186445	3.94150266124969	0.9190763083751	13.1157017495594	1.32601602697247	1.97531366187904	0	0.347826086956522	29	1	6	1	3	4	2	0	2	6	1	6	2	0	1	1	6	2.6133	103.8563	5.30102999566398
CHEMBL1922154	O=C(O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5)c1ccccc1	12.6133126472327	-0.822746598639456	12.6133126472327	0.143100697068951	0.627087005928706	391.423	370.255	391.141972772	148	0	0.338309211054715	-0.453584521795539	0.453584521795539	0.338309211054715	1.13793103448276	1.93103448275862	2.75862068965517	16.6968797409846	9.7284263922728	2.49702786910296	-2.4461199125164	2.49561988729901	-2.50457959498171	5.89126769981449	-0.025873302099795	1.37412839123491	1017.42830494251	19.5348049480737	15.7840507078771	15.7840507078771	14.1866731858011	10.0002520812474	10.0002520812474	8.06350347175932	8.06350347175932	6.50360968175032	6.50360968175032	5.20145124536735	5.20145124536735	-2.83	11707965.91815	17.0646171496432	6.33699294662109	2.5943100170185	167.846158148586	19.3171162562409	12.2079327754966	11.4990236665678	6.79294230609983	0	5.96930528795185	4.89990973085048	4.79453718407182	0	0	23.7722057354541	47.8892129870003	25.0492596871345	5.563451491697	24.1116534403127	5.96930528795185	0	4.89990973085048	0	37.1332576796445	13.3376987120124	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	47.5632147303	11.2816193597126	0	33.8236193282502	54.1136941161344	0	0	0	68.23	18.1772380634485	9.90106457891253	0	18.7526891814092	5.563451491697	42.136261084713	5.57310453006927	24.2654682738464	24.2751213122187	4.89990973085048	14.2105888614001	16.8832059687518	0	15.0155868346854	11.2980065822625	3.94190663224529	0.899716138097687	13.0820480691182	1.39373669375157	1.98579308108744	0	0.347826086956522	29	1	6	1	3	4	2	0	2	6	1	6	2	0	1	1	6	2.6133	103.8563	4.46852108295775
CHEMBL1922153	O=C(O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)c1ccccc1)[C@@H]23)OCO5)c1ccccc1	13.3249193840504	-0.728758030990174	13.3249193840504	0.063076026706979	0.390386185177073	495.531	470.331	495.16818752	186	0	0.338351144138669	-0.453723757975252	0.453723757975252	0.338351144138669	0.837837837837838	1.48648648648649	2.18918918918919	16.6970485972449	9.72622045211716	2.52004889094937	-2.45748928238097	2.50579336706396	-2.52046804641806	5.90271763806825	-0.04428743264844	1.31326457495057	1402.32882319276	24.9321461735722	20.040085039253	20.040085039253	18.1529996809898	12.5466873448826	12.5466873448826	9.80886061428272	9.80886061428272	7.7294273847172	7.7294273847172	6.08719079310987	6.08719079310987	-4.1	761238773.492396	22.124734174371	8.77964695132321	3.77653493758285	213.749028046401	18.9474518152002	0	23.7069564420644	6.79294230609983	0	11.9386105759037	4.89990973085048	9.58907436814364	0	0	41.9713069408389	60.0219471239235	25.0492596871345	11.126902983394	28.5365261833438	11.9386105759037	0	4.89990973085048	0	37.1332576796445	13.3376987120124	106.699335425231	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	48.4259926234111	16.0184823135127	0	44.181608004019	84.4455294584425	0	0	0	74.3	24.1465433514003	9.58907436814364	0	18.7526891814092	16.8764148166779	36.3867492514291	5.57310453006927	48.5309365476929	30.3414883806803	4.89990973085048	18.9474518152002	23.6544021188332	0	28.8809278021228	0	4.28276574929533	0.306450021848616	21.9227959024106	1.43598091107425	1.85001082774854	0	0.266666666666667	37	0	7	1	3	4	3	0	3	7	0	7	4	0	1	1	7	4.478	133.495	4.95860731484178
CHEMBL2158764	O=C(c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1)N1CCCC1	13.0844437196393	-4.58194061116414	13.0844437196393	0.083337184675153	0.369873825798881	520.964	500.804	520.09475922	182	0	0.417418417744053	-0.457158523482623	0.457158523482623	0.417418417744053	1	1.68571428571429	2.4	35.4956927431633	10.1646598426715	2.33009439446244	-2.15334016708343	2.35890941723068	-2.27790973521861	7.80390492323068	-0.136993058389283	1.41120992881285	1249.43403846544	25.0014247532541	18.2329597710709	19.805385298017	16.685691751441	10.6690533581033	11.4552661215763	7.77749419303716	8.59294261024163	5.20103127223297	5.73474363850495	3.56095099393926	4.0213446628715	-3.37	73821849.1113918	24.7450424073842	10.4904578947568	6.4006616381946	209.607281209654	20.2703498926632	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	17.6673069586941	61.4577190996684	42.7938630697286	10.5860848054383	22.7026452808963	46.2132024967226	0	9.88388825179769	0	19.0179417632955	23.7230900198378	77.0741599880544	0	11.4990236665678	15.3704401618127	24.5460176923916	11.4990236665678	23.8188133332792	33.9930176776991	6.17629851744348	0	28.8935599164693	60.7941471877676	5.02263331374133	0	0	66.49	16.7623833228818	17.9657823270963	0	16.7070028887598	22.8803379360998	38.0638901946004	12.2632106400747	41.2981121416201	0	15.6175557289599	28.5556762870793	45.1379432514209	10.8870221311762	18.5067216948218	5.3135458644528	0.040361267176389	0.783643856625789	13.5073378439104	-1.09482379355125	1.44602566174485	0	0.208333333333333	35	2	6	0	1	1	2	1	3	4	2	11	5	0	1	1	4	6.591	132.1879	4.91721462968355
CHEMBL2158754	O=C(c1cc(Oc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)ccn1)N1CCCC1	13.3590927542225	-0.964694107402096	13.3590927542225	0.099981045396654	0.517049808036414	454.502	434.342	454.12750332	164	0	0.272084241689412	-0.457158523482623	0.457158523482623	0.272084241689412	0.9375	1.65625	2.40625	32.0920475699045	10.2518318047619	2.20484792356686	-2.14987419513967	2.25108074189855	-2.27790917797561	7.80389967044045	0.078638573240716	1.40394094759212	1152.3452354104	22.5014247532541	16.9770308250524	17.7935274059801	15.4743668860358	10.041088885094	10.4493371755579	7.21399762006742	7.62224591053128	4.84887128158624	5.05299542681817	3.31456973764752	3.55027199804304	-3.59	23846823.9715292	21.6348272607383	9.693582070633	5.35877511405168	188.773537465449	20.2703498926632	17.1929516614163	16.7468785668165	0	5.90717972935151	0	9.77851570501903	8.78083009534964	0	0	6.06636706846161	55.3913520312068	48.8602301381902	0	18.3122302332215	34.6122626064901	0	9.88388825179769	0	12.841643245852	23.7230900198378	78.1225168647078	0	11.4990236665678	15.3704401618127	20.1556026447168	11.4990236665678	12.2178734430467	33.9930176776991	0	11.6344416820918	23.3301084247723	60.7941471877676	0	0	0	66.49	11.6344416820918	13.5753672794215	0	11.0196166140763	28.5677242107834	38.0638901946004	6.06636706846161	47.4949557132332	0	15.6175557289599	16.9547363968467	32.3185517140028	5.23566717396894	18.5131417315865	5.96924476532951	1.29294706031657	-0.982026347936188	13.7632472520012	3.56021557501881	1.49567774237861	0	0.173913043478261	32	2	6	0	1	1	2	1	3	4	2	9	5	0	1	1	4	5.197	122.0919	4.34103515733557
CHEMBL2158768	O=C(c1cc(Oc2cccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c2)ccn1)N1CCCC1	12.5764705251979	-4.74986886796738	12.5764705251979	0.113155674657399	0.411732805485806	502.518	481.35	502.128646192	182	0	0.572596317337382	-0.457158523482623	0.572596317337382	0.457158523482623	0.914285714285714	1.6	2.31428571428571	32.0920478002334	10.2522213814331	2.30525197788586	-2.15059036109868	2.26178989987597	-2.27790934453388	7.80390148956562	-0.274190470766769	1.35412049874993	1199.11877556699	24.8382880464376	18.3405938577151	19.1570904386428	16.7481346953803	10.7216527453958	11.1299010358597	7.65728986367493	8.06553815413879	5.01716513948145	5.22128928471338	3.4806257145086	3.71632797490411	-3.86	77939262.9350388	24.2704635209306	10.5986863113522	7.06059627609667	204.417560212279	25.0072128464632	22.9424634947002	5.11243688472476	0	5.90717972935151	6.36235885903038	9.77851570501903	0	0	13.1712451430245	6.06636706846161	67.52408616813	42.7938630697286	0	27.4395082346964	34.6122626064901	0	9.88388825179769	0	19.2040021048824	23.7230900198378	72.5544422510776	0	17.2485354998517	20.1073031156128	24.5460176923916	17.2485354998517	12.2178734430467	40.3553765367295	0	0	23.3301084247723	66.8605142562292	0	0	0	75.72	6.36235885903038	17.9657823270963	0	16.7691284473602	28.5677242107834	25.9311560576772	30.4623118454595	41.2981121416201	0	20.3544186827599	16.9547363968467	46.6094670551018	5.28499117980584	18.528413104354	6.11121121626174	1.4366395678371	0.546070754903348	15.488293486408	-1.22480545867467	1.4697190940029	0	0.208333333333333	35	2	7	0	1	1	2	1	3	5	2	11	6	0	1	1	4	5.8174	128.8589	4.4672456210075
CHEMBL2158760	O=C(c1cc(Oc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)ccn1)N1CCCC1	12.9080548307504	-4.44015820375674	12.9080548307504	0.120941693544801	0.435520286364731	486.519	465.351	486.133731572	176	0	0.415985514523674	-0.457158523482623	0.457158523482623	0.415985514523674	0.941176470588235	1.58823529411765	2.29411764705882	32.0920477235325	10.1697962699169	2.30011124406093	-2.1513757751935	2.3061089003829	-2.27790954902242	7.80390167476459	-0.137097495394858	1.40063510536806	1196.58562410505	24.131181265251	17.9323455672513	18.748842148179	16.275008148918	10.563404454932	10.9716527453958	7.66367331876599	8.07192160922985	5.11916813597556	5.32329228120749	3.51396231900221	3.74966457939772	-3.66	51064462.6518773	23.4965773228078	10.0843174630672	6.01591626075801	199.304014982772	20.2703498926632	17.1929516614163	5.11243688472476	0	5.90717972935151	6.17629851744348	9.77851570501903	0	13.1712451430245	0	12.1327341369232	61.4577190996684	42.7938630697286	5.563451491697	22.7026452808963	34.6122626064901	0	9.88388825179769	0	19.0179417632955	23.7230900198378	78.1178937427746	0	11.4990236665678	15.3704401618127	24.5460176923916	11.4990236665678	12.2178734430467	33.9930176776991	6.17629851744348	0	28.8935599164693	66.8605142562292	0	0	0	66.49	11.7397500091405	17.9657823270963	0	16.7070028887598	22.8803379360998	38.0638901946004	18.3295777085363	41.2981121416201	0	15.6175557289599	16.9547363968467	44.610265590978	5.23120288825466	18.5042850518639	5.7991705967732	0.33971082695915	0.820729026619613	14.9177501660599	-0.932950974000045	1.45983682649155	0	0.208333333333333	34	2	6	0	1	1	2	1	3	4	2	10	5	0	1	1	4	5.9376	127.1779	4.56863623584101
CHEMBL4160062	O=C(c1ccc(O)cc1O)[C@@H]1[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccccc2)[C@H]1c1ccccc1	13.9085555765516	-0.839118480725624	13.9085555765516	0.012010057109264	0.275244690711892	480.516	456.324	480.157288488	180	0	0.170553668418867	-0.507822519497657	0.507822519497657	0.170553668418867	0.5	0.861111111111111	1.19444444444444	16.2715060935801	9.49023122317493	2.57916273290176	-2.50978006088658	2.59885577806396	-2.50922805295779	6.09155364963572	0.045230877732278	1.67117804496346	1319.78141690738	25.3966122676395	19.1523563467201	19.1523563467201	17.3630811007041	11.5881443016475	11.5881443016475	9.05590644289173	9.05590644289173	7.01557126518126	7.01557126518126	5.39611106039574	5.39611106039574	-4.58	125259508.469077	23.1754132215463	9.22649560338654	3.96446402820061	207.286486479411	20.4261095793628	22.9980473331356	11.5664898927299	0	0	0	9.58907436814364	0	0	0	60.6636706846161	35.3923712572404	35.8043583215688	11.126902983394	30.0151839475065	11.5664898927299	0	0	11.8358120923228	11.8358120923228	0	119.315679062174	0	22.9980473331356	0	0	22.9980473331356	0	31.9925994720927	0	11.8358120923228	43.6786924272544	97.0618730953858	0	0	0	115.06	23.4023019850527	30.0151839475065	0	45.9607624088524	0	23.2596371203172	24.2654682738464	0	60.6636706846161	0	0	0	0	27.8171111531032	40.3420662695869	1.77762986058621	-4.36825819803092	26.4314509147546	0	0	0	0.133333333333333	36	4	6	1	0	1	4	0	4	6	4	6	6	1	0	1	5	5.38820000000001	133.5502	5.42021640338319
CHEMBL4171325	O=C(c1ccc(O)cc1O)[C@@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)c1ccc(O)cc1O	13.9085555765516	-0.839118480725624	13.9085555765516	0.012010057109264	0.275244690711892	480.516	456.324	480.157288488	180	0	0.170553668418867	-0.507822519497657	0.507822519497657	0.170553668418867	0.5	0.861111111111111	1.19444444444444	16.2715060935801	9.49023122317494	2.57916273290176	-2.50978006088657	2.59885577806395	-2.5092280529578	6.09155364963571	0.045230877732278	1.67117804496345	1319.78141690738	25.3966122676395	19.1523563467201	19.1523563467201	17.3630811007041	11.5881443016475	11.5881443016475	9.05590644289172	9.05590644289172	7.01557126518125	7.01557126518125	5.39611106039575	5.39611106039575	-4.58	125259508.469077	23.1754132215463	9.22649560338654	3.96446402820061	207.286486479411	20.4261095793628	22.9980473331356	11.5664898927299	0	0	0	9.58907436814364	0	0	0	60.6636706846161	35.3923712572404	35.8043583215688	11.126902983394	30.0151839475065	11.5664898927299	0	0	11.8358120923228	11.8358120923228	0	119.315679062174	0	22.9980473331356	0	0	22.9980473331356	0	31.9925994720927	0	11.8358120923228	43.6786924272544	97.0618730953858	0	0	0	115.06	23.4023019850527	30.0151839475065	0	45.9607624088524	0	23.2596371203172	24.2654682738464	0	60.6636706846161	0	0	0	0	27.8171111531032	40.3420662695869	1.77762986058621	-4.36825819803092	26.4314509147546	0	0	0	0.133333333333333	36	4	6	1	0	1	4	0	4	6	4	6	6	1	0	1	5	5.38820000000001	133.5502	5.45593195564972
CHEMBL4103870	O=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)sc2c1CCCC2	13.2914923469388	-0.44830236589075	13.2914923469388	0.002610788014829	0.352518009721531	363.438	346.302	363.092914404	130	0	0.268969521602547	-0.288547134616444	0.288547134616444	0.268969521602547	0.961538461538462	1.65384615384615	2.34615384615385	32.1335614432551	9.89624368552923	2.26432728395715	-2.12424473414728	2.41047669286336	-2.08090432346841	7.15809024762484	-0.384440365399469	1.8270547386584	974.495720916196	18.0956473593183	14.1047863048082	14.921282885736	12.6478670455408	8.64028519387131	9.45678177479904	6.41415608328112	7.51932779880366	4.7746560492254	6.11553002514345	3.47777452166723	4.86979125591561	-2.79	1512392.59962514	16.6662624160418	6.84346137178656	2.94791176926068	154.819332043034	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	11.3367858779347	30.331835342308	48.9429236120213	33.0139315077198	4.92331104881767	9.71784823288949	22.8074170989832	0	0	0	25.683286491704	0	86.2791235537124	0	10.4405986853983	0	5.68738627468356	0	11.3367858779347	10.7065559951826	12.841643245852	10.1143182687656	39.2036820987161	54.5973036161545	0	10.4405986853983	0	60.21	4.92331104881767	14.9088554528374	0	11.4706312210485	5.563451491697	41.6873366687993	22.5733328223215	23.469520014858	30.331835342308	0	0	0	1.71703086944654	26.0274783503888	10.8637165943345	3.5013939990852	-0.043378684807256	15.9005184988932	4.19990703932578	0	0	0.190476190476191	26	0	4	1	0	1	2	1	3	4	0	5	4	0	0	0	4	5.4331	102.9259	4.8353497840657
CHEMBL4090848	O=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)sc2c1CCCCC2	13.403737244898	-0.444170134485792	13.403737244898	0.000944121348162	0.248915424454786	377.465	358.313	377.108564468	136	0	0.268969521602547	-0.288547134616456	0.288547134616456	0.268969521602547	0.925925925925926	1.62962962962963	2.33333333333333	32.1335615078841	9.93940787678184	2.25874912066235	-2.07636632191629	2.40584733744885	-2.05544067259191	7.15802095297054	-0.384440391811793	1.83258916347547	990.402292447965	18.8027541405048	14.8118930859948	15.6283896669225	13.1478670455408	9.14028519387131	9.95678177479904	6.76770947387439	7.87288118939693	5.02465604922539	6.36553002514345	3.65455121696387	5.04656795121224	-2.79	2074695.34369189	17.6152165625923	7.4469523152395	3.42547642711511	161.184274157431	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	11.3367858779347	36.7526569652341	48.9429236120213	33.0139315077198	4.92331104881767	9.71784823288949	22.8074170989832	0	0	0	32.1041081146301	0	86.2791235537124	0	10.4405986853983	0	5.68738627468356	0	11.3367858779347	10.7065559951826	12.841643245852	10.1143182687656	45.6245037216421	54.5973036161545	0	10.4405986853983	0	60.21	4.92331104881767	14.9088554528374	0	11.4706312210485	5.563451491697	41.6873366687993	28.9941544452475	23.469520014858	30.331835342308	0	0	0	1.73036420277988	26.1970962204937	10.9019110387789	3.52694672017363	-0.038749055177627	15.9614598569179	5.38763768270036	0	0	0.227272727272727	27	0	4	1	0	1	2	1	3	4	0	5	4	0	0	0	4	5.8232	107.5429	4.39653084026616
CHEMBL4101968	O=C(c1ccc([N+](=O)[O-])cc1)c1c(C#Cc2ccccc2)sc2c1CCCC2	13.261724930713	-0.460835610797732	13.261724930713	0.020379405004259	0.269688421044812	387.46	370.324	387.092914404	138	0	0.268969521627063	-0.28852182444545	0.28852182444545	0.268969521627063	0.964285714285714	1.67857142857143	2.39285714285714	32.1335611169413	9.90735743206047	2.25315856173551	-2.11822326118955	2.3529559046747	-2.0831239265496	7.12767792884885	-0.384440414602041	1.76367013752411	1102.48947282078	19.5098609216914	15.1047863048082	15.921282885736	13.6310302931352	9.14028519387131	9.95678177479903	6.66415608328112	7.76932779880366	4.83283595533562	6.04006974347413	3.42341982748366	4.66356474066228	-3.23	3902941.74442317	18.1481604618108	7.79191239304148	3.59744702071961	166.548441663686	0	0	5.78324494636494	0	5.68738627468356	0	14.9088554528374	0	0	11.3367858779347	24.1195355242405	61.4326405761031	28.1367843140185	15.363909734216	9.71784823288949	22.8074170989832	0	0	0	25.683286491704	0	96.7197222391107	0	11.8408686377113	0	5.68738627468356	0	11.3367858779347	10.7065559951826	12.841643245852	21.9551869064769	49.6442807841144	54.5973036161545	0	0	0	60.21	4.92331104881767	14.9088554528374	0	11.4706312210485	11.126902983394	41.6873366687993	29.1426154675477	11.3367858779347	30.331835342308	11.8408686377113	0	0	1.60956842613589	25.7164049785633	10.8803497373412	3.12877804205272	6.2613033349627	15.5141892989861	4.05607284862471	0	0	0.173913043478261	28	0	4	1	0	1	2	1	3	4	0	5	3	0	0	0	4	5.1659	109.9119	4.9115095298176
CHEMBL2337949	O=C(c1ccc2c(c1)Sc1ccccc1N2)c1c[nH]c2ccccc12	13.0030991748551	0.041396867388931	13.0030991748551	0.041396867388931	0.4100290801195	342.423	328.311	342.082684068	120	0	0.19471212626661	-0.36042027304967	0.36042027304967	0.19471212626661	0.84	1.64	2.6	32.1665810475648	10.0210441532185	2.1896556867943	-2.20561450819226	2.43919398573187	-2.03919999628974	7.99378964629684	0.103538139423395	1.54837749490755	1129.66629745301	16.8027541405049	13.2446998112032	14.061196392131	12.2928263356837	8.08245711497726	8.89895369590498	6.01121829311742	7.09499524960425	4.45398451931646	5.58757122425706	3.18862430781348	4.21610720879839	-2.98	1382384.83719042	14.370376727888	5.5333268933042	2.33883352786182	148.630021754259	10.3007671249535	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	42.0937202916992	36.3982024107697	38.0176384381237	11.3747725493671	4.79453718407182	39.8228273772042	0	4.98397852094721	0	9.79096695103555	5.31678860400633	84.0537843080848	0	0	5.31678860400633	11.3747725493671	0	11.7618849493911	10.7672234673121	0	0	15.9214401674658	82.7178482757264	0	10.9029249320811	0	44.89	0	4.79453718407182	0	5.78324494636494	11.126902983394	27.173180956966	4.89548347551778	17.9587285210042	54.5973036161545	22.4335012618768	0	0	1.69241255144033	18.4252486871828	4.39228577844514	4.54681833278154	0.041396867388931	21.9364189377542	1.79875217834047	0	0	0	25	2	3	0	1	1	3	1	4	3	2	4	2	0	0	0	5	5.6071	102.0209	6.26440110030182
CHEMBL1086740	O=C(c1ccc2nc(NC(=O)C(F)(F)F)cn2c1)c1cc(C(F)(F)F)ccc1F	13.9057220672679	-5.14091855115481	13.9057220672679	0.031054316788444	0.510862383716647	419.256	411.192	419.050474036	152	0	0.471079405166286	-0.304118485638289	0.471079405166286	0.304118485638289	0.96551724137931	1.6551724137931	2.27586206896552	19.4171695813743	10.0145447546683	2.38731202725759	-2.09198866448041	2.30686129305671	-2.29527450686542	6.08870260422827	-0.166946952649502	1.94656214421874	1116.39250282001	21.5601134533856	13.8981269673196	13.8981269673196	13.3582104765859	7.64440986216559	7.64440986216559	5.78277870796113	5.78277870796113	3.75061360489205	3.75061360489205	2.40465928703065	2.40465928703065	-3.44	1907766.38349631	20.2982757451219	6.86575924499354	4.19911559068119	156.317728363486	9.71748321026812	11.4643980618136	11.6011077242	0	0	18.2597767642385	9.58907436814364	9.37439356862203	26.3424902860489	0	0	30.331835342308	11.7602950633101	17.3237465550071	40.3219797018674	23.1554646743192	0	9.384673127209	0	12.352597034887	5.31678860400633	65.2330978016711	0	0	5.31678860400633	36.5507681115588	0	0	27.2513963203689	10.9708357015153	5.8172208410459	21.4848916591628	42.7255224855342	0	5.64717722076773	0	63.47	46.8050083128783	40.3219797018674	0	11.2106287124647	18.1991012053848	22.8607488179496	11.3831556724679	0	0	4.98397852094721	0	90.2639601948483	0	27.0950152935219	1.5190647772475	-2.26540994170318	-4.98393447825869	3.64269438882246	-7.93805690114492	0	0	0.117647058823529	29	1	5	0	0	0	1	2	3	4	1	12	3	0	0	0	3	4.224	84.7112	4.44009337496389
CHEMBL1095688	O=C(c1ccc2nc(NC(=O)C(F)(F)F)cn2c1)c1cc2ccccc2[nH]1	12.6921705560987	-5.00739039319795	12.6921705560987	0.256911049658614	0.540028193797825	372.306	361.218	372.083410252	136	0	0.471079405166286	-0.3518125092732	0.471079405166286	0.3518125092732	1.07407407407407	1.85185185185185	2.59259259259259	19.4133695817985	10.1174621380882	2.38613423046935	-2.03596830215317	2.20275880050688	-2.29527410112306	6.09682022788339	-0.166945790247389	1.64374107594069	1157.22886029508	19.1814337969452	13.540969613662	13.540969613662	12.8086816537292	7.8051475828138	7.8051475828138	5.86065732230534	5.86065732230534	3.98689354413847	3.98689354413847	2.72474293705742	2.72474293705742	-3.62	1717588.55235246	16.8273252360525	5.97440295779185	3.14333041659492	149.181469590133	14.7014617312153	5.64717722076773	5.81786277783503	5.78324494636494	0	12.083478246795	9.58907436814364	4.98397852094721	13.1712451430245	0	18.1991012053848	24.2654682738464	22.6632199953911	11.8907715664615	22.7603195111681	34.0583896064003	0	14.3686516481562	0	6.17629851744348	5.31678860400633	66.1156361090029	0	0	5.31678860400633	18.9891079208595	0	0	32.2353748413161	4.79453718407182	0	16.0519166706173	54.8582566224574	0	16.5501021528488	0	79.26	12.083478246795	22.7603195111681	0	11.6011077242	16.9045567073132	10.9029249320811	28.9271158864112	11.3831556724679	24.2654682738464	9.96795704189442	0	38.4002073528493	0	30.6242013938083	2.57291005534089	1.82295976729153	-2.64306040837207	12.1603517485309	-2.35423657611557	0	0	0.055555555555556	27	2	6	0	0	0	1	3	4	4	2	9	3	0	0	0	4	3.5474	91.6079	4.28149831113273
CHEMBL1088159	O=C(c1ccc2nc(NC(=O)C(F)(F)F)cn2c1)c1ccc(C(F)(F)F)cc1F	13.9957220672679	-5.12794465285124	13.9957220672679	0.061959050148986	0.510862383716647	419.256	411.192	419.050474036	152	0	0.471079405166286	-0.304118485644241	0.471079405166286	0.304118485644241	0.96551724137931	1.6551724137931	2.24137931034483	19.4171746791504	10.0221142020757	2.38718604013712	-2.08594435145937	2.30376441368965	-2.29527445095289	6.08768693303176	-0.166946907017865	1.90337119540559	1116.39250282001	21.5601134533856	13.8981269673196	13.8981269673196	13.3582104765859	7.64440986216559	7.64440986216559	5.78277870796113	5.78277870796113	3.75333854830081	3.75333854830081	2.40462984294628	2.40462984294628	-3.44	1898610.37690045	20.2982757451219	6.86575924499354	4.19911559068119	156.317728363486	9.71748321026812	11.4643980618136	11.6011077242	0	0	18.2597767642385	9.58907436814364	9.37439356862203	26.3424902860489	0	0	30.331835342308	11.7602950633101	17.3237465550071	40.3219797018674	23.1554646743192	0	9.384673127209	0	12.352597034887	5.31678860400633	65.2330978016711	0	0	5.31678860400633	36.5507681115588	0	0	27.2513963203689	10.9708357015153	5.8172208410459	21.4848916591628	42.7255224855342	0	5.64717722076773	0	63.47	46.8050083128783	40.3219797018674	0	17.2769957809263	12.1327341369232	22.8607488179496	11.3831556724679	0	0	4.98397852094721	0	89.7734227521866	0	27.0758400451358	1.53378643913262	-1.98713426118814	-5.02495337960172	3.79937302024364	-7.83700128257541	0	0	0.117647058823529	29	1	5	0	0	0	1	2	3	4	1	12	3	0	0	0	3	4.224	84.7112	4.55284196865778
CHEMBL3785970	O=C(c1ccccc1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.222135779868	-0.450674288233812	13.222135779868	0.204046306794323	0.469716817784166	394.43	376.286	394.131742436	146	0	0.345006483353998	-0.422245187083389	0.422245187083389	0.345006483353998	0.9	1.56666666666667	2.33333333333333	16.3926741531336	9.98121487220556	2.342460050652	-2.21653685673014	2.33333392033006	-2.2654511374744	6.05554781657307	0.07109330299688	1.60346958898617	1310.57253568519	20.5014247532541	16.0638831506121	16.0638831506121	14.7035099382067	9.74845362525197	9.74845362525197	7.17840530501908	7.17840530501908	5.27585143394488	5.27585143394488	3.77130708517769	3.77130708517769	-3.99	15411000.9952157	18.0649076110473	7.44380991936465	3.20189022401832	172.434346567812	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	66.7300377530777	29.8289197655434	17.3704973290878	17.3169773236157	9.21168812112517	22.5881090882292	0	5.00891252395453	5.10140752573972	12.462662452074	0	118.105984005165	0	0	5.62558631907799	0	0	0	16.6277772560767	0	0	33.9475541112368	105.308601673789	0	10.969244356107	0	62.88	5.62558631907799	9.58907436814364	0	11.9490205584995	28.8424297507329	10.9496757061618	5.00891252395453	24.2654682738464	66.7300377530777	5.10140752573972	4.41715093705335	5.48667107063211	0	25.8810717875432	6.89970575897434	2.52801970067437	-0.204046306794323	27.6390470932787	0.436197562358277	0	0	0.08	30	0	5	0	1	1	3	1	4	4	0	5	3	0	0	0	5	4.7845	115.4325	5.23136189875239
CHEMBL4066119	O=C(c1ccccc1)c1c(-c2ccccc2)sc2c1CCCC2	13.180192271353	0.170234315948602	13.180192271353	0.170234315948602	0.580687388755078	318.441	300.297	318.107836196	114	0	0.194283093860857	-0.288547206474993	0.288547206474993	0.194283093860857	0.826086956521739	1.47826086956522	2.21739130434783	32.1335612075895	9.89703663773528	2.25928348252527	-2.12385817905974	2.40894789603658	-2.07802194372955	7.15808344808761	0.103394867096244	1.90184818869901	831.037946682718	15.6480536021256	12.9184263975702	13.7349229784979	11.3433365929005	8.14084642192826	8.95734300285599	5.97619767763854	7.08136939316108	4.47032189560307	5.81119587152113	3.33278111690556	4.72479785115393	-2.19	434969.142982035	14.4052977874504	6.13157048614747	2.63751354811613	140.166356320534	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	60.6636706846161	36.810189475098	20.8811973707966	0	4.79453718407182	17.1200308242997	0	0	0	25.683286491704	0	82.2311723534084	0	10.4405986853983	0	0	0	11.3367858779347	5.78324494636494	12.841643245852	0	39.2036820987161	60.6636706846161	0	10.4405986853983	0	17.07	0	4.79453718407182	0	5.78324494636494	0	34.4091449146443	23.2822419312503	0	59.8677224256276	12.1327341369232	0	0	1.81721348261527	15.7364304610733	0	4.1926776266062	0.170234315948602	20.0117970521542	4.57164706160242	0	0	0.190476190476191	23	0	1	1	0	1	2	1	3	2	0	2	3	0	0	0	4	5.5249	96.2715	4.62342304294349
CHEMBL4084997	O=C(c1ccccc1)c1c(-c2ccccc2)sc2c1CCCCC2	13.2924371693122	0.174863945578231	13.2924371693122	0.174863945578231	0.429937649269954	332.468	312.308	332.12348626	120	0	0.194283093854999	-0.288547206475005	0.288547206475005	0.194283093854999	0.791666666666667	1.45833333333333	2.20833333333333	32.1335612721925	9.94105354945746	2.253311895964	-2.07469888436943	2.40423188754599	-2.05046186714458	7.15801414894983	0.103408894521711	1.89736318732658	846.436245206076	16.3551603833121	13.6255331787567	14.4420297596845	11.8433365929005	8.64084642192826	9.45734300285599	6.32975106823181	7.43492278375435	4.72032189560307	6.06119587152113	3.50955781220219	4.90157454645057	-2.19	596328.802814596	15.3442723196901	6.73958235708254	2.82506850303387	146.531298434931	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	67.0844923075421	36.810189475098	20.8811973707966	0	4.79453718407182	17.1200308242997	0	0	0	32.1041081146301	0	82.2311723534084	0	10.4405986853983	0	0	0	11.3367858779347	5.78324494636494	12.841643245852	0	45.6245037216421	60.6636706846161	0	10.4405986853983	0	17.07	0	4.79453718407182	0	5.78324494636494	0	34.4091449146443	29.7030635541763	0	47.7349882887044	24.2654682738464	0	0	1.8305468159486	15.8637216553288	0	4.21656368102797	0.174863945578231	20.0777384101789	5.83656549193752	0	0	0.227272727272727	24	0	1	1	0	1	2	1	3	2	0	2	3	0	0	0	4	5.915	100.8885	4.65541125742129
CHEMBL4098568	O=C(c1ccccc1)c1c(C#Cc2ccccc2)sc2c1CCCC2	13.1504248551272	0.10866822037457	13.1504248551272	0.10866822037457	0.458619372324869	342.463	324.319	342.107836196	122	0	0.19492682294228	-0.288521896317215	0.288521896317215	0.19492682294228	0.84	1.52	2.28	32.1335608812748	9.90822019988439	2.24748502628728	-2.11785118358748	2.35048757327671	-2.08026618408237	7.1276715141905	0.103322582414044	1.80551136675227	955.822546375775	17.0622671644987	13.9184263975702	14.7349229784979	12.3264998404949	8.64084642192826	9.45734300285599	6.22619767763854	7.33136939316108	4.5285018017133	5.7357355898518	3.27842642272198	4.51857133590061	-2.63	1124144.72979364	15.8720891437393	7.08788170276992	3.2895577051895	151.895465941187	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	11.3367858779347	54.4513708665485	49.2999064391799	16.0040501770953	10.4405986853983	4.79453718407182	17.1200308242997	0	0	0	25.683286491704	0	92.6717710388067	0	11.8408686377113	0	0	0	11.3367858779347	5.78324494636494	12.841643245852	11.8408686377113	49.6442807841144	60.6636706846161	0	0	0	17.07	0	4.79453718407182	0	5.78324494636494	0	40.8299665375703	16.8614203083243	11.3367858779347	60.6636706846161	11.8408686377113	0	0	1.70975103930461	15.4212571911481	0	3.80575228856975	6.61880010183086	19.5166265082454	4.42781287090134	0	0	0.173913043478261	25	0	1	1	0	1	2	1	3	2	0	2	2	0	0	0	4	5.2577	103.2575	4.63638802010786
CHEMBL2377061	O=C(c1ccccc1)c1sc(N2CCCCC2)nc1Br	12.4851456601159	0.040031887755102	12.4851456601159	0.040031887755102	0.780014701962678	351.269	336.149	350.0088462	104	0	0.20533973361778	-0.348048871484969	0.348048871484969	0.20533973361778	1.15	1.85	2.55	79.9187312129629	10.1205162948209	2.21258107883348	-2.25252467254479	2.32528057946364	-2.286093915323	9.10292281698108	0.103681720428832	1.8696315456599	605.591003820299	13.9493829893763	11.0111734968177	13.4136666168602	9.75402019542349	6.76531420000698	8.37480905049206	4.85923162522106	6.58789117471963	3.44330840270009	5.39450654317736	2.37207197220742	4.05185824190377	-1.2	68618.4912370828	13.7680103550296	6.05694444444444	2.78586459772558	130.321233485658	4.89990973085048	9.48034321268518	5.13155847983933	5.78324494636494	0	0	4.79453718407182	4.98397852094721	0	0	41.6686212202428	35.1924087667274	18.6529643035221	0	4.79453718407182	38.1815332020884	0	4.98397852094721	0	19.262464868778	17.9894225426756	45.3756300466902	0	0	4.89990973085048	5.13155847983933	0	27.2667297758841	23.8567362791373	0	0	34.4976007382481	34.9350313612919	0	0	0	33.2	0	4.79453718407182	0	5.78324494636494	15.0437947043822	18.2210712916645	30.5992507467128	0	30.331835342308	25.813832149747	0	0.663820861678005	4.9208238851096	19.9762383471907	0.954496409674981	0.710226074997901	0.040031887755102	9.36430532553165	3.70553182383427	2.08119205089443	0	0.333333333333333	20	0	3	0	1	1	1	1	2	4	0	5	3	0	1	1	3	4.1269	85.7525000000001	4.20760831050175
CHEMBL2377060	O=C(c1ccccc1)c1sc(N2CCCCC2)nc1Cl	12.4307012156715	-0.045037556689342	12.4307012156715	0.045037556689342	0.803103472807725	306.818	291.698	306.05936178	104	0	0.20572099175411	-0.348038184188794	0.348038184188794	0.20572099175411	1.15	1.85	2.55	35.4956981292692	10.119887473945	2.21526295445399	-2.25232311294683	2.32291780728988	-2.28603760017264	7.17836780024229	0.103762265671838	1.8696315456599	605.591003820299	13.9493829893763	11.0111734968177	12.5835990237639	9.75402019542349	6.76531420000698	7.95977525394394	4.85923162522106	6.19476552003728	3.44330840270009	4.94378845894794	2.37207197220742	3.67537711350674	-1.39	68618.4912370828	13.5865471884806	5.93557648014049	2.71503751814293	126.756952106898	4.89990973085048	4.8771471937013	10.2846682967321	5.78324494636494	0	0	4.79453718407182	4.98397852094721	0	0	53.2695611104753	19.262464868778	18.6529643035221	0	4.79453718407182	33.8525291943715	0	4.98397852094721	0	19.262464868778	17.9894225426756	45.9255438445991	0	0	4.89990973085048	5.13155847983933	0	22.9377257681672	23.8567362791373	0	0	34.4976007382481	30.331835342308	5.15310981689279	0	0	33.2	0	4.79453718407182	0	5.78324494636494	15.5937085022911	18.2210712916645	30.5992507467128	12.1327341369232	18.1991012053848	9.88388825179769	11.6009398902325	0	7.56303453325775	19.5648803224994	1.19297004913076	0.655781630553456	-0.045037556689342	9.21186512491437	3.6287089071676	2.00557476694381	0	0.333333333333333	20	0	3	0	1	1	1	1	2	4	0	5	3	0	1	1	3	4.0178	83.0625	4.16115090926274
CHEMBL3786130	O=C(c1ccccc1Cl)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1	13.3585246687569	-0.475644281375101	13.3585246687569	0.319787047535063	0.408122984524715	428.875	411.739	428.092770084	152	0	0.345006483354046	-0.422245187083389	0.422245187083389	0.345006483354046	0.967741935483871	1.67741935483871	2.48387096774194	35.4956921644358	9.98108213060721	2.34912245687128	-2.22072394772813	2.34307670306192	-2.26873123275643	6.33434979010282	0.071111109176738	1.61638474849109	1378.43374039799	21.3716682412572	16.3644973544317	17.1204263004501	15.1141935407296	9.85410252842325	10.2320670014325	7.29222617929024	7.69942630603085	5.3593772421491	5.68896546318914	3.81636678687348	4.03293371268063	-3.7	22061059.9528716	19.2746042115363	7.85298573954256	3.532980487705	182.737612794694	4.41715093705335	5.58302014164224	0	0	5.90717972935151	5.62558631907799	4.79453718407182	9.80344970802635	5.10140752573972	0	72.2646105748486	29.8289197655434	11.8070458373908	27.903062129054	9.21168812112517	34.1890489784618	0	5.00891252395453	5.10140752573972	12.462662452074	0	117.062250250445	0	0	5.62558631907799	0	0	11.6009398902325	16.6277772560767	0	0	33.9475541112368	99.2422346053275	5.02263331374133	10.969244356107	0	62.88	5.62558631907799	9.58907436814364	0	11.9490205584995	33.8650630644743	10.9496757061618	5.00891252395453	36.3982024107697	48.5309365476929	5.10140752573972	16.0180908272859	5.48467518585845	6.27425503775108	26.0504647916584	7.15303151854559	2.18526296825825	-0.319787047535063	25.2243731501496	0.392168839758126	0	0	0.08	31	0	5	0	1	1	3	1	4	4	0	6	3	0	0	0	5	5.4379	120.4425	5.19586056766465
CHEMBL3594049	O=C(c1ccccc1F)N(c1ccccc1)c1ccnc2ccc(-c3ccc(O)cc3)cc12	14.5835313524854	-0.577245296724011	14.5835313524854	0.012958816242547	0.34138394989425	434.47	415.318	434.143056068	160	0	0.265325465386506	-0.507966244930882	0.507966244930882	0.265325465386506	0.787878787878788	1.48484848484848	2.24242424242424	19.1421964221767	10.013608562942	2.23903480265155	-2.24606802518588	2.3530735955163	-2.26719473060876	6.14668570774779	0.099537928634623	1.71900391576232	1450.52371487319	22.7858818036303	17.5201583953862	17.5201583953862	16.1141935407296	10.4387826766328	10.4387826766328	7.56483819098704	7.56483819098704	5.48182218059792	5.48182218059792	3.85806361153521	3.85806361153521	-4.51	49620305.3478623	20.3958827296435	8.5533120621065	3.92134952619488	189.750065290137	5.10652739484071	11.5667326743298	0	0	5.90717972935151	0	14.6784254358695	4.39041504767482	0	0	48.5309365476929	65.7242065995485	17.2704540607614	16.7675384839968	14.2914796265873	28.1848772107997	0	4.98397852094721	0	0	4.89990973085048	120.705756068203	0	16.8764148166779	4.89990973085048	15.7651875970419	5.74951183328391	0	15.9976856451394	0	5.8172208410459	10.3579886757688	109.325083735461	0	22.029827915475	0	53.43	11.7244005703974	14.2914796265873	0	11.3129633249809	16.8914732669834	16.5131271978588	17.0326438677737	36.5286789139211	60.6636706846161	4.98397852094721	0	14.5835313524854	0	19.621715184033	10.3720953920254	3.72774570500581	-0.860144813468987	29.5803892186118	1.64133462797424	0	0	0	33	1	4	0	0	0	4	1	5	3	1	5	4	0	0	0	5	6.72500000000001	128.1553	4.65757731917779
CHEMBL3330392	O=C(c1cccnc1)c1cc(Br)ccc1O	11.9985185185185	-0.243611111111111	11.9985185185185	0.030506424792139	0.859208082619286	278.105	270.041	276.973840596	80	0	0.197830193969242	-0.507183492388843	0.507183492388843	0.197830193969242	1.3125	2.125	2.8125	79.9187310603106	10.0437861904612	2.13104270388816	-2.03401864417365	2.23625642549283	-2.0144445536855	9.10300404713145	0.103119881600904	2.45607961451141	525.796899078386	11.5436055954405	8.22209183880039	9.80808837791509	7.68154055035206	4.61516176654973	5.40816003610708	3.23229554793769	4.14797107672938	2.12695132137802	2.62020296009506	1.34270756499789	1.70379282545537	-1.68	5299.25403456838	10.8251503521055	4.4478613392282	2.11515486967538	100.896390878785	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	15.9299438979493	30.331835342308	22.4298581507556	5.563451491697	9.90106457891253	21.7131888443143	0	4.98397852094721	0	0	0	58.3251449847606	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	15.8737508621528	0	0	15.9214401674658	47.1982420013666	0	0	0	50.19	0	9.90106457891253	0	17.0962082713458	5.563451491697	4.47271951583241	12.2632106400747	30.4623118454595	0	20.9139224188966	0	0.747722505668934	3.25819326341648	15.8676850670824	9.6046164021164	0.720625	-0.274117535903249	8.08894073601663	3.06966789493575	0	0	0	16	1	3	0	0	0	1	1	2	3	1	4	2	0	0	0	2	2.7807	63.4763	4.22040350874218
CHEMBL3330393	O=C(c1cccnc1)c1cc(Cl)cc(Cl)c1O	12.0542901234568	-0.375	12.0542901234568	0.046055839002268	0.849715325812471	268.099	261.043	266.985383824	86	0	0.197900519417508	-0.505608278442239	0.505608278442239	0.197900519417508	1.29411764705882	2.05882352941176	2.70588235294118	35.4968351097156	10.0415371389362	2.16412890303622	-2.05550172059067	2.318686413259	-2.01900685887116	6.36280596054525	0.103125657163852	2.51768967351893	570.21835384454	12.4138490834436	8.52270604261999	10.0345639346569	8.09222415287502	4.72081066972101	5.47673961573946	3.35460379927348	4.19823970648607	2.19652943847632	2.70286281755547	1.39164548314027	1.88506023110575	-1.58	7724.07883900772	11.8923748258637	4.73474408947807	2.40375407023564	107.635375726907	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	23.201879780465	24.2654682738464	22.9797719486645	10.5860848054383	9.90106457891253	28.98512472683	0	4.98397852094721	0	0	0	57.8313250279492	0	5.74951183328391	0	0	5.74951183328391	23.201879780465	15.8737508621528	0	0	15.9214401674658	36.6591554170726	10.0452666274827	0	0	50.19	0	9.90106457891253	0	22.1188415850872	10.5860848054383	0	18.3295777085363	18.3295777085363	0	4.98397852094721	23.201879780465	0	11.5385821715517	15.8916309208869	10.0596601788864	0.427438271604938	-0.648222474174855	5.98272628495843	2.97040686850872	0	0	0	17	1	3	0	0	0	1	1	2	3	1	5	2	0	0	0	2	3.325	65.7963	4.54211810326601
CHEMBL3330391	O=C(c1cccnc1)c1cc(Cl)ccc1O	11.9607098765432	-0.298055555555555	11.9607098765432	0.084950869236583	0.811711363437421	233.654	225.59	233.024356176	80	0	0.197843325002799	-0.507183042151019	0.507183042151019	0.197843325002799	1.3125	2.125	2.8125	35.4956911438886	10.0429866585126	2.13215123041566	-2.03256691018536	2.23316696157912	-2.01396902725885	6.30864468986502	0.103126258557901	2.45607961451141	525.796899078386	11.5436055954405	8.22209183880039	8.97802078481884	7.68154055035206	4.61516176654973	4.99312623955895	3.23229554793769	3.66873132840968	2.12695132137802	2.36204842416576	1.34270756499789	1.51481058895076	-1.87	5299.25403456838	10.641277236412	4.32700436909502	2.04151014303767	97.3321095000255	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	11.6009398902325	30.331835342308	22.9797719486645	5.563451491697	9.90106457891253	17.3841848365975	0	4.98397852094721	0	0	0	58.8750587826695	0	5.74951183328391	0	0	5.74951183328391	11.6009398902325	15.8737508621528	0	0	15.9214401674658	42.7255224855342	5.02263331374133	0	0	50.19	0	9.90106457891253	0	17.0962082713458	10.5860848054383	0	24.3959447769979	18.3295777085363	0	4.98397852094721	11.6009398902325	0	5.76939911046723	15.808609063996	9.97425248803225	0.597746913580247	-0.383006424792138	7.65235701688083	3.02508627628006	0	0	0	16	1	3	0	0	0	1	1	2	3	1	4	2	0	0	0	2	2.6716	60.7863	4.60554831917378
CHEMBL3330390	O=C(c1cccnc1)c1cc(F)ccc1O	12.9442729591837	-0.564777494331066	12.9442729591837	0.062037037037037	0.783968701833809	217.199	209.135	217.053906716	80	0	0.197896184866442	-0.507181220896729	0.507181220896729	0.197896184866442	1.3125	2.125	2.8125	19.1421428051761	10.0404925040472	2.13655872109839	-2.02772375150336	2.2042056363944	-2.02037277531587	6.09934124771497	0.103078880256594	2.45607961451141	525.796899078386	11.5436055954405	8.22209183880039	8.22209183880039	7.68154055035206	4.61516176654973	4.61516176654973	3.23229554793769	3.23229554793769	2.12695132137802	2.12695132137802	1.34270756499789	1.34270756499789	-2.23	5299.25403456838	10.2933026927444	4.10082116094168	1.90507082915116	91.1943786760701	5.10652739484071	11.5667326743298	5.78324494636494	0	0	0	9.77851570501903	4.39041504767482	0	0	0	30.331835342308	17.9571386349231	5.563451491697	14.2914796265873	5.78324494636494	0	4.98397852094721	0	0	0	59.6696463099741	0	5.74951183328391	0	4.39041504767482	5.74951183328391	0	15.8737508621528	0	5.8172208410459	15.9214401674658	42.7255224855342	0	0	0	50.19	11.6004657874108	14.2914796265873	0	11.3129633249809	5.563451491697	18.1991012053848	12.3936871432262	12.1327341369232	0	4.98397852094721	0	12.9442729591837	0	15.6398204837491	9.45878306878307	0.246666666666667	-1.25889503023432	6.4049749622071	2.89771022297808	0	0	0	16	1	3	0	0	0	1	1	2	3	1	4	2	0	0	0	2	2.1573	55.7343	4.92811799269388
CHEMBL3330395	O=C(c1cccnc1)c1ccc(Br)cc1O	11.9631235827664	-0.23787037037037	11.9631235827664	0.038677721088435	0.859208082619286	278.105	270.041	276.973840596	80	0	0.197790883343374	-0.507142723856481	0.507142723856481	0.197790883343374	1.3125	2.125	2.75	79.9187310603129	10.0439003333272	2.12773297923997	-2.03194281961841	2.23831967682563	-2.01273133644527	9.10300609423234	0.103125005287471	2.4232506846929	525.796899078386	11.5436055954405	8.22209183880039	9.80808837791509	7.68154055035206	4.61516176654973	5.40816003610708	3.23229554793769	4.14797107672938	2.12812999424944	2.62138163296648	1.34937867727126	1.69838013301534	-1.68	5164.44071788443	10.8251503521055	4.4478613392282	2.11515486967538	100.896390878785	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	15.9299438979493	30.331835342308	22.4298581507556	5.563451491697	9.90106457891253	21.7131888443143	0	4.98397852094721	0	0	0	58.3251449847606	0	5.74951183328391	0	0	5.74951183328391	15.9299438979493	15.8737508621528	0	0	15.9214401674658	47.1982420013666	0	0	0	50.19	0	9.90106457891253	0	17.0962082713458	5.563451491697	4.47271951583241	12.2632106400747	30.4623118454595	0	20.9139224188966	0	0.729385812967162	3.2179937484253	15.8298759133283	9.65183862433862	0.7327059712774	-0.276548091458805	8.12661647297808	3.07146488147728	0	0	0	16	1	3	0	0	0	1	1	2	3	1	4	2	0	0	0	2	2.7807	63.4763	4.05256627811295
CHEMBL3330394	O=C(c1cccnc1)c1cccc(Cl)c1O	11.9607098765432	-0.298055555555555	11.9607098765432	0.161796579743009	0.811711363437421	233.654	225.59	233.024356176	80	0	0.19784668569615	-0.50561016105406	0.50561016105406	0.19784668569615	1.25	2.0625	2.75	35.4956914223087	10.0427956770741	2.14457416186082	-2.0393650835255	2.27921396511366	-2.01466435314228	6.32504588253989	0.103126400817946	2.46461251595203	525.796899078386	11.5436055954405	8.22209183880039	8.97802078481884	7.69837730275766	4.62114483069343	4.99910930370266	3.20682753083922	3.61402765757982	2.1551371717513	2.4601318731462	1.35114076351185	1.52568009194233	-1.87	5469.07912760263	10.641277236412	4.32700436909502	1.89894184723838	97.3321095000255	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	17.6673069586941	24.2654682738464	17.9571386349231	10.5860848054383	9.90106457891253	17.3841848365975	0	4.98397852094721	0	0	0	58.8750587826695	0	5.74951183328391	0	0	5.74951183328391	11.6009398902325	15.8737508621528	0	0	15.9214401674658	42.7255224855342	5.02263331374133	0	0	50.19	0	9.90106457891253	0	22.1188415850872	5.563451491697	0	18.3295777085363	24.3959447769979	0	4.98397852094721	11.6009398902325	0	5.72751639441785	15.808609063996	9.81789446334089	0.597746913580247	-0.494333585285965	7.96192491811539	3.02508627628006	0	0	0	16	1	3	0	0	0	1	1	2	3	1	4	2	0	0	0	2	2.6716	60.7863	4.5016894462104
CHEMBL3330388	O=C(c1cccnc1)c1ccccc1O	11.8671296296296	-0.221111111111111	11.8671296296296	0.008006424792139	0.752554436874115	199.209	190.137	199.063328528	74	0	0.197789509926262	-0.507184881397379	0.507184881397379	0.197789509926262	1.13333333333333	1.93333333333333	2.6	16.2563437573698	10.0442295322497	2.11530035088443	-2.01753380897733	2.18491006599111	-2.00996774153912	6.09898839066391	0.103127004315953	2.41982616552808	479.990609559843	10.6733621074374	7.92147763498079	7.92147763498079	7.2876937002347	4.51549592752215	4.51549592752215	3.08797360319738	3.08797360319738	2.07240135866279	2.07240135866279	1.3182240125685	1.3182240125685	-2.16	3688.69269460903	9.3971519262254	3.91966065785856	1.85797008098205	87.0288432731439	5.10652739484071	5.74951183328391	5.78324494636494	0	0	0	9.77851570501903	0	0	0	12.1327341369232	24.2654682738464	17.9571386349231	5.563451491697	9.90106457891253	5.78324494636494	0	4.98397852094721	0	0	0	59.9187925373898	0	5.74951183328391	0	0	5.74951183328391	0	15.8737508621528	0	0	15.9214401674658	48.7918895539958	0	0	0	50.19	0	9.90106457891253	0	11.5327567796488	11.126902983394	0	12.2632106400747	36.5286789139211	0	4.98397852094721	0	0	0	15.7255872071051	9.50100529100529	0.768055555555556	-0.229117535903249	9.82137046485261	3.0797656840514	0	0	0	15	1	3	0	0	0	1	1	2	3	1	3	2	0	0	0	2	2.0182	55.7763	4.47625353318843
CHEMBL3594050	O=C(c1cccnc1Cl)N(c1ccccc1)c1ccnc2ccc(-c3ccc(O)cc3)cc12	13.7559574889797	-0.289966216310011	13.7559574889797	0.14497692549821	0.311099488875643	451.913	433.769	451.108754496	160	0	0.26548141141781	-0.507966244930882	0.507966244930882	0.26548141141781	0.787878787878788	1.54545454545455	2.3030303030303	35.4956973531819	10.0147469010068	2.23918010988732	-2.24605406650078	2.35595114355864	-2.26347532228465	6.33559597656048	0.099901338118036	1.71900391576232	1453.99280263022	22.7858818036303	17.3900217216966	18.145950667715	16.1141935407296	10.2985798962018	10.6765443692111	7.42676438989651	7.78477747734682	5.36705453926251	5.66824460992766	3.76897911271563	3.96915035875935	-4.22	49620305.3478623	20.669852329636	8.72692203224595	4.01878653456878	195.107444095039	5.10652739484071	10.9026216501767	0	0	5.90717972935151	0	14.6784254358695	4.98397852094721	0	0	47.9991423010022	65.7242065995485	23.4672976323745	16.7675384839968	9.90106457891253	39.7858171010322	0	9.96795704189442	0	0	4.89990973085048	114.10575447874	0	16.8764148166779	4.89990973085048	11.3747725493671	5.74951183328391	11.6009398902325	20.9816641660866	0	0	10.3579886757688	103.38919317015	5.15310981689279	22.029827915475	0	66.32	0	9.90106457891253	0	16.8098013795282	16.9382240410641	22.029827915475	0	41.5590651479231	66.7300377530777	9.96795704189442	11.6009398902325	0	6.28298350035358	23.9667903425468	10.5907684626483	4.31892025918962	-0.085249944095404	27.4637812112894	3.23978394584545	0	0	0	33	1	5	0	0	0	3	2	5	4	1	6	4	0	0	0	5	6.63430000000001	131.0023	4.95860731484178
CHEMBL476628	O=C1/C(=C/C=C/c2ccccc2)CC/C1=C\C=C\c1ccccc1	12.3858969513731	0.171688292600992	12.3858969513731	0.171688292600992	0.668736179790465	312.412	292.252	312.15141526	118	0	0.184508417250182	-0.289344296585366	0.289344296585366	0.184508417250182	0.625	1.04166666666667	1.45833333333333	16.1388875125081	10.1137332787048	2.20951381822558	-1.92947707532349	2.25963195745635	-1.94083346766624	6.10649476049799	-0.111167983725915	1.64032515944881	736.128694890792	16.614673407306	13.560066159871	13.560066159871	11.8264998404949	8.22063200317698	8.22063200317698	5.75253501205622	5.75253501205622	4.0182923634894	4.0182923634894	2.69972489619995	2.69972489619995	-2.93	509976.975815393	15.9464527927949	8.07201392405637	4.29636573759272	142.900139401701	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	97.1197913256194	23.968546229246	11.1462090601385	0	4.79453718407182	17.9352851600327	0	0	0	12.841643245852	0	107.240863155484	0	0	0	0	0	0	5.78324494636494	4.79453718407182	0	23.968546229246	96.1139601720902	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	35.1147552893846	0	0	97.1197913256194	0	0	0	0	12.3858969513731	0	4.06092249698477	0.171688292600992	20.2095382613926	13.5052873309818	0	0	0.086956521739131	24	0	1	1	0	1	2	0	2	1	0	1	4	1	0	1	3	5.62890000000001	101.359	3.93181413825384
CHEMBL476218	O=C1/C(=C/C=C/c2ccccc2)CCC/C1=C\C=C\c1ccccc1	12.6058969513731	0.182104959267658	12.6058969513731	0.182104959267658	0.627937000809376	326.439	304.263	326.167065324	124	0	0.184485172367315	-0.289344714142015	0.289344714142015	0.184485172367315	0.64	1.08	1.52	16.1386443888733	9.88026845062284	2.18470958770149	-2.14852102620903	2.2470879636212	-2.11558877718406	6.0895678023434	-0.112528019527015	1.6793231798806	751.414041482711	17.3217801884925	14.2671729410575	14.2671729410575	12.3264998404949	8.72063200317698	8.72063200317698	6.10608840264949	6.10608840264949	4.24684575408268	4.24684575408268	2.89967651707943	2.89967651707943	-2.93	719380.199593774	16.9113868358266	8.7917792314436	5.01971545038474	149.265081516098	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	97.1197913256194	41.5355769123106	0	0	4.79453718407182	17.9352851600327	0	0	0	19.262464868778	0	107.240863155484	0	0	0	0	0	0	5.78324494636494	4.79453718407182	0	30.389367852172	96.1139601720902	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	41.5355769123106	0	0	72.854323051773	24.2654682738464	0	0	0	12.6058969513731	0	4.08696416365144	0.182104959267658	20.2624940822273	14.6958731768138	0	0	0.125	25	0	1	1	0	1	2	0	2	1	0	1	4	1	0	1	3	6.01900000000001	105.976	4.21112488422458
CHEMBL475523	O=C1/C(=C/c2ccc(Br)cc2)CCC/C1=C\c1ccc(Br)cc1	12.7130089443185	0.182488425925926	12.7130089443185	0.182488425925926	0.500201763176184	432.155	416.027	429.956789332	116	0	0.184528250203404	-0.289343941754965	0.289343941754965	0.184528250203404	0.695652173913043	1.08695652173913	1.47826086956522	79.9197616305824	9.86625709035526	2.19841682292424	-2.16315629130346	2.28147311611344	-2.1177199819498	9.1044826938046	-0.112368300639447	1.85599876464336	702.793902156315	16.2338400397525	12.5590002719382	15.7309933501676	11.1141935407296	7.5866303478988	9.1726268870135	5.62493193321062	7.456282990794	3.89733671819204	4.95466774426851	2.69839158199412	3.22705709503236	-1.45	200702.682024085	16.4092640675078	7.41315983209101	4.30048994938583	152.919614334163	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	56.1253560697451	66.8068763396862	20.0916480918034	0	4.79453718407182	49.7951729559314	0	0	0	19.262464868778	0	79.7494876228902	0	0	0	0	0	31.8598877958987	5.78324494636494	4.79453718407182	0	30.389367852172	68.6225846394962	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	50.4810159439754	0	0	60.6829767613606	31.8598877958987	0	2.09341471516165	6.86818815467431	12.7130089443185	0	3.95069595668081	0.182488425925926	16.0926775004338	6.76619296947174	0	0	0.15	23	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	6.4316	103.096	4.86806070478958
CHEMBL428950	O=C1/C(=C/c2ccc(Br)o2)CCC/C1=C\c1ccc(Br)o1	12.5044886148904	0.070643424036282	12.5044886148904	0.070643424036282	0.602155114466204	412.077	399.981	409.915318444	108	0	0.184758614187186	-0.450006620566882	0.450006620566882	0.184758614187186	0.857142857142857	1.33333333333333	1.71428571428571	79.9197617506757	9.87733746738158	2.20947319106526	-2.1515314181275	2.29085503927222	-2.11621934690688	9.10344588857583	-0.112382112371212	1.86521774402622	674.045993656211	14.8196264773794	11.0660957761074	14.2380888543369	10.1141935407296	6.5817597237806	8.16775626289531	4.80558165268853	6.3687375572554	3.29648650128757	4.1488922022134	2.33316038284874	2.97131610861666	-1.33	93026.8237733022	14.6007502796595	6.19711941724484	3.46950224991305	138.508272862316	8.8343018741067	11.5204948377489	15.1222758323847	0	0	0	4.79453718407182	0	0	0	0	87.5398611521909	11.1462090601385	0	13.6288390581785	49.7951729559314	0	0	0	19.262464868778	0	56.2712030577536	0	0	0	0	0	31.8598877958987	5.78324494636494	4.79453718407182	0	30.7829597065269	53.5850100941114	0	12.1520402136678	0	43.35	0	4.79453718407182	0	5.78324494636494	20.8595257237686	30.4086739289166	0	0	36.4175084875142	31.8598877958987	8.8343018741067	12.1924709525684	6.52287312610229	12.5044886148904	0	1.55550335411943	1.44512130469472	7.31115112898031	6.13505818531116	0	0	0.1875	21	0	3	1	0	1	0	2	2	3	0	5	2	1	0	1	3	5.6176	87.628	4.6615435063954
CHEMBL496340	O=C1/C(=C/c2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1	12.4594012625626	0.129537037037037	12.4594012625626	0.129537037037037	0.634230100445221	329.226	315.114	328.042170428	110	0	0.184551498169016	-0.289343524149048	0.289343524149048	0.184551498169016	0.681818181818182	1.04545454545455	1.40909090909091	35.4967839148705	10.0675710613523	2.22277741367809	-1.98291465538873	2.29437237716423	-1.95049327045968	6.30478487788515	-0.111035579262449	1.82232033582375	687.527122155613	15.526733258566	11.8518934907517	13.3637513827886	10.6141935407296	7.0866303478988	7.84255929391725	5.27137854261735	6.14425010356132	3.66878332759876	4.17273595827773	2.49843996111464	2.75041627645413	-1.83	142037.26830615	15.0806040602724	6.51415912242559	3.49130969597708	139.426109462247	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	47.4673480543115	60.3860547167602	21.1914756876212	0	4.79453718407182	41.1371649404977	0	0	0	12.841643245852	0	80.8493152187081	0	0	0	0	0	23.201879780465	5.78324494636494	4.79453718407182	0	23.968546229246	59.6771456078314	10.0452666274827	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	10.0452666274827	35.1147552893846	0	0	60.6829767613606	0	23.201879780465	0	11.7507693049444	12.4594012625626	1.39485504437976	3.70005353357205	0.129537037037037	15.0053708349449	5.44890187144817	0	0	0.105263157894737	22	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	5.8233	93.099	4.60240756596188
CHEMBL474918	O=C1/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1	12.6794012625626	0.139953703703704	12.6794012625626	0.139953703703704	0.592266560250821	343.253	327.125	342.057820492	116	0	0.184528250228087	-0.289343941754916	0.289343941754916	0.184528250228087	0.695652173913043	1.08695652173913	1.47826086956522	35.4967840166544	9.86621190494427	2.19850433986204	-2.163035302058	2.2809559364368	-2.11769746884765	6.3047033559288	-0.112368306968245	1.85599876464336	702.793902156315	16.2338400397525	12.5590002719382	14.0708581639751	11.1141935407296	7.5866303478988	8.34255929391725	5.62493193321062	6.49780349415459	3.89733671819204	4.40128934887101	2.69839158199412	2.95036789733361	-1.83	200702.682024085	16.0428154234832	7.16222569252231	4.12678733815439	145.791051576643	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	47.4673480543115	66.8068763396862	21.1914756876212	0	4.79453718407182	41.1371649404977	0	0	0	19.262464868778	0	80.8493152187081	0	0	0	0	0	23.201879780465	5.78324494636494	4.79453718407182	0	30.389367852172	59.6771456078314	10.0452666274827	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	10.0452666274827	41.5355769123106	0	0	60.6829767613606	0	23.201879780465	0	11.8029915271666	12.6794012625626	1.39897027071721	3.73014612616464	0.139953703703704	15.0774371614755	6.55998883709863	0	0	0.15	23	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	6.2134	97.716	4.94653739507455
CHEMBL476846	O=C1/C(=C/c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1	12.8862148671437	-0.294635969873614	12.8862148671437	0.008009259259259	0.72784902352198	296.316	282.204	296.101271508	110	0	0.184551498269202	-0.289343524148852	0.289343524148852	0.184551498269202	0.681818181818182	1.04545454545455	1.40909090909091	19.1435144958425	10.0662140299236	2.22308079272543	-1.9792869184928	2.29060246234053	-1.95205198297454	6.1510059617402	-0.111036342320413	1.82232033582375	687.527122155613	15.526733258566	11.8518934907517	11.8518934907517	10.6141935407296	7.0866303478988	7.0866303478988	5.27137854261735	5.27137854261735	3.66878332759876	3.66878332759876	2.49843996111464	2.49843996111464	-2.55	142037.26830615	14.3898992615776	6.05916304690723	3.1939973214331	127.150647814336	0	11.6344416820918	5.78324494636494	0	0	0	4.79453718407182	8.78083009534964	0	0	24.2654682738464	60.3860547167602	11.1462090601385	0	13.5753672794215	17.9352851600327	0	0	0	12.841643245852	0	82.4384902733172	0	0	0	8.78083009534964	0	0	5.78324494636494	4.79453718407182	11.6344416820918	23.968546229246	59.6771456078314	0	12.1520402136678	0	17.07	0	13.5753672794215	0	17.4176866284567	12.841643245852	22.2731120435325	24.2654682738464	36.4175084875142	0	0	0	25.7724297342874	0	12.3633793146888	0	3.06991116066874	-0.581262680487968	12.1046841522069	4.93752498530276	0	0	0.105263157894737	22	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	4.7947	82.995	4.72147503526298
CHEMBL477256	O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccc(F)cc1	12.9512148671437	-0.29257835670489	12.9512148671437	0.018425925925926	0.698079206841216	310.343	294.215	310.116921572	116	0	0.184528250328263	-0.289343941754721	0.289343941754721	0.184528250328263	0.695652173913043	1.08695652173913	1.47826086956522	19.1435150326119	9.86607391345983	2.19885834454014	-2.16263084499796	2.27677711118587	-2.11798114433851	6.13459739904292	-0.112369044612563	1.85599876464336	702.793902156315	16.2338400397525	12.5590002719382	12.5590002719382	11.1141935407296	7.5866303478988	7.5866303478988	5.62493193321062	5.62493193321062	3.89733671819204	3.89733671819204	2.69839158199412	2.69839158199412	-2.55	200702.682024085	15.3496979181651	6.69377402746429	3.80554141948625	133.515589928732	0	11.6344416820918	5.78324494636494	0	0	0	4.79453718407182	8.78083009534964	0	0	24.2654682738464	66.8068763396862	11.1462090601385	0	13.5753672794215	17.9352851600327	0	0	0	19.262464868778	0	82.4384902733172	0	0	0	8.78083009534964	0	0	5.78324494636494	4.79453718407182	11.6344416820918	30.389367852172	59.6771456078314	0	12.1520402136678	0	17.07	0	13.5753672794215	0	17.4176866284567	0	41.5355769123106	24.2654682738464	24.2654682738464	12.1520402136678	0	0	25.9024297342874	0	12.5833793146888	0	3.10000375326133	-0.566730787483853	12.1767504787375	5.97083417317544	0	0	0.15	23	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	5.1848	87.612	4.92554928104541
CHEMBL358894	O=C1/C(=C/c2ccc(F)cc2)CNC/C1=C\c1ccc(F)cc1	12.9388691881314	-0.30820335670489	12.9388691881314	0.044074074074074	0.858639694499956	311.331	296.211	311.11217054	116	0	0.187125882008541	-0.308327720931625	0.308327720931625	0.187125882008541	0.739130434782609	1.1304347826087	1.52173913043478	19.1435153307225	9.954525750714	2.19533477124228	-2.17751080257258	2.17657988014906	-2.32325167373371	6.14154063577797	-0.112153510671181	1.85599876464336	708.521841298634	16.2338400397525	12.3518934907517	12.3518934907517	11.1141935407296	7.29373712908534	7.29373712908534	5.37493193321062	5.37493193321062	3.63600903353252	3.63600903353252	2.45215952511426	2.45215952511426	-2.59	200702.682024085	15.3112399441586	6.6680253096505	3.78800207204966	132.700509997944	5.31678860400633	11.6344416820918	5.78324494636494	0	0	0	4.79453718407182	8.78083009534964	0	0	24.2654682738464	47.5444114709082	24.2357218719637	0	13.5753672794215	17.9352851600327	0	5.31678860400633	0	0	13.0895128118252	82.4384902733172	0	0	5.31678860400633	8.78083009534964	0	0	18.8727577581901	4.79453718407182	11.6344416820918	11.126902983394	59.6771456078314	0	12.1520402136678	0	29.1	0	13.5753672794215	0	17.4176866284567	24.2357218719637	11.126902983394	24.2654682738464	36.4175084875142	0	5.31678860400633	0	25.8777383762627	0	12.5433793146888	3.17304626480222	2.79778153103911	-0.660480787483853	11.9840067145652	3.51276748971193	0.938427763080541	0	0.105263157894737	23	1	2	0	1	1	2	0	2	2	1	4	2	0	1	1	3	3.6041	86.6307	5.22184874961636
CHEMBL452101	O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1	12.4127620307382	0.070509259259259	12.4127620307382	0.070509259259259	0.824564535312483	292.334	276.206	292.109944372	110	0	0.184551498336287	-0.507966250769484	0.507966250769484	0.184551498336287	0.681818181818182	1.04545454545455	1.40909090909091	16.2564982610992	10.0650155702393	2.22294026657306	-1.98464743663373	2.29516318514237	-1.95022156406098	6.15114491582768	-0.111036749802241	1.82232033582375	684.77223465345	15.526733258566	11.9903917357331	11.9903917357331	10.6141935407296	7.15587947038953	7.15587947038953	5.35134054163968	5.35134054163968	3.71494940925925	3.71494940925925	2.52152300194489	2.52152300194489	-2.81	142037.26830615	14.1409458569526	5.89736796578498	3.08937236544363	128.408044512875	10.2130547896814	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	60.3860547167602	11.1462090601385	0	15.0075919737532	17.9352851600327	0	0	0	12.841643245852	0	70.8040485912254	0	11.4990236665678	0	0	11.4990236665678	0	15.9962997360464	4.79453718407182	0	23.968546229246	59.6771456078314	0	12.1520402136678	0	57.53	0	15.0075919737532	0	17.2822686129328	0	35.1147552893846	0	48.5309365476929	12.1520402136678	0	0	0	0	12.4127620307382	18.561290084911	3.39398438101901	0.501645482777338	13.5964658747579	5.20051881246326	0	0	0.105263157894737	22	2	3	1	0	1	2	0	2	3	2	3	2	1	0	1	3	3.9277	86.4086	4.63921731012672
CHEMBL482409	O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1	12.6327620307382	0.080925925925926	12.6327620307382	0.080925925925926	0.812475091442229	306.361	288.217	306.125594436	116	0	0.184528250395341	-0.507966250769484	0.507966250769484	0.184528250395341	0.695652173913043	1.08695652173913	1.47826086956522	16.2564997660818	9.86595820637805	2.19868470404715	-2.16296243204707	2.28177264325302	-2.11762029597977	6.1347477153616	-0.112369437816671	1.85599876464336	700.039014654151	16.2338400397525	12.6974985169197	12.6974985169197	11.1141935407296	7.65587947038953	7.65587947038953	5.70489393223296	5.70489393223296	3.94350279985252	3.94350279985252	2.72147462282437	2.72147462282437	-2.81	200702.682024085	15.099816304394	6.52694004447501	3.69212334345646	134.772986627272	10.2130547896814	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	66.8068763396862	11.1462090601385	0	15.0075919737532	17.9352851600327	0	0	0	19.262464868778	0	70.8040485912254	0	11.4990236665678	0	0	11.4990236665678	0	15.9962997360464	4.79453718407182	0	30.389367852172	59.6771456078314	0	12.1520402136678	0	57.53	0	15.0075919737532	0	17.2822686129328	0	41.5355769123106	0	48.5309365476929	12.1520402136678	0	0	0	0	12.6327620307382	18.651290084911	3.42407697361161	0.516177375781453	13.6685322012885	6.27382800033594	0	0	0.15	23	2	3	1	0	1	2	0	2	3	2	3	2	1	0	1	3	4.3178	91.0256	4.87778412172717
CHEMBL2036330	O=C1/C(=C/c2ccc(O)cc2)COC/C1=C\c1ccc(O)cc1	12.5527620307382	-0.044074074074074	12.5527620307382	0.044074074074074	0.836352367597464	308.333	292.205	308.104858992	116	0	0.189185329393318	-0.507966250769317	0.507966250769317	0.189185329393318	0.739130434782609	1.1304347826087	1.52173913043478	16.4761628293084	9.97661690785778	2.20611770358127	-2.17058399113131	2.2127214682345	-2.21424449925941	6.13779246856977	-0.11414975975812	1.85599876464336	702.521841298634	16.2338400397525	12.398640026197	12.398640026197	11.1141935407296	7.23322973957915	7.23322973957915	5.34413982146643	5.34413982146643	3.56640265386044	3.56640265386044	2.36615771593673	2.36615771593673	-2.85	200702.682024085	15.0613931790735	6.50138575061385	3.67479819406318	133.521589742382	14.9499177434815	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	24.2654682738464	47.5444114709082	11.1462090601385	13.2137639290258	19.7444549275533	17.9352851600327	0	0	0	0	13.2137639290258	70.8040485912254	0	11.4990236665678	0	0	11.4990236665678	0	29.2100636650722	9.53140013787187	0	11.126902983394	59.6771456078314	0	12.1520402136678	0	66.76	0	15.0075919737532	0	30.4960325419586	11.1462090601385	11.126902983394	0	60.6829767613606	0	0	4.73686295380005	5.50083632527085	0	12.5527620307382	18.6019073688616	2.81963252916716	0.328677375781453	13.2830446729438	3.53887860082304	0.540927763080541	0	0.105263157894737	23	2	4	0	1	1	2	0	2	4	2	4	2	0	1	1	3	3.1641	87.9936	5.13786862068696
CHEMBL2036334	O=C1/C(=C/c2ccc(O)cc2)CSC/C1=C\c1ccc(O)cc1	12.6194286974049	0.060092592592593	12.6194286974049	0.060092592592593	0.823197417496658	324.401	308.273	324.082015372	116	0	0.186213949892935	-0.507966250769426	0.507966250769426	0.186213949892935	0.739130434782609	1.1304347826087	1.52173913043478	32.1664926457843	10.003104162006	2.2036770928546	-2.16036421339915	2.27105438626535	-2.15568550130906	7.99420284009852	-0.111554184750271	1.85599876464336	705.76695379647	16.2338400397525	12.398640026197	13.2151366071247	11.1141935407296	7.23322973957915	8.3879302779584	5.34413982146643	6.32973838111992	3.56640265386044	4.59665941225245	2.36615771593673	3.33690155834197	-2.46	200702.682024085	15.4362475465091	6.75181666223684	3.84512451103727	138.531154538241	10.2130547896814	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	11.7618849493911	0	24.2654682738464	47.5444114709082	22.6519162736321	0	15.0075919737532	29.6971701094238	0	0	0	0	11.5057072134936	70.8040485912254	0	11.4990236665678	0	0	11.4990236665678	11.7618849493911	27.5020069495399	4.79453718407182	0	11.126902983394	59.6771456078314	0	12.1520402136678	0	57.53	0	15.0075919737532	0	17.2822686129328	11.5057072134936	22.2731120435325	0	60.292821497084	12.1520402136678	0	0	0	1.70349075123877	12.6194286974049	18.6430596322361	3.32333623287087	1.85918847219533	13.6042842798977	3.74721193415638	0	0	0.105263157894737	23	2	3	0	1	1	2	0	2	4	2	4	2	0	1	1	3	3.8807	94.4996	5.08460016478773
CHEMBL2315372	O=C1/C(=C/c2ccc(OCCCCN3CCCCC3)cc2)CCC/C1=C\c1ccc(OCCCCN2CCCCC2)cc1	13.3096751326724	0.175290755013134	13.3096751326724	0.175290755013134	0.165406710495524	584.845	532.429	584.397793524	232	0	0.184528250395366	-0.493600206912133	0.493600206912133	0.184528250395366	0.534883720930232	0.953488372093023	1.37209302325581	16.4792786434824	9.86591362611042	2.20252650624457	-2.2569365326049	2.28718693668302	-2.30211433778856	6.1348806774391	-0.112372011082506	1.03570723333961	1081.17721331611	29.5306762018627	26.2419171592053	26.2419171592053	21.2254793260613	17.0916310306441	17.0916310306441	12.5756395775208	12.5756395775208	9.08970843714008	9.08970843714008	6.52193521406008	6.52193521406008	-2.89	7552739988.60349	31.5321931620116	17.4157183725503	10.6514410314723	259.488572674381	19.2735453693011	11.4990236665678	5.78324494636494	0	0	0	4.79453718407182	0	0	0	37.1071115196985	157.44198775857	11.1462090601385	13.2137639290258	14.2682630916719	17.9352851600327	0	9.79981946170096	0	83.4706810980382	52.4823023645013	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	68.0653667725672	4.79453718407182	0	94.5975840814321	59.6771456078314	0	12.1520402136678	0	42.01	0	4.79453718407182	0	5.78324494636494	0	79.0900077537562	90.6351114188836	0	24.2654682738464	46.2173279492152	9.4737259076001	11.9654141168742	0	18.4832548644499	0	3.90345623306713	1.98187652197787	16.3617186674665	19.5168938755256	8.95405238730554	0	0.552631578947368	43	0	5	1	2	3	2	0	2	5	0	5	14	1	2	3	5	8.19640000000001	177.735999999999	5.8153085691824
CHEMBL348877	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1	12.691527462837	-0.47690278593327	12.691527462837	0.010183704399523	0.505454948141628	365.345	350.225	365.10117058	136	0	0.268964857154216	-0.308327720931046	0.308327720931046	0.268964857154216	0.740740740740741	1.11111111111111	1.44444444444444	16.63165248984	9.9535469976343	2.19978063722569	-2.17721103625181	2.20107426610515	-2.32323669405173	6.14180749120467	-0.384570456414621	1.81970740672797	882.344572901997	19.3885405781318	14.1233848975886	14.1233848975886	12.9355607457755	8.0932829949163	8.0932829949163	5.96911350240306	5.96911350240306	4.10381213654879	4.10381213654879	2.71867481372458	2.71867481372458	-3.65	1210039.84397205	18.1503921431322	7.71017891165859	4.30830933204861	153.675390637091	5.31678860400633	0	5.78324494636494	0	11.3747725493671	0	25.023173721603	0	0	0	0	47.5444114709082	48.5011901458101	9.84662209763534	14.6411592817072	29.3100577093998	0	5.31678860400633	0	0	13.0895128118252	91.0326851287566	0	0	5.31678860400633	11.3747725493671	0	0	28.7193798558254	4.79453718407182	20.2286365375311	11.126902983394	59.6771456078314	0	12.1520402136678	0	115.38	9.84662209763534	25.023173721603	0	17.1580174957321	35.3626248553577	0	24.2654682738464	36.4175084875142	0	5.31678860400633	0	0	0	33.158589762455	24.5620622844349	2.46222637588348	-0.119948559670781	11.9185838590324	3.3926483015408	0.792504642990754	0	0.105263157894737	27	1	8	0	1	1	2	0	2	6	1	8	4	0	1	1	3	3.1423	100.0235	5.81247927916354
CHEMBL476847	O=C1/C(=C/c2ccccc2Br)CC/C1=C\c1ccccc1Br	12.5696419123205	0.158801965230537	12.5696419123205	0.158801965230537	0.543872265446984	418.128	404.016	415.941139268	110	0	0.184552815487826	-0.289343513087772	0.289343513087772	0.184552815487826	0.727272727272727	1.13636363636364	1.54545454545455	79.9197616105932	10.0674434136699	2.22842071395344	-2.00610192876049	2.31529392068039	-1.95502815458464	9.10477420449795	-0.111035708438214	1.89934708869404	722.027122155613	15.526733258566	11.8518934907517	15.0238865689811	10.6478670455408	7.09859647618621	8.68459301530091	5.21130198492324	6.91997578327228	3.71688924716168	5.16123028899161	2.53778039903225	3.33625721401318	-1.45	147481.102669289	15.4458658020364	6.75827504451717	3.30945209764235	146.554672219766	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	68.2580902066684	48.253320579837	20.0916480918034	0	4.79453718407182	49.7951729559314	0	0	0	12.841643245852	0	79.7494876228902	0	0	0	0	0	31.8598877958987	5.78324494636494	4.79453718407182	0	23.968546229246	68.6225846394962	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	44.0601943210494	0	0	60.6829767613606	31.8598877958987	0	2.02506187068236	7.05045227080987	12.5696419123205	0	3.85776895943563	0.158801965230537	15.9141694217479	5.59077026643991	0	0	0.105263157894737	22	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	6.0415	98.479	4.60730304674033
CHEMBL478481	O=C1/C(=C/c2ccccc2Cl)CCC/C1=C\c1ccccc1Cl	12.7340863567649	0.093601347946586	12.7340863567649	0.093601347946586	0.592266560250821	343.253	327.125	342.057820492	116	0	0.184529994413793	-0.289343927102401	0.289343927102401	0.184529994413793	0.739130434782609	1.17391304347826	1.60869565217391	35.496784394391	9.8658597005779	2.20524366087013	-2.1670653405225	2.30118183180384	-2.11899319530271	6.32489120890966	-0.11236787258378	1.93060078479101	737.293902156315	16.2338400397525	12.5590002719382	14.0708581639751	11.1478670455408	7.59859647618621	8.35452542220467	5.56485537551651	6.37925562899773	3.94544263775496	4.63385473356643	2.73773201991173	3.11830771619013	-1.83	208215.537590236	16.0428154234832	7.16222569252231	3.74462688287732	145.791051576643	0	0	5.78324494636494	0	0	0	4.79453718407182	0	0	0	59.6000821912347	54.674142202763	21.1914756876212	0	4.79453718407182	41.1371649404977	0	0	0	19.262464868778	0	80.8493152187081	0	0	0	0	0	23.201879780465	5.78324494636494	4.79453718407182	0	30.389367852172	59.6771456078314	10.0452666274827	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	10.0452666274827	41.5355769123106	0	0	60.6829767613606	0	23.201879780465	0	12.3803477994691	12.7340863567649	1.32408681399302	3.38734029002548	0.093601347946586	15.1354155097148	6.33401077097506	0	0	0.15	23	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	6.2134	97.716	4.86012091359876
CHEMBL517667	O=C1/C(=C/c2ccccc2F)CCC/C1=C\c1ccccc1F	13.7485067978191	-0.349067704114602	13.7485067978191	0.122448034769463	0.698079206841216	310.343	294.215	310.116921572	116	0	0.184531721534577	-0.289343912539544	0.289343912539544	0.184531721534577	0.739130434782609	1.17391304347826	1.60869565217391	19.14356868622	9.86502954611933	2.20762516973182	-2.16472201565758	2.28426956219011	-2.12141883888736	6.13490093538304	-0.11236835054315	1.93060078479101	737.293902156315	16.2338400397525	12.5590002719382	12.5590002719382	11.1478670455408	7.59859647618621	7.59859647618621	5.56485537551651	5.56485537551651	3.94544263775496	3.94544263775496	2.73773201991173	2.73773201991173	-2.55	208215.537590236	15.3496979181651	6.69377402746429	3.44715965723814	133.515589928732	0	11.6344416820918	5.78324494636494	0	0	0	4.79453718407182	8.78083009534964	0	0	36.3982024107697	43.547239219369	22.2731120435325	0	13.5753672794215	17.9352851600327	0	0	0	19.262464868778	0	82.4384902733172	0	0	0	8.78083009534964	0	0	5.78324494636494	4.79453718407182	11.6344416820918	30.389367852172	59.6771456078314	0	12.1520402136678	0	17.07	0	13.5753672794215	0	17.4176866284567	35.1147552893846	6.42082162292601	12.1327341369232	48.5502426244374	0	0	0	27.4970135956382	0	12.5753561980348	0	1.95727954144621	-0.820583442998666	12.7275362116839	5.23006456286218	0	0	0.15	23	0	1	1	0	1	2	0	2	1	0	3	2	1	0	1	3	5.1848	87.612	4.33913452199613
CHEMBL2036338	O=C1/C(=C/c2ccccn2)CC/C1=C\c1ccccn1	12.3220984504913	0.112320483749055	12.3220984504913	0.112320483749055	0.779745394439397	262.312	248.2	262.110613068	98	0	0.18466441582497	-0.289341492589994	0.289341492589994	0.18466441582497	0.8	1.3	1.7	16.138901852526	10.108162941058	2.22576540301837	-1.96231031222127	2.28242488876176	-1.95951968124773	6.1492704595948	-0.111038014944018	1.84685571210035	613.150896456703	13.7862462825598	10.9903917357331	10.9903917357331	9.82649984049492	6.60689310898164	6.60689310898164	4.67748218730632	4.67748218730632	3.2667457076003	3.2667457076003	2.25777672237548	2.25777672237548	-2.55	69721.0204655833	12.4821105464542	5.61269595949128	2.71822702176647	117.258872970376	0	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	12.1327341369232	49.2591517333662	23.5398962033647	11.3878559896969	4.79453718407182	17.9352851600327	0	9.96795704189442	0	12.841643245852	0	71.3259546038313	0	0	0	0	0	0	15.7512019882594	4.79453718407182	0	24.2294992355489	59.9380986141343	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	35.3757082956875	0	12.3936871432262	48.5502426244374	9.96795704189442	0	0	0	20.772653579185	0	3.30706895103721	0.112320483749055	11.379127043558	8.76216327580415	0	0	0.117647058823529	20	0	3	1	0	1	0	2	2	3	0	3	2	1	0	1	3	3.3065	78.6690000000001	5.53165266958784
CHEMBL17212	O=C1/C(=C/c2ccccn2)CCC/C1=C\c1ccccn1	12.5420984504913	0.122737150415722	12.5420984504913	0.122737150415722	0.785464458812997	276.339	260.211	276.126263132	104	0	0.184641159883029	-0.289341910325139	0.289341910325139	0.184641159883029	0.80952380952381	1.33333333333333	1.76190476190476	16.1386584762836	9.87452597113376	2.20126410688859	-2.15776954824025	2.26838105681955	-2.12069560681017	6.13277572673309	-0.112371145846256	1.87590118588889	628.172970138639	14.4933530637463	11.6974985169197	11.6974985169197	10.3264998404949	7.10689310898164	7.10689310898164	5.03103557789959	5.03103557789959	3.49529909819357	3.49529909819357	2.45772834325496	2.45772834325496	-2.55	98563.0642054081	13.4338535159402	6.26675243280547	3.31451447339366	123.623815084773	0	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	12.1327341369232	55.6799733562922	23.5398962033647	11.3878559896969	4.79453718407182	17.9352851600327	0	9.96795704189442	0	19.262464868778	0	71.3259546038313	0	0	0	0	0	0	15.7512019882594	4.79453718407182	0	30.650320858475	59.9380986141343	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	41.7965299186135	0	12.3936871432262	48.5502426244374	9.96795704189442	0	0	0	21.0538780689809	0	3.3371615436298	0.122737150415722	11.4275058858356	9.89205068447132	0	0	0.166666666666667	21	0	3	1	0	1	0	2	2	3	0	3	2	1	0	1	3	3.6966	83.2860000000001	5.89279003035213
CHEMBL2036340	O=C1/C(=C/c2ccccn2)COC/C1=C\c1ccccn1	12.4620984504913	-0.002262849584278	12.4620984504913	0.002262849584278	0.792135651292534	278.311	264.199	278.105527688	104	0	0.189299100671891	-0.371796950616797	0.371796950616797	0.189299100671891	0.857142857142857	1.38095238095238	1.80952380952381	16.4761281716447	9.99723792960262	2.20880605304261	-2.16593089848713	2.18307245013295	-2.2159313848441	6.13583701253239	-0.114152041613588	1.87590118588889	631.744751863345	14.4933530637463	11.398640026197	11.398640026197	10.3264998404949	6.68424337817126	6.68424337817126	4.67028146713306	4.67028146713306	3.11819895220149	3.11819895220149	2.10241143636732	2.10241143636732	-2.59	98563.0642054081	13.3956971765241	6.24019070338786	3.29725241514638	122.372418199883	4.73686295380005	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	12.1327341369232	36.4175084875142	23.5398962033647	24.6016199187228	9.53140013787187	17.9352851600327	0	9.96795704189442	0	0	13.2137639290258	71.3259546038313	0	0	0	0	0	0	28.9649659172852	9.53140013787187	0	11.3878559896969	59.9380986141343	0	12.1520402136678	0	52.08	0	4.79453718407182	0	5.78324494636494	24.3599729891644	11.3878559896969	0	24.5457273568939	36.3982024107697	9.96795704189442	4.73686295380005	5.49659249811036	0	20.8627669578698	0	2.73271709918535	-0.002262849584278	11.1722621216633	6.9423569643907	0.628900541698161	0	0.117647058823529	21	0	4	0	1	1	0	2	2	4	0	4	2	0	1	1	3	2.5429	80.2540000000001	5.72584215073632
CHEMBL2036343	O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1	12.528765117158	0.101903817082389	12.528765117158	0.101903817082389	0.797384238553752	294.379	280.267	294.082684068	104	0	0.186327184089172	-0.289274138553461	0.289274138553461	0.186327184089172	0.857142857142857	1.38095238095238	1.80952380952381	32.166492493886	10.0286349028387	2.20629497765813	-2.15520740553429	2.25698900719387	-2.15818240566485	7.99419933308565	-0.111555624737046	1.87590118588889	633.744751863345	14.4933530637463	11.398640026197	12.2151366071247	10.3264998404949	6.68424337817126	7.83894391655051	4.67028146713306	5.65588002678655	3.11819895220149	4.1484557105935	2.10241143636732	3.07315527877257	-2.2	98563.0642054081	13.7680103550296	6.50053309870089	3.46711401017446	127.381982995742	0	0	5.78324494636494	0	0	0	14.7624942259662	0	11.7618849493911	0	12.1327341369232	36.4175084875142	35.0456034168583	11.3878559896969	4.79453718407182	29.6971701094238	0	9.96795704189442	0	0	11.5057072134936	71.3259546038313	0	0	0	0	0	11.7618849493911	27.2569092017529	4.79453718407182	0	11.3878559896969	59.9380986141343	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	34.039772263329	0	24.1555720926173	48.5502426244374	9.96795704189442	0	0	1.74039918745276	21.022026217129	0	3.23642080288906	1.56413769211388	11.3849652584736	7.21871750860838	0	0	0.117647058823529	21	0	3	0	1	1	0	2	2	4	0	4	2	0	1	1	3	3.2595	86.76	6.2839966563652
CHEMBL1224790	O=C1/C(=C/c2cccnc2)CC/C1=C\c1cccnc1	12.3368376795163	0.1367649281935	12.3368376795163	0.1367649281935	0.779745394439397	262.312	248.2	262.110613068	98	0	0.184553358454265	-0.289343508450611	0.289343508450611	0.184553358454265	0.85	1.35	1.75	16.1388954092977	10.0847597338495	2.2227583812649	-1.96591994747308	2.28633681358468	-1.95260633836631	6.15069930282116	-0.111035458623406	1.84685571210035	613.150896456703	13.7862462825598	10.9903917357331	10.9903917357331	9.82649984049492	6.58676089549896	6.58676089549896	4.74099329201888	4.74099329201888	3.29760219156583	3.29760219156583	2.30312437055225	2.30312437055225	-2.55	69721.0204655833	12.4821105464542	5.61269595949128	2.71822702176647	117.258872970376	0	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	12.1327341369232	48.253320579837	35.9335833465908	0	4.79453718407182	17.9352851600327	0	9.96795704189442	0	12.841643245852	0	71.3259546038313	0	0	0	0	0	0	15.7512019882594	4.79453718407182	0	23.968546229246	60.1990516204373	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	35.1147552893846	0	24.7873742864523	36.4175084875142	9.96795704189442	0	0	0	20.4564008496981	0	3.65114459981523	0.1367649281935	7.65538349984418	12.4336394557823	0	0	0.117647058823529	20	0	3	1	0	1	0	2	2	3	0	3	2	1	0	1	3	3.3065	78.6690000000001	5.15676722190199
CHEMBL1224757	O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1	12.5568376795163	0.147181594860166	12.5568376795163	0.147181594860166	0.785464458812997	276.339	260.211	276.126263132	104	0	0.184530110350458	-0.289343926057849	0.289343926057849	0.184530110350458	0.857142857142857	1.38095238095238	1.80952380952381	16.1386521420236	9.86871291593262	2.19831985885783	-2.16051023539831	2.27224286575023	-2.11825222884746	6.13427074428721	-0.112368193825672	1.87590118588889	628.172970138639	14.4933530637463	11.6974985169197	11.6974985169197	10.3264998404949	7.08676089549896	7.08676089549896	5.09454668261216	5.09454668261216	3.5261555821591	3.5261555821591	2.50307599143174	2.50307599143174	-2.55	98563.0642054081	13.4338535159402	6.26675243280547	3.31451447339366	123.623815084773	0	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	12.1327341369232	54.674142202763	35.9335833465908	0	4.79453718407182	17.9352851600327	0	9.96795704189442	0	19.262464868778	0	71.3259546038313	0	0	0	0	0	0	15.7512019882594	4.79453718407182	0	30.389367852172	60.1990516204373	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	41.5355769123106	0	24.7873742864523	36.4175084875142	9.96795704189442	0	0	0	20.7232758496981	0	3.68123719240783	0.147181594860166	7.69141666310948	13.5902220332577	0	0	0.166666666666667	21	0	3	1	0	1	0	2	2	3	0	3	2	1	0	1	3	3.6966	83.2860000000001	5.66554624884907
CHEMBL2036341	O=C1/C(=C/c2cccnc2)COC/C1=C\c1cccnc1	12.4768376795163	0.022181594860167	12.4768376795163	0.022181594860167	0.792135651292534	278.311	264.199	278.105527688	104	0	0.189187204974864	-0.371798984073942	0.371798984073942	0.189187204974864	0.904761904761905	1.42857142857143	1.85714285714286	16.4761229677279	9.98469459927508	2.20580386183617	-2.16844006277872	2.18983726631817	-2.21455426859056	6.13732126571381	-0.11414849149157	1.87590118588889	631.744751863345	14.4933530637463	11.398640026197	11.398640026197	10.3264998404949	6.66411116468859	6.66411116468859	4.73379257184563	4.73379257184563	3.14905543616702	3.14905543616702	2.1477590845441	2.1477590845441	-2.59	98563.0642054081	13.3956971765241	6.24019070338786	3.29725241514638	122.372418199883	4.73686295380005	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	12.1327341369232	35.411677333985	35.9335833465908	13.2137639290258	9.53140013787187	17.9352851600327	0	9.96795704189442	0	0	13.2137639290258	71.3259546038313	0	0	0	0	0	0	28.9649659172852	9.53140013787187	0	11.126902983394	60.1990516204373	0	12.1520402136678	0	52.08	0	4.79453718407182	0	5.78324494636494	24.3599729891644	11.126902983394	0	24.7873742864523	36.4175084875142	9.96795704189442	4.73686295380005	5.5113317271353	0	20.5616431966369	0	3.07679274796338	0.022181594860167	7.49867289893715	10.4997998551272	0.662911312673217	0	0.117647058823529	21	0	4	0	1	1	0	2	2	4	0	4	2	0	1	1	3	2.5429	80.254	5.65560772631489
CHEMBL2036344	O=C1/C(=C/c2cccnc2)CSC/C1=C\c1cccnc1	12.5435043461829	0.126348261526833	12.5435043461829	0.126348261526833	0.797384238553752	294.379	280.267	294.082684068	104	0	0.186215815790833	-0.289276160893151	0.289276160893151	0.186215815790833	0.904761904761905	1.42857142857143	1.85714285714286	32.1664924937357	10.0135960767642	2.20334602954717	-2.15790900068015	2.26087489545901	-2.1561757410883	7.99420052648958	-0.111552922432273	1.87590118588889	633.744751863345	14.4933530637463	11.398640026197	12.2151366071247	10.3264998404949	6.66411116468859	7.81881170306784	4.73379257184563	5.71939113149912	3.14905543616702	4.17931219455903	2.1477590845441	3.11850292694934	-2.2	98563.0642054081	13.7680103550296	6.50053309870089	3.46711401017446	127.381982995742	0	0	5.78324494636494	0	0	0	14.7624942259662	0	11.7618849493911	0	12.1327341369232	35.411677333985	47.4392905600844	0	4.79453718407182	29.6971701094238	0	9.96795704189442	0	0	11.5057072134936	71.3259546038313	0	0	0	0	0	11.7618849493911	27.2569092017529	4.79453718407182	0	11.126902983394	60.1990516204373	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	33.7788192570261	0	36.5492592358434	36.4175084875142	9.96795704189442	0	0	1.7551384164777	20.6963370741879	0	3.58049645166709	1.62259290753338	7.65929270241409	10.8528091143865	0	0	0.117647058823529	21	0	3	0	1	1	0	2	2	4	0	4	2	0	1	1	3	3.2595	86.76	6.01772876696043
CHEMBL2036339	O=C1/C(=C/c2ccncc2)CC/C1=C\c1ccncc1	12.3464040060469	0.151504157218443	12.3464040060469	0.151504157218443	0.779745394439397	262.312	248.2	262.110613068	98	0	0.184551527007738	-0.289343524032174	0.289343524032174	0.184551527007738	0.75	1.15	1.55	16.1388946573608	10.0797354210537	2.22204839839179	-1.9677826417396	2.28705350411002	-1.95139818998118	6.15085194956414	-0.111035699783979	1.84685571210035	613.150896456703	13.7862462825598	10.9903917357331	10.9903917357331	9.82649984049492	6.58676089549896	6.58676089549896	4.72936995314528	4.72936995314528	3.34098108279571	3.34098108279571	2.29976900163847	2.29976900163847	-2.55	69721.0204655833	12.4821105464542	5.61269595949128	2.71822702176647	117.258872970376	0	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	0	60.3860547167602	35.9335833465908	0	4.79453718407182	17.9352851600327	0	9.96795704189442	0	12.841643245852	0	71.3259546038313	0	0	0	0	0	0	15.7512019882594	4.79453718407182	0	23.968546229246	60.1990516204373	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	35.1147552893846	0	24.7873742864523	36.4175084875142	9.96795704189442	0	0	0	20.3029707701109	0	3.7870689510372	0.151504157218443	7.63036807468626	12.4614213802805	0	0	0.117647058823529	20	0	3	1	0	1	0	2	2	3	0	3	2	1	0	1	3	3.3065	78.6690000000001	5.25336580106242
CHEMBL1224755	O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1	12.5664040060469	0.16192082388511	12.5664040060469	0.16192082388511	0.785464458812997	276.339	260.211	276.126263132	104	0	0.184528279064004	-0.289343941638054	0.289343941638054	0.184528279064004	0.761904761904762	1.19047619047619	1.61904761904762	16.1386514003562	9.86768485359519	2.19759785440274	-2.16131615256569	2.27296480436451	-2.11789450820995	6.13443233987481	-0.112368447046544	1.87590118588889	628.172970138639	14.4933530637463	11.6974985169197	11.6974985169197	10.3264998404949	7.08676089549896	7.08676089549896	5.08292334373855	5.08292334373855	3.56953447338899	3.56953447338899	2.49972062251796	2.49972062251796	-2.55	98563.0642054081	13.4338535159402	6.26675243280547	3.31451447339366	123.623815084773	0	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	0	66.8068763396862	35.9335833465908	0	4.79453718407182	17.9352851600327	0	9.96795704189442	0	19.262464868778	0	71.3259546038313	0	0	0	0	0	0	15.7512019882594	4.79453718407182	0	30.389367852172	60.1990516204373	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	41.5355769123106	0	24.7873742864523	36.4175084875142	9.96795704189442	0	0	0	20.560007807148	0	3.8171615436298	0.16192082388511	7.67118440121687	13.6230587574536	0	0	0.166666666666667	21	0	3	1	0	1	0	2	2	3	0	3	2	1	0	1	3	3.6966	83.2860000000001	5.67366413907125
CHEMBL2036342	O=C1/C(=C/c2ccncc2)COC/C1=C\c1ccncc1	12.4864040060469	0.03692082388511	12.4864040060469	0.03692082388511	0.792135651292534	278.311	264.199	278.105527688	104	0	0.189185358313388	-0.371798999936464	0.371798999936464	0.189185358313388	0.80952380952381	1.23809523809524	1.66666666666667	16.4761223737162	9.98219832329039	2.20507533656908	-2.1691681810401	2.19119212924074	-2.21436918702606	6.13748131492618	-0.114148769891722	1.87590118588889	631.744751863345	14.4933530637463	11.398640026197	11.398640026197	10.3264998404949	6.66411116468859	6.66411116468859	4.72216923297202	4.72216923297202	3.19243432739691	3.19243432739691	2.14440371563032	2.14440371563032	-2.59	98563.0642054081	13.3956971765241	6.24019070338786	3.29725241514638	122.372418199883	4.73686295380005	0	5.78324494636494	0	0	0	14.7624942259662	0	0	0	0	47.5444114709082	35.9335833465908	13.2137639290258	9.53140013787187	17.9352851600327	0	9.96795704189442	0	0	13.2137639290258	71.3259546038313	0	0	0	0	0	0	28.9649659172852	9.53140013787187	0	11.126902983394	60.1990516204373	0	12.1520402136678	0	52.08	0	4.79453718407182	0	5.78324494636494	24.3599729891644	11.126902983394	0	24.7873742864523	36.4175084875142	9.96795704189442	4.73686295380005	5.52089805366591	0	20.417507807148	0	3.21271709918535	0.03692082388511	7.44896217899465	10.5121181867809	0.684209183673469	0	0.117647058823529	21	0	4	0	1	1	0	2	2	4	0	4	2	0	1	1	3	2.5429	80.254	5.73754891026957
CHEMBL2036345	O=C1/C(=C/c2ccncc2)CSC/C1=C\c1ccncc1	12.5530706727135	0.141087490551776	12.5530706727135	0.141087490551776	0.797384238553752	294.379	280.267	294.082684068	104	0	0.1862139786577	-0.289276176530339	0.289276176530339	0.1862139786577	0.80952380952381	1.23809523809524	1.66666666666667	32.1664924937299	10.0105227269299	2.20262804322332	-2.158708086137	2.2616112113871	-2.15588986915862	7.99420065291246	-0.111553167220942	1.87590118588889	633.744751863345	14.4933530637463	11.398640026197	12.2151366071247	10.3264998404949	6.66411116468859	7.81881170306784	4.72216923297202	5.70776779262551	3.19243432739691	4.22269108578892	2.14440371563032	3.11514755803556	-2.2	98563.0642054081	13.7680103550296	6.50053309870089	3.46711401017446	127.381982995742	0	0	5.78324494636494	0	0	0	14.7624942259662	0	11.7618849493911	0	0	47.5444114709082	47.4392905600844	0	4.79453718407182	29.6971701094238	0	9.96795704189442	0	0	11.5057072134936	71.3259546038313	0	0	0	0	0	11.7618849493911	27.2569092017529	4.79453718407182	0	11.126902983394	60.1990516204373	0	12.1520402136678	0	42.85	0	4.79453718407182	0	5.78324494636494	0	33.7788192570261	0	36.5492592358434	36.4175084875142	9.96795704189442	0	0	1.76470474300831	20.536257807148	0	3.71642080288906	1.65863000755858	7.63414736417983	10.8565059418829	0	0	0.117647058823529	21	0	3	0	1	1	0	2	2	4	0	4	2	0	1	1	3	3.2595	86.76	6.15490195998574
CHEMBL2036347	O=C1/C(=C/c2ccsc2)CC/C1=C\c1ccsc1	12.2282067271353	0.215185185185185	12.2282067271353	0.215185185185185	0.727854419390803	272.394	260.298	272.032957004	90	0	0.184552455210334	-0.289343516129404	0.289343516129404	0.184552455210334	0.888888888888889	1.38888888888889	1.77777777777778	32.1345605558829	10.0962966525847	2.22314738760484	-1.93786899619879	2.29574840990278	-1.94469301728074	7.07828929520071	-0.111035040393389	1.85084786536642	546.728978189267	12.3720327201867	9.75776058728169	11.3907537491371	8.82649984049492	5.83010771142571	7.71572579458984	4.28164274315936	5.84170937185403	3.01513921422194	4.41807100265293	2.09466758983496	3.33069423516866	-1.45	29895.2987167768	11.6297654768565	5.0428328246292	2.37332128793246	114.100303549306	0	0	5.78324494636494	0	0	0	4.79453718407182	0	22.6735717558695	0	0	69.7735716617007	11.1462090601385	0	4.79453718407182	40.6088569159022	0	0	0	12.841643245852	0	55.9260972623194	0	0	0	0	0	22.6735717558695	5.78324494636494	4.79453718407182	0	23.968546229246	44.7991942789254	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	35.1147552893846	0	22.6735717558695	35.0448998915228	10.7601255409318	0	0	3.3192869927024	12.2282067271353	8.21188946862288	4.15743134290753	0.215185185185185	4.09430555555556	5.77369472789116	0	0	0.133333333333333	18	0	1	1	0	1	0	2	2	3	0	3	2	1	0	1	3	4.6395	78.833	4.63808338133136
CHEMBL2036346	O=C1/C(=C/c2ccsc2)CCC/C1=C\c1ccsc1	12.4482067271353	0.225601851851852	12.4482067271353	0.225601851851852	0.707626995988958	286.421	272.309	286.048607068	96	0	0.184529207185485	-0.289343933735973	0.289343933735973	0.184529207185485	0.894736842105263	1.42105263157895	1.84210526315789	32.1345606855089	9.87071439960061	2.19875940843262	-2.15666270453549	2.28201288338205	-2.11603729879216	7.07828670706878	-0.112367759921556	1.87408247354762	561.522759578045	13.0791395013733	10.4648673684682	12.0978605303237	9.32649984049492	6.33010771142571	8.21572579458984	4.63519613375263	6.1952627624473	3.24369260481521	4.6466243932462	2.29461921071444	3.53064585604814	-1.45	48180.9725560702	12.5770733446275	5.67714169690135	2.93513364929704	120.465245663703	0	0	5.78324494636494	0	0	0	4.79453718407182	0	22.6735717558695	0	0	76.1943932846267	11.1462090601385	0	4.79453718407182	40.6088569159022	0	0	0	19.262464868778	0	55.9260972623194	0	0	0	0	0	22.6735717558695	5.78324494636494	4.79453718407182	0	30.389367852172	44.7991942789254	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	41.5355769123106	0	22.6735717558695	22.9121657545996	22.8928596778551	0	0	3.32970365936906	12.4482067271353	8.24792263188818	4.18752393550013	0.225601851851852	4.11471371882086	6.94632747543462	0	0	0.1875	19	0	1	1	0	1	0	2	2	3	0	3	2	1	0	1	3	5.0296	83.45	4.83713700667807
CHEMBL2036348	O=C1/C(=C/c2ccsc2)COC/C1=C\c1ccsc1	12.3682067271353	0.100601851851852	12.3682067271353	0.100601851851852	0.784006364938875	288.393	276.297	288.027871624	96	0	0.189186294226712	-0.371798991891219	0.371798991891219	0.189186294226712	0.947368421052632	1.47368421052632	1.89473684210526	32.134560721144	9.9898582115647	2.20623286416167	-2.16509894237789	2.21032430198663	-2.2134363920965	7.07828740416073	-0.114148011095069	1.87408247354762	564.919400643917	13.0791395013733	10.1660088777456	11.799002039601	9.32649984049492	5.90745798061534	7.79307606377947	4.27444202298611	5.83450865168077	2.86659245882313	4.26952424725412	1.93930230382681	3.1753289491605	-1.49	48180.9725560702	12.5390823273743	5.65133709819046	2.91871694554579	119.213848778813	4.73686295380005	0	5.78324494636494	0	0	0	4.79453718407182	0	22.6735717558695	0	0	56.9319284158486	11.1462090601385	13.2137639290258	9.53140013787187	40.6088569159022	0	0	0	0	13.2137639290258	55.9260972623194	0	0	0	0	0	22.6735717558695	18.9970088753908	9.53140013787187	0	11.126902983394	44.7991942789254	0	12.1520402136678	0	26.3	0	4.79453718407182	0	5.78324494636494	13.2137639290258	22.2731120435325	0	22.6735717558695	45.8050254324546	0	4.73686295380005	5.51207577475435	3.24807100630784	12.3682067271353	8.05517886771585	3.58307949105568	0.100601851851852	4.00360260770975	3.83224537037037	0.796938303099017	0	0.133333333333333	19	0	2	0	1	1	0	2	2	4	0	4	2	0	1	1	3	3.8759	80.418	5.18111458540599
CHEMBL2036349	O=C1/C(=C/c2ccsc2)CSC/C1=C\c1ccsc1	12.434873393802	0.204768518518519	12.434873393802	0.204768518518519	0.754710143954105	304.461	292.365	304.005028004	96	0	0.186214909742172	-0.289276168599358	0.289276168599358	0.186214909742172	0.894736842105263	1.42105263157895	1.84210526315789	32.1665813154001	10.0200989391453	2.20377285792442	-2.15405477140339	2.27107253095021	-2.15443133255196	7.99421058967211	-0.111552501166663	1.87408247354762	564.164513141754	13.0791395013733	10.1660088777456	12.6154986205287	9.32649984049492	5.90745798061534	8.94777660215872	4.27444202298611	6.82010721133426	2.86659245882313	5.29978100564613	1.93930230382681	4.14607279156574	-1.1	48180.9725560702	12.9098229842681	5.90440845206672	3.08040902784049	124.223413574671	0	0	5.78324494636494	0	0	0	4.79453718407182	0	34.4354567052606	0	0	56.9319284158486	22.6519162736321	0	4.79453718407182	52.3707418652933	0	0	0	0	11.5057072134936	55.9260972623194	0	0	0	0	0	34.4354567052606	17.2889521598585	4.79453718407182	0	11.126902983394	44.7991942789254	0	12.1520402136678	0	17.07	0	4.79453718407182	0	5.78324494636494	0	33.7788192570261	0	22.6735717558695	46.8067848409139	10.7601255409318	0	0	5.12406401462228	12.434873393802	8.21579867119279	4.08678319475939	1.83504015495087	4.09619520030234	4.0405787037037	0	0	0.133333333333333	19	0	1	0	1	1	0	2	2	4	0	4	2	0	1	1	3	4.5925	86.924	5.3840499483436
CHEMBL2064240	O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(Br)ccc43)nn2)c2ccc(Cl)cc21	12.4126879707802	-0.621209606674524	12.4126879707802	0.084989065134267	0.484866741158537	514.723	501.619	512.983943676	160	0	0.299341477000237	-0.302896990783498	0.302896990783498	0.299341477000237	0.84375	1.5	2.28125	79.9187313233299	10.1404066513171	2.36926444320823	-2.15886164283567	2.32663303147257	-2.3244070702551	9.10301333140576	-0.114545112370028	1.29959300543405	1337.47424730939	22.5681851428933	16.2877623132607	18.6296877983939	15.3294075958929	9.53767349909778	10.7086362416644	7.30223046691903	8.6543417761827	5.32574653552611	6.05409527703089	3.80905317099686	4.34224145540721	-3.37	25778398.8180674	20.528110192484	7.64376564042814	3.31616621557714	194.22042860476	4.89990973085048	5.69392799484846	0	0	23.3808493514329	0	28.7598614022829	0	0	5.09868180830104	32.7442688838367	36.3982024107697	16.0401092354863	41.7880319161993	19.1781487362873	62.2865056889819	0	14.9938698391011	0	13.0895128118252	16.3445758676135	68.9112297901989	0	0	9.79981946170096	11.3747725493671	0	27.5308837881819	44.9194755964466	22.6785871799688	0	26.4099053463861	47.0677654982151	5.02263331374133	0	0	105.47	23.3808493514329	19.1781487362873	0	25.1977207094347	32.1275048654863	0	20.5479894653077	36.5286789139211	0	26.2420108019053	11.6009398902325	2.23172495719701	9.23831756052309	51.953381403574	8.50089887464736	2.13689298712826	-2.39850877353392	9.81753995978808	1.63863903586126	0.575558439259287	0	0.142857142857143	32	0	9	0	2	2	2	1	3	7	0	11	5	0	0	0	5	2.653	117.82	4.28903688100473
CHEMBL2064231	O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(F)ccc43)nn2)c2ccccc21	13.4202956731515	-0.765953612606925	13.4202956731515	0.006775896895846	0.578771263624946	419.372	405.26	419.102982148	154	0	0.299342678846062	-0.302898781935459	0.302898781935459	0.299342678846062	0.806451612903226	1.51612903225806	2.35483870967742	19.1421483940216	10.1347728303194	2.36845742031538	-2.15693619647549	2.30652656014805	-2.3244014499766	6.52381272491671	-0.11454516826473	1.29889663809182	1284.27942341195	21.6979416548903	15.9871481094411	15.9871481094411	14.9355607457755	9.4380076600702	9.4380076600702	7.15790852217872	7.15790852217872	5.27119657281089	5.27119657281089	3.78456961856747	3.78456961856747	-4.21	18300233.3356873	18.7955924738622	6.93953442690021	2.99677287835504	174.215150175163	4.89990973085048	11.5111488358944	0	0	23.3808493514329	0	28.7598614022829	4.39041504767482	0	5.09868180830104	17.3461192325781	30.331835342308	6.54475640591258	41.7880319161993	23.5685637839621	34.7556219008	0	14.9938698391011	0	13.0895128118252	16.3445758676135	71.2994648701327	0	0	9.79981946170096	15.7651875970419	0	0	44.9194755964466	22.6785871799688	5.8172208410459	26.4099053463861	48.6614130508444	0	0	0	105.47	29.1980701924788	23.5685637839621	0	25.1977207094347	22.6321520359126	6.06636706846161	26.6143565337694	30.4623118454595	0	10.3120669039559	0	14.908356005309	0	51.3460484416355	8.0107433127572	1.69583434756286	-3.24661042902265	10.379503555838	1.59082010582011	0.481971326766601	0	0.142857142857143	31	0	9	0	2	2	2	1	3	7	0	10	5	0	0	0	5	1.3762	105.068	4.52143350440616
CHEMBL2064242	O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)nn2)c2ccc(Cl)cc21	12.4279940932292	-0.831413426161976	12.4279940932292	0.039283796532346	0.294300852069347	480.824	467.72	480.058509816	170	0	0.299345492061661	-0.302896990783498	0.302896990783498	0.299345492061661	0.882352941176471	1.52941176470588	2.26470588235294	35.4956921341597	10.1208520530903	2.37785913432922	-2.15858199671195	2.33151793424735	-2.32440714678872	6.52729077489469	-0.384440632039667	1.30216147254999	1432.8570476981	24.145535412083	17.1735080166792	17.9294369626976	16.2400911984159	9.93744643201326	10.3154109050225	7.59932125151525	8.03575703198723	5.55810181649692	5.79319891928466	3.9383818706967	4.11048489464957	-4.45	63276821.563988	21.3985655460076	7.84700407658512	3.40237138110508	195.005856721618	4.89990973085048	5.69392799484846	0	0	29.0682356261164	0	38.8741796710485	0	0	5.09868180830104	16.8143249858874	24.2654682738464	23.7001238565771	46.711342965017	24.101459785105	52.0439480657161	0	14.9938698391011	0	13.0895128118252	16.3445758676135	74.5528285431321	0	0	9.79981946170096	17.0621588240507	0	11.6009398902325	49.8427866452642	22.6785871799688	10.1143182687656	26.4099053463861	42.5950459823827	5.02263331374133	0	0	148.61	28.3041604002506	29.2924670050529	0	42.1359447504988	16.4039475832734	6.06636706846161	32.680723602231	18.3295777085363	0	10.3120669039559	11.6009398902325	1.44456093725454	5.9187487370712	62.0932232559963	19.309403434158	1.00325652789656	-2.94357302145531	8.28200768253895	1.54789829512052	0.288918595863699	0	0.142857142857143	34	0	12	0	2	2	2	1	3	9	0	13	6	0	0	0	5	1.7987	116.7744	4.27408836770495
CHEMBL2064239	O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)nn2)c2ccc(F)cc21	13.4263284355987	-0.84869737677926	13.4263284355987	0.000365123220741	0.300935229696034	464.369	451.265	464.088060356	170	0	0.299345492061661	-0.302895217140983	0.302895217140983	0.299345492061661	0.882352941176471	1.52941176470588	2.26470588235294	19.1421501945071	10.1208516611421	2.37832603697854	-2.15783351304949	2.32854206745062	-2.3244160074969	6.52447561550107	-0.384440688041469	1.30216147254999	1432.8570476981	24.145535412083	17.1735080166792	17.1735080166792	16.2400911984159	9.93744643201326	9.93744643201326	7.59932125151525	7.59932125151525	5.55810181649692	5.55810181649692	3.9383818706967	3.9383818706967	-4.81	63276821.563988	21.057642190131	7.65136460067624	3.29883075461391	188.868125897663	4.89990973085048	11.5111488358944	0	0	29.0682356261164	0	38.8741796710485	4.39041504767482	0	5.09868180830104	5.21338509565487	24.2654682738464	18.6774905428358	46.711342965017	28.4918748327798	40.4430081754836	0	14.9938698391011	0	13.0895128118252	16.3445758676135	75.3474160704367	0	0	9.79981946170096	21.4525738717255	0	0	49.8427866452642	22.6785871799688	15.9315391098115	26.4099053463861	42.5950459823827	0	0	0	148.61	34.1213812412964	33.6828820527277	0	42.1359447504988	11.381314269532	23.0990109362353	33.9776574429936	0	0	10.3120669039559	0	14.8228783989163	0	61.7195474053355	18.8722430422955	0.521924255795435	-3.86114133106878	7.12708870105747	1.50900940623163	0.121783454770225	0	0.142857142857143	34	0	12	0	2	2	2	1	3	9	0	13	6	0	0	0	5	1.2844	111.7224	4.02136305161553
CHEMBL2064233	O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)nn2)c2ccccc21	12.4134539067842	-0.82224990890322	12.4134539067842	0.030120279273591	0.310917581803664	446.379	432.267	446.097482168	164	0	0.299345492061661	-0.302898781935459	0.302898781935459	0.299345492061661	0.848484848484848	1.54545454545455	2.33333333333333	16.6283210632382	10.1208521792457	2.37636196802575	-2.15681580162882	2.32725101159862	-2.32440142183556	6.52440413780026	-0.384440618634866	1.30247249937729	1379.06959806557	23.2752919240799	16.8728938128596	16.8728938128596	15.8462443482985	9.83778059298568	9.83778059298568	7.45499930677493	7.45499930677493	5.5035518537817	5.5035518537817	3.91389831826732	3.91389831826732	-4.74	44922470.4272015	20.1787906382158	7.4416686140941	3.24084839362481	184.702590494737	4.89990973085048	5.69392799484846	0	0	29.0682356261164	0	38.8741796710485	0	0	5.09868180830104	17.3461192325781	18.1991012053848	18.6774905428358	46.711342965017	24.101459785105	40.4430081754836	0	14.9938698391011	0	13.0895128118252	16.3445758676135	75.5965622978524	0	0	9.79981946170096	17.0621588240507	0	0	49.8427866452642	22.6785871799688	10.1143182687656	26.4099053463861	48.6614130508444	0	0	0	148.61	28.3041604002506	29.2924670050529	0	36.5724932588018	16.944765761229	6.06636706846161	26.6143565337694	30.4623118454595	0	10.3120669039559	0	1.46541570405838	0	61.9559371560744	18.9578580731925	1.23962938789177	-2.79239788977652	10.3930089517327	1.56489417989418	0.38232110359927	0	0.142857142857143	33	0	12	0	2	2	2	1	3	9	0	12	6	0	0	0	5	1.1453	111.7644	4.51286162452281
CHEMBL2064234	O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4ccccc43)nn2)c2ccc(F)cc21	13.4011163483377	-0.745687408903221	13.4011163483377	0.04181259109678	0.578771263624946	419.372	405.26	419.102982148	154	0	0.29934074208497	-0.302895217140983	0.302895217140983	0.29934074208497	0.806451612903226	1.51612903225806	2.35483870967742	19.1421483936488	10.1351678726205	2.36696825285535	-2.15776205058955	2.30290429742966	-2.32441586135563	6.52381804084193	-0.114545192504449	1.29646906503934	1284.27942341195	21.6979416548903	15.9871481094411	15.9871481094411	14.9355607457755	9.4380076600702	9.4380076600702	7.15790852217872	7.15790852217872	5.27119657281089	5.27119657281089	3.78456961856747	3.78456961856747	-4.21	18317944.6622828	18.7955924738622	6.93953442690021	2.99677287835504	174.215150175163	4.89990973085048	11.5111488358944	0	0	23.3808493514329	0	28.7598614022829	4.39041504767482	0	5.09868180830104	17.3461192325781	30.331835342308	6.54475640591258	41.7880319161993	23.5685637839621	34.7556219008	0	14.9938698391011	0	13.0895128118252	16.3445758676135	71.2994648701327	0	0	9.79981946170096	15.7651875970419	0	0	44.9194755964466	22.6785871799688	5.8172208410459	26.4099053463861	48.6614130508444	0	0	0	105.47	29.1980701924788	23.5685637839621	0	25.1977207094347	22.6321520359126	6.06636706846161	26.6143565337694	30.4623118454595	0	10.3120669039559	0	14.8761957134171	0	51.3460484416355	8.02927439376934	1.73898169534495	-3.2373757351451	10.3721438619604	1.6038010728983	0.437597222786166	0	0.142857142857143	31	0	9	0	2	2	2	1	3	7	0	10	5	0	0	0	5	1.3762	105.068	4.14813039927023
CHEMBL3980519	O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(-c3ccccc3)nn1)O2	12.4344319155359	-0.463180654722863	12.4344319155359	0.260898631057362	0.67400578251276	357.369	342.249	357.11134134	132	0	0.233565976014642	-0.487048238588181	0.487048238588181	0.233565976014642	0.962962962962963	1.7037037037037	2.51851851851852	16.4980429029112	9.876096516452	2.39530499802117	-2.15996467402043	2.38746468762097	-2.22020495300645	6.51928598473814	-0.11151563836859	1.38068445810107	1098.62432902335	18.3801044096945	14.3314521813504	14.3314521813504	13.2035099382067	8.74286712743369	8.74286712743369	6.64734111217895	6.64734111217895	4.88593184639411	4.88593184639411	3.59943999739434	3.59943999739434	-3.54	3681712.30974719	15.6944624691467	6.01742369271704	2.57208149582936	154.630845429065	4.73686295380005	17.5570592542529	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	0	23.111176098017	18.3147045075949	14.3259373219437	17.3256547643861	0	14.9938698391011	0	19.0695444165869	0	77.4941547012308	0	11.2573794865455	0	0	0	0	32.6643261195793	16.0761565437844	0	22.3422617903918	66.3672517178369	0	17.0165443582016	0	74.08	11.5664898927299	9.58907436814364	0	6.1039663877483	35.424750413958	11.2573794865455	0	16.8145370720684	48.6614130508444	10.3120669039559	4.73686295380005	7.7593962585034	0	24.751986676122	8.37289939394286	3.34297551847467	-0.38973820832816	16.8795652168324	1.99474951709079	0.454832294028723	0	0.142857142857143	27	0	6	1	1	2	2	1	3	6	0	6	3	0	0	0	5	2.9107	97.6475	5.68402965454308
CHEMBL3908949	O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3(O)CCCCC3)nn1)O2	12.4650305321485	-0.896978144193603	12.4650305321485	0.302356649449904	0.823221485036233	379.416	358.248	379.153206152	144	0	0.233565976014642	-0.487048240645704	0.487048240645704	0.233565976014642	1.10714285714286	1.85714285714286	2.64285714285714	16.4980912002662	9.82720014559707	2.40161961521486	-2.29200712314481	2.39444441318997	-2.28466803408725	6.51927136391987	-0.111517466462668	1.34754002556068	1000.58456297456	19.3027541405048	15.427448336835	15.427448336835	13.549461939727	9.76289710384725	9.76289710384725	7.87356043565943	7.87356043565943	5.97387799611889	5.97387799611889	4.46429007860253	4.46429007860253	-2.8	4958243.59533098	17.3087446049916	6.37550317174407	2.68966841055365	161.551806508048	9.84339034864076	23.1581100652366	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	48.7413182382794	12.841643245852	17.54772460632	18.3147045075949	19.4324647167844	17.3256547643861	0	14.9938698391011	0	56.7747033422006	0	52.8562473537712	0	0	0	0	0	0	37.77085351442	21.6772073547681	0	60.1402978998704	36.0354163755288	0	5.75916487165618	0	94.31	17.1675407037136	14.6956017629844	0	6.1039663877483	53.9603216546585	19.262464868778	0	23.0113806436815	12.1327341369232	10.3120669039559	4.73686295380005	7.70583136495339	0	24.8083858879658	19.1530637163118	1.222768118638	-0.440178957384027	7.04251783682266	6.35511463095396	0.402497401738473	0	0.428571428571429	28	1	7	2	1	3	1	1	2	7	1	7	3	1	0	1	5	2.3954	99.1933	4.9051796196452
CHEMBL3952951	O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3=CCCCC3)nn1)O2	12.4484671712669	-0.446443969690723	12.4484671712669	0.228896709918536	0.785068361521964	361.401	342.249	361.142641468	136	0	0.233565976014642	-0.487048238596286	0.487048238596286	0.233565976014642	1.11111111111111	1.96296296296296	2.77777777777778	16.4980438614005	9.8760810164804	2.39562837240824	-2.16038470394101	2.3882461613832	-2.22021773737605	6.51928349362645	-0.111515679778502	1.35606030307942	1015.18409960547	18.3801044096945	14.8504782293381	14.8504782293381	13.2035099382067	9.38266034056268	9.38266034056268	7.25646017723378	7.25646017723378	5.43635435143228	5.43635435143228	4.07617265686248	4.07617265686248	-3.02	3681712.30974719	16.175354488374	6.29970962828326	2.72010802675143	156.067969723667	4.73686295380005	17.5570592542529	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	35.5548734763352	31.2563910217733	17.54772460632	18.3147045075949	14.3259373219437	22.8987592944553	0	14.9938698391011	0	44.7528309082909	0	58.9322674606051	0	0	0	0	0	0	32.6643261195793	16.0761565437844	0	53.7194762769443	42.1114364823627	0	11.3322694017254	0	74.08	11.5664898927299	9.58907436814364	0	6.1039663877483	35.424750413958	18.5355712407005	18.4147477759213	16.8145370720684	18.3295777085363	16.3880870107898	4.73686295380005	7.84253629692618	0	24.7779623342467	8.51602014224218	3.79946919681567	-0.338661196653829	7.1268173894133	8.9455806574935	0.496941846182918	0	0.333333333333333	27	0	6	2	1	3	1	1	2	6	0	6	3	0	0	0	5	3.2011	98.6565	5.35951856302958
CHEMBL3945406	O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3CCCCC3)nn1)O2	12.4559327360052	-0.437328743353274	12.4559327360052	0.209433369026623	0.78249922788837	363.417	342.249	363.158291532	138	0	0.233565976014642	-0.487048240718374	0.487048240718374	0.233565976014642	1.03703703703704	1.81481481481482	2.62962962962963	16.49804457285	9.87195193943056	2.39622082312321	-2.18380565298294	2.39002913286682	-2.22024041396349	6.5192674057187	-0.111515721739326	1.33309712183499	953.086368549395	18.3801044096945	15.0575850105247	15.0575850105247	13.2035099382067	9.68735524043327	9.68735524043327	7.65587471979049	7.65587471979049	5.8575457319905	5.8575457319905	4.45865568682963	4.45865568682963	-2.76	3681712.30974719	16.4163074898282	6.44255107897153	2.79559840799399	156.757572755851	4.73686295380005	11.8631312594045	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	48.7413182382794	12.841643245852	29.6624742240945	17.8117889308303	14.3259373219437	17.3256547643861	0	14.9938698391011	0	57.0915585773783	0	52.8562473537712	0	0	0	0	0	0	32.6643261195793	16.0761565437844	0	66.0582039460317	36.0354163755288	0	5.75916487165618	0	74.08	11.5664898927299	9.58907436814364	0	6.1039663877483	35.7792049684224	11.2573794865455	32.1041081146301	12.1327341369232	23.0113806436815	10.3120669039559	4.73686295380005	7.89798485134795	0	24.7916549421439	8.62514051261256	2.70987413562519	0.198007434705459	7.15201043516579	8.43449695332736	0.52416406840514	0	0.428571428571429	27	0	6	2	1	3	1	1	2	6	0	6	3	1	0	1	5	3.2914	98.0375	5.59345981956604
CHEMBL3963286	O=C1C(=O)c2ccccc2C2=C1CC(Cn1nnc(-c3ccccc3)c1-c1ccccc1)O2	12.7228507205898	-0.47402987391263	12.7228507205898	0.328063219114807	0.440694223697129	433.467	414.315	433.142641468	160	0	0.233565976014673	-0.487047741173208	0.487047741173208	0.233565976014673	0.787878787878788	1.42424242424242	2.15151515151515	16.4980699949515	9.87592664594559	2.39917424042513	-2.16902222737929	2.39691428296114	-2.22107521623576	6.51934824645797	-0.111515944325832	1.36212982283656	1421.51915577098	22.3632320728199	17.640853258109	17.640853258109	16.2035099382067	10.8302835033647	10.8302835033647	8.15630989887922	8.15630989887922	6.09316363249582	6.09316363249582	4.56793739814808	4.56793739814808	-4.32	91266748.9982711	19.3716740483297	7.67122151836834	3.18708669863987	189.687939635129	4.73686295380005	17.5570592542529	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	90.1425240541174	0	28.674627589714	17.8117889308303	14.3259373219437	17.3256547643861	0	14.9938698391011	0	19.0695444165869	0	101.629146471926	0	22.5147589730909	0	0	0	0	32.6643261195793	16.0761565437844	0	22.3422617903918	90.5022434885318	0	28.2739238447471	0	74.08	11.5664898927299	9.58907436814364	0	6.1039663877483	35.424750413958	22.5147589730909	0	12.1327341369232	77.4782077566845	10.3120669039559	4.73686295380005	8.07064389644747	0	25.2795289122069	8.92556757232533	5.18215968647919	-0.422591410954991	27.0251955112126	0.036025027294868	0.403470804988662	0	0.111111111111111	33	0	6	1	1	2	3	1	4	6	0	6	4	0	0	0	6	4.5777	123.0835	5.88941028970075
CHEMBL3936130	O=C1C(=O)c2ccccc2C2=C1CC(Cn1nnc(-c3ccccc3)c1I)O2	12.4998871624495	-0.463461266967761	12.4998871624495	0.271531964390695	0.421368608989744	483.265	469.153	483.007989308	138	0	0.233565976014695	-0.487047390016005	0.487047390016005	0.233565976014695	1	1.71428571428571	2.5	126.912704467151	9.87609557801591	2.39769529491688	-2.16250705236152	2.39039484240933	-2.22125182939484	14.1119072801109	-0.111515853447466	1.41331395801879	1150.71232005021	19.2503478976976	14.63206638517	16.7895646763464	13.6310302931352	8.85858213734631	9.93733128293447	6.73248763994495	7.75429349678002	4.98554006066471	6.0533232506018	3.64586103647878	4.35858200961852	-2.81	5376846.92417804	17.2994268323412	6.6617658288201	2.68691167882166	173.892683550109	4.73686295380005	21.2577180284698	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	22.5908706270681	23.111176098017	12.1178609359818	14.3259373219437	39.9165253914541	0	14.9938698391011	0	19.0695444165869	0	74.9979699038346	0	11.2573794865455	0	0	0	22.5908706270681	32.6643261195793	16.0761565437844	3.70065877421686	22.3422617903918	60.1704081462238	0	17.0165443582016	0	74.08	11.5664898927299	9.58907436814364	0	6.1039663877483	35.424750413958	14.9580382607623	0	16.8145370720684	42.4645694792313	32.902937531024	4.73686295380005	8.78391014739229	2.22288135928793	24.870357149373	8.55697346801694	3.38398075698983	-0.390399636479668	16.9503410654894	0.122169692197867	0.45311933106576	0	0.142857142857143	28	0	6	1	1	2	2	1	3	6	0	7	3	0	0	0	5	3.5153	110.3645	5.66354026615147
CHEMBL3901778	O=C1C(=O)c2ccccc2C2=C1CC(Cn1nncc1-c1ccccc1)O2	12.4837272895588	-0.464747083891204	12.4837272895588	0.275862622826909	0.67400578251276	357.369	342.249	357.11134134	132	0	0.233565976014673	-0.487047745258767	0.487047745258767	0.233565976014673	0.962962962962963	1.7037037037037	2.51851851851852	16.4980572330336	9.87599625158188	2.39685395763054	-2.16618002559134	2.38983502456463	-2.22099179962143	6.51929221937858	-0.111515252422795	1.43640639599521	1098.62432902335	18.3801044096945	14.3314521813504	14.3314521813504	13.2203466906123	8.74286712743369	8.74286712743369	6.62288080935231	6.62288080935231	4.9508666254769	4.9508666254769	3.6798679253978	3.6798679253978	-3.54	3735856.77504006	15.6944624691467	6.01742369271704	2.48906305604729	154.630845429065	4.73686295380005	11.8631312594045	0	11.5664898927299	0	0	9.58907436814364	4.68180293514519	0	5.09868180830104	59.8106887118094	0	23.111176098017	24.0086325024434	14.3259373219437	17.3256547643861	0	14.9938698391011	0	19.0695444165869	0	77.4941547012308	0	11.2573794865455	0	0	0	0	32.6643261195793	16.0761565437844	0	22.3422617903918	66.3672517178369	0	17.0165443582016	0	74.08	11.5664898927299	9.58907436814364	0	6.1039663877483	35.424750413958	11.2573794865455	0	23.0113806436815	42.4645694792313	10.3120669039559	4.73686295380005	7.86718726379441	0	24.8388687666971	8.18497422387484	3.45914280578061	-0.394462969990567	16.9403932786603	1.82526071848492	0.445302579365079	0	0.142857142857143	27	0	6	1	1	2	2	1	3	6	0	6	3	0	0	0	5	2.9107	97.6475	5.1605219526258
CHEMBL429095	O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21	12.4533243575208	-0.181398337112623	12.4533243575208	0.060287068531116	0.833322338094794	310.396	296.284	310.033350928	106	0	0.200866412153139	-0.39550548151278	0.39550548151278	0.200866412153139	0.8	1.2	1.55	32.1695126356644	9.94461983954243	2.31680147375395	-2.19379073083876	2.37299823297307	-2.19920294405252	8.07590008377948	0.098800539609538	2.43539528443564	517.047260432815	14.5351694270032	10.6652485543601	12.2982417162155	9.7019072626078	6.10365265134065	8.07484977064763	4.00621738346907	6.21656081451415	2.71037588842589	4.96937111021335	1.88757373915495	3.7616356098005	-1.08	37360.5549429677	15.31152594313	7.0792722038112	2.98228969716392	124.813237604166	10.2130547896814	0	0	11.5664898927299	0	0	9.58907436814364	0	0	23.5237698987822	24.2654682738464	0	22.6326101968876	23.0240369568059	19.8021291578251	35.0902597915121	0	0	0	0	24.7194711425194	45.2026442850205	0	0	0	0	0	23.5237698987822	46.4990158249307	0	0	20.7159773515376	34.0757413016265	0	0	0	74.6	0	9.58907436814364	0	24.7802538217557	32.4428832246677	0	23.5237698987822	24.2654682738464	0	0	10.2130547896814	0	2.37627739984883	25.6588709372638	17.8404083207357	0.817200491307635	0.358840702947847	6.73564295162509	0	-0.120574137062232	0	0.285714285714286	20	2	4	1	0	1	1	0	1	6	2	6	6	0	0	0	2	1.7282	81.2166	5.46852108295774
CHEMBL1765302	O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(Cl)c(Cl)c2)c2ccccc21	13.2135101550908	-0.70692901234568	13.2135101550908	0.175534769463341	0.570076779317861	412.232	401.144	411.017746572	138	0	0.326775017113728	-0.34039125484119	0.34039125484119	0.326775017113728	0.857142857142857	1.60714285714286	2.35714285714286	35.4982624626242	9.81506768493523	2.41335931235905	-2.27050206317992	2.47377128584054	-2.32777063418021	6.41594562498429	0.102873207301045	1.84737477958159	1337.00796005157	19.5766213113306	14.0994759709271	15.611333862964	13.4523974981812	8.42174645339167	9.17767539941013	6.59186535072651	7.40626560420772	5.03888832558228	5.7779176043203	3.87764734567026	4.18417813356875	-3.09	3461526.13541888	17.0387094180929	5.95408690096223	2.31603620684641	167.384351549364	5.31678860400633	5.81786277783503	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	4.79453718407182	0	0	53.5337151227731	17.6961856286202	22.6179135596246	21.3057574322355	4.79453718407182	40.5000268177208	0	9.96795704189442	0	5.91790604616139	5.31678860400633	101.17483126497	0	0	16.5657988972618	5.81786277783503	0	23.201879780465	15.7512019882594	0	0	32.9662491970212	57.6267483774442	10.0452666274827	5.69703931305583	0	94.82	17.1669163394169	14.3836115522155	0	17.164559215897	32.4423134540017	5.563451491697	0	30.331835342308	12.1327341369232	15.2847456459007	23.201879780465	0	12.2474476364662	42.5931859281013	3.75341123743736	1.94048128201898	-0.624986457545982	12.1460159290776	0	0	0	0.05	28	3	6	1	1	2	2	1	3	4	3	8	1	0	0	0	5	3.535	107.3036	5.20760831050175
CHEMBL1765241	O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(Cl)cc2Cl)c2ccccc21	13.2297847204726	-0.753225308641976	13.2297847204726	0.189475308641975	0.570076779317861	412.232	401.144	411.017746572	138	0	0.326775017157011	-0.340391242714022	0.340391242714022	0.326775017157011	0.892857142857143	1.64285714285714	2.39285714285714	35.4968362448241	9.81425023340813	2.41880850353882	-2.27459061580321	2.4830616685486	-2.32872633237196	6.35070950977157	0.102874789806555	1.86436584010666	1337.00796005157	19.5766213113306	14.0994759709271	15.611333862964	13.4523974981812	8.42174645339167	9.17767539941013	6.58415407822294	7.42778998543553	5.03539941305773	5.59782335119946	3.89899533191362	4.4165982058637	-3.09	3364390.39653825	17.0387094180929	5.95408690096223	2.31603620684641	167.384351549364	5.31678860400633	5.81786277783503	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	4.79453718407182	0	0	53.5337151227731	17.6961856286202	26.7452741409459	17.1783968509142	4.79453718407182	40.5000268177208	0	9.96795704189442	0	5.91790604616139	5.31678860400633	101.17483126497	0	0	16.5657988972618	5.81786277783503	0	23.201879780465	15.7512019882594	0	0	32.9662491970212	57.6267483774442	10.0452666274827	5.69703931305583	0	94.82	17.1669163394169	14.3836115522155	0	17.164559215897	38.0057649456987	0	0	30.331835342308	12.1327341369232	15.2847456459007	23.201879780465	0	12.469412105896	42.6231052332719	3.83582533733658	1.77042324542986	-0.699163832199548	12.0559534658207	0	0	0	0.05	28	3	6	1	1	2	2	1	3	4	3	8	1	0	0	0	5	3.535	107.3036	5.61978875828839
CHEMBL1765312	O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(F)cc2)c2ccccc21	13.4350669322928	-0.724675925925927	13.4350669322928	0.195671296296296	0.620141685082145	361.332	349.236	361.086269464	132	0	0.32677501711365	-0.34039125488657	0.34039125488657	0.32677501711365	0.851851851851852	1.55555555555556	2.2962962962963	19.1421446655736	9.81505171408789	2.41160810807251	-2.26825986799273	2.46686277561058	-2.32768672674329	6.23361739720138	0.102873351236219	1.83953343718108	1268.61970570063	18.7063778233275	13.7988617671075	13.7988617671075	13.0417138956582	8.31609755022039	8.31609755022039	6.46987041232968	6.46987041232968	4.96523609683692	4.96523609683692	3.84093723139688	3.84093723139688	-3.74	2365180.30631938	15.5098760610173	5.37624002980399	2.14540803663396	150.943354498527	5.31678860400633	11.6350836188809	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	9.18495223174664	0	0	36.3982024107697	17.6961856286202	22.6179135596246	11.2604908047528	9.18495223174664	17.2981470372558	0	9.96795704189442	0	5.91790604616139	5.31678860400633	103.013152546995	0	0	16.5657988972618	10.2082778255098	0	0	15.7512019882594	0	5.8172208410459	32.9662491970212	63.6931154459058	0	5.69703931305583	0	94.82	22.9841371804628	18.7740265998903	0	17.164559215897	27.9604983182161	0	12.1327341369232	30.331835342308	6.06636706846161	15.2847456459007	0	13.4350669322928	0	42.268856899624	3.04747220647518	1.76364166036785	-1.10104011820778	12.7526690861147	0	0	0	0.05	27	3	6	1	1	2	2	1	3	4	3	7	1	0	0	0	5	2.3673	97.2416	5.39794000867204
CHEMBL3114582	O=C1C=C(NCc2cn(C3=CC(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21	12.7571630169715	-0.326870816013617	12.7571630169715	0.096771736727545	0.70217907492269	410.389	396.277	410.101504928	150	0	0.211848383866244	-0.375967390730403	0.375967390730403	0.211848383866244	0.741935483870968	1.32258064516129	2	16.1482235719308	9.92501386211051	2.27610884970079	-2.15361124588716	2.23643282080854	-2.26203850524372	6.34911043209035	0.097769693244304	1.34849379014451	1363.15585614859	21.5348049480737	16.0325936906278	16.0325936906278	15.0248771432526	9.47709205871471	9.47709205871471	7.07351060127943	7.07351060127943	5.14242202899433	5.14242202899433	3.60130191399248	3.60130191399248	-4.46	19731990.737565	18.5611396778957	7.10096303386434	3.10249933686299	175.430487779863	5.31678860400633	11.3909673079043	11.5664898927299	11.5664898927299	0	0	19.1781487362873	4.68180293514519	0	5.09868180830104	53.7443216433478	0	34.4058461804558	18.4386392905815	19.1781487362873	28.8300190985156	0	20.3106584431074	0	6.54475640591258	0	100.524593607666	0	0	5.31678860400633	0	0	0	38.1268496245608	6.54475640591258	0	47.1258826979237	72.5768596460296	0	5.69703931305583	0	111.02	0	19.1781487362873	0	41.071814817484	27.9477339616364	0	23.030686720426	48.5309365476929	0	15.6288555079622	0	1.24078677458638	0	49.969160349436	10.8620161145139	2.0732274561401	-1.14449798614367	13.2236905350208	3.99880710666064	0.110142983119174	0	0.043478260869565	31	1	8	2	0	2	2	1	3	8	1	8	4	0	0	0	5	2.2509	109.4237	5.29929628285498
CHEMBL3114583	O=C1C=C(n2cc(CNC3=C(Cl)C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21	12.784371465089	-0.441521687703214	12.784371465089	0.025944312655171	0.658160096302375	444.834	431.73	444.062532576	156	0	0.211848383866244	-0.374745461116225	0.374745461116225	0.211848383866244	0.8125	1.40625	2.09375	35.4957057794905	9.92229816950765	2.31253800671136	-2.17864424243088	2.27416051060257	-2.2846980184685	6.49484342287195	0.097412374151582	1.37663193753139	1416.60937699761	22.4050484360768	16.3332078944474	17.0891368404658	15.4523974981812	9.5887240260297	9.96668849903892	7.16935351101262	7.54731798402185	5.23376329338572	5.59438832312369	3.65080573398959	3.90524247276953	-4.17	29962657.5886198	19.7733964741017	7.50751202425095	3.08649879973034	185.733754006744	5.31678860400633	22.1202929730737	5.78324494636494	17.3497348390948	0	0	19.1781487362873	4.68180293514519	0	5.09868180830104	65.3452615335803	0	28.3298260736219	12.7415999775257	19.1781487362873	40.4309589887481	0	20.3106584431074	0	6.54475640591258	0	99.4808598529457	0	0	5.31678860400633	0	0	11.6009398902325	38.1268496245608	6.54475640591258	0	47.1258826979237	71.5331258913093	0	5.69703931305583	0	111.02	11.5664898927299	19.1781487362873	0	45.6645142602617	16.8208309782425	0	16.9546666135921	48.5309365476929	0	15.6288555079622	11.6009398902325	1.2146033845637	6.14620501936924	50.3731668283668	10.5738858502765	1.58164359706676	-1.48570823679836	12.9945793038167	2.68620349244177	0.026531872008063	0	0.043478260869565	32	1	8	2	0	2	2	1	3	8	1	9	4	0	0	0	5	2.8174	114.2197	5.26600071346161
CHEMBL572497	O=C1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	12.0794834183673	-0.9594708994709	12.0794834183673	0.157936507936508	0.769076489035499	285.299	270.179	285.10010796	108	0	0.230800637992305	-0.453584520054654	0.453584520054654	0.230800637992305	1.23809523809524	2.04761904761905	2.9047619047619	16.6967610264971	9.73481805523888	2.48365557508821	-2.41949497741539	2.48370201544685	-2.4811164299938	5.9635927405702	-0.124717700964313	1.71609669548089	695.762546277306	14.1374637225752	11.4117008022755	11.4117008022755	10.2203466906123	7.31042567561995	7.31042567561995	6.16183849350938	6.16183849350938	5.12743519067701	5.12743519067701	4.21062792939274	4.21062792939274	-1.85	173643.661247258	11.771181234227	3.86800691605274	1.44940319139897	121.310576598619	14.5802533024408	6.1039663877483	17.2822686129328	6.79294230609983	0	0	9.6944469149223	0	0	0	0	41.3295833801464	25.0492596871345	0	19.3747904865126	5.78324494636494	0	4.89990973085048	0	31.0292912918962	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	41.2731880009648	11.3392935899844	0	23.4656306524814	23.7818587738264	0	0	0	59	6.1039663877483	9.90106457891253	0	24.5359341277741	0	42.136261084713	5.57310453006927	6.07602010683388	12.1327341369232	4.89990973085048	9.4737259076001	10.9048964632149	0	14.4373159958428	10.4386455971277	3.33608040438398	1.13111489040061	4.11510865457294	1.61407462522046	2.02276336923658	0	0.4375	21	1	5	1	3	4	1	0	1	5	1	5	0	0	1	1	5	0.9568	73.2178000000001	4.03621217265444
CHEMBL43612	O=C1C=CC(=O)c2c(O)cccc21	11.2528703703704	-0.326203703703703	11.2528703703704	0.106481481481482	0.645013935925346	174.155	168.107	174.031694052	64	0	0.189942464587354	-0.507159495895245	0.507159495895245	0.189942464587354	1	1.69230769230769	2.38461538461538	16.2565340433914	9.94088767237501	2.2089075706407	-2.08701955756244	2.24671396443316	-2.1065285078462	6.2259410066383	0.099146320885502	2.75696053683829	429.796040653796	9.42228525188087	6.65046152237582	6.65046152237582	6.19837730275766	3.78655562659309	3.78655562659309	2.76153384225959	2.76153384225959	1.9404053442399	1.9404053442399	1.32890238774515	1.32890238774515	-1.9	1095.97124155615	7.73383648657879	2.5529776258356	1.0518261614895	74.3130153436534	5.10652739484071	5.74951183328391	11.5664898927299	0	0	0	9.58907436814364	0	0	0	12.1327341369232	18.2184072821294	5.563451491697	5.563451491697	14.6956017629844	11.5664898927299	0	0	0	0	0	41.4780444024466	0	5.74951183328391	0	0	5.74951183328391	0	16.6730172875706	0	0	20.7159773515376	30.3511414190526	0	0	0	54.37	0	14.6956017629844	0	28.4429047094078	0	0	24.284774350591	6.06636706846161	0	0	0	0	0	22.4860185185185	9.33759259259259	0.377314814814816	-0.709814814814814	4.4587962962963	2.38342592592593	0	0	0	13	1	3	1	0	1	1	0	1	3	1	3	0	0	0	0	2	1.3274	45.9078	4.05207638016827
CHEMBL3288602	O=C1C=CC(=O)c2c1ccc1c2OC(CI)C1	11.8648837868481	-0.133742441421013	11.8648837868481	0.116581632653061	0.582372534090329	340.116	331.044	339.959642148	86	0	0.189962160925829	-0.488190512273273	0.488190512273273	0.189962160925829	1.23529411764706	2	2.76470588235294	126.912704040771	9.91502964192813	2.30862687481276	-2.132527435508	2.36672038590695	-2.15816060973017	14.1087789839687	0.09900450130158	2.17852589823102	560.028156902806	11.9911993526332	8.90367425272204	11.0611725438984	8.20270860040723	5.35675311457066	6.88233478665982	4.13649298786157	5.01728797691301	3.04138162954105	4.02378078766384	2.23527989436926	2.72647947343065	-1.17	13215.6628554505	10.9511702471997	3.94043498156349	1.6190478441358	111.983160131669	4.73686295380005	11.8534782210322	11.5664898927299	0	0	0	9.58907436814364	0	0	0	28.6572376955297	23.7818587738264	16.4118255169174	5.563451491697	14.3259373219437	34.1573605197979	0	0	0	12.5247880106743	4.42755240229441	40.975128825682	0	5.74951183328391	4.73686295380005	0	5.74951183328391	22.5908706270681	22.0980086827726	6.42082162292601	0	26.2794288432346	24.284774350591	0	0	0	43.37	0	9.58907436814364	0	17.6704562804782	16.8764148166779	16.4118255169174	12.1520402136678	6.06636706846161	6.06636706846161	22.5908706270681	4.73686295380005	6.63299225245654	2.26199528218695	23.5508112087428	0	1.93942052154195	0.362358919123205	3.62662509448224	3.5791300547997	0	0	0.230769230769231	17	0	3	1	1	2	1	0	1	3	0	4	1	0	0	0	3	2.3603	71.25	4.89619627904404
CHEMBL3288605	O=C1C=CC(=O)c2c1ccc1c2OCC=C1	11.7599111866969	-0.165046296296296	11.7599111866969	0.143006424792139	0.660422935900907	212.204	204.14	212.047344116	78	0	0.189974650285166	-0.488096024487881	0.488096024487881	0.189974650285166	1	1.8125	2.6875	16.4784431797944	9.91020904015428	2.25149038374245	-2.18505478434745	2.32911628682999	-2.15264429885298	6.23113073055936	0.099070664654257	2.32550761825957	564.785593108435	11.1209558646301	8.39595326771589	8.39595326771589	7.7708569478291	5.00267153372854	5.00267153372854	3.68168244900341	3.68168244900341	2.70739329128874	2.70739329128874	1.96649948407351	1.96649948407351	-2.16	7311.64802033243	9.09401744719926	3.16705733975947	1.14618302991797	92.0317189784407	4.73686295380005	12.3563937977968	11.5664898927299	0	0	0	9.58907436814364	0	0	0	12.1423871752955	24.2944273889632	11.126902983394	5.563451491697	14.3259373219437	17.6425099995638	0	0	0	0	6.60688196451292	47.0511489325159	0	5.74951183328391	4.73686295380005	0	5.74951183328391	0	18.1733718572428	0	0	26.2794288432346	30.3607944574249	0	6.07602010683388	0	43.37	0	9.58907436814364	0	11.5664898927299	23.4832967811908	5.563451491697	12.1520402136678	12.1327341369232	12.1520402136678	0	4.73686295380005	5.44685185185185	0	23.3641737528345	0	1.67810185185185	0.222225056689343	3.47726851851852	6.37225387377173	0.439125094482237	0	0.076923076923077	16	0	3	1	1	2	1	0	1	3	0	3	0	0	0	0	3	2.0274	58.772	5.24412514432751
CHEMBL4097300	O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2c3ccccc3ccc12	12.8173993764172	-0.35448790627362	12.8173993764172	0.19565612664819	0.500463064756921	325.323	314.235	325.073893212	118	0	0.256605637510098	-0.320805016738653	0.320805016738653	0.256605637510098	0.68	1.44	2.32	16.1452748805112	9.88900042288976	2.23737344938403	-2.13437504458526	2.31224994375129	-2.17345147741117	6.28513132654047	0.099505689597712	2.04515991824764	1342.36797807821	17.1290275541379	12.9982475632879	12.9982475632879	12.1478670455408	7.9217735124543	7.9217735124543	6.13590153788801	6.13590153788801	4.78807092506948	4.78807092506948	3.65540526413568	3.65540526413568	-3.53	913443.071071689	13.8678724903113	4.73787214645997	1.78940489751072	140.944945267653	4.98397852094721	0	11.5664898927299	0	5.55926689505201	0	14.3836115522155	0	0	0	42.4645694792313	28.990855711059	21.8993514123236	10.9029249320811	9.58907436814364	44.0143116826701	0	4.98397852094721	0	0	0	82.1636838238785	0	0	5.55926689505201	0	0	0	16.5504684136771	0	0	20.7159773515376	65.4775139454325	0	32.4478217899402	0	67	0	14.3836115522155	0	33.6388839856407	5.3862242144648	21.6753733610106	12.1520402136678	12.1327341369232	36.3982024107697	4.98397852094721	0	0	0	40.162553435388	3.78217886537331	0.860905454774503	-0.569122608792522	15.1172734859937	2.47954470059629	0	0	0	25	1	4	1	0	1	3	1	4	3	1	4	0	0	0	0	5	3.7697	97.3817	4.3767507096021
CHEMBL4082819	O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2cc(Cl)ccc21	12.4419274376417	-0.404567901234567	12.4419274376417	0.169537037037037	0.648047319746154	309.708	301.644	309.019270796	106	0	0.256589402511702	-0.321318417489812	0.321318417489812	0.256589402511702	0.863636363636364	1.59090909090909	2.40909090909091	35.4956914603366	9.89334060487714	2.23457279926898	-2.12643604781851	2.29166113422102	-2.17259557897829	6.31698656856626	0.099505679818302	2.26652702858835	1092.43642208475	15.4303569413886	11.1441612287282	11.9000901747467	10.5585506480638	6.61075574895891	6.98872022196814	5.11654834803351	5.5529841285055	3.85033111377538	4.08542821656312	2.88828163882558	3.06038466277845	-2.72	138492.517489565	12.9786356120407	4.38537276134944	1.67564255562275	128.5665469628	4.98397852094721	0	11.5664898927299	0	5.55926689505201	0	14.3836115522155	0	0	0	23.7336740271557	35.7373656335174	21.5357605116001	10.9029249320811	9.58907436814364	44.842803143973	0	4.98397852094721	0	0	0	68.987215932235	0	0	5.55926689505201	0	0	11.6009398902325	16.5504684136771	0	0	20.7159773515376	47.2784127400476	5.02263331374133	21.6753733610106	0	67	5.55926689505201	14.3836115522155	0	28.0796170905887	15.9255582458224	5.3862242144648	12.1520402136678	30.331835342308	0	4.98397852094721	11.6009398902325	0	5.94989450336642	39.2734840108117	2.1591561686403	0.620423367906835	-0.605447600851039	8.4486044973545	2.43166283054901	0	0	0	22	1	4	1	0	1	2	1	3	3	1	5	0	0	0	0	4	3.2699	84.8857	5.39794000867204
CHEMBL4066281	O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2cc(F)ccc21	13.3250655358817	-0.512592592592592	13.3250655358817	0.108773148148148	0.648010915145998	293.253	285.189	293.048821336	106	0	0.256590198097061	-0.321265454128879	0.321265454128879	0.256590198097061	0.863636363636364	1.59090909090909	2.40909090909091	19.1421443427912	9.8931896346779	2.23495579521108	-2.12555540472669	2.2838951546626	-2.17308422393543	6.27743863094412	0.099505676600627	2.26652702858835	1092.43642208475	15.4303569413886	11.1441612287282	11.1441612287282	10.5585506480638	6.61075574895891	6.61075574895891	5.11654834803351	5.11654834803351	3.85033111377538	3.85033111377538	2.88828163882558	2.88828163882558	-3.08	138492.517489565	12.644918749001	4.20717185673292	1.59080562486794	122.428816138844	4.98397852094721	5.8172208410459	11.5664898927299	0	5.55926689505201	0	14.3836115522155	4.39041504767482	0	0	6.06636706846161	41.803732701979	16.5131271978588	10.9029249320811	13.9794894158185	33.2418632537405	0	4.98397852094721	0	0	0	69.7818034595395	0	0	5.55926689505201	4.39041504767482	0	0	16.5504684136771	0	5.8172208410459	20.7159773515376	47.2784127400476	0	21.6753733610106	0	67	11.3764877360979	18.7740265998903	0	28.0796170905887	16.2891491465459	0	30.3511414190526	12.1327341369232	0	4.98397852094721	0	13.3250655358817	0	38.9675349094081	1.30727796674225	0.160568258167466	-1.15563681027967	7.20122244268078	2.360634364066	0	0	0	22	1	4	1	0	1	2	1	3	3	1	5	0	0	0	0	4	2.7556	79.8337	5.39794000867204
CHEMBL4067408	O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccc(Cl)cc21	12.42565287226	-0.390627362055933	12.42565287226	0.160301398337113	0.648047319746154	309.708	301.644	309.019270796	106	0	0.256588618607384	-0.321370565981741	0.321370565981741	0.256588618607384	0.863636363636364	1.63636363636364	2.45454545454545	35.4956914601109	9.89330884164334	2.23486965525819	-2.12677471740392	2.29431817666412	-2.17256948770361	6.32102327286531	0.099505679632937	2.28501213586555	1092.43642208475	15.4303569413886	11.1441612287282	11.9000901747467	10.5585506480638	6.61075574895891	6.98872022196814	5.11654834803351	5.5529841285055	3.85033111377538	4.08542821656312	2.88183578305978	3.05393880701265	-2.72	140010.826688169	12.9786356120407	4.38537276134944	1.67564255562275	128.5665469628	4.98397852094721	0	11.5664898927299	0	5.55926689505201	0	14.3836115522155	0	0	0	17.6673069586941	41.803732701979	27.0524612292164	5.3862242144648	9.58907436814364	44.842803143973	0	4.98397852094721	0	0	0	68.987215932235	0	0	5.55926689505201	0	0	11.6009398902325	16.5504684136771	0	0	20.7159773515376	47.2784127400476	5.02263331374133	21.6753733610106	0	67	5.55926689505201	14.3836115522155	0	28.0796170905887	15.9255582458224	5.3862242144648	12.1520402136678	30.331835342308	0	4.98397852094721	11.6009398902325	0	6.02983759553204	39.2830659835951	2.10369178844377	0.657502834467121	-0.616510106100053	8.39526775216259	2.42492192967722	0	0	0	22	1	4	1	0	1	2	1	3	3	1	5	0	0	0	0	4	3.2699	84.8857	6.52287874528034
CHEMBL4094844	O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccc(F)cc21	13.518640138154	-0.469992441421012	13.518640138154	0.080936318972034	0.648010915145998	293.253	285.189	293.048821336	106	0	0.25658863806012	-0.321368811987181	0.321368811987181	0.25658863806012	0.863636363636364	1.63636363636364	2.45454545454545	19.1421440504827	9.89309514575974	2.23534581613745	-2.12573532275018	2.28492057085923	-2.17301543306164	6.27746095992504	0.099505672490452	2.28501213586555	1092.43642208475	15.4303569413886	11.1441612287282	11.1441612287282	10.5585506480638	6.61075574895891	6.61075574895891	5.11654834803351	5.11654834803351	3.85033111377538	3.85033111377538	2.88183578305978	2.88183578305978	-3.08	140010.826688169	12.644918749001	4.20717185673292	1.59080562486794	122.428816138844	4.98397852094721	5.8172208410459	11.5664898927299	0	5.55926689505201	0	14.3836115522155	4.39041504767482	0	0	6.06636706846161	41.803732701979	22.029827915475	5.3862242144648	13.9794894158185	33.2418632537405	0	4.98397852094721	0	0	0	69.7818034595395	0	0	5.55926689505201	4.39041504767482	0	0	16.5504684136771	0	5.8172208410459	20.7159773515376	47.2784127400476	0	21.6753733610106	0	67	17.1597326824628	18.7740265998903	0	22.2963721442237	16.2891491465459	6.07602010683388	30.3414883806803	6.06636706846161	0	4.98397852094721	0	13.518640138154	0	39.0273775405224	1.06847411186697	0.282453231292518	-1.1689253170404	7.10062489501974	2.33802206685143	0	0	0	22	1	4	1	0	1	2	1	3	3	1	5	0	0	0	0	4	2.7556	79.8337	5.52287874528034
CHEMBL4105005	O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccccc21	12.3737112622827	-0.349999999999999	12.3737112622827	0.200928760393046	0.641181275872466	275.263	266.191	275.058243148	100	0	0.256588599035369	-0.321372337295328	0.321372337295328	0.256588599035369	0.761904761904762	1.52380952380952	2.38095238095238	16.1452604568552	9.89341710042646	2.23310252741564	-2.12422878976471	2.27933632811085	-2.17229140177273	6.27738277882445	0.099505679633081	2.29929044322031	1041.00907753605	14.5601134533856	10.8435470249086	10.8435470249086	10.1647037979465	6.51108990993134	6.51108990993134	4.97222640329319	4.97222640329319	3.79578115106016	3.79578115106016	2.86051002160897	2.86051002160897	-3.01	98816.171763605	11.7867220943479	3.99140388101109	1.52767288764814	118.263280735918	4.98397852094721	0	11.5664898927299	0	5.55926689505201	0	14.3836115522155	0	0	0	24.2654682738464	29.6709985650558	22.029827915475	5.3862242144648	9.58907436814364	33.2418632537405	0	4.98397852094721	0	0	0	70.0309496869552	0	0	5.55926689505201	0	0	0	16.5504684136771	0	0	20.7159773515376	53.3447798085093	0	21.6753733610106	0	67	0	14.3836115522155	0	33.6388839856407	10.9029249320811	5.3862242144648	12.1520402136678	12.1327341369232	24.2654682738464	4.98397852094721	0	0	0	39.18866638322	1.82236300075586	0.847093726379442	-0.560148389602754	10.7392526979928	2.46277258125472	0	0	0	21	1	4	1	0	1	2	1	3	3	1	4	0	0	0	0	4	2.6165	79.8757	6.04575749056068
CHEMBL4093222	O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2c3ccccc3ccc12	12.7062882653061	-0.604487906273619	12.7062882653061	0.13315612664819	0.361321439879574	326.307	316.227	326.0579088	118	0	0.344490608657216	-0.42156735811934	0.42156735811934	0.344490608657216	0.68	1.44	2.32	16.3927285816719	9.89327476545915	2.2455933232302	-2.1260620846705	2.32368840003829	-2.15576339315157	6.28281231934196	0.099497976440211	2.04515991824764	1339.12286558037	17.1290275541379	12.9064958537517	12.9064958537517	12.1478670455408	7.83002180291816	7.83002180291816	6.02542108906924	6.02542108906924	4.67193737248439	4.67193737248439	3.53367446879545	3.53367446879545	-3.53	913443.071071689	13.8678724903113	4.73787214645997	1.78940489751072	140.530114110716	4.41715093705335	5.58302014164224	11.5664898927299	0	0	5.62558631907799	9.58907436814364	4.79453718407182	0	0	36.3982024107697	29.6709985650558	27.2855756267884	5.3862242144648	14.006225305197	44.0806311066961	0	0	0	0	0	82.2300032479044	0	0	5.62558631907799	0	0	0	11.5664898927299	0	0	20.7159773515376	69.8946648824858	0	32.5141412139662	0	64.35	5.62558631907799	14.3836115522155	0	28.0796170905887	10.969244356107	16.1586726433944	12.1520402136678	12.1327341369232	36.3982024107697	0	4.41715093705335	5.59469293272865	0	37.0852131103691	3.32384553203998	0.258405454774504	-0.636900386570299	14.7767179304382	2.4313587595532	0	0	0	25	0	4	1	0	1	3	1	4	4	0	4	0	0	0	0	5	4.0346	95.297	4.1249387366083
CHEMBL4097725	O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(Cl)ccc21	12.3308163265306	-0.654567901234567	12.3308163265306	0.107037037037037	0.470424884782326	310.692	303.636	310.003286384	106	0	0.344470091880693	-0.422181076284861	0.422181076284861	0.344470091880693	0.863636363636364	1.59090909090909	2.40909090909091	35.4956914668363	9.89686319161576	2.24227563103906	-2.11917876777215	2.30135464066202	-2.15527140265505	6.31584139684749	0.099497920095601	2.26652702858835	1089.19130958692	15.4303569413886	11.0524095191921	11.8083384652105	10.5585506480638	6.51900403942278	6.896968512432	5.00251938949913	5.43895516997111	3.74389227002451	3.97898937281225	2.77891161381961	2.94100370553221	-2.72	138492.517489565	12.9786356120407	4.38537276134944	1.67564255562275	128.151715805862	4.41715093705335	5.58302014164224	11.5664898927299	0	0	5.62558631907799	9.58907436814364	4.79453718407182	0	0	17.6673069586941	30.3511414190526	32.9883517945265	5.3862242144648	14.006225305197	44.909122567999	0	0	0	0	0	69.0535353562609	0	0	5.62558631907799	0	0	11.6009398902325	11.5664898927299	0	0	20.7159773515376	51.695563677101	5.02263331374133	21.7416927850366	0	64.35	5.62558631907799	14.3836115522155	0	28.0796170905887	21.3781018843132	0	12.1520402136678	30.331835342308	0	0	16.0180908272859	5.2777947845805	5.90989450336642	36.3827640561632	1.81193394641807	0.017923367906835	-0.673225378628816	8.16721560846561	2.38347688950593	0	0	0	22	0	4	1	0	1	2	1	3	4	0	5	0	0	0	0	4	3.5348	82.801	5.35654732351381
CHEMBL4060132	O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(F)ccc21	13.2850655358817	-0.762592592592592	13.2850655358817	0.046273148148149	0.472013676392437	294.237	287.181	294.032836924	106	0	0.344470921841588	-0.422125672858605	0.422125672858605	0.344470921841588	0.863636363636364	1.59090909090909	2.40909090909091	19.1421456767736	9.89673471615345	2.24272182751068	-2.11840346892482	2.29310832329607	-2.15557782107166	6.27607465047014	0.099497905114441	2.26652702858835	1089.19130958692	15.4303569413886	11.0524095191921	11.0524095191921	10.5585506480638	6.51900403942278	6.51900403942278	5.00251938949913	5.00251938949913	3.74389227002451	3.74389227002451	2.77891161381961	2.77891161381961	-3.08	138492.517489565	12.644918749001	4.20717185673292	1.59080562486794	122.013984981907	4.41715093705335	11.4002409826881	11.5664898927299	0	0	5.62558631907799	9.58907436814364	9.18495223174664	0	0	6.06636706846161	30.3511414190526	27.9657184807852	5.3862242144648	18.3966403528718	33.3081826777665	0	0	0	0	0	69.8481228835655	0	0	5.62558631907799	4.39041504767482	0	0	11.5664898927299	0	5.8172208410459	20.7159773515376	51.695563677101	0	21.7416927850366	0	64.35	17.2260521064888	18.7740265998903	0	27.879392285866	10.7724484289296	12.1423871752955	24.2751213122187	6.06636706846161	0	0	4.41715093705335	18.4073047649067	0	36.2323705103151	1.02255574452003	-0.441931741832534	-1.28591458805744	6.91983355379189	2.31244842302292	0	0	0	22	0	4	1	0	1	2	1	3	4	0	5	0	0	0	0	4	3.0205	77.749	4.44369749923271
CHEMBL4086414	O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(O)ccc21	12.2922675736961	-0.707037037037036	12.2922675736961	0.025789346602838	0.508240385256289	292.246	284.182	292.037173356	106	0	0.344471458162112	-0.507821995107348	0.507821995107348	0.344471458162112	0.863636363636364	1.59090909090909	2.40909090909091	16.3930638039984	9.89662589873402	2.2425481310656	-2.11911838971671	2.30349606462598	-2.15518075371603	6.27630132754767	0.099497910270368	2.26652702858835	1085.58166911248	15.4303569413886	11.1216586416828	11.1216586416828	10.5585506480638	6.55362860066814	6.55362860066814	5.0425003890103	5.0425003890103	3.76542904031742	3.76542904031742	2.79376054264143	2.79376054264143	-3.21	138492.517489565	12.5246101265764	4.14351087347805	1.56071330999755	122.642683331177	9.52367833189405	11.3325319749261	11.5664898927299	0	0	5.62558631907799	9.58907436814364	4.79453718407182	0	0	6.06636706846161	30.3511414190526	27.9657184807852	5.3862242144648	19.1127527000377	33.3081826777665	0	0	0	0	0	64.0309020425196	0	5.74951183328391	5.62558631907799	0	5.74951183328391	0	16.6730172875706	0	0	20.7159773515376	51.695563677101	0	21.7416927850366	0	84.58	11.4088312654429	19.4901389470562	0	33.6289041191499	10.7724484289296	6.07602010683388	24.2751213122187	12.1327341369232	0	0	4.41715093705335	5.20223922902494	0	36.3097157624656	10.6910480600515	-0.205434828252287	-0.741223230032752	7.56134432476694	2.34897734864275	0	0	0	22	1	5	1	0	1	2	1	3	5	1	5	0	0	0	0	4	2.587	79.4558	4.56863623584101
CHEMBL4075821	O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccc(Cl)cc21	12.3145417611489	-0.640627362055933	12.3145417611489	0.097801398337113	0.470424884782326	310.692	303.636	310.003286384	106	0	0.344469273851432	-0.422235634436074	0.422235634436074	0.344469273851432	0.863636363636364	1.63636363636364	2.45454545454545	35.4956914661817	9.8968311127877	2.24254269177105	-2.11954938067696	2.30356294283535	-2.15528109164124	6.32006985273584	0.099497919520959	2.28501213586555	1089.19130958692	15.4303569413886	11.0524095191921	11.8083384652105	10.5585506480638	6.51900403942278	6.896968512432	5.00251938949913	5.43895516997111	3.74184353698498	3.97694063977272	2.77747122417393	2.9495742481268	-2.72	140010.826688169	12.9786356120407	4.38537276134944	1.67564255562275	128.151715805862	4.41715093705335	5.58302014164224	11.5664898927299	0	0	5.62558631907799	9.58907436814364	4.79453718407182	0	0	17.6673069586941	36.4175084875142	26.9219847260649	5.3862242144648	14.006225305197	44.909122567999	0	0	0	0	0	69.0535353562609	0	0	5.62558631907799	0	0	11.6009398902325	11.5664898927299	0	0	20.7159773515376	51.695563677101	5.02263331374133	21.7416927850366	0	64.35	5.62558631907799	14.3836115522155	0	28.0796170905887	21.3781018843132	0	12.1520402136678	30.331835342308	0	0	16.0180908272859	5.27776392038297	6.00205981775426	36.3801546709219	1.77896956622155	0.055002834467121	-0.68428788387783	8.0913788632737	2.37673598863414	0	0	0	22	0	4	1	0	1	2	1	3	4	0	5	0	0	0	0	4	3.5348	82.801	4.72124639904717
CHEMBL4085485	O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccc(F)cc21	13.4908623603762	-0.719992441421012	13.4908623603762	0.012314814814815	0.472013676392437	294.237	287.181	294.032836924	106	0	0.344469293900419	-0.422233809605548	0.422233809605548	0.344469293900419	0.863636363636364	1.63636363636364	2.45454545454545	19.1421445490796	9.89663921790931	2.24307295305421	-2.1186046534707	2.29398020062182	-2.15560434885784	6.27609708194941	0.099497905965487	2.28501213586555	1089.19130958692	15.4303569413886	11.0524095191921	11.0524095191921	10.5585506480638	6.51900403942278	6.51900403942278	5.00251938949913	5.00251938949913	3.74184353698498	3.74184353698498	2.77747122417393	2.77747122417393	-3.08	140010.826688169	12.644918749001	4.20717185673292	1.59080562486794	122.013984981907	4.41715093705335	11.4002409826881	11.5664898927299	0	0	5.62558631907799	9.58907436814364	9.18495223174664	0	0	6.06636706846161	36.4175084875142	21.8993514123236	5.3862242144648	18.3966403528718	33.3081826777665	0	0	0	0	0	69.8481228835655	0	0	5.62558631907799	4.39041504767482	0	0	11.5664898927299	0	5.8172208410459	20.7159773515376	51.695563677101	0	21.7416927850366	0	64.35	17.2260521064888	18.7740265998903	0	27.879392285866	10.7724484289296	6.07602010683388	36.4078554491419	0	0	0	4.41715093705335	18.6606015894012	0	36.2324909192072	0.783751889644747	-0.320046768707481	-1.27670309481817	6.79673600613085	2.28983612580835	0	0	0	22	0	4	1	0	1	2	1	3	4	0	5	0	0	0	0	4	3.0205	77.749	4.36653154442041
CHEMBL4098262	O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccccc21	12.2626001511716	-0.6	12.2626001511716	0.138428760393046	0.467547046622408	276.247	268.183	276.042258736	100	0	0.344469253679509	-0.422237477258159	0.422237477258159	0.344469253679509	0.761904761904762	1.52380952380952	2.38095238095238	16.392487242234	9.89692824676193	2.24059250076947	-2.11721446676891	2.28817731488496	-2.15508098068627	6.27602306166429	0.099497919478872	2.29929044322031	1037.76396503821	14.5601134533856	10.7517953153725	10.7517953153725	10.1647037979465	6.4193382003952	6.4193382003952	4.85819744475881	4.85819744475881	3.68729357426975	3.68729357426975	2.75393825963148	2.75393825963148	-3.01	98816.171763605	11.7867220943479	3.99140388101109	1.52767288764814	117.848449578981	4.41715093705335	5.58302014164224	11.5664898927299	0	0	5.62558631907799	9.58907436814364	4.79453718407182	0	0	24.2654682738464	24.284774350591	21.8993514123236	5.3862242144648	14.006225305197	33.3081826777665	0	0	0	0	0	70.0972691109812	0	0	5.62558631907799	0	0	0	11.5664898927299	0	0	20.7159773515376	57.7619307455626	0	21.7416927850366	0	64.35	5.62558631907799	14.3836115522155	0	28.0796170905887	10.969244356107	5.3862242144648	12.1520402136678	24.2654682738464	12.1327341369232	0	4.41715093705335	5.28140589569161	0	36.2543353174603	1.53764077853364	0.244593726379442	-0.627926167380531	10.3953638091039	2.41458664021164	0	0	0	21	0	4	1	0	1	2	1	3	4	0	4	0	0	0	0	4	2.8814	77.791	4.49485002168009
CHEMBL451510	O=C1C=CC[C@@H](c2ccc3ccccc3c2)O1	11.2013550327538	-0.255177206685143	11.2013550327538	0.141568405139834	0.693935482310244	224.259	212.163	224.083729624	84	0	0.3305455046847	-0.454005362414692	0.454005362414692	0.3305455046847	1.05882352941176	1.88235294117647	2.70588235294118	16.5434500448	10.0050162220557	2.17386056820707	-2.18843067298276	2.27274187566649	-2.12094081985831	5.84296726640907	-0.143922272017902	2.00355360215915	598.648238546997	11.6649259390002	9.29710605401053	9.29710605401053	8.32649984049492	5.68651487521228	5.68651487521228	4.17018786942745	4.17018786942745	3.00781253420954	3.00781253420954	2.12766420241036	2.12766420241036	-2.09	13139.6940009389	10.0889202306293	4.05527641908236	1.93774687229959	99.5174113670524	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4742225176035	22.4022669890882	12.4968417297599	0	9.53140013787187	16.7417537168814	0	0	0	12.5247880106743	0	60.180061184596	0	0	0	0	0	0	5.96930528795185	9.53140013787187	0	18.0882395023713	54.616609692899	0	10.7724484289296	0	26.3	0	4.79453718407182	0	12.0732716757002	0	11.984273114623	16.8484685357635	0	24.2751213122187	24.2654682738464	4.73686295380005	5.29554161942555	0	11.2013550327538	2.37919453892668	1.05685185185185	-0.255177206685143	14.3593205677333	3.96291359599395	0	0	0.133333333333333	17	0	2	0	1	1	2	0	2	2	0	2	1	0	0	0	3	3.384	66.538	4.92081875395238
CHEMBL464443	O=C1C=CC[C@H](/C=C/c2ccccc2)O1	10.9418836608718	-0.260220668514319	10.9418836608718	0.12249433106576	0.68569551215351	200.237	188.141	200.083729624	76	0	0.33052455870335	-0.454637851115678	0.454637851115678	0.33052455870335	1.26666666666667	2.06666666666667	2.8	16.5429218191164	10.1218291839049	2.11326298891054	-2.13875688476683	2.1058560343506	-2.16650326960921	5.82590430170332	-0.141198284901747	2.002816105411	390.256796895143	10.5102254006209	8.29710605401053	8.29710605401053	7.34333659290053	4.94848100349969	4.94848100349969	3.38320996085394	3.38320996085394	2.19275089440677	2.19275089440677	1.43541769897158	1.43541769897158	-1.83	3766.30421627428	9.71465162167829	4.59925055936882	2.80860566853255	88.8760280319261	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	42.4838755559758	11.6394715985309	12.4968417297599	0	9.53140013787187	12.0453253947857	0	0	0	12.5247880106743	0	54.1233471545067	0	0	0	0	0	0	12.0732716757002	9.53140013787187	0	11.984273114623	48.5598956628097	0	6.07602010683388	0	26.3	0	4.79453718407182	0	12.0732716757002	0	11.984273114623	6.07602010683388	0	48.5598956628097	0	4.73686295380005	5.09549532312925	0	10.9418836608718	0	1.11398337112623	-0.260220668514319	9.95198354959268	7.82354143046107	0	0	0.153846153846154	15	0	2	0	1	1	1	0	1	2	0	2	2	0	0	0	2	2.5715	59.113	5.39794000867204
CHEMBL482372	O=C1C=CC[C@H](c2cccc(Oc3ccccc3)c2)O1	11.2824628810176	-0.295712219945625	11.2824628810176	0.229793188880491	0.786906956414601	266.296	252.184	266.094294308	100	0	0.330545519487224	-0.457371477404308	0.457371477404308	0.330545519487224	1	1.8	2.6	16.543805496221	10.045149521373	2.17894951637951	-2.191078597472	2.29084005673845	-2.12176647669016	5.82453850806156	-0.14393593271344	1.7925706642914	631.693193154253	13.7862462825598	10.8600548828537	10.8600548828537	9.80966308808932	6.51142983234281	6.51142983234281	4.55120437310457	4.55120437310457	3.07129025546148	3.07129025546148	2.12252247192405	2.12252247192405	-2.55	57874.5923102991	12.4821105464542	5.61269595949128	2.88318117530348	117.006386270888	9.4737259076001	17.6029900543161	0	0	0	5.96930528795185	0	4.79453718407182	0	0	36.4078554491419	29.8289197655434	12.4968417297599	0	14.2682630916719	5.96930528795185	0	0	0	12.5247880106743	0	72.3127953215193	0	11.4990236665678	4.73686295380005	0	11.4990236665678	0	5.96930528795185	9.53140013787187	0	18.0882395023713	66.7493438298223	0	0	0	35.53	0	4.79453718407182	0	12.0732716757002	6.42082162292601	17.0624751582648	6.07602010683388	0	60.6733237229884	0	9.4737259076001	11.0744468065004	0	11.2824628810176	0	0.940862150415722	1.22233110540921	17.2210227862699	3.75887427038717	0	0	0.117647058823529	20	0	3	0	1	1	2	0	2	3	0	3	3	0	0	0	3	4.0231	75.548	4.95860731484178
CHEMBL480596	O=C1C=CC[C@H](c2cccc3ccccc23)O1	11.2738433799446	-0.255385015117158	11.2738433799446	0.154074074074074	0.693935482310244	224.259	212.163	224.083729624	84	0	0.330545855954791	-0.453982076808098	0.453982076808098	0.330545855954791	1.05882352941176	1.88235294117647	2.76470588235294	16.5434741248663	9.97544145058696	2.19039102920109	-2.20053221006469	2.30405801156488	-2.12505360157955	5.87236453591893	-0.143853233423668	2.10994792360393	593.398238546997	11.6649259390002	9.29710605401053	9.29710605401053	8.34333659290053	5.69249793935598	5.69249793935598	4.13197552645473	4.13197552645473	3.03274734426209	3.03274734426209	2.23714814032408	2.23714814032408	-2.09	13316.4681562832	10.0889202306293	4.05527641908236	1.82177563072904	99.5174113670524	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	0	4.79453718407182	0	0	48.5405895860652	10.7724484289296	18.0602932214569	0	9.53140013787187	16.7417537168814	0	0	0	12.5247880106743	0	60.180061184596	0	0	0	0	0	0	5.96930528795185	9.53140013787187	0	18.0882395023713	54.616609692899	0	10.7724484289296	0	26.3	0	4.79453718407182	0	12.0732716757002	0	17.3704973290878	11.4622443212987	0	30.3414883806803	18.1991012053848	4.73686295380005	5.35473261526833	0	11.2738433799446	2.33213151927438	1.08407407407407	-0.255385015117158	14.2539121945074	3.95669123204838	0	0	0.133333333333333	17	0	2	0	1	1	2	0	2	2	0	2	1	0	0	0	3	3.384	66.538	6.09691001300806
CHEMBL480791	O=C1C=CC[C@H](c2ccnc3ccccc23)O1	11.2582183799446	-0.275793178382464	11.2582183799446	0.194074074074074	0.700378392737092	225.247	214.159	225.078978592	84	0	0.330545870350825	-0.453980056245312	0.453980056245312	0.330545870350825	1.23529411764706	2.11764705882353	3	16.5434812241957	10.00504311189	2.19429801875573	-2.19723371899585	2.29513772966404	-2.12715622159489	5.85103013049504	-0.143855922782681	2.10994792360393	598.698628572319	11.6649259390002	9.16696938032087	9.16696938032087	8.34333659290053	5.55229515892498	5.55229515892498	3.98092802321625	3.98092802321625	2.89215525579802	2.89215525579802	2.10465948088446	2.10465948088446	-2.16	13316.4681562832	10.023557980377	4.01470496824467	1.79900842827068	98.7370593479989	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	4.98397852094721	4.79453718407182	0	0	24.2751213122187	12.1327341369232	29.6433610075348	5.51670071761626	9.53140013787187	16.8722302200329	0	4.98397852094721	0	12.5247880106743	0	54.2441706192859	0	0	0	0	0	0	10.9532838088991	9.53140013787187	0	18.0882395023713	48.6807191275889	0	10.9029249320811	0	39.19	0	4.79453718407182	0	12.0732716757002	0	22.8871980467041	6.07602010683388	6.19684357161308	36.4078554491419	4.98397852094721	4.73686295380005	5.32695483749055	0	15.5554439090451	1.04453703703704	1.9480574452003	-0.275793178382464	9.79412714159738	5.60667280801209	0	0	0.142857142857143	17	0	3	0	1	1	1	1	2	3	0	3	1	0	0	0	3	2.779	64.333	5.00877392430751
CHEMBL480595	O=C1C=CC[C@H](c2cnc3ccccc3c2)O1	11.1809468694885	-0.282954984462921	11.1809468694885	0.204068405139834	0.700378392737092	225.247	214.159	225.078978592	84	0	0.33054641542416	-0.453945161544562	0.453945161544562	0.33054641542416	1.29411764705882	2.17647058823529	3.05882352941176	16.543474061164	10.0456464697368	2.17939371623435	-2.18374068332953	2.26110808261288	-2.1242894962667	5.8303093087214	-0.143932603547246	2.00355360215915	603.948628572319	11.6649259390002	9.16696938032087	9.16696938032087	8.32649984049492	5.54631209478127	5.54631209478127	4.02495203562577	4.02495203562577	2.84592030816358	2.84592030816358	1.98373128416487	1.98373128416487	-2.16	13139.6940009389	10.023557980377	4.01470496824467	1.91378601550466	98.7370593479989	4.73686295380005	6.1039663877483	0	0	0	5.96930528795185	4.98397852094721	4.79453718407182	0	0	24.2751213122187	12.1327341369232	29.6433610075348	5.51670071761626	9.53140013787187	16.8722302200329	0	4.98397852094721	0	12.5247880106743	0	54.2441706192859	0	0	0	0	0	0	10.9532838088991	9.53140013787187	0	18.0882395023713	48.6807191275889	0	10.9029249320811	0	39.19	0	4.79453718407182	0	12.0732716757002	6.42082162292601	16.4663764237781	6.07602010683388	6.19684357161308	36.4078554491419	4.98397852094721	4.73686295380005	5.25554161942555	0	15.5469446019148	1.06537226001512	1.89845190854119	-0.282954984462921	9.92719471739313	5.58944987717309	0	0	0.142857142857143	17	0	3	0	1	1	1	1	2	3	0	3	1	0	0	0	3	2.779	64.333	5.60205999132796
CHEMBL2041923	O=C1CC(c2c(-c3ccc[nH]3)[nH]c3ccccc23)C(=O)N1	12.0925656651549	-0.438009259259259	12.0925656651549	0.20276738473167	0.62931469965074	279.299	266.195	279.100776656	104	0	0.234221450088732	-0.359991894610374	0.359991894610374	0.234221450088732	1.04761904761905	1.9047619047619	2.61904761904762	16.1734344292799	9.93225614525114	2.35253389383629	-2.07868204229142	2.37621047550101	-2.2102192530834	6.08887695837652	-0.124632217146392	1.99088992305332	845.669407366841	14.396976746569	11.1424055156313	11.1424055156313	10.2371834430179	6.81876744575655	6.81876744575655	5.21219214984729	5.21219214984729	3.93062268271167	3.93062268271167	3.01066705135525	3.01066705135525	-2.82	147093.057316568	11.961572759592	4.34318285776751	1.77848755076703	119.915326387078	9.96795704189442	0	0	11.814359458703	0	0	14.90586297215	0	0	0	18.1991012053848	23.7625526970818	23.5205901266201	17.3057620358583	9.58907436814364	22.7172843907841	0	15.2847456459007	0	12.3387276690874	0	48.1584974740797	0	11.3878559896969	5.31678860400633	0	0	0	21.7823165005974	9.58907436814364	0	17.9021791607844	42.5950459823827	0	22.290780921778	0	77.75	5.91790604616139	9.58907436814364	0	18.235181081629	0	27.854232413475	0	0	42.5950459823827	15.2847456459007	0	0	0	30.1483116024187	3.37367937452759	3.62967403628118	-0.87756849962207	11.6853461199295	2.0405573664651	0	0	0.125	21	3	5	0	1	1	1	2	3	2	3	5	2	0	1	1	4	2.2931	78.5931	5.04575749056068
CHEMBL4649626	O=C1CC(c2ccccc2)Cc2nc3c(Br)cc(Br)cc3cc21	12.6193497260015	0.185741685563114	12.6193497260015	0.185741685563114	0.497132786875687	431.127	418.023	428.936388236	114	0	0.164851020256274	-0.294098099380722	0.294098099380722	0.164851020256274	1	1.78260869565217	2.56521739130435	79.9197637572994	9.81173572573447	2.27492041725553	-2.23517250401335	2.3510179766897	-2.19758322032102	9.10856390658648	0.096316886931107	1.83681171036063	921.550972694472	15.9743270157587	12.221756817062	15.3937498952914	11.1141935407296	7.48431512054204	9.07031165965674	5.8809876523794	7.65100008034561	4.35809122651173	5.42041724417183	3.24510459872448	4.59204598572546	-1.52	249276.749819782	15.0338895296681	5.83980301631271	2.74470196729464	150.740364453626	0	0	5.78324494636494	0	0	0	9.77851570501903	0	0	0	46.2617792402574	52.0312242641186	26.3159363607526	11.2106287124647	4.79453718407182	48.5460576743447	0	4.98397852094721	0	18.7595492920134	0	74.2972065576002	0	0	0	0	0	31.8598877958987	10.7672234673121	6.42082162292601	0	33.9540958314017	57.4763755793577	0	10.9029249320811	0	29.96	0	4.79453718407182	0	11.7011509925263	6.42082162292601	37.5265650732174	5.563451491697	0	36.3982024107697	43.9926219328219	4.98397852094721	1.91944820855084	7.0651125701689	17.4133604969766	0.982880658436214	3.80281209320148	0.403680450575292	16.2153806685382	1.3639915202192	0	0	0.157894736842105	23	0	2	1	0	1	2	1	3	2	0	4	1	0	0	0	4	5.6725	98.9775	7.1765257708297
CHEMBL4643080	O=C1CC(c2ccccc2)Cc2nc3ccc(Br)cc3cc21	12.5461407549131	0.19859126984127	12.5461407549131	0.19859126984127	0.622890260326352	352.231	338.119	351.025876168	108	0	0.164851008355735	-0.294098099428443	0.294098099428443	0.164851008355735	1	1.81818181818182	2.63636363636364	79.9187311536648	9.81175934048039	2.27102857796728	-2.23304802042199	2.33178734518264	-2.19673314214716	9.10302218025867	0.096317304683977	1.80294541788287	873.242508245489	15.1040835277556	11.9211426132424	13.5071391523571	10.7035099382067	7.37866621737076	8.17166448692811	5.75867940104362	6.67435492983531	4.29865689844865	4.79190853716569	3.18447959265638	3.56327179027446	-2	173129.373601233	13.648393194707	5.32525951557093	2.35491172476234	136.872816847985	0	0	5.78324494636494	0	0	0	9.77851570501903	0	0	0	46.2617792402574	42.1676474346308	21.8432168449202	11.2106287124647	4.79453718407182	32.6161137763953	0	4.98397852094721	0	18.7595492920134	0	75.8908541102294	0	0	0	0	0	15.9299438979493	10.7672234673121	6.42082162292601	0	33.9540958314017	59.0700231319869	0	10.9029249320811	0	29.96	0	4.79453718407182	0	11.7011509925263	6.42082162292601	33.0538455573849	5.563451491697	0	42.4645694792313	28.0626780348726	4.98397852094721	1.00663935661501	3.47101302786116	17.2874894888511	1.01355195473251	3.88923275174267	0.436182340220039	18.2477821419579	1.39810893801965	0	0	0.157894736842105	22	0	2	1	0	1	2	1	3	2	0	3	1	0	0	0	4	4.91	91.2775	6.59516628338006
CHEMBL4646758	O=C1CC(c2ccccc2)Cc2nc3ccc(Cl)cc3cc21	12.524873393802	0.170813492063492	12.524873393802	0.170813492063492	0.646058004691783	307.78	293.668	307.076391748	108	0	0.164851010047977	-0.294098099421649	0.294098099421649	0.164851010047977	1	1.81818181818182	2.63636363636364	35.49569144266	9.81173879378759	2.2711123807143	-2.23296042701168	2.33146401568342	-2.19670947102513	6.30862489112213	0.096317245898848	1.80294541788287	873.242508245489	15.1040835277556	11.9211426132424	12.6770715592609	10.7035099382067	7.37866621737076	7.75663069037999	5.75867940104362	6.1951151815156	4.29865689844865	4.53375400123639	3.18447959265638	3.36502222288512	-2.19	173129.373601233	13.471361674631	5.21946864452351	2.29679410112222	133.308535469225	0	0	5.78324494636494	0	0	0	9.77851570501903	0	0	0	41.9327752325406	42.1676474346308	22.3931306428291	11.2106287124647	4.79453718407182	28.2871097686785	0	4.98397852094721	0	18.7595492920134	0	76.4407679081383	0	0	0	0	0	11.6009398902325	10.7672234673121	6.42082162292601	0	33.9540958314017	54.5973036161545	5.02263331374133	10.9029249320811	0	29.96	0	4.79453718407182	0	11.7011509925263	11.4434549366673	28.5811260415525	5.563451491697	0	42.4645694792313	12.1327341369232	16.5849184111797	0	6.02874464236244	17.2284134857647	1.59484408912529	3.75559077643403	0.391600721564346	17.7563431800629	1.35557421579743	0	0	0.157894736842105	22	0	2	1	0	1	2	1	3	2	0	3	1	0	0	0	4	4.8009	88.5875	6.55284196865778
CHEMBL2088283	O=C1CCC/C(=C\Br)O1	10.5484722222222	-0.118564814814814	10.5484722222222	0.118564814814814	0.546646375849454	191.024	183.968	189.962941564	50	0	0.310387797372081	-0.43051235357664	0.43051235357664	0.310387797372081	1.55555555555556	2.33333333333333	2.77777777777778	79.9187278892795	10.1671603820824	2.12265559197226	-2.11482398741637	2.17389016672019	-2.09000744821386	9.10883297553132	-0.141260352028287	2.50695861364394	151.136850060577	6.69023444431199	4.89313166668622	6.47912820580093	4.32569850269549	2.82637224171315	3.74204777050484	1.90304571898248	2.36088348337832	1.17070219010131	1.6813538626133	0.73206183328505	1.05443645779517	-0.31	126.05435680455	6.8050747986191	3.01177944469578	1.82188873383625	62.0111423492911	4.73686295380005	5.75916487165618	0	0	0	5.96930528795185	4.79453718407182	0	0	0	15.9299438979493	6.42082162292601	17.8269313768213	0	9.53140013787187	21.8992491859012	0	0	0	19.262464868778	0	10.7444530026255	0	0	0	0	0	15.9299438979493	5.96930528795185	9.53140013787187	0	19.262464868778	10.7444530026255	0	0	0	26.3	0	4.79453718407182	0	5.96930528795185	6.42082162292601	18.6008081175082	0	4.9852881309693	0	15.9299438979493	4.73686295380005	4.81076388888889	3.09912037037037	12.2052777777778	0	0	0.623333333333334	0	2.34483796296296	0	0	0.5	9	0	2	0	1	1	0	0	0	2	0	3	0	0	1	1	1	1.9498	36.953	4.85387196432176
CHEMBL2088284	O=C1CCC/C(=C\I)O1	10.5659722222222	-0.093364814814814	10.5659722222222	0.093364814814814	0.476118555609033	238.024	230.968	237.949077464	50	0	0.310385412381329	-0.430586404250177	0.430586404250177	0.310385412381329	1.55555555555556	2.33333333333333	2.77777777777778	126.912703593433	10.1672890192607	2.12238046311307	-2.1151257884566	2.17564653807711	-2.08991696626772	14.1147682987271	-0.141250700244569	2.50695861364394	151.136850060577	6.69023444431199	4.89313166668622	7.05062995786254	4.32569850269549	2.82637224171315	4.07200446089995	1.90304571898248	2.52586182857588	1.17070219010131	1.86536329664189	0.73206183328505	1.17060169408918	-0.06	126.05435680455	7.05185682326622	3.19524967497635	1.96510037625313	67.4054328646934	4.73686295380005	5.75916487165618	0	0	0	5.96930528795185	4.79453718407182	0	0	0	0	29.0116922499941	16.9243941320543	0	9.53140013787187	28.5601759150199	0	0	0	19.262464868778	0	9.84191575785846	0	0	0	0	0	22.5908706270681	5.96930528795185	9.53140013787187	0	19.262464868778	9.84191575785846	0	0	0	26.3	0	4.79453718407182	0	5.96930528795185	6.42082162292601	18.6008081175082	0	0	4.08275088620228	22.5908706270681	4.73686295380005	6.66444444444444	2.07747037037037	10.5659722222222	0	0	0.718533333333334	0	2.42691296296296	0	0	0.5	9	0	2	0	1	1	0	0	0	2	0	3	0	0	1	1	1	1.9899	42.046	4.79588001734408
CHEMBL2263487	O=C1CCS/C(=N\S(=O)(=O)c2ccc(N3N=C4c5ccccc5CC4C3c3cccs3)cc2)N1c1ccccc1	13.3862004121907	-4.05531521321925	13.3862004121907	0.03627966023064	0.283152031670808	584.748	560.556	584.101053628	200	0	0.284275925062111	-0.274029601753556	0.284275925062111	0.274029601753556	0.875	1.65	2.425	32.2333702129529	9.94313449450234	2.44080870777165	-2.27256240392194	2.46882585302394	-2.39218605536845	8.14590416366874	-0.116872067146422	1.2162770077856	1751.40784767013	27.2690094667557	21.2519693137559	23.7014590565391	19.4931330655967	12.9474027235268	16.2527174232359	9.76381944971994	13.4092749408936	7.37870178875232	10.6587156314646	5.55381988352352	8.60223777542803	-3.73	2864654093.27044	25.2518952581524	10.0280633466605	4.36049459640565	240.470948812872	0	0	5.16765176957805	5.90717972935151	10.0232911534076	0	14.7033594388768	0	13.5192045100687	15.7344968710162	60.292821497084	59.8289053643202	28.5321799612325	28.0237818568036	13.2123341684008	61.2832510318008	0	0	15.4170245649825	23.7789675505178	15.6616758615518	112.379618974485	0	0	9.90882225480501	11.3747725493671	0	23.0986708273258	30.957167092776	21.2386499604054	5.91790604616139	28.4667126291693	110.770170791729	0	0	0	82.41	10.0232911534076	13.2123341684008	0	27.9300618497567	17.8610615043564	17.8198929003803	32.6658448573369	47.7349882887044	29.274380797801	40.1096091058554	5.10140752573972	30.89055140672	2.9770900594317	15.4100080148194	9.33998146726405	5.00387882072233	0.545301026008903	28.3935929147744	1.24491150347848	0	-4.05531521321925	0.166666666666667	40	0	7	1	2	3	3	1	4	7	0	10	5	0	1	1	7	6.10080000000001	161.7778	4.1249387366083
CHEMBL2263489	O=C1CS/C(=N\S(=O)(=O)c2ccc(N3N=C4c5ccccc5CC4C3c3cccs3)cc2)N(c2ccccc2)C1	13.3874286812762	-4.00844635456468	13.3874286812762	0.022659437951978	0.297056387786851	584.748	560.556	584.101053628	200	0	0.28426290750608	-0.312844078269508	0.312844078269508	0.28426290750608	0.875	1.65	2.425	32.2333702248838	9.94313449481791	2.44061311877575	-2.28129107882401	2.46867083486918	-2.39739760011238	8.15029539913991	-0.114829699006049	1.20857291324663	1751.40784767013	27.2690094667557	21.2519693137559	23.7014590565391	19.4762963131911	12.893577082387	16.198891782096	9.84970431443215	13.3755866497367	7.37202621684539	10.7479169637769	5.54037484962279	8.51729000105968	-3.73	2849851020.12457	25.2518952581524	10.0280633466605	4.45552274402984	240.470948812872	4.89990973085048	0	10.950896715943	0	10.0232911534076	0	9.80344970802635	0	13.5192045100687	15.7344968710162	60.292821497084	59.8289053643202	22.0458910062432	34.6340055947794	13.2123341684008	61.1593162488142	0	0	15.4170245649825	17.3581459275917	22.2064322674644	112.379618974485	0	0	9.90882225480501	11.3747725493671	0	23.0986708273258	37.377988715702	21.2386499604054	5.91790604616139	22.0458910062432	110.770170791729	0	0	0	82.41	10.0232911534076	13.2123341684008	0	34.9360853098514	5.16765176957805	35.269164124455	16.0040501770953	40.5021638826316	41.4071149347242	40.1096091058554	5.10140752573972	30.9456468337797	2.8562716419924	15.1425266719032	9.48210238054458	5.15276933616102	0.454339693757475	28.7068162992497	0.926697984221754	0.091275512954815	-4.00844635456468	0.166666666666667	40	0	7	1	2	3	3	1	4	7	0	10	5	0	1	1	7	5.75320000000001	162.0278	4.34678748622466
CHEMBL2263484	O=C1CS/C(=N\S(=O)(=O)c2ccc(N3N=C4c5ccccc5CC4C3c3cccs3)cc2)N1C(=O)c1ccccc1	13.2904458140552	-4.19904270807522	13.2904458140552	0.001334663276541	0.287517864497564	598.731	576.555	598.080318184	204	0	0.284277588402842	-0.272976355628889	0.284277588402842	0.272976355628889	0.926829268292683	1.68292682926829	2.4390243902439	32.2333703886044	9.94313449377079	2.44212120113532	-2.26239908230275	2.46863450124818	-2.35862435854894	8.15248279435492	-0.121829546890937	1.19459017653827	1836.01878303235	28.1392529547588	21.4531108230332	23.9026005658164	19.9038166681197	12.9015268687588	16.2068415684678	9.78966168104154	13.3155440163461	7.36579388849718	10.6288475831143	5.48168492399114	8.43002239922141	-4.06	4356359681.97376	25.8778956002559	10.090809059881	4.49782258116034	244.632470912916	0	0	5.16765176957805	5.90717972935151	15.9304708827591	0	14.5979868920982	4.89990973085048	13.5192045100687	15.7344968710162	60.292821497084	59.8289053643202	21.9219562232567	28.0892491888668	18.0068713524726	61.5030444864688	0	4.89990973085048	15.4170245649825	17.3581459275917	10.7617661307013	117.943070466182	0	0	5.00891252395453	5.68738627468356	0	23.0986708273258	41.764256552978	21.2386499604054	5.91790604616139	32.4038796820121	110.770170791729	0	0	0	99.48	21.8376506121106	18.0068713524726	0	33.339187218849	0	40.0451390723189	22.5733328223215	53.801355357166	17.1416466608778	34.0432420373938	5.10140752573972	30.4884087070476	2.61249473335192	27.4573119582826	8.92289587728885	4.5439435388827	-0.973155422331254	27.1683573838167	0.895452598402819	0	-4.19904270807522	0.133333333333333	41	0	8	1	2	3	3	1	4	8	0	11	5	0	1	1	7	5.34650000000001	160.8513	4.41907502432438
CHEMBL1782085	O=C1C[C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C=C[C@@H]2O1	11.9909577349458	-0.446782144956748	11.9909577349458	0.109719387755102	0.514227963088019	282.295	268.183	282.089208928	106	0	0.306681674791826	-0.507513325076309	0.507513325076309	0.306681674791826	1.23809523809524	2	2.76190476190476	16.5494713762357	9.83700879502788	2.41046880597893	-2.2005805215369	2.34800432038674	-2.25103458420594	6.06624504531582	-0.139717227063554	1.91926149548196	667.29034048254	14.8196264773794	11.229918209164	11.229918209164	10.1478670455408	6.73220064913397	6.73220064913397	5.03139244036249	5.03139244036249	3.63338893108335	3.63338893108335	2.61747818324402	2.61747818324402	-2.62	90007.0549938794	13.3670844532874	5.40224136580782	2.65100788478398	121.596118156039	9.84339034864076	11.8631312594045	5.78324494636494	0	0	5.96930528795185	9.58907436814364	0	0	0	36.4078554491419	23.7915118121986	11.4910105762307	6.42082162292601	19.4324647167844	17.8285703411507	0	0	5.91790604616139	12.5247880106743	0	65.4556165562321	0	0	0	0	0	0	22.9630440169058	14.3259373219437	5.91790604616139	11.984273114623	59.8921650645351	0	6.07602010683388	0	63.6	12.0218724339097	14.6956017629844	0	29.5056412589682	0	5.563451491697	12.1520402136678	12.1520402136678	30.331835342308	0	4.73686295380005	5.10943255022395	0	23.3649273714434	10.2102645502646	1.16599996325691	-1.12187309170174	9.45539490451828	5.81585375199462	0	0	0.176470588235294	21	1	4	1	1	2	1	0	1	4	1	4	2	0	1	1	3	2.5825	77.2648000000001	5.79588001734408
CHEMBL2407401	O=C1C[C@@H]2O[C@@H](C=C[C@@H]2O)C/C=C\C[C@H](c2ccc(F)cc2)O1	13.0653217901026	-0.812218699743953	13.0653217901026	0.014185169438145	0.638893105860243	318.344	299.192	318.126737308	122	0	0.308665574368438	-0.457069514765137	0.457069514765137	0.308665574368438	1.08695652173913	1.82608695652174	2.60869565217391	19.1421440382645	10.0420980863766	2.29234291909148	-2.28400457809625	2.26142169712544	-2.36657082429758	5.70244108243891	-0.15567197013505	1.79155817015917	607.952529839258	16.2338400397525	12.5994465137359	12.5994465137359	11.1141935407296	7.73404004712217	7.73404004712217	5.76546476138341	5.76546476138341	4.02200331218515	4.02200331218515	2.76593560575855	2.76593560575855	-1.98	187995.617589994	15.8982828515377	7.06386585367281	4.05900398626274	133.768221835009	14.5802533024408	11.9211872287942	0	0	0	5.96930528795185	4.79453718407182	4.39041504767482	0	0	36.4368145642587	24.1170072515462	6.42082162292601	24.7327207861709	23.7652055341874	5.96930528795185	0	0	0	43.6783304197712	0	59.9502210339249	0	0	0	4.39041504767482	0	0	29.3877318460375	14.2682630916719	5.8172208410459	30.9298827482233	48.569548701182	0	0	0	55.76	24.2812044511968	14.2914796265873	0	18.3420088517202	12.841643245852	5.563451491697	12.1327341369232	18.2087542437571	18.2280603205016	0	9.4737259076001	24.3048082947596	0	12.1738032249937	9.92187709331514	0.741861772486773	-0.767218399335553	5.93212973460989	6.52607161250379	0	0	0.388888888888889	23	1	4	0	2	2	1	0	1	4	1	5	1	0	0	0	3	2.8346	82.0318	4.44611697335612
CHEMBL2407402	O=C1C[C@@H]2O[C@@H](C=C[C@@H]2O)C/C=C\C[C@H](c2ccc3ccccc3c2)O1	12.4445334152179	-0.775322634716574	12.4445334152179	0.047706286218191	0.626930522282985	350.414	328.238	350.151809184	134	0	0.308665577018091	-0.457069154011163	0.457069154011163	0.308665577018091	0.961538461538462	1.76923076923077	2.65384615384615	16.5504370895044	10.0093936826196	2.29302221070444	-2.28421750705212	2.28225313697666	-2.36657030379652	5.82806857721586	-0.15566813501829	1.59928399372492	854.095999543003	17.9325106525018	14.4535328482956	14.4535328482956	12.6866731858011	9.03907474647385	9.03907474647385	6.82050155376087	6.82050155376087	4.92552009414016	4.92552009414016	3.49657539297687	3.49657539297687	-2.43	1186403.37067362	17.0074652337531	7.43959783136424	3.71433346061991	152.284350963818	14.5802533024408	6.1039663877483	0	0	0	5.96930528795185	4.79453718407182	0	0	0	60.7022828381052	28.8230886120142	6.42082162292601	24.7327207861709	19.3747904865126	16.7417537168814	0	0	0	43.6783304197712	0	72.3321013982638	0	0	0	0	0	0	29.3877318460375	14.2682630916719	0	30.9298827482233	66.7686499065668	0	10.7724484289296	0	55.76	12.2079327754966	9.90106457891253	0	24.5980596863745	6.42082162292601	22.7567215435526	0	6.07602010683388	30.3511414190526	30.3414883806803	9.4737259076001	11.5625005932253	0	12.4445334152179	12.3331744941323	0.975472883597884	-0.350408688166625	14.2717949997744	7.26293230221892	0	0	0.318181818181818	26	1	4	0	2	2	2	0	2	4	1	4	1	0	0	0	4	3.8487	99.5798	4.6675615400844
CHEMBL50894	O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1	12.110101095994	-0.427031131897203	12.110101095994	0.020592823549173	0.532981213005915	293.282	282.194	293.080041212	108	0	0.269688945387633	-0.354212176030001	0.354212176030001	0.269688945387633	1.13636363636364	1.95454545454545	2.77272727272727	16.6282426182778	10.0278591079385	2.23060568245538	-2.0510335078541	2.37612038292065	-2.11988765239573	6.05066537217196	-0.384320110787783	2.05243415279611	942.959069034199	15.2672202345721	11.4205171324055	11.4205171324055	10.6310302931352	6.81537023674078	6.81537023674078	5.23608671440187	5.23608671440187	3.90836035765055	3.90836035765055	2.92784512252982	2.92784512252982	-3.15	166750.04291921	12.5801237373605	4.42303814508792	1.77390068819282	124.467735359726	10.3007671249535	0	0	5.90717972935151	5.68738627468356	0	14.9088554528374	0	0	0	18.1991012053848	17.6961856286202	28.5991105607013	22.7254469412757	9.71784823288949	28.1848772107997	0	4.98397852094721	0	6.42082162292601	5.31678860400633	58.1423392396938	0	11.2573794865455	5.31678860400633	11.3747725493671	0	0	15.8144692991164	11.2153588069978	10.1143182687656	5.563451491697	42.4645694792313	0	22.1603044186265	0	88.03	4.92331104881767	14.9088554528374	0	18.0153876269611	0	33.4111421850071	12.1327341369232	6.06636706846161	24.2654682738464	10.3007671249535	0	0	0	25.9484382175097	14.5645193305105	4.07634275006299	-0.126290627362056	12.1846282733454	0.185695389266818	0	0	0.0625	22	2	6	0	1	1	2	1	3	3	2	6	1	0	0	0	4	3.2377	82.7228	5.95078197732982
CHEMBL3987019	O=C1Cc2cc(CCN3CCNCC3)c(Cl)cc2N1	11.3584342074372	0.060482929601797	11.3584342074372	0.060482929601797	0.876178422009505	279.771	261.627	279.113839876	102	0	0.228383929548309	-0.325479583415694	0.325479583415694	0.228383929548309	1.26315789473684	2.05263157894737	2.84210526315789	35.4956915449086	10.0535163935577	2.19447449571035	-2.26809809218373	2.29580779732528	-2.43683249605031	6.3149307007212	-0.114624237984118	1.67415934163764	497.7095983927	13.2422762081898	10.8378743656581	11.5938033116766	9.22034669061228	6.76425717113268	7.14222164414191	5.1673585325158	5.57455865925641	3.80432043399964	4.15616894519185	2.70402230583557	2.96217684176487	-1.1	35463.7720658322	12.9098229842681	5.48873858249509	2.91118861585493	117.663624091956	15.5334869388631	0	0	5.90717972935151	0	0	4.79453718407182	0	0	0	17.6673069586941	23.6140916747816	43.4338016179878	6.42082162292601	4.79453718407182	23.1955058942676	0	10.2166983348568	0	12.841643245852	38.0405706335692	28.2822704340585	0	0	10.6335772080127	5.68738627468356	0	11.6009398902325	43.5308714897649	17.6361804299238	0	11.126902983394	12.1327341369232	5.02263331374133	0	0	44.37	0	4.79453718407182	0	5.90717972935151	6.42082162292601	60.9815262243078	0	0	6.06636706846161	21.5998540073247	11.6009398902325	0	6.29115899960807	13.8063090657138	6.93873248290065	3.09822467876039	0.060482929601797	3.96492512282691	1.42404793398841	5.36056323104438	0	0.5	19	2	4	0	2	2	1	0	1	3	2	5	3	0	1	1	3	1.2823	76.7994	5.00744648216787
CHEMBL3929050	O=C1Cc2cc(CCn3ccnc3)c(Cl)cc2N1	11.3006552818173	0.035024302931049	11.3006552818173	0.035024302931049	0.921403996758939	261.712	249.616	261.066889684	92	0	0.228383929558729	-0.337164101054977	0.337164101054977	0.228383929558729	1.44444444444444	2.33333333333333	3.11111111111111	35.4956914893092	10.0582909748808	2.18774417882458	-2.07625847950406	2.29624093618917	-2.02965171413404	6.31488424038971	-0.114624069786793	1.8045995334993	592.533866942825	12.5351694270032	9.68871164398078	10.4446405899992	8.72034669061228	5.79082375023443	6.16878822324366	4.37622776327389	4.7834278900145	3.09586734394953	3.44771585514174	2.15925764210755	2.41741217803685	-1.81	23894.3841455544	11.2900794557238	4.45914472484317	2.11190211420258	109.595865028708	9.88388825179769	0	0	5.90717972935151	0	0	4.79453718407182	4.98397852094721	0	0	17.6673069586941	23.6140916747816	29.6484631375636	12.7481416976906	4.79453718407182	23.1955058942676	0	9.55107816873857	0	19.3863996517646	5.31678860400633	47.0032776520492	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	15.4582578980901	24.1809368358364	0	11.126902983394	30.8537413549139	5.02263331374133	0	0	46.92	0	4.79453718407182	0	5.90717972935151	11.4434549366673	29.7798672869161	0	12.5241636463776	22.8966773563276	10.3007671249535	11.6009398902325	2.00690263605442	6.21961057571177	15.3006357168799	3.5011823664651	2.94632280381288	0.035024302931049	3.85865819475938	6.74289190867654	0.833215939153439	0	0.230769230769231	18	1	4	0	1	1	1	1	2	3	1	5	3	0	0	0	3	2.2738	69.7167	5.44855000202713
CHEMBL3926777	O=C1Cc2cc(CCn3cncn3)c(Cl)cc2N1	11.2906552818174	0.022678623918703	11.2906552818174	0.022678623918703	0.915346190270002	262.7	251.612	262.062138652	92	0	0.228383929558796	-0.325479583395487	0.325479583395487	0.228383929558796	1.44444444444444	2.33333333333333	3.11111111111111	35.4956914943554	10.059086619293	2.18831394022645	-2.07037080879439	2.29583250213837	-2.02998254990185	6.31487971586042	-0.114624156020862	1.8045995334993	594.374920772169	12.5351694270032	9.55857497029111	10.3145039163096	8.72034669061228	5.6574904169011	6.03545488991033	4.23427149968996	4.64147162643057	2.97415526456387	3.32600377575607	2.07390284119775	2.33205737712705	-1.88	23894.3841455544	11.2241182404281	4.41849979714312	2.08777802363632	108.783966578059	5.31678860400633	12.6546401495291	0	5.90717972935151	0	0	9.47634011921701	4.98397852094721	5.09868180830104	0	17.6673069586941	23.6140916747816	17.2547759943375	6.42082162292601	4.79453718407182	23.1955058942676	0	14.7644632643934	0	19.3863996517646	5.31678860400633	40.9369105835876	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	20.6716429937449	24.1809368358364	0	11.126902983394	24.7873742864523	5.02263331374133	0	0	59.81	0	4.79453718407182	0	5.90717972935151	11.4434549366673	29.7798672869161	6.32732007476454	11.0091230099097	12.1327341369232	15.3994489332546	11.6009398902325	1.75690263605442	6.19920241244646	15.1795246057687	7.5025827244478	2.87028964054758	0.022678623918703	3.8104722537163	4.38068671950211	0.722104828042328	0	0.25	18	1	5	0	1	1	1	1	2	4	1	6	3	0	0	0	3	1.6688	67.5117	6
CHEMBL3736291	O=C1N(Cc2ccc(Br)cc2)c2ccc(Cl)cc2C1(O)Cc1nnn[nH]1	13.1341433610481	-1.78094210600907	13.1341433610481	0.066454973964895	0.658025868823074	434.681	421.577	432.994114436	132	0	0.263974089516519	-0.374835814261725	0.374835814261725	0.263974089516519	1.23076923076923	2	2.69230769230769	79.9187312273762	9.91394080017894	2.50067070015843	-2.21949089770886	2.43358906823594	-2.41490095740552	9.10299710154197	-0.135843671819562	1.7460085590029	963.794399425045	18.3111903089421	13.3559106606826	15.6978361458157	12.470182243382	7.78641162154622	8.9573743641128	6.0642256579861	7.41633696724978	4.36035489865162	5.12411751447759	3.11896146367595	3.55539724414793	-2.29	1229214.77564209	17.1402852959411	6.45854331199688	2.89534770930355	161.659397259716	10.0064371256912	0	11.4254553089836	0	5.90717972935151	0	4.79453718407182	5.09868180830104	0	5.09868180830104	39.6636179251051	46.3220570253148	15.0588043212707	18.6529643035221	9.90106457891253	39.1254497922169	0	20.6241338079118	0	18.5666288398223	4.89990973085048	68.9112297901989	0	0	4.89990973085048	5.68738627468356	0	27.5308837881819	31.637840932104	23.3611660238941	0	16.9513074813939	46.9372889950637	5.02263331374133	0	0	95	11.5082305403352	9.90106457891253	0	6.42082162292601	28.6426319840344	10.0361710075294	0	23.0990109362353	24.2654682738464	36.5540777058612	11.6009398902325	0.954171093298303	9.50893627454687	14.6884067145377	25.0445415333918	0.227240173847318	-0.119117947690503	12.7089929294636	-0.066454973964895	0.331061980347695	0	0.176470588235294	26	2	7	0	1	1	2	1	3	5	2	9	4	0	0	0	4	2.5927	98.5625	4.05581353871631
CHEMBL3735968	O=C1N(Cc2ccc(Br)cc2)c2ccccc2C1(O)Cc1nnn[nH]1	13.0659271856891	-1.68733099489796	13.0659271856891	0.007257443100697	0.698223174721819	400.236	386.124	399.033086788	126	0	0.263973125311828	-0.374836454926016	0.374836454926016	0.263973125311828	1.16	1.92	2.64	79.9187312034798	9.91455138264363	2.49725527164535	-2.21932465650289	2.41991398231653	-2.41477693547716	9.10299631235899	-0.135844820237798	1.71493379148444	913.052346371205	17.440946820939	13.055296456863	14.6412929959777	12.0763353932646	7.68674578251865	8.479744052076	5.91990371324579	6.83557924203748	4.30580493593639	4.83447044897462	3.10280747012151	3.36714022664062	-2.58	872223.013929034	15.919281001287	6.05084768718358	2.72772662459931	151.356131032835	10.0064371256912	0	11.4254553089836	0	5.90717972935151	0	4.79453718407182	5.09868180830104	0	5.09868180830104	46.2617792402574	34.1893228883916	10.0361710075294	18.6529643035221	9.90106457891253	27.5245099019844	0	20.6241338079118	0	18.5666288398223	4.89990973085048	69.9549635449192	0	0	4.89990973085048	5.68738627468356	0	15.9299438979493	31.637840932104	23.3611660238941	0	16.9513074813939	53.0036560635253	0	0	0	95	5.60105081098369	9.90106457891253	0	12.3280013522775	23.6199986702931	10.0361710075294	0	17.0326438677737	36.3982024107697	36.5540777058612	0	0.97103978016699	3.40434190751308	14.6654991811539	24.5837961610114	0.544928193499622	-0.023922684400001	14.9864842012078	-0.007257443100697	0.375090702947846	0	0.176470588235294	25	2	7	0	1	1	2	1	3	5	2	8	4	0	0	0	4	1.9393	93.5525	4.99439055463972
CHEMBL3735699	O=C1N(Cc2ccccc2)c2ccc(Br)cc2C1(O)Cc1nnn[nH]1	13.1042436696901	-1.71318747637944	13.1042436696901	0.020261558327035	0.698223174721819	400.236	386.124	399.033086788	126	0	0.263973853446524	-0.374835971092171	0.374835971092171	0.263973853446524	1.2	2	2.72	79.9187312035471	9.91433277962067	2.5002386959607	-2.21899060646769	2.43321074870252	-2.41488645070864	9.10300617048564	-0.135847613959268	1.76677537904551	916.052346371205	17.440946820939	13.055296456863	14.6412929959777	12.0763353932646	7.68674578251865	8.479744052076	5.92335803693974	6.83903356573143	4.28992229653743	4.78317393525447	3.11256562497802	3.4736508854355	-2.58	863039.816803842	15.919281001287	6.05084768718358	2.72772662459931	151.356131032835	10.0064371256912	0	11.4254553089836	0	5.90717972935151	0	4.79453718407182	5.09868180830104	0	5.09868180830104	46.2617792402574	34.1893228883916	10.0361710075294	18.6529643035221	9.90106457891253	27.5245099019844	0	20.6241338079118	0	18.5666288398223	4.89990973085048	69.9549635449192	0	0	4.89990973085048	5.68738627468356	0	15.9299438979493	31.637840932104	23.3611660238941	0	16.9513074813939	53.0036560635253	0	0	0	95	5.60105081098369	9.90106457891253	0	12.3280013522775	23.6199986702931	10.0361710075294	0	10.9662767993121	42.4645694792313	36.5540777058612	0	0.786787971361384	3.41214250023165	14.7023625283447	24.6678891427502	0.496566567985219	-0.037787330981775	15.1120715316213	-0.020261558327035	0.380228647014361	0	0.176470588235294	25	2	7	0	1	1	2	1	3	5	2	8	4	0	0	0	4	1.9393	93.5525	4.12033079436795
CHEMBL2414873	O=C1NC(=O)/C(=C/C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)S1	13.105199742593	-0.57470173549497	13.105199742593	0.059454874797588	0.554169126428332	461.93	445.802	461.060090052	158	0	0.290428020808164	-0.282244532374019	0.290428020808164	0.282244532374019	1.0625	1.8125	2.53125	35.495692313787	9.96700054134717	2.34019682745768	-2.20529802486758	2.34684825231016	-2.25977574059827	8.17970645541529	-0.127723390381864	1.52443235034602	1333.82867405353	22.2419117292603	16.6180451065163	18.1904706334625	15.4743668860358	9.8795938787011	11.0740549326381	7.41513613965221	8.86631328288217	5.37024247745828	6.43283601032381	3.80076318362195	4.57368732556378	-3.42	31067804.3005689	20.4808788302562	8.25637089301583	3.92345318785253	192.474530345511	0	0	0	0	17.0535711718753	0	19.7004001562218	5.00891252395453	5.10140752573972	0	60.1318764379254	51.8603375670995	17.5194750435012	16.6586623458087	14.3836115522155	56.9005294431992	0	10.3257011279609	5.10140752573972	12.462662452074	0	93.8607306709369	0	0	5.31678860400633	4.79453718407182	0	23.3628248396236	27.7741686986005	9.58907436814364	0	23.589565435468	82.8126018995414	5.02263331374133	10.7724484289296	0	78.84	17.0535711718753	14.3836115522155	0	10.946977343038	23.2053398860584	27.6110364150943	11.0849326307884	12.1327341369232	48.5309365476929	16.4845631982077	11.6009398902325	0	6.74910242908338	36.5105083287939	10.4663409233132	2.56585822240419	-1.03943398333238	21.0176581370849	1.67441038709723	0	0	0.083333333333333	32	1	6	0	2	2	3	0	3	5	1	8	3	0	1	1	5	5.0378	125.3537	5.30627305107635
CHEMBL1254703	O=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3c4ccccc4Sc4ccccc43)cc2)S1	13.1638907420942	-0.397055047524542	13.1638907420942	0.124473426154974	0.538322411711028	460.536	444.408	460.055148992	158	0	0.290425138742991	-0.483749859760166	0.483749859760166	0.290425138742991	0.875	1.5	2.09375	32.167849554374	10.1699702387533	2.27919332884116	-2.30468407295993	2.47370937948694	-2.32308254652522	8.18081294327359	-0.119569621466239	1.31022797499969	1225.50066216431	22.0787750224437	16.6093636189348	18.2423567807903	15.5805200359184	9.74946009290827	11.3824532547637	6.97660296251003	9.07512128175483	4.86384481553282	6.80473041189279	3.41563665000383	5.15577457210157	-3.49	30963831.8018937	20.414768482849	8.56524884568276	4.01990181868827	192.188006312942	4.73686295380005	5.74951183328391	6.60688196451292	0	17.0535711718753	0	24.6003098870723	0	0	0	48.1600873601608	59.7995589586917	9.79096695103555	16.2799090632572	19.1204745060155	58.0281337268585	0	5.31678860400633	0	9.79096695103555	11.5067916953634	83.2649928271264	0	5.74951183328391	14.9535612886569	16.1693097334389	5.74951183328391	23.5237698987822	23.6604531363882	9.58907436814364	0	5.563451491697	87.4925082864649	0	6.07602010683388	0	75.71	5.90717972935151	14.3836115522155	0	17.7532734070367	10.654648347174	38.4910759414908	0	47.0032830609219	48.5309365476929	5.31678860400633	4.73686295380005	5.75693182056773	2.5114108192106	40.191577783164	1.84916409561471	2.43912660823562	-0.034100111647528	22.6057057862694	1.63798995807383	-0.124473426154974	0	0.041666666666667	32	1	6	0	2	2	3	0	3	6	1	8	4	0	1	1	5	5.2188	125.1967	4.53000003335581
CHEMBL3792816	O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)N1	11.7701851851852	-0.616035997732426	11.7701851851852	0.002361111111111	0.438055650537918	229.195	222.139	229.048741084	84	0	0.325873383124175	-0.321317930558449	0.325873383124175	0.321317930558449	0.823529411764706	1.58823529411765	2.29411764705882	16.1866515489939	10.0517264438525	2.34070310882581	-1.99482622204019	2.3284681755554	-2.21637103123889	6.3657159593433	-0.116002743491992	2.21813139756513	603.734148672365	11.9911993526332	8.53414594815009	8.53414594815009	8.16470379794645	4.93972270488542	4.93972270488542	3.6579562176785	3.6579562176785	2.61432007621503	2.61432007621503	1.90863991993584	1.90863991993584	-2.63	12570.5400682402	9.58566448451341	3.17855603524285	1.30666944138501	95.6890012031927	10.6335772080127	5.69703931305583	0	0	11.814359458703	6.03111451233807	14.90586297215	4.79453718407182	0	0	18.1991012053848	6.06636706846161	11.2508377663806	5.57310453006927	14.3836115522155	29.1059647757939	0	10.6335772080127	0	0	5.31678860400633	35.5259590785993	0	0	15.950365812019	10.4819234587554	0	0	17.8454739710411	9.58907436814364	0	5.563451491697	29.9625075869023	0	5.57310453006927	0	87.3	17.8454739710411	14.3836115522155	0	11.2701438431251	11.2508377663806	0	0	24.2654682738464	0	15.950365812019	0	0	0	34.2952672272613	7.03598615835223	1.44462868480726	-0.97647864701436	6.36726324326027	0	0	0	0	17	3	6	0	2	2	1	0	1	3	3	6	0	0	1	1	3	0.1892	58.6661	4.01999662841625
CHEMBL1213862	O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1	11.7968518518519	-0.512173091458805	11.7968518518519	0.164305555555556	0.677110253374066	246.247	240.199	246.009913052	84	0	0.290449820147448	-0.321350554246896	0.321350554246896	0.290449820147448	0.941176470588235	1.70588235294118	2.41176470588235	32.1666654471942	10.0714130346468	2.35107906836995	-1.98153202056716	2.38474698961242	-2.18744164052608	8.18158749237623	-0.115654320992669	2.21813139756513	606.489036174528	11.9911993526332	8.44239423861396	9.25889081954168	8.16470379794645	4.84797099534928	5.66446757627701	3.54747576885974	4.53063901645413	2.51530859108828	3.39640976606671	1.82126256809755	2.59883182960959	-2.08	12570.5400682402	10.0982606508727	3.4585516689529	1.451003170452	100.26224904495	5.31678860400633	0	0	0	17.0535711718753	0	19.7004001562218	0	0	0	18.1991012053848	17.8282520178527	11.2508377663806	10.4782410439593	14.3836115522155	40.0759469260192	0	5.31678860400633	0	0	5.31678860400633	34.7340562794335	0	0	10.6335772080127	10.4819234587554	0	11.7618849493911	17.0535711718753	9.58907436814364	0	5.563451491697	29.1706047877365	0	5.57310453006927	0	75.27	11.1463914425238	14.3836115522155	0	16.3854207733108	11.2508377663806	11.7618849493911	0	24.2654682738464	0	10.6335772080127	0	0	0.757478269085412	34.6019801902242	4.35127385676493	1.58939720332578	-0.86073790627362	7.06060838687327	0	0	0	0	17	2	5	0	2	2	1	0	1	4	2	6	0	0	1	1	3	1.3328	63.1214	4.17069622716898
CHEMBL2041930	O=C1NC(=O)C(c2c(-n3cccn3)[nH]c3ccccc23)=C1Br	12.1956486205593	-0.433614417989417	12.1956486205593	0.232091836734694	0.689825894740754	357.167	348.095	355.990887628	108	0	0.265493739340265	-0.33913855050498	0.33913855050498	0.265493739340265	1.09090909090909	1.90909090909091	2.59090909090909	79.9187317341607	10.0416046196251	2.33023179610133	-2.04540476786606	2.36123045361416	-2.22110940941791	9.11838468486095	-0.122779401565421	2.10400919454175	953.251359896467	15.2672202345721	11.1303401292643	12.716336668379	10.6647037979465	6.53125204006907	7.32425030962642	4.81705314598044	5.6100514155378	3.54274724467986	4.29936604079167	2.61069622170888	3.08813040345946	-2.67	222849.197014538	13.0250481610673	4.67102276112599	1.75399521263516	132.491343996481	4.98397852094721	5.81786277783503	0	0	11.814359458703	0	14.90586297215	4.68180293514519	5.09868180830104	0	18.1991012053848	28.0626780348726	28.8600635670042	10.055477084274	9.58907436814364	44.2203328188027	0	20.0812518683998	0	0	0	52.7713465314359	0	5.81786277783503	5.31678860400633	0	0	15.9299438979493	26.5788227230964	9.58907436814364	0	5.563451491697	47.2078950397389	0	22.2938922399854	0	79.78	11.814359458703	9.58907436814364	0	4.48237255420469	16.9544187996013	10.9029249320811	0	23.1418571468329	24.2654682738464	31.3293928312039	0	1.86968065003779	3.21833368764172	27.2038978647014	7.36519912131519	1.82446664777022	-0.213212396069538	9.38843970458554	3.42652805335097	0	0	0	22	2	6	0	1	1	1	2	3	4	2	7	2	0	0	0	4	2.116	84.4174	4.56863623584101
CHEMBL240747	O=C1NC(=O)c2c1c1[nH]cnc1c1[nH]c3ccccc3c21	12.2169912131519	-0.378304516250944	12.2169912131519	0.359950869236583	0.429359348626192	276.255	268.191	276.064725496	100	0	0.260651404174906	-0.35265696009585	0.35265696009585	0.260651404174906	0.952380952380952	1.76190476190476	2.66666666666667	16.1727014008678	10.0015000296724	2.3364247105414	-2.00285178613586	2.37084439084631	-2.19596485894082	6.35308401255417	0.088040559683998	2.20286817569846	1103.16281002502	14.1374637225752	10.6504615223758	10.6504615223758	10.2540201954235	6.50607938174544	6.50607938174544	5.07997532724112	5.07997532724112	4.01340125839361	4.01340125839361	3.18587365658241	3.18587365658241	-3.15	183678.193210571	10.6153702957024	3.29367025942979	1.11031469040802	116.711324996637	9.96795704189442	5.51670071761626	0	0	11.814359458703	0	14.90586297215	4.98397852094721	0	0	18.1991012053848	6.06636706846161	16.2891491465459	28.4876244933911	9.58907436814364	44.6536107580977	0	20.268724166848	0	0	0	41.719691332005	0	0	5.31678860400633	0	0	0	26.7662950215446	0	0	20.7159773515376	30.592788348611	0	32.8392512993946	0	90.64	0	9.58907436814364	0	11.814359458703	22.1603044186265	21.8058498641621	6.32732007476454	0	24.2654682738464	20.268724166848	0	0	0	34.8791726505417	4.03984103363568	3.74959089191232	-0.738255385487527	7.70261755165029	1.53369992441421	0	0	0	21	3	6	0	1	1	2	2	4	3	3	6	0	0	0	0	5	2.081	77.2531	4.95860731484178
CHEMBL2041917	O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1n1nccc21	12.24404856387	-0.432460317460317	12.24404856387	0.090225812547242	0.428136028067001	292.254	284.19	292.059640116	106	0	0.260653656464764	-0.507941173582838	0.507941173582838	0.260653656464764	1.09090909090909	1.90909090909091	2.77272727272727	16.254779471718	10.0351349041268	2.33487819700207	-2.02516049065808	2.35447605785519	-2.19587528539494	6.31570582556586	0.088036517176066	2.17629703222553	1152.1886628345	15.0077072105783	11.0448887133757	11.0448887133757	10.6478670455408	6.64730991310169	6.64730991310169	5.23999354337358	5.23999354337358	4.05422190109824	4.05422190109824	3.18654369798433	3.18654369798433	-3.35	258879.378662059	11.324833949778	3.45178092411231	1.14609871498241	121.701347759701	10.0905059157879	11.3966890540516	0	0	11.814359458703	0	14.90586297215	4.51539789361562	5.09868180830104	0	0	24.2654682738464	16.2891491465459	22.8404472726233	14.6956017629844	39.2673865436329	0	19.9148468268702	0	0	0	41.5892148288535	0	5.74951183328391	5.31678860400633	0	5.74951183328391	0	31.5189450764076	0	0	20.7159773515376	30.4623118454595	0	27.4530270849298	0	99.49	11.814359458703	14.6956017629844	0	5.74951183328391	33.0632293507076	5.51670071761626	0	34.9777097390751	0	15.3994489332546	0	1.600589569161	0	27.56532643613	17.5654468222474	2.58339805366591	-0.771027966742251	6.54544524754346	1.57748850466112	0	0	0	22	3	7	0	1	1	1	3	4	5	3	7	0	0	0	0	5	1.558	78.0162	4.44369749923271
CHEMBL393545	O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1cccn21	12.2379549319728	-0.344091553287982	12.2379549319728	0.333006424792139	0.484028317389403	275.267	266.195	275.069476528	100	0	0.275456641612553	-0.352772523593337	0.352772523593337	0.275456641612553	0.952380952380952	1.80952380952381	2.71428571428571	16.1733083007043	10.0557557122647	2.32993348112175	-2.03974297484025	2.34857231528772	-2.20137071173281	6.30673631144386	0.087793849176151	2.20286817569846	1101.01128145698	14.1374637225752	10.8051620607551	10.8051620607551	10.2540201954235	6.64635284616209	6.64635284616209	5.19086952476121	5.19086952476121	4.107887638075	4.107887638075	3.28102197024043	3.28102197024043	-3.08	183678.193210571	10.6772060312217	3.32363887083893	1.12274440264339	117.719012458154	9.384673127209	5.69392799484846	0	0	11.814359458703	0	14.90586297215	0	0	0	18.1991012053848	18.1991012053848	22.4859927181589	16.5968529269295	9.58907436814364	39.1369100404814	0	14.7014617312153	0	0	0	53.8524254689282	0	0	5.31678860400633	0	0	0	21.199032585912	0	0	20.8464538546891	42.5950459823827	0	27.3225505817784	0	66.37	0	9.58907436814364	0	11.814359458703	11.2573794865455	27.3225505817784	0	10.5975381778749	36.3982024107697	10.3007671249535	0	1.77111111111111	0	27.7245491622575	4.16900770030234	3.59643707482993	-0.677097978080121	11.6131225592089	1.80287037037037	0	0	0	21	2	5	0	1	1	1	3	4	3	2	5	0	0	0	0	5	2.4574	78.5564	4.30102999566398
CHEMBL413188	O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21	12.2216208427816	-0.367887849584278	12.2216208427816	0.353284202569917	0.480980432208407	276.255	268.191	276.064725496	100	0	0.260648667718252	-0.340266825446307	0.340266825446307	0.260648667718252	1.04761904761905	1.85714285714286	2.76190476190476	16.1727306916811	10.0382185543985	2.33179641480677	-2.02687031203082	2.34240426891742	-2.19584738976116	6.31523971226212	0.088040194031697	2.20286817569846	1103.16281002502	14.1374637225752	10.6750253870654	10.6750253870654	10.2540201954235	6.49608395898975	6.49608395898975	5.07632226707617	5.07632226707617	4.00300072450392	4.00300072450392	3.15777875455459	3.15777875455459	-3.15	183678.193210571	10.6153702957024	3.29367025942979	1.11031469040802	116.9386604391	4.98397852094721	11.9744972955323	0	0	11.814359458703	0	19.3065575784118	4.98397852094721	0	0	18.1991012053848	6.06636706846161	16.2891491465459	22.8404472726233	9.58907436814364	39.2673865436329	0	19.6854402521625	0	0	0	47.9165349036181	0	0	5.31678860400633	0	0	0	26.1830111068592	0	0	20.7159773515376	36.789631920224	0	27.4530270849298	0	79.26	0	9.58907436814364	0	11.814359458703	16.6436037010103	21.9363263673136	0	12.5241636463776	28.6661628801082	15.2847456459007	0	1.81185185185185	0	31.741982079869	4.05724844104308	3.15088718820862	-0.721172052154195	7.71777108528597	3.24143140589569	0	0	0	21	2	6	0	1	1	1	3	4	4	2	6	0	0	0	0	5	1.8524	76.3514	4.04095860767891
CHEMBL2041914	O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1nccc21	12.2216208427816	-0.367887849584278	12.2216208427816	0.353284202569916	0.480980432208407	276.255	268.191	276.064725496	100	0	0.260653656390507	-0.339116783895342	0.339116783895342	0.260653656390507	1	1.80952380952381	2.71428571428571	16.1727483269157	10.0374653618433	2.33327935650979	-2.02291174365246	2.34069609028019	-2.19586900214198	6.31499849139321	0.088039578177134	2.20286817569846	1103.16281002502	14.1374637225752	10.6750253870654	10.6750253870654	10.2540201954235	6.51301951282876	6.51301951282876	5.0556905991221	5.0556905991221	3.9781351680901	3.9781351680901	3.14858834552467	3.14858834552467	-3.15	183678.193210571	10.6153702957024	3.29367025942979	1.11031469040802	116.907114007505	4.98397852094721	5.64717722076773	0	0	11.814359458703	0	14.90586297215	4.51539789361562	5.09868180830104	0	18.1991012053848	12.1327341369232	16.2891491465459	22.8404472726233	9.58907436814364	39.2673865436329	0	19.9148468268702	0	0	0	47.6555818973151	0	0	5.31678860400633	0	0	0	26.4124176815669	0	0	20.7159773515376	36.5286789139211	0	27.4530270849298	0	79.26	0	9.58907436814364	0	11.814359458703	16.6436037010103	21.9363263673136	0	16.7786085336903	24.2654682738464	15.3994489332546	0	1.67296296296296	0	27.6092335915848	8.29573767006803	3.09005385487528	-0.721172052154194	9.43152108528596	1.62166288737717	0	0	0	21	2	6	0	1	1	1	3	4	4	2	6	0	0	0	0	5	1.8524	76.3514	4.65757731917779
CHEMBL3793071	O=C1NC(=S)N/C1=C1\C(=O)Nc2c(Br)cccc21	11.9696012849584	-0.390763416477701	11.9696012849584	0.189212962962963	0.494021226027498	324.159	318.111	322.936409532	90	0	0.274262040151957	-0.327188382717192	0.327188382717192	0.274262040151957	1.05555555555556	1.83333333333333	2.5	79.9187311057259	10.0512865892429	2.33976318896275	-2.01482139899179	2.38076802581828	-2.2128749863217	9.10370558454496	-0.115892289054138	2.24221891113848	653.688452373723	12.8614428406363	8.8347601519697	11.2372532720121	8.57538740046941	5.0453716080567	6.24661816807792	3.77476862402153	5.03735381365991	2.69119627917314	3.55615231570286	1.94924788485164	2.6093292570625	-1.73	18395.5914105313	11.3654996346537	3.89076827759606	1.54953917217214	115.753806955995	10.6335772080127	5.69703931305583	5.11243688472476	0	11.814359458703	0	14.90586297215	0	0	0	12.1327341369232	34.2141844094577	10.0361710075294	11.2604908047528	9.58907436814364	56.3351044891766	0	10.6335772080127	0	0	5.31678860400633	33.9323115259701	0	0	15.950365812019	5.68738627468356	0	28.147817340996	16.9267963434278	9.58907436814364	0	5.563451491697	28.3688600342731	0	5.57310453006927	0	70.23	5.90717972935151	9.58907436814364	0	16.7166559271321	16.8239422964498	4.47271951583241	0	12.1327341369232	6.06636706846161	31.8803097099683	12.2178734430467	0.768455215419501	8.20727078871672	23.6708965183296	8.08039280990174	1.83994756235828	-0.71090230536659	5.3939394106408	0	0	0	0	18	3	5	0	2	2	1	0	1	3	3	7	0	0	1	1	3	1.1166	73.5681	4.64206515299955
CHEMBL3794070	O=C1NC(=S)N/C1=C1\C(=O)Nc2ccccc21	11.8382123960695	-0.377913832199545	11.8382123960695	0.205972222222222	0.455578115660549	245.263	238.207	245.025897464	84	0	0.274262034357671	-0.327188387290537	0.327188387290537	0.274262034357671	0.941176470588235	1.70588235294118	2.41176470588235	32.0920466259534	10.0517612418858	2.32906517863101	-2.00059911945397	2.32868864474504	-2.21287451652438	7.7991464495395	-0.115892060792003	2.21813139756513	606.489036174528	11.9911993526332	8.53414594815009	9.35064252907782	8.16470379794645	4.93972270488542	5.34797099534928	3.6579562176785	4.06620450814237	2.61432007621503	2.81844422144696	1.90863991993584	2.10339969552645	-2.21	12570.5400682402	9.97689298949537	3.39158472682015	1.41622514405387	101.886259350354	10.6335772080127	5.69703931305583	5.11243688472476	0	11.814359458703	0	14.90586297215	0	0	0	18.1991012053848	18.2842405115083	11.2508377663806	5.57310453006927	9.58907436814364	40.4051605912273	0	10.6335772080127	0	0	5.31678860400633	35.5259590785993	0	0	15.950365812019	5.68738627468356	0	12.2178734430467	16.9267963434278	9.58907436814364	0	5.563451491697	29.9625075869023	0	5.57310453006927	0	70.23	0	9.58907436814364	0	22.6238356564836	16.8239422964498	0	0	12.1327341369232	12.1327341369232	15.950365812019	12.2178734430467	0	4.83697541362224	23.4662986583522	8.06205144557823	1.94691515495087	-0.675552721088434	7.1966453819182	0	0	0	0	17	3	5	0	2	2	1	0	1	3	3	6	0	0	1	1	3	0.354099999999999	65.8681	4.12205304837081
CHEMBL3793867	O=C1NC(=S)S/C1=C1\C(=O)Nc2ccc(Br)cc21	11.960873015873	-0.316689342403628	11.960873015873	0.272731481481481	0.561455879406081	341.211	336.171	339.8975815	90	0	0.263889258008551	-0.321349221432328	0.321349221432328	0.263889258008551	1.16666666666667	1.94444444444444	2.61111111111111	79.9187311059202	10.0708878183494	2.34095261912361	-2.00210577786255	2.3991165398065	-2.1859707487474	9.10301181160008	-0.115474323746617	2.22869414341984	654.443339875886	12.8614428406363	8.74300844243356	11.9619981434037	8.5585506480638	4.94763683437686	6.9653799753258	3.69179771360005	6.29476063521807	2.56985855380351	4.29627344011494	1.84345191047185	3.32480413541602	-1.18	17744.4043877584	11.8850143820138	4.18326072812609	1.78509682824342	120.327054797752	10.6335772080127	4.32053408555897	0	0	11.814359458703	0	9.58907436814364	0	0	0	39.9097022903872	18.1991012053848	15.723557282213	10.4782410439593	9.58907436814364	67.305086639402	0	5.31678860400633	0	0	5.31678860400633	33.1404087268043	0	0	10.6335772080127	5.68738627468356	0	39.9097022903872	16.134893544262	9.58907436814364	0	5.563451491697	27.5769572351073	0	5.57310453006927	0	58.2	0	9.58907436814364	0	11.814359458703	20.4861614042018	21.7980559569205	0	6.06636706846161	12.1327341369232	26.563521105962	12.2178734430467	1.22275781840514	9.39904658236751	24.0597145455404	5.24832612906274	1.80767904383976	-0.589420823885109	5.43523003800286	0	0	0	0	18	2	4	0	2	2	1	0	1	4	2	7	0	0	1	1	3	2.2602	78.0234	4.35359627377693
CHEMBL4439094	O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O	13.0425688145629	-0.657984142731167	13.0425688145629	0.247040921306795	0.872021102389647	345.79	329.662	345.099252432	124	0	0.27642848413304	-0.335586723157133	0.335586723157133	0.27642848413304	1.25	2.04166666666667	2.75	35.4956918466507	9.88930474768165	2.45098342406284	-2.34824061951681	2.38090429120863	-2.48359200576984	6.33621137794209	0.087665564925275	1.85409262713775	858.761758787704	16.7338400397525	12.8810368231281	13.6369657691465	11.6057908138572	7.9227199055142	8.30068437852342	6.16110773726434	6.56830786400494	4.66911548177455	4.9572309706177	3.60788930325169	3.88733507045921	-2.41	456923.94076969	15.1372951194217	5.59217259901058	2.27178394983658	142.626380042899	10.6335772080127	29.1893571575015	0	0	11.4664466244035	0	14.156174015935	9.96795704189442	0	0	18.0217615131585	37.8160206286273	6.19684357161308	5.02263331374133	4.79453718407182	29.0133686721026	0	19.8518452936921	0	37.76696815	5.31678860400633	45.7272631710145	0	0	16.1928441030647	11.5052490525186	0	11.6009398902325	20.4422364190373	5.66286003536991	0	42.5925732935503	29.4514349673727	5.02263331374133	0	0	88.91	5.66286003536991	9.58907436814364	0	22.1830079329933	11.5052490525186	32.1041081146301	12.3936871432262	16.830310287866	0	20.6015342499071	11.6009398902325	1.54201388888889	6.31699052203186	33.3370673746703	6.220859473419	-0.385794411900562	0.20951814058957	3.14312988158226	7.47732624182976	0	0	0.375	24	2	7	1	1	2	0	2	2	6	2	8	2	1	0	1	4	2.3956	89.5519	5.12609840213554
CHEMBL4294912	O=C1NCc2c1c1c3cc(O)ccc3[nH]c1c1[nH]c3ccccc3c21	12.6100097631645	-0.058866685563114	12.6100097631645	0.058866685563114	0.347809444769149	327.343	314.239	327.100776656	120	0	0.252133325787931	-0.507941181792444	0.507941181792444	0.252133325787931	0.88	1.64	2.52	16.2547239449395	9.96851526543379	2.28691435375012	-2.0353730184492	2.4177550220167	-2.12084034944852	6.29668211506476	0.096695018527684	1.99103670926786	1374.2836403045	16.7063778233275	13.1040205514778	13.1040205514778	12.2203466906123	8.20022186507067	8.20022186507067	6.56170143463538	6.56170143463538	5.2445679419617	5.2445679419617	4.2302881533332	4.2302881533332	-3.47	1626569.43394626	12.8928054294657	4.13253082429428	1.45812692415756	140.806053199578	20.3912730407414	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	0	0	0	18.1991012053848	29.8289197655434	39.1230546990043	16.5968529269295	9.90106457891253	49.5188794576757	0	15.2847456459007	0	6.54475640591258	0	53.5914724626253	0	5.74951183328391	5.31678860400633	0	5.74951183328391	0	20.9816641660866	6.54475640591258	0	15.9214401674658	42.4645694792313	0	43.6116997283242	0	80.91	0	9.90106457891253	0	11.6566915626354	12.1082078976096	49.1751512200212	0	12.1327341369232	24.2654682738464	21.3511127143624	0	0	0	19.555363835349	16.835683656204	5.59439274166457	0.133076709078693	13.3597138778096	0	0.52176917989418	0	0.05	25	4	5	0	1	1	3	2	5	2	4	5	0	0	0	0	6	3.9046	98.0024	4.67778070526608
CHEMBL4284524	O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21	12.6051360544218	-0.040596182917611	12.6051360544218	0.040596182917611	0.347809444769149	327.343	314.239	327.100776656	120	0	0.252133307051187	-0.507941183448654	0.507941183448654	0.252133307051187	0.88	1.64	2.52	16.2547216359801	9.968541188849	2.28665480396827	-2.0354905296987	2.41775639893322	-2.12081386844704	6.29641861172429	0.096695599300722	1.9895128522736	1374.2836403045	16.7063778233275	13.1040205514778	13.1040205514778	12.2203466906123	8.20022186507067	8.20022186507067	6.56170143463539	6.56170143463539	5.24456794196169	5.24456794196169	4.2302881533332	4.2302881533332	-3.47	1626151.22921615	12.8928054294657	4.13253082429428	1.45812692415756	140.806053199578	20.3912730407414	5.74951183328391	0	0	5.90717972935151	0	4.79453718407182	0	0	0	18.1991012053848	29.8289197655434	39.1230546990043	16.5968529269295	9.90106457891253	49.5188794576757	0	15.2847456459007	0	6.54475640591258	0	53.5914724626253	0	5.74951183328391	5.31678860400633	0	5.74951183328391	0	20.9816641660866	6.54475640591258	0	15.9214401674658	42.4645694792313	0	43.6116997283242	0	80.91	0	9.90106457891253	0	11.6566915626354	6.54475640591258	54.7386027117182	0	12.1327341369232	30.331835342308	15.2847456459007	0	0	0	19.5504901266062	16.8397601710692	5.59439274166457	0.178085684891241	13.3345697923976	0	0.502701483371126	0	0.05	25	4	5	0	1	1	3	2	5	2	4	5	0	0	0	0	6	3.9046	98.0024	5.09691001300806
CHEMBL1092509	O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O	12.4165731292517	-0.223744331065759	12.4165731292517	0.223744331065759	0.384776239395366	356.179	346.099	354.99563866	108	0	0.258098023143143	-0.410295248408647	0.410295248408647	0.258098023143143	1	1.77272727272727	2.59090909090909	79.9187311618706	10.0144102582443	2.34201345969336	-2.04902193819259	2.41179387761532	-2.11992675418191	9.10370598667624	-0.110387024837927	1.98056225974012	886.709698995798	15.2672202345721	11.2220918388004	12.8080883779151	10.7027086004072	6.63808038453244	7.4310786540898	4.98571091329035	5.84004781246487	3.77719892048496	4.43803081178275	2.81797876093693	3.28330035755718	-2.6	210568.384765563	13.0900510204082	4.70759870200108	1.70441116485053	134.01938925434	15.84083023279	5.7116850027707	0	0	5.90717972935151	0	4.79453718407182	0	0	0	35.4875480690586	28.0626780348726	21.28700877391	16.9575301178087	10.0017902088491	44.4966857095079	0	0	5.15571272675054	0	10.6335772080127	63.7612312915135	0	0	10.6335772080127	11.3747725493671	0	15.9299438979493	16.8261177568995	4.79453718407182	0	11.126902983394	57.7900410348701	0	5.57310453006927	0	73.72	0	10.0017902088491	0	5.90717972935151	16.9818288458958	26.9743950485935	0	0	42.4645694792313	31.7192338327126	0	0.811989218526917	3.43400293682288	12.4165731292517	18.819084191547	4.43573719765684	-0.223744331065759	13.0563576572604	0	0	0	0	22	3	5	0	2	2	2	0	2	4	3	6	0	0	0	0	4	3.4163	88.0799	5.10790539730952
CHEMBL3265230	O=C1Nc2c(Cl)cccc2/C1=C1/Nc2ccccc2/C1=N\O	12.3787644872764	-0.278188775510204	12.3787644872764	0.278188775510204	0.396852427470978	311.728	301.648	311.04615424	108	0	0.258107768696066	-0.410295248408637	0.410295248408637	0.258107768696066	1	1.77272727272727	2.59090909090909	35.4956917263171	10.0139226452082	2.3428438073752	-2.04832768590271	2.41085711101856	-2.1198704103575	6.42819246469296	-0.110384716729705	1.98056225974012	886.709698995798	15.2672202345721	11.2220918388004	11.9780207848188	10.7027086004072	6.63808038453244	7.01604485754167	4.98571091329035	5.39291104003096	3.77719892048496	4.09216931465932	2.81797876093693	3.03976364849356	-2.79	210568.384765563	12.9136835365259	4.60856309888859	1.65897374763659	130.45510787558	15.84083023279	5.7116850027707	0	0	5.90717972935151	0	4.79453718407182	0	0	0	47.0884879592911	12.1327341369232	16.8142892580776	21.98016343155	10.0017902088491	40.1676817017911	0	0	5.15571272675054	0	10.6335772080127	64.3111450894224	0	0	10.6335772080127	11.3747725493671	0	11.6009398902325	16.8261177568995	4.79453718407182	0	11.126902983394	53.3173215190377	5.02263331374133	5.57310453006927	0	73.72	0	10.0017902088491	0	5.90717972935151	33.2552999260177	11.2508377663806	0	18.1991012053848	24.2654682738464	15.7892899347632	11.6009398902325	0	6.12901129587637	12.3787644872764	19.1398772080849	4.03686759889141	-0.278188775510204	12.7047792964923	0	0	0	0	22	3	5	0	2	2	2	0	2	4	3	6	0	0	0	0	4	3.3072	85.3899	4.52724355068279
CHEMBL4550437	O=C1Nc2c(Cl)cccc2S(=O)(=O)N1	11.4050617283951	-3.76023148148148	11.4050617283951	0.023518518518518	0.704994686213634	232.648	227.608	231.9709407	74	0	0.332717712515488	-0.304449345794986	0.332717712515488	0.304449345794986	1.28571428571429	2	2.71428571428571	35.495691742735	10.2936026867369	2.28143652445439	-2.18222835862868	2.30841623858769	-2.38867747317156	7.89982465963651	0.255854721440068	2.75575337586811	511.66623437707	10.3449349826912	6.74300844243356	8.31543396937974	6.50483718255332	3.62870494139003	5.48983266199365	2.67259482938322	4.73061908236976	1.73048863096756	3.418820038304	1.16566095826954	2.53596894610534	-1.27	1331.88123634124	9.29144698850848	2.86007883007135	1.32106949203261	85.1158026669209	5.31678860400633	4.89548347551778	0	0	10.0232911534076	6.03111451233807	0	17.9344290328528	0	0	17.6673069586941	12.1327341369232	0	10.7100195884249	13.2123341684008	33.3427318306617	0	4.72209486445209	0	4.89548347551778	5.31678860400633	23.2217345191262	0	0	10.0388834684584	10.4819234587554	0	11.6009398902325	14.448911496667	10.0232911534076	0	0	23.0945846809026	5.02263331374133	0	0	75.27	16.0544056657457	13.2123341684008	0	15.6055030639427	0	0	18.1991012053848	4.72209486445209	0	5.31678860400633	11.6009398902325	24.6126851851852	5.72782407407407	10.9100886558327	2.51791666666667	0.123070987654321	0	3.56309035651297	0	0	-3.76023148148148	0	14	2	5	0	1	1	1	0	1	3	2	7	0	0	0	0	2	1.1638	50.7922	5.12156940834782
CHEMBL3265231	O=C1Nc2c(F)cccc2/C1=C1/Nc2ccccc2/C1=N\O	13.8290351788864	-0.500510781473084	13.8290351788864	0.143561035525322	0.397325335380064	295.273	285.193	295.07570478	108	0	0.258146997374829	-0.410295248408596	0.410295248408596	0.258146997374829	1	1.77272727272727	2.59090909090909	19.1422119615614	10.0123839746447	2.3461514594294	-2.04625449875212	2.39262562018529	-2.12060945269013	6.39225440391234	-0.110400067504331	1.98056225974012	886.709698995798	15.2672202345721	11.2220918388004	11.2220918388004	10.7027086004072	6.63808038453244	6.63808038453244	4.98571091329035	4.98571091329035	3.77719892048496	3.77719892048496	2.81797876093693	2.81797876093693	-3.15	210568.384765563	12.5801237373605	4.42303814508792	1.57456617216974	124.317377051625	15.84083023279	11.5289058438166	0	0	5.90717972935151	0	4.79453718407182	4.39041504767482	0	0	35.4875480690586	12.1327341369232	16.8142892580776	16.9575301178087	14.3922052565239	28.5667418115586	0	0	5.15571272675054	0	10.6335772080127	65.105732616727	0	0	10.6335772080127	15.7651875970419	0	0	16.8261177568995	4.79453718407182	5.8172208410459	11.126902983394	53.3173215190377	0	5.57310453006927	0	73.72	11.7244005703974	14.3922052565239	0	16.9721758075235	16.8239422964498	5.68738627468356	12.1327341369232	12.1327341369232	18.1991012053848	15.7892899347632	0	13.8290351788864	0	12.2707397959184	18.2369702695893	2.89724017384732	-0.934255112538843	11.7002696942975	0	0	0	0	22	3	5	0	2	2	2	0	2	4	3	6	0	0	0	0	4	2.7929	80.3379	4.58502665202918
CHEMBL253770	O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O	12.3811781934996	-0.218003590325019	12.3811781934996	0.218003590325019	0.384776239395366	356.179	346.099	354.99563866	108	0	0.258067565813254	-0.410295248408648	0.410295248408648	0.258067565813254	1	1.77272727272727	2.59090909090909	79.9187311557939	10.0144053503747	2.33599935962857	-2.05045256980113	2.39367380653786	-2.11959643196615	9.10300799155112	-0.110384171104418	1.97427836331763	886.709698995798	15.2672202345721	11.2220918388004	12.8080883779151	10.6858718480016	6.63209732038874	7.42509558994609	5.01322045168765	5.92889598047933	3.75487268024209	4.24812431895913	2.79956013839543	3.16064539885291	-2.6	203407.408289758	13.0900510204082	4.70759870200108	1.77137579675695	134.01938925434	15.84083023279	5.7116850027707	0	0	5.90717972935151	0	4.79453718407182	0	0	0	39.2847578300847	24.2654682738464	26.9743950485935	11.2701438431251	10.0017902088491	44.4966857095079	0	0	5.15571272675054	0	10.6335772080127	63.7612312915135	0	0	10.6335772080127	11.3747725493671	0	15.9299438979493	16.8261177568995	4.79453718407182	0	11.126902983394	57.7900410348701	0	5.57310453006927	0	73.72	0	10.0017902088491	0	5.90717972935151	16.9818288458958	26.9743950485935	0	0	42.4645694792313	31.7192338327126	0	0.873933662971361	3.41969879850088	12.3811781934996	18.8040610433988	4.45027423469388	-0.218003590325019	13.0388576572604	0	0	0	0	22	3	5	0	2	2	2	0	2	4	3	6	0	0	0	0	4	3.4163	88.0799	5.16749108729376
CHEMBL2347075	O=C1Nc2ccc(Br)cc2/C1=C\c1ccco1	11.8323904006047	-0.102314814814815	11.8323904006047	0.102314814814815	0.816232027018847	290.116	282.052	288.973840596	84	0	0.256003996647464	-0.464982091657624	0.464982091657624	0.256003996647464	1.29411764705882	2.17647058823529	2.94117647058824	79.9187310763917	10.068271097983	2.23799291958771	-1.97769459852485	2.3442237209927	-2.02804471911495	9.1030054840948	-0.110328998616584	2.13446256212207	614.354629472832	11.8280626458167	8.73591293826433	10.321909477379	8.23718344301788	5.10365872952768	5.89665699908504	3.71746215099161	4.6331376797833	2.59439100573052	3.08764264444756	1.81921897582807	2.18030423628555	-1.81	14886.267088856	10.3507259791246	3.89059166058479	1.80381338443762	106.261150636407	9.73393954105968	5.76024741887444	0	0	5.90717972935151	0	4.79453718407182	0	0	0	15.9299438979493	36.4078554491419	15.723557282213	11.8362675257083	9.21168812112517	39.1736345388876	0	0	0	0	5.31678860400633	52.391416764351	0	0	5.31678860400633	5.68738627468356	0	15.9299438979493	5.90717972935151	4.79453718407182	0	11.3236989105714	45.4848687908329	0	11.6491246369032	0	42.24	0	4.79453718407182	0	5.90717972935151	11.3333519489437	15.723557282213	0	18.4055501709345	24.2654682738464	21.2467325019557	4.41715093705335	6.16359540343915	3.40051303854875	11.8323904006047	2.81739890400605	2.34076955782313	0.567106953892669	9.30017254818594	3.32805319349962	0	0	0	17	1	3	0	1	1	1	1	2	2	1	4	1	0	0	0	3	3.5348	69.3507	4.77237035042899
CHEMBL3885090	O=C1Nc2ccc(C(c3ccccc3)c3ccccc3)cc2/C1=C/c1cccc(OCc2cn(Cc3ccccc3)nn2)c1	13.1574867067476	-0.11622790024463	13.1574867067476	0.043553635834099	0.142800325180648	574.684	544.444	574.2368762	214	0	0.255886179023893	-0.48714603737375	0.48714603737375	0.255886179023893	0.75	1.45454545454545	2.18181818181818	16.4776434435819	9.8378877517624	2.26338140191825	-2.19438688828356	2.38802339714781	-2.03299690852922	6.3452221030286	-0.110329532438078	1.12360739311009	1893.00836240929	29.7187569350615	24.0061076595413	24.0061076595413	21.6918058212501	14.6255663516555	14.6255663516555	10.82576065156	10.82576065156	7.75507447837061	7.75507447837061	5.66732908779507	5.66732908779507	-5.75	24832857538.5799	27.105501292732	12.2354864159728	5.9169157067676	255.831357169954	10.0536515578064	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	4.68180293514519	0	5.09868180830104	114.407992327964	58.1587458391653	22.7418483426112	12.7415999775257	9.53140013787187	23.2436906409382	0	14.9938698391011	0	19.0695444165869	5.31678860400633	178.731556022799	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	20.9010495684526	17.9461755544973	0	44.9925429911918	139.656919077769	0	11.6491246369032	0	69.04	0	4.79453718407182	0	11.8250857755129	24.4742547337787	33.63512023632	11.126902983394	4.68180293514519	72.9365343630631	88.4252603295016	4.73686295380005	7.86494127278194	0	13.1574867067476	11.5256475346726	8.64165253659218	0.619508963634821	45.0897739998633	3.82177518033586	0.945880472038335	0	0.078947368421053	44	1	6	0	1	1	5	1	6	5	1	6	9	0	0	0	7	7.57830000000001	173.1117	4.76447155309245
CHEMBL2347074	O=C1Nc2ccc(Cl)cc2/C1=C\c1ccco1	11.8046126228269	-0.140123456790123	11.8046126228269	0.140123456790123	0.782460578695542	245.665	237.601	245.024356176	84	0	0.256004218626011	-0.464982091650811	0.464982091650811	0.256004218626011	1.29411764705882	2.17647058823529	2.94117647058824	35.4956911996591	10.0673138242572	2.2386832162044	-1.97545041583147	2.34322437892224	-2.02804469173062	6.36235181819831	-0.110328916211895	2.13446256212207	614.354629472832	11.8280626458167	8.73591293826433	9.49184188428279	8.23718344301788	5.10365872952768	5.48162320253691	3.71746215099161	4.1538979314636	2.59439100573052	2.82948810851826	1.81921897582807	1.99132199978093	-2	14886.267088856	10.1730103806228	3.7856	1.7439446366782	102.696869257648	9.73393954105968	5.76024741887444	0	0	5.90717972935151	0	4.79453718407182	0	0	0	11.6009398902325	36.4078554491419	16.2734710801219	11.8362675257083	9.21168812112517	34.8446305311707	0	0	0	0	5.31678860400633	52.9413305622599	0	0	5.31678860400633	5.68738627468356	0	11.6009398902325	5.90717972935151	4.79453718407182	0	11.3236989105714	41.0121492750005	5.02263331374133	11.6491246369032	0	42.24	0	4.79453718407182	0	5.90717972935151	16.355985262685	11.2508377663806	0	42.671018444781	0	5.31678860400633	16.0180908272859	5.19964758125472	5.92852272647742	11.8046126228269	3.38199294532628	2.1468112244898	0.501520534139582	8.87456276595	3.2734407106464	0	0	0	17	1	3	0	1	1	1	1	2	2	1	4	1	0	0	0	3	3.4257	66.6607	4.62142042388423
CHEMBL4571323	O=C1Nc2ccc(F)cc2S(=O)(=O)N1	12.730154478458	-3.91578703703704	12.730154478458	0.078842592592593	0.668131625656287	216.193	211.153	216.00049124	74	0	0.332676309967173	-0.305805317421308	0.332676309967173	0.305805317421308	1.28571428571429	2	2.71428571428571	32.2332721273169	10.2855802393857	2.27148767815579	-2.17154056351411	2.24365100681986	-2.38803994211969	7.89972360626561	0.255833375672358	2.7055692052926	511.66623437707	10.3449349826912	6.74300844243356	7.55950502336128	6.48800043014771	3.62272187724633	5.10588512484072	2.70010436778052	4.35092849402645	1.70843686890641	3.07935530636008	1.14661814522937	2.2280011306798	-1.63	1297.41090407227	8.94597776645265	2.67737333112316	1.30929551010395	78.9780718429655	5.31678860400633	10.7127043165637	0	0	10.0232911534076	6.03111451233807	0	22.3248440805277	0	0	0	18.1991012053848	0	5.68738627468356	17.6027492160756	21.7417919404292	0	4.72209486445209	0	4.89548347551778	5.31678860400633	24.0163220464307	0	0	10.0388834684584	14.8723385064302	0	0	14.448911496667	10.0232911534076	5.8172208410459	0	23.0945846809026	0	0	0	75.27	21.8716265067915	17.6027492160756	0	10.5828697502013	0	12.1327341369232	6.06636706846161	4.72209486445209	0	5.31678860400633	0	37.0187655895692	0	10.564630574452	2.2468287037037	0.078842592592593	-0.675672241118669	2.26572515117158	0	0	-3.91578703703704	0	14	2	5	0	1	1	1	0	1	3	2	7	0	0	0	0	2	0.6495	45.7402	5.05331500033582
CHEMBL1778710	O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1	12.1952604560343	-0.082026224069875	12.1952604560343	0.082026224069875	0.707862474895191	287.322	274.218	287.105862036	106	0	0.255888269010762	-0.321389495987799	0.321389495987799	0.255888269010762	0.954545454545455	1.72727272727273	2.59090909090909	16.1500098908465	10.0203919918549	2.23507622193986	-1.99951873903708	2.33620919418823	-2.03009067100973	6.34591490362648	-0.110325402700968	1.82241128811459	878.112631172585	14.9409468209391	11.7063148470497	11.7063148470497	10.8264998404949	7.04407215082373	7.04407215082373	5.11293504294874	5.11293504294874	3.72696927814871	3.72696927814871	2.67428571759853	2.67428571759853	-3.14	268089.858165559	12.5893782525244	5.00155503775345	2.01648889878732	127.053629943119	5.31678860400633	0	0	0	5.90717972935151	0	9.89321899237286	0	5.09868180830104	0	48.5309365476929	12.1423871752955	34.1476888514569	5.69392799484846	4.79453718407182	23.2436906409382	0	10.1973636166021	0	0	5.31678860400633	71.9210501711616	0	11.2573794865455	5.31678860400633	5.68738627468356	0	0	16.1045433459536	4.79453718407182	0	11.126902983394	60.7941471877676	0	22.9065041234486	0	57.78	0	4.79453718407182	0	5.90717972935151	5.57310453006927	28.071668744623	0	0	66.8701672946014	15.5141522206084	0	0	0	12.1952604560343	10.0728152557319	5.18613263206517	-0.082026224069875	17.6034660283867	3.69101851851852	0	0	0	22	2	4	0	1	1	2	1	3	2	2	4	2	0	0	0	4	3.5694	86.9664	5.20830935097988
CHEMBL2347053	O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]	12.2621971844293	-0.445918472327203	12.2621971844293	0.036552211934156	0.435391786991985	332.319	320.223	332.090940244	122	0	0.278354986749624	-0.321389495987583	0.321389495987583	0.278354986749624	1.04	1.76	2.56	16.6283688663144	10.0112380063709	2.24827507185908	-2.01743451920712	2.35558621817485	-2.03103411214022	6.34611678021664	-0.383711584731238	1.84913495869442	1036.06026146328	17.3885405781318	12.8926747542878	12.8926747542878	12.1478670455408	7.54949398691048	7.54949398691048	5.52116848268322	5.52116848268322	4.03561009035585	4.03561009035585	2.89586751426098	2.89586751426098	-3.74	938302.690638408	14.827247916736	5.71605510730403	2.47344453803285	141.706605665619	5.31678860400633	5.69392799484846	0	0	11.5945660040351	0	20.0075372611384	0	5.09868180830104	0	30.331835342308	18.2087542437571	34.6506044282215	10.4867625405147	9.71784823288949	28.9310769156218	0	10.1973636166021	0	0	5.31678860400633	75.9690013714655	0	11.2573794865455	5.31678860400633	11.3747725493671	0	0	21.0278543947712	4.79453718407182	10.1143182687656	11.126902983394	54.727780119306	0	22.9065041234486	0	100.92	4.92331104881767	14.9088554528374	0	11.5945660040351	22.3939355083117	11.2508377663806	6.06636706846161	30.4719648838318	24.2654682738464	15.5141522206084	0	0	0	23.0928252466429	20.9529028270578	3.43007424729151	-0.212119079113126	13.7601281715752	3.30952191987906	0	0	0	25	2	7	0	1	1	2	1	3	4	2	7	3	0	0	0	4	3.4776	93.6208	5.03058408764602
CHEMBL3793992	O=C1Nc2ccccc2/C1=C1/Cc2ccccc2/C1=N\O	12.3251842403628	-0.138744331065759	12.3251842403628	0.138744331065759	0.441338645305248	276.295	264.199	276.089877624	102	0	0.256239703392134	-0.410349536835605	0.410349536835605	0.256239703392134	1	1.71428571428571	2.52380952380952	16.4341914740933	9.97898314285407	2.32960329796762	-2.03580971899955	2.38339227700634	-2.09269258774026	6.3778272092336	-0.110389866197589	1.97279027479259	834.188681964487	14.396976746569	11.1285844161673	11.1285844161673	10.2920249978843	6.73953826254771	6.73953826254771	5.1357918660684	5.1357918660684	3.99900076793075	3.99900076793075	3.08007186765321	3.08007186765321	-2.88	144176.975968651	11.9063292011019	4.31203981334008	1.62214856391049	120.966921579487	10.5240416287836	5.7116850027707	0	0	5.90717972935151	0	4.79453718407182	0	0	0	47.6202822059818	17.2029230902279	23.2351108810036	5.57310453006927	10.0017902088491	22.879355536875	0	0	5.15571272675054	6.42082162292601	5.31678860400633	70.7943955528531	0	0	5.31678860400633	5.68738627468356	0	0	16.8261177568995	11.2153588069978	0	16.690354475091	59.2597538045127	0	5.57310453006927	0	61.69	0	10.0017902088491	0	5.90717972935151	17.705611155766	27.9508452798438	0	0	48.5309365476929	10.4725013307569	0	0	0	12.3251842403628	15.7032423154447	5.51163643235072	-0.138744331065759	15.3281909800957	0.603823696145125	0	0	0.058823529411765	21	2	4	1	1	2	2	0	2	3	2	4	0	0	0	0	4	2.8269	80.4612	4.48017200622428
CHEMBL216543	O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N/O	12.2851842403628	-0.201244331065759	12.2851842403628	0.201244331065759	0.393546241594719	277.283	266.195	277.085126592	102	0	0.258066876177715	-0.410295248408677	0.410295248408677	0.258066876177715	0.857142857142857	1.47619047619048	2.19047619047619	16.4343245523775	10.0146794858603	2.33215763295956	-2.04363911046691	2.38095534738001	-2.11943897415443	6.3917955046701	-0.110384108600505	1.97279027479259	836.920662763579	14.396976746569	10.9214776349808	10.9214776349808	10.2920249978843	6.53243148136116	6.53243148136116	4.86889850694733	4.86889850694733	3.70032271752686	3.70032271752686	2.77737079602113	2.77737079602113	-3.08	144176.975968651	11.7223683046405	4.20882356266607	1.57385641382898	120.151841648699	15.84083023279	5.7116850027707	0	0	5.90717972935151	0	4.79453718407182	0	0	0	41.5539151375202	12.1327341369232	22.5016755327611	11.2701438431251	10.0017902088491	28.5667418115586	0	0	5.15571272675054	0	10.6335772080127	65.3548788441427	0	0	10.6335772080127	11.3747725493671	0	0	16.8261177568995	4.79453718407182	0	11.126902983394	59.3836885874992	0	5.57310453006927	0	73.72	0	10.0017902088491	0	5.90717972935151	16.9818288458958	22.5016755327611	0	0	48.5309365476929	15.7892899347632	0	0	0	12.2851842403628	18.7374741748551	4.57580309901739	-0.201244331065759	14.9361161501638	0	0	0	0	21	3	5	0	2	2	2	0	2	4	3	5	0	0	0	0	4	2.6538	80.3799	4.61439372640169
CHEMBL3794373	O=C1Nc2ccccc2/C1=C1/Oc2ccccc2C1=O	12.3762344104308	-0.303373960695389	12.3762344104308	0.105231481481482	0.743240260214452	263.252	254.18	263.058243148	96	0	0.259815441276983	-0.451569702062842	0.451569702062842	0.259815441276983	0.85	1.55	2.35	16.4948036276213	10.0248269706679	2.36034928634639	-2.01638732053982	2.38967915063395	-2.10314473806049	6.36528464612068	-0.110458755037697	1.94046998427682	804.874213460334	13.6898699653825	10.3435470249086	10.3435470249086	9.75402019542349	6.22119711930698	6.22119711930698	4.6311777077935	4.6311777077935	3.44866106662597	3.44866106662597	2.52908258562813	2.52908258562813	-2.88	84370.7271749381	10.9894987134845	3.80530474950602	1.35772126795438	114.233452057107	10.0536515578064	5.74951183328391	5.75916487165618	5.78324494636494	5.90717972935151	0	9.58907436814364	0	0	0	30.331835342308	18.1991012053848	11.2508377663806	11.1365560217663	14.3259373219437	22.9509154804693	0	0	0	0	5.31678860400633	65.417004402743	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	11.6904246757164	4.79453718407182	0	15.9214401674658	54.2901014193491	0	5.57310453006927	0	55.4	0	9.58907436814364	0	17.4495895473726	28.1369056214307	0	0	36.3982024107697	12.1327341369232	5.31678860400633	4.73686295380005	5.59964002267574	0	24.4898993764172	2.74265353363568	2.20369756235828	0.051518801965231	14.2459240362812	0	0	0	0	20	1	4	0	2	2	2	0	2	3	1	4	0	0	0	0	4	2.6251	73.3922	4.44249279809434
CHEMBL3884847	O=C1Nc2ccccc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1	12.3363563139722	-0.094859587487428	12.3363563139722	0.094859587487428	0.480363682684872	408.461	388.301	408.15862588	152	0	0.255885999300007	-0.48714603737375	0.48714603737375	0.255885999300007	0.967741935483871	1.80645161290323	2.70967741935484	16.4776288143535	10.0394824058641	2.22694326813888	-2.05253895331731	2.32592351904637	-2.03068162565971	6.34423376663386	-0.110327688910072	1.27050683356881	1261.27924419075	21.0453948276241	16.7326049676451	16.7326049676451	15.2423160784669	10.0274901403021	10.0274901403021	7.31194335678417	7.31194335678417	5.03936970602729	5.03936970602729	3.55272231810954	3.55272231810954	-4.19	25965097.7932263	18.8143589922677	8.2774206609323	4.23062407562378	179.352226643429	10.0536515578064	18.0503217926453	0	0	5.90717972935151	0	4.79453718407182	4.68180293514519	0	5.09868180830104	65.877055780271	35.4020242956127	16.8239422964498	12.7415999775257	9.53140013787187	23.2436906409382	0	14.9938698391011	0	13.1516383704255	5.31678860400633	107.443897931553	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	0	20.9010495684526	17.9461755544973	0	22.3842824699395	85.059615461614	0	11.6491246369032	0	69.04	0	4.79453718407182	0	5.90717972935151	24.4742547337787	28.071668744623	0	4.68180293514519	79.0029014315247	27.7615896448855	4.73686295380005	7.70804389168431	0	12.3363563139722	11.2558801377756	5.21222418941799	0.6122233970685	25.4572570768329	3.76665693777256	0.984691388809285	0	0.08	31	1	6	0	1	1	3	1	4	5	1	6	6	0	0	0	5	4.3981	119.2827	4.53003079050004
CHEMBL1727312	O=C1Nc2ccccc2Nc2ccccc21	11.9171334089191	-0.075879629629629	11.9171334089191	0.075879629629629	0.701388266583714	210.236	200.156	210.07931294	78	0	0.257329598581633	-0.353175693156117	0.353175693156117	0.257329598581633	0.6875	1.25	2	16.1493661823319	10.1481636663036	2.1668318411842	-2.06555690735913	2.30531959281876	-2.09765345225128	6.11481984057767	0.102332151129864	2.18360126645033	563.363981663196	10.9578191578136	8.52705044398087	8.52705044398087	7.84333659290053	5.10882468361118	5.10882468361118	3.67029170919735	3.67029170919735	2.61629364191978	2.61629364191978	1.82597491828551	1.82597491828551	-2.29	8214.11120255494	8.97379586076569	3.37928695839662	1.33580588570677	93.1088547536882	10.6335772080127	0	0	0	5.90717972935151	0	4.79453718407182	0	0	0	24.2654682738464	24.2654682738464	0	22.6256103157477	4.79453718407182	22.9693385534022	0	0	0	0	10.6335772080127	54.0943880393899	0	0	10.6335772080127	17.0621588240507	0	0	5.90717972935151	0	0	10.3579886757688	48.5309365476929	0	0	0	41.13	0	4.79453718407182	0	5.90717972935151	5.563451491697	17.0621588240507	0	0	48.5309365476929	10.6335772080127	0	0	0	11.9171334089191	6.12717592592593	3.22976851851852	-0.075879629629629	15.1351351095994	0	0	0	0	16	2	3	0	1	1	2	0	2	2	2	3	0	0	0	0	3	2.9959	64.1199	4.37788963963878
CHEMBL3976024	O=C1Nc2ccccc2S(=O)(=O)N1	11.3114814814815	-3.65328703703704	11.3114814814815	0.092222222222223	0.637373242825247	198.203	192.155	198.009913052	68	0	0.332676273581327	-0.305808914888596	0.332676273581327	0.305808914888596	1.15384615384615	1.84615384615385	2.61538461538462	32.2332719913872	10.3001897698521	2.2594095748932	-2.16814420958997	2.22723372362469	-2.38656368695886	7.8997160750061	0.255855620452	2.69743136245444	466.380928293998	9.47469149468816	6.44239423861395	7.25889081954168	6.09415358003036	3.52305603821875	5.00621928581315	2.5557824230402	4.20660654928613	1.65183817315165	3.04098824389552	1.12908782416434	2.20045519057516	-1.56	902.610916207653	8.0572392758553	2.46179545800945	1.24503909504153	74.8125364400393	5.31678860400633	4.89548347551778	0	0	10.0232911534076	6.03111451233807	0	17.9344290328528	0	0	12.1327341369232	12.1327341369232	0	5.68738627468356	13.2123341684008	21.7417919404292	0	4.72209486445209	0	4.89548347551778	5.31678860400633	24.2654682738464	0	0	10.0388834684584	10.4819234587554	0	0	14.448911496667	10.0232911534076	0	0	29.1609517493642	0	0	0	75.27	16.0544056657457	13.2123341684008	0	4.89548347551778	5.68738627468356	0	12.1327341369232	12.1327341369232	4.72209486445209	5.31678860400633	0	24.4569444444444	0	10.9322491496599	2.38627314814815	0.311342592592593	0	5.48314436885865	0	0	-3.65328703703704	0	13	2	5	0	1	1	1	0	1	3	2	6	0	0	0	0	2	0.5104	45.7822	4.88364485184492
CHEMBL6206	O=C1O/C(=C/Br)CCC1c1cccc2ccccc12	12.1238307823129	-0.164537037037037	12.1238307823129	0.158978647014361	0.724133478387127	317.182	304.078	316.009891756	96	0	0.318038687083209	-0.430061932782038	0.430061932782038	0.318038687083209	1.15789473684211	1.94736842105263	2.73684210526316	79.918728045574	9.88367993060277	2.28838501147609	-2.23347801115657	2.3458939500869	-2.20864502048885	9.10883734485914	-0.143414979374311	2.03267779288475	655.351449584785	13.2422762081898	10.3048270390167	11.8908235781314	9.29202499788428	6.27978461581928	7.19546014461097	4.65615611952005	5.1139938839159	3.51608881403918	4.02674048655117	2.56943414499548	2.8918087695056	-1.61	34070.9358503663	12.4251565980561	5.17454453080669	2.30284293083129	119.74990108709	4.73686295380005	5.75916487165618	0	0	0	5.96930528795185	4.79453718407182	0	0	0	58.3945133771806	22.7567215435526	11.4061097538953	5.91790604616139	9.53140013787187	32.6716976148308	0	0	0	18.7595492920134	0	58.7724739735537	0	0	0	0	0	15.9299438979493	5.96930528795185	9.53140013787187	0	24.3230007837104	53.2090224818568	0	10.7724484289296	0	26.3	0	4.79453718407182	0	11.8872113341132	5.75916487165618	29.1775431664786	0	4.9852881309693	24.2654682738464	34.1290451033342	4.73686295380005	5.32673256802721	3.21509602809341	13.8085733182162	2.29893737664819	1.0664096749811	0.386194202989838	14.2361995464636	1.57852395124717	0	0	0.1875	19	0	2	0	1	1	2	0	2	2	0	3	1	0	1	1	3	4.4967	79.0250000000001	4.85387196432176
CHEMBL2088285	O=C1O/C(=C/Br)CCC1c1ccccc1	11.6801426681784	-0.15449074074074	11.6801426681784	0.108888888888889	0.729249930789725	267.122	256.034	265.994241692	78	0	0.318015896160217	-0.430062196961082	0.430062196961082	0.318015896160217	1.33333333333333	2.06666666666667	2.66666666666667	79.9187279830096	9.92192158492502	2.27376580253021	-2.2203752745932	2.30629524496536	-2.2049166878284	9.10883546969296	-0.143451930096647	2.16550144063552	383.86840968597	10.6733621074374	8.15012650063743	9.73612303975214	7.30886175028988	4.86910101329632	5.78477654208801	3.49846404906895	3.95630181346479	2.51925335295696	3.02990502546895	1.72073688278052	2.04311150729064	-1.09	3666.74804211095	10.4285596026416	4.61963055497605	2.28897430481459	97.0682365553551	4.73686295380005	5.75916487165618	0	0	0	5.96930528795185	4.79453718407182	0	0	0	46.2617792402574	11.984273114623	11.4061097538953	5.91790604616139	9.53140013787187	21.8992491859012	0	0	0	18.7595492920134	0	46.6397398366305	0	0	0	0	0	15.9299438979493	5.96930528795185	9.53140013787187	0	24.3230007837104	41.0762883449335	0	0	0	26.3	0	4.79453718407182	0	11.8872113341132	5.75916487165618	18.405094737549	0	4.9852881309693	30.331835342308	15.9299438979493	4.73686295380005	5.17781131897203	3.17531486205593	13.3528741496599	0	1.03807634164777	0.451602891156462	9.76579766628874	1.62185610355253	0	0	0.25	15	0	2	0	1	1	1	0	1	2	0	3	1	0	1	1	2	3.3435	61.519	5.22184874961636
CHEMBL2088291	O=C1O/C(=C/Br)CN(Cc2ccccc2)[C@H]1c1ccccc1	12.4391008440413	-0.377216553287983	12.4391008440413	0.236961923658352	0.776488080446413	358.235	342.107	357.036440852	112	0	0.332671988708254	-0.427695108461177	0.427695108461177	0.332671988708254	1.09090909090909	1.72727272727273	2.36363636363636	79.9187280928952	10.026716185926	2.34590334136284	-2.34776380811814	2.30123777668435	-2.40787283587622	9.10884200841035	-0.151266790879896	1.91542642095424	670.00121599777	15.3635965517494	11.9840914420855	13.5700879812002	10.7751882454787	7.11574413772953	8.03141966652122	5.20032100884785	5.6581587732437	3.64451755645012	4.15516922896212	2.66194424813513	2.90018100388037	-1.91	148779.613640084	15.0037687484079	6.89983470326806	3.28738508037634	137.885164431623	4.73686295380005	11.8010057008041	0	0	0	5.96930528795185	4.89990973085048	4.79453718407182	0	0	76.5936145825655	11.126902983394	11.5300445368819	6.54475640591258	9.53140013787187	21.8992491859012	0	4.89990973085048	0	12.5865972350605	6.54475640591258	82.5350266706356	0	0	0	0	0	15.9299438979493	17.4139714247149	16.0761565437844	0	17.168743812542	71.4081236872416	0	0	0	29.54	0	4.79453718407182	0	12.0111461170998	18.8486776834813	5.563451491697	5.563451491697	4.9852881309693	48.5309365476929	32.962587765723	4.73686295380005	5.4041052532124	3.26160194633409	16.2384063995969	0	2.12880291005291	0.395549414210129	19.5385120622323	0	1.2830220143613	0	0.166666666666667	22	0	3	0	1	1	2	0	2	3	0	4	3	0	1	1	3	4.023	89.137	5.39794000867204
CHEMBL1173058	O=C1OC(O)C(Cl)=C1Cl	10.3384259259259	-1.36882716049383	10.3384259259259	0.151234567901234	0.538239640981567	168.963	166.947	167.938099284	50	0	0.353306919493076	-0.426137848318498	0.426137848318498	0.353306919493076	1.55555555555556	2.11111111111111	2.22222222222222	35.4980779300013	10.5227398852933	2.2946486311138	-1.97020223247613	2.25964376391365	-2.06638030560364	6.48129701055023	-0.150471683180239	2.92036768964414	186.251769267525	7.01650785794505	4.09698939163576	5.60884728367267	4.12589765768623	2.06878904821058	2.82471799422904	1.41958830634563	2.20475290609546	0.824378960446685	1.65467374742569	0.410765355503942	0.670342655088627	-0.25	109.161778438145	6.86428571428571	2.17214532871972	1.03294280675233	60.8144767208159	9.84339034864076	10.0645727042272	0	6.29002672933521	0	5.96930528795185	0	4.79453718407182	0	0	23.201879780465	0	0	0	14.6379275327126	29.1711850684169	0	0	0	6.29002672933521	0	10.0645727042272	0	0	0	0	0	23.201879780465	17.3658594121278	9.53140013787187	0	0	10.0645727042272	0	0	0	46.53	12.2593320172871	4.79453718407182	0	10.0645727042272	0	0	0	0	0	4.73686295380005	28.3084071753057	4.16435185185185	10.4809567901235	10.3384259259259	8.22382716049383	0	-0.783179012345678	0	-1.36882716049383	0	0	0.25	9	1	3	0	1	1	0	0	0	3	1	5	0	0	0	0	1	0.5508	30.8308	4.60730304674033
CHEMBL2435062	O=C1OC(c2ccc(C(F)(F)F)cc2)C[C@]23OO[C@@]4(C=C12)CCCCC4O3	12.7738885278315	-4.42313384364196	12.7738885278315	0.12749787414966	0.543109769017064	382.334	365.198	382.102808304	144	0	0.415909874161519	-0.453754414815259	0.453754414815259	0.415909874161519	1.07407407407407	1.85185185185185	2.59259259259259	19.4131864484957	9.75140967444934	2.63819643634328	-2.56231018935363	2.54594136435724	-2.65517743117373	5.91843628714298	-0.526633412729711	1.46358531905038	817.629182328291	18.8635965517494	14.2521206616071	14.2521206616071	12.813845587839	8.97530972867064	8.97530972867064	7.50266068297662	7.50266068297662	5.82504848933093	5.82504848933093	4.39406807032312	4.39406807032312	-1.9	1691599.68123394	17.2155867313801	5.55841347504549	2.53809203447465	152.50432750294	9.4737259076001	11.705017198732	0	5.7871111525706	0	12.1456038053953	0	9.68210813732793	18.0588160962806	0	18.5535557598492	43.0346706042321	0	23.6613440324406	37.2146501412086	5.96930528795185	0	0	0	61.8765013711244	0	47.0414958941436	0	0	0	13.1712451430245	0	0	23.4614336392544	30.2197035156276	0	49.3349774857723	35.9145929107496	0	0	0	53.99	35.2011836483949	17.9657823270963	0	18.0978925407436	11.984273114623	31.3951990057012	12.1327341369232	6.07602010683388	0	0	19.2488678141123	49.9841910936987	0	23.8327474853323	0	-0.779065458100902	-1.95392341427312	4.55920763174416	-0.059824005067737	0	0	0.526315789473684	27	0	5	1	4	5	1	0	1	5	0	8	1	1	2	3	6	3.9895	83.95	4.85802838083339
CHEMBL1770273	O=C1OCC=C1CSC(=S)N1CCCC1	11.1473751259763	-0.188220427059713	11.1473751259763	0.188220427059713	0.54251594884714	243.353	230.249	243.038770656	82	0	0.334486680264847	-0.45805598955144	0.45805598955144	0.334486680264847	1.53333333333333	2.26666666666667	2.86666666666667	32.1811252724382	10.3164161331168	2.19480192448703	-2.16674872340481	2.19748980998821	-2.23345654117357	8.22561203640522	-0.13532624714081	1.77265234626378	308.54424922924	10.6733621074374	8.40019771366432	10.0331908755198	7.2708569478291	5.05038599555296	6.44423284567031	3.57656185980377	5.18572716733017	2.52175676052001	4.09400030694042	1.64230928087141	2.88148819858644	-0.55	4734.29104326948	10.951042092144	4.98510560075561	2.72243603351847	98.8392559904804	9.63677268465053	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	18.9176633526859	24.4154709486412	0	9.53140013787187	34.2695977659486	0	4.89990973085048	0	12.841643245852	25.4492483830849	11.6491246369032	0	0	0	0	0	23.9797583924378	40.6389974874462	9.53140013787187	0	12.841643245852	11.6491246369032	0	0	0	29.54	0	4.79453718407182	0	5.96930528795185	12.3597355712597	22.9831514274534	12.841643245852	11.7618849493911	6.07602010683388	4.89990973085048	16.9547363968467	5.73177878558831	6.8595455404384	13.3565465167548	0	0.751432350718065	0.458770313681028	0	4.29048044217687	2.55144605064248	0	0.6	15	0	3	0	2	2	0	0	0	4	0	5	2	0	1	1	2	1.5835	64.905	3.94431593508059
CHEMBL1770275	O=C1OCC=C1CSC(=S)N1CCOCC1	11.1823751259763	-0.21085417191568	11.1823751259763	0.21085417191568	0.539881562301866	259.352	246.248	259.033685276	88	0	0.334486680265005	-0.45805598955144	0.45805598955144	0.334486680265005	1.5	2.25	2.875	32.1811254125006	10.3163668298559	2.19112119209582	-2.27997981256957	2.1759474054672	-2.38232367901515	8.22560806218049	-0.135327045352563	1.76380966226441	324.025831548963	11.380468888624	8.80844600412819	10.4414391659836	7.7708569478291	5.12773626474258	6.52158311485994	3.48182751431302	5.09099282183942	2.42677831493304	3.99902186135345	1.48852985764369	2.72770877535871	-0.59	7182.1615332547	11.8826536374983	5.65311996755588	2.96098043966628	103.952801219987	14.3736356384506	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	6.07602010683388	24.4154709486412	13.2137639290258	14.2682630916719	34.2695977659486	0	4.89990973085048	0	0	38.6630123121107	11.6491246369032	0	0	0	0	0	23.9797583924378	53.852761416472	14.2682630916719	0	0	11.6491246369032	0	0	0	38.77	0	4.79453718407182	0	5.96930528795185	12.3597355712597	36.1969153564792	11.7618849493911	0	6.07602010683388	4.89990973085048	21.6915993506468	10.9072543199379	6.81787887377173	13.2977965167549	0	0.722786517384732	0.395320242294449	0	1.81672760770975	3.54223592214664	0	0.6	16	0	4	0	2	2	0	0	0	5	0	6	2	0	1	1	2	0.8199	66.49	4.31131327571588
CHEMBL1770271	O=C1OCC=C1CSC(=S)NC1CC1	11.0538377110103	-0.202109315948601	11.0538377110103	0.202109315948601	0.582044544098996	229.326	218.238	229.023120592	76	0	0.334486679344683	-0.45805598955387	0.45805598955387	0.334486679344683	1.71428571428571	2.5	3.07142857142857	32.1811241523835	10.316432320263	2.22522029156988	-2.0424126784245	2.21226049474468	-2.20752811567354	8.22614434210169	-0.135325912704938	1.69995922550297	297.187079632337	9.96625532625089	7.6161208249809	9.24911398683635	6.75402019542349	4.54949538129184	5.94334223140919	3.32256814029303	4.97483336661319	2.06444014682042	3.37122629656586	1.09113088930549	2.20687297739393	-0.55	2923.91655401591	9.98447635923899	4.31460570575135	2.71758711374096	92.2643423894885	10.0536515578064	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	23.9797583924378	18.9176633526859	17.367798965964	0	9.53140013787187	34.2695977659486	0	5.31678860400633	0	18.883484075	12.3597355712597	11.6491246369032	0	0	5.31678860400633	0	0	23.9797583924378	28.6914157739185	9.53140013787187	0	12.841643245852	11.6491246369032	0	0	0	38.33	0	4.79453718407182	0	5.96930528795185	18.4015764004077	9.89363861562824	24.6035281952431	0	6.07602010683388	5.31678860400633	16.9547363968467	5.56792887062232	6.61301776266062	11.0538377110103	3.20770030234316	0.731432350718065	0.420298091458806	0.582878873771731	4.24201105442177	0.414228316326531	0	0.555555555555556	14	1	3	1	1	2	0	0	0	4	1	5	3	1	0	1	2	1.2397	60.2557	3.93233411802575
CHEMBL1770279	O=C1OCC=C1CSC(=S)NCc1ccccc1	11.1986415469284	-0.228370950104356	11.1986415469284	0.228370950104356	0.675954349160556	279.386	266.282	279.038770656	94	0	0.334486679344932	-0.458055989553869	0.458055989553869	0.334486679344932	1.38888888888889	2.16666666666667	2.83333333333333	32.1811245513975	10.2089713345962	2.16260331095411	-2.06717284226654	2.14420839715652	-2.18175711599376	8.22607847071362	-0.135326646813665	1.71113317447574	471.139405107021	12.7946824509971	9.71841512055285	11.3514082824083	8.75402019542349	5.56211404947881	6.95596089959616	3.74310882899409	5.39537405531424	2.44478932445625	3.80454834840098	1.47625024928752	2.42172531062266	-1.33	18812.7875565456	13.1099336512411	6.56184826928394	3.85408342939135	115.597383520289	10.0536515578064	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	54.3115937347459	11.6394715985309	17.8707145427286	0	9.53140013787187	34.2695977659486	0	5.31678860400633	0	6.54475640591258	12.3597355712597	47.5444114709082	0	0	5.31678860400633	0	0	23.9797583924378	22.6495749447705	16.0761565437844	0	5.563451491697	41.9809599792112	0	0	0	38.33	0	4.79453718407182	0	5.96930528795185	28.7981305928005	0	17.3253364410881	6.07602010683388	30.331835342308	5.31678860400633	16.9547363968467	5.51244602973319	6.64684641912321	11.1986415469284	3.15279289493575	1.87852109053498	0.340534158235277	10.0437870547796	1.80073648904006	1.0923609833562	0	0.230769230769231	18	1	3	0	1	1	1	0	1	4	1	5	4	0	0	0	2	2.2775	77.3797	4.86264588862927
CHEMBL1770276	O=C1OCC=C1CSC(=S)Nc1ccccc1	11.1776060127142	-0.236100823045267	11.1776060127142	0.236100823045267	0.671528399812884	265.359	254.271	265.023120592	88	0	0.334486680950573	-0.458055989549618	0.458055989549618	0.334486680950573	1.41176470588235	2.17647058823529	2.82352941176471	32.1811244566556	10.3122393395575	2.16342947724852	-2.06185488202689	2.1675208712186	-2.07738526952036	8.23027014752756	-0.135326378560555	1.80299958560161	456.833249929673	12.0875756698105	9.01130833936631	10.6443015012218	8.25402019542349	5.10500726829226	6.49885411840961	3.39498228253176	5.04724750885192	2.18530331046312	3.46051134504497	1.33054836324953	2.33749482871553	-1.33	11139.3834118871	12.1355097774686	5.83780145356928	3.57381120599792	109.232441405892	10.0536515578064	10.9274160500719	0	0	0	5.96930528795185	0	4.79453718407182	0	0	42.1788595978226	18.2087542437571	17.0133444114996	0	9.53140013787187	39.9569840406322	0	0	0	0	17.676524175266	41.9809599792112	0	0	5.31678860400633	5.68738627468356	0	23.9797583924378	22.6495749447705	9.53140013787187	0	0	41.9809599792112	0	0	0	38.33	0	4.79453718407182	0	5.96930528795185	22.2533741868879	5.68738627468356	11.7618849493911	6.07602010683388	30.331835342308	5.31678860400633	16.9547363968467	5.45730858952856	6.60529667422525	11.1776060127142	3.09575585789872	1.63906457336021	0.316974809985723	9.69999128121558	1.79212679516251	0.382542072575893	0	0.166666666666667	17	1	3	0	1	1	1	0	1	4	1	5	3	0	0	0	2	2.5998	74.1627	3.73037032564245
CHEMBL4454240	O=C1OCC[C@@H]1NC(=S)SCCOc1ccc([N+](=O)[O-])cc1	11.2739293661616	-0.460550456752345	11.2739293661616	0.023659674248773	0.275529122044395	342.398	328.286	342.034413548	118	0	0.328224666171544	-0.492716343635395	0.492716343635395	0.328224666171544	1.5	2.22727272727273	2.81818181818182	32.1811248733347	10.2534303777464	2.26251732140586	-2.10789185428186	2.17376965370076	-2.35286048260866	8.22495862527355	-0.384451921927047	1.64748917483035	564.053806243624	15.9493829893763	11.5201300994413	13.1531232612968	10.5585506480638	6.53236706406359	7.92621391418095	4.38848770476334	6.16032608695255	2.86020483193936	4.08243999232192	1.76879371996762	2.73870692278134	-1.87	105372.748580811	16.4996495832147	7.94641265118061	4.84696248413238	136.053507504479	14.7905145116064	16.1118867479908	0	0	5.68738627468356	5.96930528795185	10.1143182687656	4.79453718407182	0	0	23.9797583924378	12.1327341369232	24.306409366596	18.1370749778435	19.1915741404896	39.9569840406322	0	5.31678860400633	0	12.462662452074	18.9666175357726	34.379786542612	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	23.9797583924378	40.2216087872491	9.53140013787187	10.1143182687656	6.42082162292601	24.2654682738464	0	0	0	90.7	4.92331104881767	14.9088554528374	0	17.6985323917834	35.4574850775415	0	23.8946190863143	12.1327341369232	0	5.31678860400633	21.6915993506468	10.817311271523	6.50490319366447	21.3333315867832	13.456516094216	0.023659674248773	0.888374400530301	5.52622711984697	0.623837635900851	0.825839023286471	0	0.384615384615385	22	1	7	0	1	1	1	0	1	7	1	9	6	0	1	1	2	1.8968	86.1471	4.48784946307797
CHEMBL4449008	O=C1OCC[C@@H]1NC(=S)SCCOc1ccccc1[N+](=O)[O-]	11.2839238186511	-0.485742965715008	11.2839238186511	0.067682772591232	0.275529122044395	342.398	328.286	342.034413548	118	0	0.328224666171544	-0.485921378777671	0.485921378777671	0.328224666171544	1.54545454545455	2.31818181818182	3	32.1811248734213	10.2534295215805	2.26334219206215	-2.1086329019536	2.25396941648053	-2.35289258267974	8.22495907120877	-0.385426564834783	1.71829237825403	581.303806243624	15.9493829893763	11.5201300994413	13.1531232612968	10.5753874004694	6.5383501282073	7.93219697832465	4.36231124857086	6.13414963076006	2.86345432754835	4.0856894879309	1.8268709298389	2.79678413265262	-1.87	106039.736243839	16.4996495832147	7.94641265118061	4.567094032752	136.053507504479	14.7905145116064	10.3623749147069	5.74951183328391	0	0	11.6566915626354	10.1143182687656	4.79453718407182	0	0	36.112492529361	6.06636706846161	18.2400422981344	18.1370749778435	19.1915741404896	39.9569840406322	0	5.31678860400633	0	12.462662452074	18.9666175357726	34.379786542612	0	5.74951183328391	10.0536515578064	5.68738627468356	5.74951183328391	23.9797583924378	40.2216087872491	9.53140013787187	10.1143182687656	6.42082162292601	24.2654682738464	0	0	0	90.7	4.92331104881767	14.9088554528374	0	30.0549261895802	23.1010912797447	0	17.8282520178527	18.1991012053848	0	5.31678860400633	21.6915993506468	10.7064720059012	6.43779202884858	21.6307423401612	13.7455405121684	-0.067682772591232	0.449151001832731	5.81697083322742	0.60341606298677	0.677597987464891	0	0.384615384615385	22	1	7	0	1	1	1	0	1	7	1	9	6	0	1	1	2	1.8968	86.1471	4.62015082123717
CHEMBL465763	O=C1OC[C@@H]2Cc3cc4c(cc3[C@@H](c3ccc5c(c3)OCO5)[C@@H]12)OCO4	12.5354492630385	-0.191441798941799	12.5354492630385	0.094675925925926	0.735469066159798	352.342	336.214	352.094688232	132	0	0.309834697041951	-0.465100331301198	0.465100331301198	0.309834697041951	0.807692307692308	1.53846153846154	2.38461538461538	16.7010244938882	9.67309266486798	2.47683547311359	-2.33107442126501	2.50868034577985	-2.31054124244846	5.78101545746954	-0.141189701948461	1.53951612871479	936.138916894238	17.2503478976976	13.8967190210464	13.8967190210464	12.7759895832781	8.7635969964296	8.7635969964296	7.11467980634732	7.11467980634732	5.78614225437227	5.78614225437227	4.61112654741604	4.61112654741604	-2.89	3018755.46768433	14.2973562733992	5.0639696440151	1.89556157653526	149.113957874195	23.6843147690002	0	22.9980473331356	13.5858846121997	0	5.96930528795185	4.79453718407182	0	0	0	6.06636706846161	47.3766443718634	11.8358120923228	12.5247880106743	28.4788519530721	5.96930528795185	0	0	11.8358120923228	12.3387276690874	20.1927665767126	47.022189817399	0	22.9980473331356	18.9474518152002	0	22.9980473331356	0	26.1620718646644	15.9522217607979	11.8358120923228	22.6082605212524	30.331835342308	0	0	0	63.22	0	4.79453718407182	0	37.3089080386357	6.60688196451292	40.5457719394556	5.563451491697	0	24.2654682738464	6.06636706846161	23.6843147690002	27.5133804030999	0	12.5354492630385	0	3.32647911942555	2.72986685878055	9.98162572436382	0.808960144242882	0.937571820382066	0	0.35	26	0	6	1	3	4	2	0	2	6	0	6	1	0	1	1	6	2.6212	88.6160000000001	7.1511952989482
CHEMBL2035438	O=C1S/C(=C\c2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Cl)cc1	13.0380279807396	-0.287106953892668	13.0380279807396	0.219262093726379	0.283348209264239	430.916	415.796	430.0542764	146	0	0.293368222988503	-0.267947200328806	0.293368222988503	0.267947200328806	0.866666666666667	1.46666666666667	2.1	35.4956921945114	10.0187404718749	2.34799955302895	-2.12207942716162	2.35957814925464	-2.2696307893729	8.18016388704437	-0.12265150693045	1.57676160816931	1294.69262667812	20.6645614600706	15.7097968160524	17.2822223429986	14.597356788324	9.37310517765716	10.5675662315941	6.95409837253903	8.38372555637211	5.03231333480655	6.19168137345035	3.56791704432207	4.51396707995291	-3.15	11548990.0980573	18.851896561235	7.5933715983917	3.3611136606688	181.710004878785	0	0	0	0	11.1463914425238	0	14.4889840989941	4.98397852094721	0	0	60.1318764379254	53.2302763134654	15.7950817426709	22.4832943550351	9.58907436814364	62.3910862531434	0	9.88388825179769	0	6.54475640591258	0	93.8510776325647	0	0	0	4.79453718407182	0	23.3628248396236	21.0302796943215	11.3392935899844	0	11.126902983394	77.7015413354294	5.02263331374133	27.881869970996	0	50.27	0	9.58907436814364	0	17.6911478484364	9.92776982763137	44.6946377969472	4.89990973085048	12.1327341369232	66.73969079145	0	16.5849184111797	0	6.89689629093208	32.0079167292985	2.23101467881879	3.44596229520091	-0.287106953892668	22.7786063062452	1.81855967078189	0.219262093726379	0	0.041666666666667	30	0	4	0	1	1	3	1	4	4	0	6	3	0	1	1	5	6.27790000000001	122.215	4.88605664769316
CHEMBL2035437	O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Br)cc1	13.0548318216175	-0.265839592781557	13.0548318216175	0.252929644851767	0.254702632671592	475.367	460.247	474.00376082	146	0	0.293368222976403	-0.26794720032883	0.293368222976403	0.26794720032883	0.866666666666667	1.46666666666667	2.1	79.9187312867461	10.0187426081177	2.34796904015073	-2.12237891266	2.35965499901381	-2.26965514152955	9.1030024500496	-0.122651701809385	1.57676160816931	1294.69262667812	20.6645614600706	15.7097968160524	18.1122899360948	14.597356788324	9.37310517765716	10.9826000281422	6.95409837253903	8.86296530469182	5.03231333480655	6.4683705711491	3.56791704432207	4.65231167880229	-2.96	11548990.0980573	19.0302819109363	7.70262933074477	3.42091423349658	185.274286257545	0	0	0	0	11.1463914425238	0	14.4889840989941	4.98397852094721	0	0	64.4608804456422	53.2302763134654	15.245167944762	22.4832943550351	9.58907436814364	66.7200902608603	0	9.88388825179769	0	6.54475640591258	0	93.3011638346558	0	0	0	4.79453718407182	0	27.6918288473405	21.0302796943215	11.3392935899844	0	11.126902983394	82.1742608512618	0	27.881869970996	0	50.27	0	9.58907436814364	0	17.6911478484364	4.90513651389005	49.1673573127796	4.89990973085048	0	78.8724249283732	15.9299438979493	4.98397852094721	0.955303857453202	4.38712134878704	32.0930504741545	1.65616028124213	3.52776341560342	-0.265839592781557	23.3071986979466	1.832170781893	0.257070735701688	0	0.041666666666667	30	0	4	0	1	1	3	1	4	4	0	6	3	0	1	1	5	6.38700000000001	124.905	5.06550154875643
CHEMBL2035439	O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(F)cc1	13.147487232754	-0.357196142546799	13.147487232754	0.111237402368355	0.315733903959251	414.461	399.341	414.08382694	146	0	0.29336822303761	-0.267947200328708	0.29336822303761	0.267947200328708	0.866666666666667	1.46666666666667	2.1	32.1666667332531	10.0187336474576	2.34812091078816	-2.12108764161048	2.3588597281953	-2.26990145765074	8.18016194057804	-0.122651690275832	1.57676160816931	1294.69262667812	20.6645614600706	15.7097968160524	16.5262933969801	14.597356788324	9.37310517765716	10.1896017585849	6.95409837253903	7.94728977590013	5.03231333480655	5.93970505811086	3.56791704432207	4.38797892228317	-3.51	11548990.0980573	18.5142779974745	7.38780684190095	3.2491522698186	175.57227405483	0	5.8172208410459	0	0	11.1463914425238	0	14.4889840989941	9.37439356862203	0	0	48.5309365476929	53.2302763134654	10.7724484289296	22.4832943550351	13.9794894158185	50.7901463629109	0	9.88388825179769	0	6.54475640591258	0	94.6456651598693	0	0	0	9.18495223174664	0	11.7618849493911	21.0302796943215	11.3392935899844	5.8172208410459	11.126902983394	77.7015413354294	0	27.881869970996	0	50.27	0	13.9794894158185	0	23.5083686894823	10.468588005587	39.1311863052502	17.0326438677737	18.2087542437571	48.5309365476929	0	4.98397852094721	13.147487232754	0.920194607163853	31.7646774582815	1.50121236457546	3.21224480833656	-0.705066985328355	21.2683423299556	1.779670781893	0.111237402368355	0	0.041666666666667	30	0	4	0	1	1	3	1	4	4	0	6	3	0	1	1	5	5.76360000000001	117.163	4.56703070912559
CHEMBL3359329	O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1CCCl	13.1297288359788	-0.574285399344924	13.1297288359788	0.118399392164273	0.526852599599193	395.846	377.702	395.103669116	142	0	0.327836358251842	-0.507954773071505	0.507954773071505	0.327836358251842	1.14285714285714	1.96428571428571	2.75	35.4956636825679	9.88569267008525	2.51796292941895	-2.35614530205026	2.43829687970515	-2.43628547262993	6.1819057389387	-0.127984387593134	1.73451508249372	1109.22380527374	19.4134846045141	14.9309248758927	15.6868538219112	13.5965554505246	9.17910682796449	9.71362931178933	7.1489593733798	7.52692384638902	5.62844810186288	5.79747895280858	4.46100127334496	4.63003212429066	-2.99	4480949.63384933	17.1317825849257	6.27490812651621	2.34062936324633	165.8624662916	10.0905059157879	17.8331934915798	0	0	5.90717972935151	6.03111451233807	14.5943566457728	4.79453718407182	0	11.6009398902325	30.331835342308	29.3260041887788	35.4424344007384	0	14.6956017629844	34.4421590640031	0	14.7837979826482	0	18.5045032812219	12.4247598508829	65.3517675259353	0	5.74951183328391	0	4.79453718407182	5.74951183328391	11.6009398902325	50.2952202992093	11.2153588069978	0	22.8626718073904	48.5309365476929	0	10.9029249320811	0	76.64	12.0836816582959	14.6956017629844	0	30.1125659258564	6.42082162292601	27.7237559103235	4.89990973085048	23.0990109362353	30.331835342308	4.98397852094721	11.6009398902325	0	5.82607898339079	32.4381029366479	11.0716631141114	3.65158165889813	0.099890769770821	13.3792643273044	0.456370464852608	0.188158856135046	0	0.238095238095238	28	2	6	0	2	2	2	1	3	3	2	7	3	0	1	1	5	3.3906	105.4085	4.65169513695184
CHEMBL3359328	O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1Cc1ccc(Br)cc1	13.6604771352986	-0.590737538842699	13.6604771352986	0.122199658489792	0.382414848504859	502.368	482.208	501.0688036	164	0	0.328117261040026	-0.507954773071505	0.507954773071505	0.328117261040026	1	1.78787878787879	2.57575757575758	79.9187313290256	9.88560656958185	2.52021197995485	-2.35625823087003	2.44205875827336	-2.4360504214788	9.10300000998183	-0.128543318421453	1.47415088657988	1412.08686872823	22.689505486453	17.5332191714647	19.1192157105794	16.008040390847	10.7757484181959	11.5687466877532	8.52095040283348	9.43662593162517	6.5742712116752	7.10293672471343	5.08858749152029	5.35292024803941	-3.58	62839199.1299487	20.0571435873837	7.48774778143884	3.14506723861316	198.118899762027	10.0905059157879	17.8331934915798	0	0	5.90717972935151	6.03111451233807	14.5943566457728	4.79453718407182	0	0	58.3945133771806	47.022189817399	27.4903940656879	6.54475640591258	14.6956017629844	38.77116307172	0	14.7837979826482	0	25.0492596871345	0	99.6534068073112	0	5.74951183328391	0	4.79453718407182	5.74951183328391	15.9299438979493	37.8704604483264	17.7601152129104	0	28.4261232990874	77.2691243373717	0	10.9029249320811	0	76.64	12.0836816582959	14.6956017629844	0	24.2325624808861	6.42082162292601	37.7599269178529	4.89990973085048	23.0990109362353	54.5973036161545	20.9139224188966	0	0.941720983318553	3.42340618596699	33.6996856949468	11.2234336041177	4.56364865226698	-0.068538365886625	21.1239228916961	0.454438040648358	0.221615646258503	0	0.153846153846154	33	2	6	0	2	2	3	1	4	3	2	7	3	0	1	1	6	5.1145	127.6675	5.0395292224657
CHEMBL3359327	O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1c1ccc(Cl)cc1	13.6508254598136	-0.641450774754347	13.6508254598136	0.106309628789788	0.427416708873077	443.89	425.746	443.103669116	158	0	0.332457481227991	-0.507954773071493	0.507954773071493	0.332457481227991	0.96875	1.75	2.53125	35.4956919844036	9.88558853731743	2.52640399891388	-2.35583381802	2.44798860532809	-2.43616618533556	6.30467314707279	-0.119721358954313	1.54918415471735	1395.34173593798	21.9823987052664	16.8261123902781	17.5820413362966	15.5248771432526	10.3295740593357	10.707538532345	8.1201661508415	8.55660193131348	6.31989057012791	6.57186688546739	4.94371286871278	5.06970102638253	-3.77	39195170.0336331	18.9559466730252	6.86758701561881	2.65982754831229	188.189676268871	10.0905059157879	17.8331934915798	0	0	5.90717972935151	6.03111451233807	9.6944469149223	9.6944469149223	0	0	41.9327752325406	53.5914724626253	28.0403078635968	5.68738627468356	14.6956017629844	40.1295453386867	0	9.88388825179769	0	18.5045032812219	4.89990973085048	94.6398691135231	0	5.74951183328391	4.89990973085048	10.4819234587554	5.74951183328391	11.6009398902325	32.9705507174759	11.2153588069978	0	22.8626718073904	72.7964048215393	5.02263331374133	10.9029249320811	0	76.64	12.0836816582959	14.6956017629844	0	17.6878060749735	17.1308412113509	27.7237559103235	4.89990973085048	47.3644792100818	30.331835342308	4.98397852094721	11.6009398902325	0	6.00616630062203	33.4956046277556	11.7137915022446	4.0725248803225	-0.159054600235155	19.8954460010426	0.419965732692254	0	0	0.12	32	2	6	0	2	2	3	1	4	3	2	7	2	0	1	1	6	5.0098	121.9135	4.98716277529483
CHEMBL3359326	O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1c1cccc(C(F)(F)F)c1	13.678615047871	-4.61573865467576	13.678615047871	0.004637468445188	0.381072893114472	477.442	459.298	477.130026096	176	0	0.415985868017459	-0.507954773071493	0.507954773071493	0.415985868017459	0.942857142857143	1.71428571428571	2.48571428571429	19.4131892600627	9.88556000231277	2.52942240161895	-2.35589071385792	2.4524157219969	-2.43618645470196	6.2164727924222	-0.137211553493949	1.5193938751161	1510.50199505056	24.4823987052664	18.0820413362966	18.0820413362966	16.7362020086578	10.957538532345	10.957538532345	8.6918367879369	8.6918367879369	6.66674548798099	6.66674548798099	5.17487513913924	5.17487513913924	-4.27	122929060.744003	21.2758219038535	7.36313979863314	3.18434588990049	196.747958365165	10.0905059157879	17.8331934915798	0	0	5.90717972935151	12.2074130297815	9.6944469149223	9.6944469149223	13.1712451430245	0	36.3982024107697	47.5251053941637	23.0176745498555	11.2508377663806	27.8668469060088	28.5286054484542	0	9.88388825179769	0	24.6808017986654	4.89990973085048	95.1806872914788	0	5.74951183328391	4.89990973085048	23.6531686017799	5.74951183328391	0	32.9705507174759	17.3916573244413	0	28.4261232990874	72.7964048215393	0	10.9029249320811	0	76.64	35.761725909126	27.8668469060088	0	17.8577197308935	11.2573794865455	33.4990202915518	29.1653780046969	12.1327341369232	24.2654682738464	4.98397852094721	0	39.9759399364711	0	32.807057775411	11.0365757488979	1.92032818652408	-0.592222030047606	15.8344308014027	-4.3987770853258	0	0	0.153846153846154	35	2	6	0	2	2	3	1	4	3	2	9	2	0	1	1	6	5.3752	121.9055	4.95078197732982
CHEMBL573201	O=C1c2[nH]cc(-c3ccc(O)cc3)c2-c2nccc3c[nH]c1c23	12.7240494037121	-0.055066347526665	12.7240494037121	0.055066347526665	0.443152985573421	301.305	290.217	301.085126592	110	0	0.226232484122431	-0.507966244850959	0.507966244850959	0.226232484122431	0.956521739130435	1.73913043478261	2.56521739130435	16.2546772529613	9.90736064078087	2.30726819249469	-2.13264409975454	2.42447243130941	-2.09564367235855	6.24948216380874	0.102743208814151	1.86882533360812	1087.36284216983	15.5516772849483	11.9214776349808	11.9214776349808	11.2371834430179	7.25761284183237	7.25761284183237	5.61580948241004	5.61580948241004	4.35463399787477	4.35463399787477	3.29248638374746	3.29248638374746	-3.34	504701.038093811	12.228616116311	4.10329183975244	1.5051421443259	130.180091699442	15.0744844367351	5.74951183328391	0	5.78324494636494	0	0	9.77851570501903	0	0	0	12.1327341369232	23.7625526970818	40.4898821271628	17.0817839845454	9.90106457891253	16.5556933752945	0	14.9519355628416	0	0	0	60.3102220468442	0	28.1337943032234	0	0	5.74951183328391	0	25.8417079040473	0	0	16.1823931737687	48.9223660571473	0	33.156730898869	0	81.77	0	9.90106457891253	0	11.5327567796488	11.3878559896969	33.156730898869	0	18.3295777085363	30.592788348611	14.9519355628416	0	0	0	23.3945520876063	11.3211765001506	4.56933767951625	0.155468002015621	8.81972354835721	5.40640884902068	0	0	0	23	3	5	1	0	1	1	3	4	3	3	5	1	0	0	0	5	3.475	86.4137	4.0515870342214
CHEMBL573179	O=C1c2[nH]cc3c2C(=NCC3)c2[nH]cc(-c3ccc(O)cc3)c21	12.9734407281431	-0.007939814814815	12.9734407281431	0.007939814814815	0.505081798281166	303.321	290.217	303.100776656	112	0	0.212230615656159	-0.507966244850844	0.507966244850844	0.212230615656159	1	1.78260869565217	2.60869565217391	16.2546784868178	9.8535299627776	2.35660292989103	-2.19545871646101	2.36741405984793	-2.24000100919754	6.3112142636507	0.102941302546193	1.76715328657514	989.950741144994	15.5516772849483	12.1809906589746	12.1809906589746	11.2371834430179	7.54718664076717	7.54718664076717	5.8725894596927	5.8725894596927	4.5991310916406	4.5991310916406	3.52178791677048	3.52178791677048	-3.08	504395.66010096	12.4626169729645	4.2253285620182	1.56025783865174	131.263096862282	15.0744844367351	5.74951183328391	0	5.78324494636494	0	0	9.78694191670749	0	0	0	12.1327341369232	29.6804587432432	30.0653465325327	22.6629924841646	9.90106457891253	11.4949299491356	0	9.96795704189442	4.99240473263567	6.42082162292601	6.54475640591258	64.7373658818605	0	16.8764148166779	0	0	5.74951183328391	0	33.1141707917833	6.42082162292601	0	32.8727476488597	41.6515601497083	0	11.126902983394	0	81.24	0	9.90106457891253	0	11.5327567796488	11.2573794865455	46.6249969932457	0	12.1327341369232	24.5264212801494	14.9603617745301	0	0	0	23.9832010844461	9.46639226495873	6.78617919710227	0.198015155072335	6.86653386663307	4.62942063713303	0.736924461321106	0	0.111111111111111	23	3	5	1	1	2	1	2	3	3	3	5	1	0	0	0	5	2.6533	86.3287	4.19586056766465
CHEMBL457826	O=C1c2[nH]cc3c2C(=NCC3)c2c(-c3ccc(O)cc3)c[nH]c21	12.7481423742336	-0.021177458637776	12.7481423742336	0.021177458637776	0.505081798281166	303.321	290.217	303.100776656	112	0	0.226219608694735	-0.507966244850959	0.507966244850959	0.226219608694735	1	1.73913043478261	2.56521739130435	16.2546780806445	9.84536517126639	2.35630469873716	-2.2029786010541	2.37133211605108	-2.23975488156084	6.31438809754403	0.102474764407999	1.78804853414763	989.950741144994	15.5516772849483	12.1809906589746	12.1809906589746	11.2371834430179	7.54718664076717	7.54718664076717	5.8725894596927	5.8725894596927	4.5991310916406	4.5991310916406	3.52422324833524	3.52422324833524	-3.08	504701.038093811	12.4626169729645	4.2253285620182	1.56025783865174	131.263096862281	15.0744844367351	5.74951183328391	0	5.78324494636494	0	0	9.78694191670749	0	0	0	12.1327341369232	29.6804587432432	35.6287980242297	17.0995409924676	9.90106457891253	11.4949299491356	0	9.96795704189442	4.99240473263567	6.42082162292601	6.54475640591258	64.7373658818605	0	16.8764148166779	0	0	5.74951183328391	0	33.1141707917833	6.42082162292601	0	32.8727476488597	41.6515601497083	0	11.126902983394	0	81.24	0	9.90106457891253	0	11.5327567796488	11.3878559896969	46.4945204900943	0	12.1327341369232	24.5264212801494	9.96795704189442	4.99240473263567	0	0	23.6745435842049	9.49097126199985	6.95721256403796	0.200529730410683	6.99088104686319	4.62291044983956	0.72961802931049	0	0.111111111111111	23	3	5	1	1	2	1	2	3	3	3	5	1	0	0	0	5	2.6533	86.3287	4.63827216398241
CHEMBL3600388	O=C1c2cc(Cl)ccc2OC2c3[nH]c4ccc(O)cc4c3CCN12	12.8156911900563	-0.48197373393802	12.8156911900563	0.073237643822961	0.656634981957696	340.766	327.662	340.061469956	120	0	0.260346620055118	-0.507941387873439	0.507941387873439	0.260346620055118	1.25	2.125	3	35.4956915792487	9.9924931622061	2.3967635266565	-2.39085319220105	2.4155895163477	-2.45132550776249	6.30651236455327	0.002026719270185	1.68037690381091	1010.91167462915	16.4219207729514	12.5445536916373	13.3004826376558	11.6141935407296	7.72286930724121	8.10083378025043	6.10635445014518	6.54279023061717	4.72693944353397	4.96203654632171	3.61966964577225	3.79177266972512	-2.66	610122.190173284	13.7493792457308	4.67511286931681	1.78667072205684	141.95982940767	14.827368869588	11.4990236665678	0	6.22790117073487	5.90717972935151	0	9.6944469149223	0	0	0	11.6009398902325	48.3824755253927	22.470314651735	11.2573794865455	14.6379275327126	28.4110445516651	0	9.88388825179769	0	12.6487227936609	6.54475640591258	58.2416667027534	0	11.4990236665678	4.73686295380005	0	11.4990236665678	11.6009398902325	27.4423517819025	6.42082162292601	0	27.8432693330491	36.3982024107697	5.02263331374133	10.9029249320811	0	65.56	6.22790117073487	9.90106457891253	0	11.6566915626354	29.3011746675608	22.1603044186265	0	35.2317450731585	6.06636706846161	4.98397852094721	16.3378028440326	6.10023014298312	6.01028737232181	17.8833165977296	11.2499052222865	3.38585289465581	0.69746546149324	10.3301654755745	0.226643046107331	0.560578231292517	0	0.166666666666667	24	2	5	0	2	2	2	1	3	3	2	6	0	0	0	0	5	3.6164	89.525	6.39794000867204
CHEMBL3600929	O=C1c2cc(Cl)ccc2SC2c3[nH]c4ccc(O)cc4c3CCN12	12.8823578567229	-0.065307067271353	12.8823578567229	0.030929022843706	0.630001485216956	356.834	343.73	356.038626336	120	0	0.255791044788411	-0.507941387931096	0.507941387931096	0.255791044788411	1.25	2.125	3	35.4956919045926	10.0159915262587	2.38742196560549	-2.38763258972276	2.48705811984999	-2.40760895970962	7.99294380313609	0.071442460324116	1.68037690381091	1013.66656213132	16.4219207729514	12.5445536916373	14.1169792185835	11.6141935407296	7.72286930724121	8.98048659150533	6.10635445014518	7.66483966771354	4.72693944353397	6.28540950608025	3.61966964577225	5.09953668507338	-2.11	610122.190173284	14.2514331721946	4.94280850310238	1.91428568126467	146.969394203529	14.9904156466384	11.1233846462526	0	0	5.90717972935151	0	4.79453718407182	0	0	0	23.3628248396236	48.3824755253927	27.3657981272527	11.2573794865455	9.90106457891253	40.1729295010562	0	9.88388825179769	0	16.6901779114125	6.54475640591258	58.2416667027534	0	5.74951183328391	0	0	5.74951183328391	23.3628248396236	27.4423517819025	6.42082162292601	0	26.989240975283	41.2936858862874	5.02263331374133	10.9029249320811	0	56.33	0	9.90106457891253	0	17.0305643756042	17.1308412113509	27.9131580253733	5.563451491697	29.9609861547759	23.0990109362353	4.98397852094721	11.6009398902325	0	7.72478197108724	19.1976715464993	11.3439731550152	3.92705659835951	0.293975970017637	10.8502901921278	0.775283446712018	0.664744897959184	0	0.166666666666667	24	2	4	0	2	2	2	1	3	3	2	6	0	0	0	0	5	4.3297	94.754	6.43179827593301
CHEMBL3600612	O=C1c2cc(O)ccc2OC2c3[nH]c4ccc(O)cc4c3CCN12	12.7632220542538	-0.520522486772487	12.7632220542538	0.044384965533505	0.593816056040151	322.32	308.208	322.095356928	120	0	0.260432503758983	-0.507941387873439	0.507941387873439	0.260432503758983	1.125	1.91666666666667	2.79166666666667	16.5113207669417	9.99146044331667	2.39748325424954	-2.39047448015047	2.41706971786978	-2.45110275906096	5.9875880514908	0.00193476592616	1.68037690381091	1007.66656213132	16.4219207729514	12.6138028141281	12.6138028141281	11.6141935407296	7.75749386848657	7.75749386848657	6.14633544965635	6.14633544965635	4.74847621382688	4.74847621382688	3.63543565585761	3.63543565585761	-3.15	610122.190173284	13.3037567457056	4.44146831987582	1.67671591258849	136.450796932985	19.9338962644287	17.2485354998517	0	6.22790117073487	5.90717972935151	0	9.6944469149223	0	0	0	0	48.3824755253927	17.4476813379936	11.2573794865455	19.7444549275533	16.8101046614326	0	9.88388825179769	0	12.6487227936609	6.54475640591258	53.2190333890121	0	17.2485354998517	4.73686295380005	0	17.2485354998517	0	32.5488791767432	6.42082162292601	0	27.8432693330491	36.3982024107697	0	10.9029249320811	0	85.79	6.22790117073487	15.0075919737532	0	17.4062033959193	24.2785413538195	22.1603044186265	12.1327341369232	23.0990109362353	6.06636706846161	4.98397852094721	4.73686295380005	6.04776100718065	0	17.7550587102125	20.3281885100229	3.19607494541026	0.577622031965016	9.74801824569997	0.158580404383975	0.52202947845805	0	0.166666666666667	24	3	6	0	2	2	2	1	3	4	3	6	0	0	0	0	5	2.6686	86.1798	6.07572071393812
CHEMBL4082860	O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1	13.3440962775295	-0.563420256991685	13.3440962775295	0.058558267863824	0.637728330750689	358.781	350.717	357.997904396	118	0	0.267621194477925	-0.268092744254365	0.268092744254365	0.267621194477925	1	1.70833333333333	2.45833333333333	35.4956918973356	10.1118649395631	2.38123781012406	-2.08365328793262	2.33303904405227	-2.28687138961918	7.14146763514028	0.092578493939739	1.71850315350321	984.510552191229	16.8445705037617	11.993903161927	13.5663286888732	11.5417138956582	6.94214936920375	8.19976665346787	5.1578343331473	6.43082300608043	3.67194728412744	4.74971490463186	2.50698588473397	3.46108563097261	-2.57	497647.276075218	14.9869055513602	5.50521536862576	2.31181524159835	144.681335358346	0	5.8172208410459	5.13155847983933	0	11.814359458703	0	9.58907436814364	14.2743032994725	0	11.3367858779347	23.7336740271557	30.331835342308	15.9661475759042	16.8208309782425	13.9794894158185	39.8836437067096	0	4.98397852094721	0	0	4.89990973085048	69.8113893878784	0	11.2573794865455	4.89990973085048	9.52197352751415	0	22.9377257681672	16.7983379796502	0	5.8172208410459	20.7159773515376	47.8446322496972	5.02263331374133	11.2573794865455	0	50.27	17.6315802997489	13.9794894158185	0	16.2584614632333	10.7165613085898	22.5960953594707	17.4031529463964	29.6455310443124	0	4.98397852094721	11.6009398902325	13.3440962775295	7.0390705209956	30.2238321911596	2.61669471817449	1.70078029444101	-1.61457934684271	10.6345497889869	0	0	0	0	24	0	4	0	1	1	2	1	3	4	0	7	2	0	0	0	4	4.4032	90.1	4.4207882197685
CHEMBL4069656	O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccc(F)cc2)cs1	13.3242550076882	-0.602309145880574	13.3242550076882	0.026418690269701	0.664064862403279	342.326	334.262	342.027454936	118	0	0.267621194477925	-0.268092744254365	0.268092744254365	0.267621194477925	0.875	1.54166666666667	2.29166666666667	32.133491214568	10.1118649382411	2.38126575580651	-2.08349703221853	2.33073498612876	-2.28687603736135	7.14145623359612	0.092577241575769	1.71850315350321	982.510552191229	16.8445705037617	11.993903161927	12.8103997428547	11.5417138956582	6.94214936920375	7.82180218045864	5.1578343331473	5.99438722560845	3.67194728412744	4.49773858929238	2.50698588473397	3.33509747330287	-2.93	497647.276075218	14.6489703518456	5.31133368078779	2.2108985909761	138.54360453439	0	11.6344416820918	5.13155847983933	0	11.814359458703	0	9.58907436814364	18.6647183471473	0	11.3367858779347	0	42.4645694792313	10.9435142621629	16.8208309782425	18.3699044634933	28.2827038164771	0	4.98397852094721	0	0	4.89990973085048	70.6059769151829	0	11.2573794865455	4.89990973085048	13.912388575189	0	11.3367858779347	16.7983379796502	0	11.6344416820918	20.7159773515376	47.8446322496972	0	11.2573794865455	0	50.27	17.6315802997489	18.3699044634933	0	22.0756823042792	11.2573794865455	28.3694297457084	18.1991012053848	17.5127969073891	0	4.98397852094721	0	26.3182477285662	1.11379487906274	30.0321769826694	1.86862339380196	1.37292089233918	-2.07964816758148	9.2072176244753	0	0	0	0	24	0	4	0	1	1	2	1	3	4	0	7	2	0	0	0	4	3.8889	85.048	4.40351286626346
CHEMBL4098395	O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	13.3637561414751	-0.630463415853026	13.3637561414751	0.001931393055131	0.398966150092332	369.333	361.269	369.021954956	128	0	0.268967477690647	-0.268092744254365	0.268967477690647	0.268092744254365	1.03846153846154	1.73076923076923	2.42307692307692	32.1334913491428	10.1118649336849	2.38157880520534	-2.08345764226982	2.33454037898609	-2.28687496786477	7.14146203309723	-0.384431203594633	1.67479055649192	1077.86697178111	18.4219207729514	12.8796488653454	13.6961454462732	12.4523974981812	7.34192230211923	8.22157511337412	5.45492511774352	6.29147801020466	3.90584883563558	4.73164014080052	2.64024352903913	3.46835511760803	-3.46	1226272.23754504	16.0325839915768	5.8126376086758	2.45322820810845	149.031044853964	0	5.8172208410459	5.13155847983933	0	17.5017457333866	0	19.7033926369092	14.2743032994725	0	11.3367858779347	0	30.331835342308	23.0762483990861	21.7441420270601	18.9028004646361	33.9700900911606	0	4.98397852094721	0	0	4.89990973085048	74.9030743429026	0	11.2573794865455	4.89990973085048	15.2093598021977	0	11.3367858779347	21.7216490284679	0	15.9315391098115	20.7159773515376	47.8446322496972	0	11.2573794865455	0	93.41	22.5548913485666	24.093807684584	0	21.9458477379169	11.2573794865455	28.3694297457084	30.331835342308	5.38006277046592	0	4.98397852094721	0	13.3637561414751	1.07997286260183	40.3116111683015	12.5114006240514	1.16716454216163	-1.79059565155032	9.19002364629231	0	0	0	0	26	0	7	0	1	1	2	1	3	6	0	9	3	0	0	0	4	3.658	91.7444	4.39924485036038
CHEMBL4090670	O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccccc2)cs1	13.3222826211004	-0.545496886771237	13.3222826211004	0.075426954732511	0.674645942846124	324.336	315.264	324.036876748	112	0	0.267621194477925	-0.268092744254365	0.268092744254365	0.267621194477925	0.956521739130435	1.69565217391304	2.47826086956522	32.1334911142284	10.11186494014	2.38109028334696	-2.08324432333312	2.32927630745789	-2.28686867314404	7.14145446370897	0.092578655775235	1.74168430650748	936.776242816539	15.9743270157587	11.6932889581074	12.5097855390351	11.1478670455408	6.84248353017618	7.72213634143107	5.01696671210094	5.85351960456208	3.60151468201326	4.42730598717819	2.49525012427745	3.32336171284635	-2.86	352271.17054704	13.778965852886	5.1005027325449	2.15001812564801	134.378069131464	0	5.8172208410459	5.13155847983933	0	11.814359458703	0	9.58907436814364	14.2743032994725	0	11.3367858779347	30.331835342308	18.1991012053848	10.9435142621629	16.8208309782425	13.9794894158185	28.2827038164771	0	4.98397852094721	0	0	4.89990973085048	70.8551231425987	0	11.2573794865455	4.89990973085048	9.52197352751415	0	11.3367858779347	16.7983379796502	0	5.8172208410459	20.7159773515376	53.9109993181588	0	11.2573794865455	0	50.27	17.6315802997489	13.9794894158185	0	16.2584614632333	5.69392799484846	16.5297282910091	23.469520014858	5.38006277046592	30.331835342308	4.98397852094721	0	13.3222826211004	1.20334632464097	30.2036865394306	2.07396872637944	1.8660300138574	-1.56177155713321	13.0591239983911	0	0	0	0	23	0	4	0	1	1	2	1	3	4	0	6	2	0	0	0	4	3.7498	85.09	4.39577394691553
CHEMBL260877	O=C1c2ccccc2-c2c(N3CCNCC3)nc3ccccc3c21	13.0783130196523	0.120911517384732	13.0783130196523	0.120911517384732	0.58655631719524	315.376	298.24	315.137162164	118	0	0.194597561891982	-0.353516144828412	0.353516144828412	0.194597561891982	0.875	1.58333333333333	2.41666666666667	16.1386784636237	10.0141040521755	2.32953274122737	-2.30029098213295	2.4437008091021	-2.4371804868894	6.28182956649562	0.10399943385449	1.86406362414392	973.779946667546	16.0956473593183	13.249904759727	13.249904759727	11.8433365929005	8.36920739008134	8.36920739008134	6.31431534154026	6.31431534154026	4.95796827643626	4.95796827643626	3.82922275905986	3.82922275905986	-2.72	844258.373882898	13.6947272071783	5.14444053550312	1.83334003544104	139.674076057023	10.2166983348568	5.81786277783503	5.78324494636494	0	0	0	4.79453718407182	4.98397852094721	0	0	42.4645694792313	11.6298185601586	48.2556043132061	5.51670071761626	4.79453718407182	22.504032656281	0	10.3007671249535	0	0	31.0789353545008	59.6578395310869	0	11.126902983394	10.2166983348568	5.81786277783503	0	0	36.9462490909625	0	0	15.9214401674658	48.5309365476929	0	22.029827915475	0	45.23	0	4.79453718407182	0	5.78324494636494	0	65.1536193003544	0	0	48.5309365476929	10.2166983348568	4.98397852094721	0	0	20.3308045162509	4.3323755983875	4.53129133597884	1.06859670256992	15.8619099584278	0	3.70835522171832	0	0.2	24	1	4	1	1	2	2	1	3	4	1	4	1	0	1	1	5	2.8558	95.6942	4.92408823851722
CHEMBL1765242	O=C1c2ccccc2-c2nc3[nH]c(=O)[nH]c(=O)c3c(-c3ccc(Cl)cc3Cl)c21	13.1889513871392	-0.684526224069875	13.1889513871392	0.081499748047367	0.439587537292021	410.216	401.144	409.002096508	136	0	0.32684502564379	-0.291285529815497	0.32684502564379	0.291285529815497	0.821428571428571	1.57142857142857	2.32142857142857	35.4968362358522	9.94849646322932	2.33432788152604	-2.12429568672257	2.43929874060839	-2.23369090982676	6.37287663462476	0.10391512687669	2.03662329749412	1453.7828397989	19.5766213113306	13.9693392972374	15.4811971892743	13.4523974981812	8.25293464510719	9.00886359112565	6.34114143484938	7.18477734206197	4.73761347624138	5.28541958751742	3.60114126449764	4.10412631158203	-3.22	3364390.39653825	16.9177819609692	5.88799880370744	2.28425785811638	166.336409720962	0	5.64717722076773	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	9.77851570501903	0	0	53.5337151227731	12.1327341369232	32.2990725942706	16.6436037010103	4.79453718407182	40.0185261620625	0	14.9519355628416	0	0	0	84.474823751507	0	22.3842824699395	11.2490102932555	0	0	23.201879780465	20.7351805092066	0	0	15.9214401674658	52.0536438473749	10.0452666274827	33.417683905172	0	95.68	11.2490102932555	14.3836115522155	0	27.4027311870358	32.9703672753778	0	6.06636706846161	36.3982024107697	0	14.9519355628416	23.201879780465	0	12.4229425921646	46.8319728461607	0.778676671285799	1.30043048906806	-0.257762345679012	11.8126286358888	0	0	0	0	28	2	6	1	0	1	2	2	4	4	2	8	1	0	0	0	5	3.7966	107.3089	5.55284196865778
CHEMBL1765313	O=C1c2ccccc2-c2nc3[nH]c(=O)[nH]c(=O)c3c(-c3ccc(F)cc3)c21	13.4196348335273	-0.692023389602755	13.4196348335273	0.075303760393046	0.480883172909493	359.316	349.236	359.0706194	130	0	0.326845025602197	-0.291285535774942	0.326845025602197	0.291285535774942	0.814814814814815	1.51851851851852	2.25925925925926	19.1421445500279	9.94946531295761	2.32811529524326	-2.10836426532232	2.41870479660004	-2.23330464218702	6.26002467737887	0.103914396285853	2.01517095959291	1384.74925372528	18.7063778233275	13.6687250934178	13.6687250934178	13.0417138956582	8.14728574193591	8.14728574193591	6.22386623688426	6.22386623688426	4.67004037953458	4.67004037953458	3.54480980257143	3.54480980257143	-3.87	2365180.30631938	15.3900089750935	5.31155266251653	2.11400888051343	149.895412670125	0	11.4643980618136	5.78324494636494	0	5.55926689505201	5.68974339820347	19.5570314100381	14.1689307526938	0	0	36.3982024107697	17.6961856286202	16.690354475091	16.6436037010103	9.18495223174664	16.8166463815975	0	14.9519355628416	0	0	0	86.3131450335319	0	22.3842824699395	11.2490102932555	4.39041504767482	0	0	20.7351805092066	0	5.8172208410459	15.9214401674658	58.1200109158365	0	33.417683905172	0	95.68	17.0662311343014	18.7740265998903	0	22.3800978732944	27.9477339616364	0	24.2654682738464	24.2654682738464	0	14.9519355628416	0	13.4196348335273	0	46.443130016278	0.08436507936508	1.29758960065508	-0.703137860082304	12.4584183302568	0	0	0	0	27	2	6	1	0	1	2	2	4	4	2	7	1	0	0	0	5	2.6289	97.2469	5.04575749056068
CHEMBL3895232	O=C1c2ccccc2C(=O)N1CS	11.4943981481481	-0.254074074074074	11.4943981481481	0.131296296296296	0.536692432877068	193.227	186.171	193.019749464	66	0	0.261794722391676	-0.268537925462566	0.268537925462566	0.261794722391676	1.07692307692308	1.53846153846154	1.92307692307692	32.1168813011962	10.1192050150643	2.33249095103057	-2.07450851478701	2.21548457307591	-2.27595887644745	7.79741116196185	0.068454852923986	2.56919433991343	353.956020991476	9.42228525188087	6.72743162987269	7.62185882087261	6.25321885762406	3.81526768718712	4.4477232192208	2.72534143192881	3.00818414440343	2.01960665727918	2.3024493697538	1.36757404063802	1.62446545071326	-1.29	1365.36463187744	8.31466460861152	2.8845651724927	1.05816338368687	80.7583428428502	0	0	0	0	11.814359458703	0	14.4889840989941	0	12.628789148013	0	12.1327341369232	12.1327341369232	0	17.0036913731273	9.58907436814364	24.443148606716	0	4.89990973085048	0	0	5.87678838973336	35.3923712572404	0	0	0	0	0	12.628789148013	22.5910575792868	0	0	20.7159773515376	24.2654682738464	0	0	0	37.38	0	9.58907436814364	0	17.6911478484364	11.126902983394	4.89990973085048	0	24.2654682738464	0	12.628789148013	0	0	3.92303476946334	24.1076234567901	0	0.947314814814816	-0.376851851851851	6.78776769967246	0	0	0	0.111111111111111	13	0	3	0	1	1	1	0	1	3	1	4	1	0	0	0	2	1.1699	50.795	4.1266793981846
CHEMBL2356368	O=C1c2ccccc2C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1	12.45233284973	-0.330920256991685	12.45233284973	0.330920256991685	0.654687646402831	340.791	331.719	340.007326208	112	0	0.26751463284156	-0.268092774858298	0.268092774858298	0.26751463284156	0.91304347826087	1.52173913043478	2.1304347826087	35.4956918246036	10.1192050150643	2.37451073499463	-2.08373196680892	2.32933047315568	-2.28673289259946	7.1414651778582	0.0925900853497	1.71823921654863	898.776242816539	15.9743270157587	11.6932889581074	13.2657144850535	11.1478670455408	6.84248353017618	8.1001008144403	5.01351238840699	6.28650106134012	3.61739732141222	4.69516494191664	2.48318283940419	3.43728258564283	-2.5	354489.55851149	14.1152105024898	5.29567546121801	2.25162597794326	140.51579995542	0	0	5.13155847983933	0	11.814359458703	0	9.58907436814364	9.88388825179769	0	11.3367858779347	35.8664081640789	24.2654682738464	15.9661475759042	16.8208309782425	9.58907436814364	39.8836437067096	0	4.98397852094721	0	0	4.89990973085048	70.0605356152941	0	11.2573794865455	4.89990973085048	5.13155847983933	0	22.9377257681672	16.7983379796502	0	0	20.7159773515376	53.9109993181588	5.02263331374133	11.2573794865455	0	50.27	0	9.58907436814364	0	11.814359458703	26.9750227718231	10.4633612225475	11.3367858779347	36.3982024107697	17.5127969073891	4.98397852094721	11.6009398902325	0	7.14649084982733	30.474081151855	2.84071343068908	2.42427566481138	-0.66184051398337	14.0540571945783	0	0	0	0	23	0	4	0	1	1	2	1	3	4	0	6	2	0	0	0	4	4.2641	90.142	4.34736693191689
CHEMBL2357456	O=C1c2ccccc2C(=O)N1c1nc(-c2ccc(F)cc2)cs1	12.9920203342903	-0.369809145880574	12.9920203342903	0.315300925925926	0.674645942846124	324.336	315.264	324.036876748	112	0	0.267514632841561	-0.268092774858298	0.268092774858298	0.267514632841561	0.91304347826087	1.52173913043478	2.1304347826087	32.1334911142277	10.1192050150643	2.3745402620385	-2.08357590792674	2.3268529153025	-2.28673754861959	7.1414537854595	0.092588826154541	1.71823921654863	898.776242816539	15.9743270157587	11.6932889581074	12.5097855390351	11.1478670455408	6.84248353017618	7.72213634143107	5.01351238840699	5.85006528086813	3.61739732141222	4.44318862657715	2.48318283940419	3.31129442797309	-2.86	354489.55851149	13.778965852886	5.1005027325449	2.15001812564801	134.378069131464	0	5.8172208410459	5.13155847983933	0	11.814359458703	0	9.58907436814364	14.2743032994725	0	11.3367858779347	12.1327341369232	36.3982024107697	10.9435142621629	16.8208309782425	13.9794894158185	28.2827038164771	0	4.98397852094721	0	0	4.89990973085048	70.8551231425987	0	11.2573794865455	4.89990973085048	9.52197352751415	0	11.3367858779347	16.7983379796502	0	5.8172208410459	20.7159773515376	53.9109993181588	0	11.2573794865455	0	50.27	0	13.9794894158185	0	17.6315802997489	21.9523894580818	10.4633612225475	23.469520014858	41.7782651812356	0	4.98397852094721	0	12.9920203342903	1.20334632464097	30.2824259433648	2.05748157596372	2.09641626270955	-1.06873762751198	12.6037138532094	0	0	0	0	23	0	4	0	1	1	2	1	3	4	0	6	2	0	0	0	4	3.7498	85.09	4.42957382164103
CHEMBL4079171	O=C1c2ccccc2C(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	12.4697800489954	-0.477138056898609	12.4697800489954	0.014304520936014	0.408763768257761	351.343	342.271	351.031376768	122	0	0.268967477690647	-0.268092774858298	0.268967477690647	0.268092774858298	0.96	1.56	2.12	32.1334912487797	10.1192050150643	2.37486523444264	-2.08353691284662	2.33092831785353	-2.28673648578467	7.14145958029884	-0.384431132664223	1.67269057801439	991.382043187987	17.5516772849483	12.5790346615258	13.3955312424536	12.0585506480638	7.24225646309165	8.12190927434655	5.31060317300321	6.14715606546435	3.85129887292035	4.67709017808529	2.61644048370935	3.44455207227824	-3.39	873422.233625618	15.1561021269471	5.60307598711952	2.393461163461	144.865509451038	0	0	5.13155847983933	0	17.5017457333866	0	19.7033926369092	9.88388825179769	0	11.3367858779347	12.1327341369232	24.2654682738464	23.0762483990861	21.7441420270601	14.5123854169613	33.9700900911606	0	4.98397852094721	0	0	4.89990973085048	75.1522205703184	0	11.2573794865455	4.89990973085048	10.8189447545229	0	11.3367858779347	21.7216490284679	0	10.1143182687656	20.7159773515376	53.9109993181588	0	11.2573794865455	0	93.41	16.7376705075207	19.7033926369092	0	10.8189447545229	22.3842824699395	4.89990973085048	23.469520014858	41.7782651812356	0	4.98397852094721	0	0	1.16952430818006	40.5932437514794	12.7030025703855	1.92582044288484	-0.795926831706051	12.571002425443	0	0	0	0	25	0	7	0	1	1	2	1	3	6	0	8	3	0	0	0	4	3.5189	91.7864	4.37882371822496
CHEMBL4073161	O=C1c2ccccc2C(=O)N1c1nc(-c2ccccc2)cs1	12.4251244016125	-0.310591038884689	12.4251244016125	0.310591038884689	0.679573003272025	306.346	296.266	306.04629856	106	0	0.26751463284156	-0.268092774858298	0.268092774858298	0.26751463284156	0.818181818181818	1.40909090909091	2.04545454545455	32.1334910139051	10.1192050150643	2.37435804684553	-2.08332390280327	2.32529906173797	-2.28673018015434	7.14145201709087	0.092590248075634	1.74255894815602	851.439300399454	15.1040835277556	11.3926747542878	12.2091713352155	10.7540201954235	6.7428176911486	7.6224705024035	4.87264476736062	5.70919765982176	3.54696471929803	4.37275602446297	2.47144707894767	3.29955866751657	-2.79	250920.650036634	12.9136835365259	4.89028235637169	1.86741210619766	130.212533728538	0	0	5.13155847983933	0	11.814359458703	0	9.58907436814364	9.88388825179769	0	11.3367858779347	42.4645694792313	12.1327341369232	10.9435142621629	16.8208309782425	9.58907436814364	28.2827038164771	0	4.98397852094721	0	0	4.89990973085048	71.1042693700144	0	11.2573794865455	4.89990973085048	5.13155847983933	0	11.3367858779347	16.7983379796502	0	0	20.7159773515376	59.9773663866204	0	11.2573794865455	0	50.27	0	9.58907436814364	0	11.814359458703	16.2584614632333	16.1572892173959	11.3367858779347	24.2654682738464	35.711898112774	4.98397852094721	0	0	1.2928977702192	30.453935500126	2.26282690854119	2.58952538422777	-0.621182077769379	16.5219965146552	0	0	0	0	22	0	4	0	1	1	2	1	3	4	0	5	2	0	0	0	4	3.6107	85.132	4.35713994741551
CHEMBL4169901	O=C1c2ccccc2C(=O)c2c(-c3ccc(Br)cc3)coc21	12.7542359536407	-0.242072520366171	12.7542359536407	0.126498842592593	0.506789583429307	353.171	344.099	351.973506248	106	0	0.229213339397893	-0.459372155683473	0.459372155683473	0.229213339397893	0.772727272727273	1.40909090909091	2.09090909090909	79.9187311549594	9.85407346898043	2.34549841509846	-2.13463996028597	2.35680353073356	-2.19116765415976	9.10299721976458	0.096031637617153	1.94255234368032	919.760256708215	15.2672202345721	11.2988617671074	12.8848583062222	10.6647037979464	6.72444954142628	7.51744781098363	5.06422663749964	5.97990216629133	3.79586038664946	4.32452589968769	2.72841919076352	2.99275194728264	-2.46	208212.064030756	13.2201443003034	4.78106052279793	1.80639104257853	134.254565676695	4.41715093705335	0	11.5434923652394	5.78324494636494	0	0	9.58907436814364	0	0	0	52.328146308719	17.6961856286202	21.1630739909234	11.8266144873361	14.006225305197	27.4964337906792	0	0	0	0	0	81.7174209531298	0	11.126902983394	0	0	0	15.9299438979493	11.5664898927299	0	0	32.0396762621091	63.6839699962177	0	11.126902983394	0	47.28	0	9.58907436814364	0	17.3267373116043	22.253805966788	10.0361710075294	6.26316299563906	24.2654682738464	24.2654682738464	15.9299438979493	4.41715093705335	6.37489510400247	3.38194450485148	25.2530500965818	0	2.67275410472831	-0.2851396499958	14.3707649252436	1.48173091458806	0	0	0	22	0	3	1	0	1	2	1	3	3	0	4	1	0	0	0	4	4.4845	85.151	5.58335949266172
CHEMBL4161974	O=C1c2ccccc2C(=O)c2c(-c3ccc(F)cc3)coc21	13.0587536064191	-0.366795301326326	13.0587536064191	0.044467592592593	0.534935274470711	292.265	283.193	292.053572368	106	0	0.229213339398022	-0.45937215561698	0.45937215561698	0.229213339398022	0.772727272727273	1.40909090909091	2.09090909090909	19.1421429441731	9.85392429581516	2.34567248128136	-2.13423798930271	2.3535992033787	-2.19123031448167	6.28862363207305	0.096031597183948	1.94255234368032	919.760256708215	15.2672202345721	11.2988617671074	11.2988617671074	10.6647037979464	6.72444954142628	6.72444954142628	5.06422663749964	5.06422663749964	3.79586038664946	3.79586038664946	2.72841919076352	2.72841919076352	-3.01	208212.064030756	12.7097448672874	4.49485402270765	1.67078390292295	124.55255347398	4.41715093705335	5.8172208410459	11.5434923652394	5.78324494636494	0	0	9.58907436814364	4.39041504767482	0	0	36.3982024107697	17.6961856286202	16.690354475091	11.8266144873361	18.3966403528718	11.5664898927299	0	0	0	0	0	83.0619222783433	0	11.126902983394	0	4.39041504767482	0	0	11.5664898927299	0	5.8172208410459	32.0396762621091	59.2112504803853	0	11.126902983394	0	47.28	0	13.9794894158185	0	28.7074096443472	22.253805966788	0	18.3958971325623	36.3982024107697	0	0	4.41715093705335	18.4059127617479	0	25.135735281767	0	2.09246309943731	-0.880812266136941	12.3721130657395	1.3745880574452	0	0	0	22	0	3	1	0	1	2	1	3	3	0	4	1	0	0	0	4	3.8611	77.409	5.40120949323689
CHEMBL4175621	O=C1c2ccccc2C(=O)c2c(-c3cccc4c3OCO4)coc21	12.9246740362812	-0.281301020408163	12.9246740362812	0.074276266061981	0.537616071798004	318.284	308.204	318.05282342	116	0	0.230834871892876	-0.45936967758146	0.45936967758146	0.230834871892876	0.75	1.5	2.33333333333333	16.6970446523428	9.85180951037229	2.35953554548342	-2.13945913591789	2.44468404370771	-2.19170538697133	6.2900771340523	0.096030376340734	1.76156084941518	1027.98645603015	16.2587840661348	12.3671503870229	12.3671503870229	11.7540201954235	7.44371559538553	7.44371559538553	5.59669335046249	5.59669335046249	4.32740510558215	4.32740510558215	3.22708728886241	3.22708728886241	-3.34	872542.858276248	13.1314051078446	4.5801857679763	1.58156929887296	135.973219490935	13.8908768446534	6.26316299563906	23.0425160318072	12.5761872524648	0	0	9.58907436814364	0	0	0	36.3982024107697	6.06636706846161	22.253805966788	5.563451491697	23.4799512127971	11.5664898927299	0	0	0	0	6.79294230609983	71.1783343688358	0	22.6259266499618	9.4737259076001	0	11.4990236665678	0	18.3594321988297	0	0	32.0396762621091	53.1448834119237	0	11.126902983394	0	65.74	0	9.58907436814364	0	29.6831311094011	33.7528296333558	0	6.26316299563906	30.331835342308	12.1327341369232	0	13.8908768446534	16.370657486186	0	25.5546826184177	0	2.25879905202822	0.735670666414716	12.1856078654424	1.43416666666667	0.127082311510973	0	0.052631578947369	24	0	5	1	1	2	2	1	3	5	0	5	1	0	0	0	5	3.4507	83.574	5.59516628338006
CHEMBL4166476	O=C1c2ccccc2C(=O)c2c(-c3cccc4ccccc34)coc21	13.0326396762409	-0.239179001847652	13.0326396762409	0.13114276266062	0.441559288453439	324.335	312.239	324.078644244	118	0	0.229213342583876	-0.459371768532919	0.459371768532919	0.229213342583876	0.6	1.24	2.08	16.3408738310794	9.84614589213045	2.34894082880805	-2.1415284836048	2.38014393485431	-2.19153327586628	6.29339893712831	0.096031872518415	1.80674652462878	1175.58429283491	16.9658908473214	13.1529481016671	13.1529481016671	12.2540201954235	8.03546730492167	8.03546730492167	6.08404261897623	6.08404261897623	4.72044189774884	4.72044189774884	3.54501950004789	3.54501950004789	-3.46	1324612.74444189	13.9317217391731	5.01621598816332	1.86425327650852	143.068682602789	4.41715093705335	6.26316299563906	11.5434923652394	5.78324494636494	0	0	9.58907436814364	0	0	0	66.7300377530777	16.3358999206266	16.690354475091	5.563451491697	14.006225305197	22.3389383216595	0	0	0	0	0	95.4438026426822	0	11.126902983394	0	0	0	0	11.5664898927299	0	0	32.0396762621091	77.4103516857701	0	21.8993514123236	0	47.28	0	9.58907436814364	0	17.3267373116043	22.253805966788	16.3358999206266	6.26316299563906	24.2654682738464	42.4645694792313	0	4.41715093705335	5.55959018329554	0	25.7484314373898	2.09503952506929	2.75467004703116	-0.272958291341227	20.7599493207777	1.52194444444444	0	0	0	25	0	3	1	0	1	3	1	4	3	0	3	1	0	0	0	5	4.8752	94.957	5.73992861201492
CHEMBL4163035	O=C1c2ccccc2C(=O)c2c(-c3ccccc3[N+](=O)[O-])coc21	12.8078585600907	-0.529963151927438	12.8078585600907	0.076851851851852	0.415461828588962	319.272	310.2	319.048072388	116	0	0.276830065271703	-0.459367597384176	0.459367597384176	0.276830065271703	0.791666666666667	1.375	2.04166666666667	16.628408231166	9.85124926867041	2.35938065243027	-2.13460372542661	2.3864838288775	-2.19225050924615	6.29018339151207	-0.383699198572204	1.98418431937358	1031.39331626178	16.8445705037617	12.1846074705259	12.1846074705259	11.592224152875	7.13020553848547	7.13020553848547	5.33159245618775	5.33159245618775	4.03155207005707	4.03155207005707	2.94534904004167	2.94534904004167	-3.54	515610.686037702	14.0778160355658	4.98853358785724	1.82961808714162	135.039993793553	4.41715093705335	6.26316299563906	11.5434923652394	5.78324494636494	5.68738627468356	0	19.7033926369092	0	0	0	36.3982024107697	6.06636706846161	22.7567215435526	16.0502140322117	18.9295363540147	17.2538761674134	0	0	0	0	0	87.359019706063	0	11.126902983394	0	5.68738627468356	0	0	16.4898009415476	0	10.1143182687656	32.0396762621091	59.2112504803853	0	11.126902983394	0	90.42	10.7065559951826	19.7033926369092	0	45.0481360984079	0	0	24.4622642010239	30.331835342308	0	0	4.41715093705335	5.32281179138322	0	36.0673838744762	11.2523618286209	0.973229035441339	-0.848160903250188	12.5015410399952	1.23083333333333	0	0	0	24	0	6	1	0	1	2	1	3	5	0	6	2	0	0	0	4	3.6302	84.1054	5.79860287567955
CHEMBL4177099	O=C1c2ccccc2C(=O)c2c(-c3cccs3)coc21	12.6230631141345	-0.224068405139833	12.6230631141345	0.145972222222222	0.532767574085206	280.304	272.24	280.019415116	96	0	0.229213880156306	-0.459340827640895	0.459340827640895	0.229213880156306	0.85	1.6	2.3	32.1334736288333	9.8646262233412	2.34745148616501	-2.12931454796319	2.36924990568667	-2.19032335766639	7.13142273275316	0.096032262694255	2.0001438024759	840.496474534046	13.6898699653825	10.2517953153725	11.0682918963002	9.7708569478291	6.10926830676468	6.98892111801957	4.53463503286222	5.48232922586109	3.42726870927238	4.3304161730114	2.4996844487142	3.23770447300866	-2.46	96697.708668826	11.3736463679296	4.01526447276943	1.39437723427673	118.027381341465	4.41715093705335	6.26316299563906	11.5434923652394	5.78324494636494	0	0	9.58907436814364	0	0	11.3367858779347	30.331835342308	11.4464298389275	21.5675016687923	5.563451491697	14.006225305197	22.9032757706646	0	0	0	0	0	70.4920300708401	0	10.4405986853983	0	0	0	11.3367858779347	11.5664898927299	0	0	32.0396762621091	52.458579113928	0	10.4405986853983	0	47.28	0	9.58907436814364	0	17.3267373116043	22.253805966788	4.8771471937013	17.5999488735738	24.2654682738464	17.5127969073891	0	4.41715093705335	5.38672335600907	1.51451409884942	25.943352702192	1.9283701814059	1.94471182917612	-0.219948034769462	10.6707480893592	1.49819444444444	0	0	0	20	0	3	1	0	1	1	2	3	4	0	4	1	0	0	0	4	3.7835	75.328	5.31425826139774
CHEMBL49442	O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21	13.2681007794915	-0.173080665793508	13.2681007794915	0.062200368520381	0.237171260591097	412.49	384.266	412.211055376	160	0	0.196175946892526	-0.395054445416549	0.395054445416549	0.196175946892526	0.6	1.03333333333333	1.43333333333333	16.2528950935164	9.81943179169436	2.33181338057764	-2.23696865000312	2.35906098342455	-2.28350411670826	6.31442075701103	0.097994472532485	1.87846768312833	828.701425644012	21.3467242148749	16.8318796365578	16.8318796365578	14.6850705102022	10.1500580377698	10.1500580377698	6.91528266106276	6.91528266106276	4.8873965708747	4.8873965708747	3.49667157586867	3.49667157586867	-2.78	6489536.36384934	21.9176038183742	10.8419568167746	4.85177391517201	175.24304775491	31.4802092057067	0	11.5664898927299	0	0	0	9.58907436814364	0	0	0	24.2654682738464	12.1327341369232	61.7702139682366	24.3406669124198	19.8021291578251	22.941262442097	0	10.6335772080127	0	0	63.1158795725139	58.6520083775576	0	0	21.2671544160253	11.3747725493671	0	0	74.2618470469126	0	0	31.8428803349316	36.3982024107697	0	0	0	122.72	0	9.58907436814364	0	24.7802538217557	72.8971169516306	0	0	24.2654682738464	12.1327341369232	21.2671544160253	10.2130547896814	0	0	26.5362015589829	30.3461198579764	2.83333438964301	-0.346161331587017	10.5145351976005	0	3.44930366071757	0	0.363636363636364	30	6	8	1	0	1	2	0	2	8	6	8	12	0	0	0	3	0.449600000000001	116.6394	5.0695604052333
CHEMBL3621762	O=C1c2ccccc2C(=O)c2c1cc(Cl)c1nsnc21	12.6183087679516	-0.204104938271604	12.6183087679516	0.201851851851851	0.500449304277731	300.726	295.686	299.97602608	96	0	0.196316292793492	-0.288560351098084	0.288560351098084	0.196316292793492	0.9	1.55	2.3	35.4956919075435	9.83276911811602	2.32459734658258	-2.17012916861272	2.34657951958009	-2.20823630230234	6.99739105297813	0.098001213949255	2.16240422502146	916.67794515829	13.853006672199	9.88388788134886	11.456313408295	9.68154055035206	5.8142930325178	6.92255424886725	4.44621984443429	5.38186765903055	3.37995447301611	4.19651764971493	2.47190488891823	3.32958283459651	-2.11	78091.9917046057	11.6947989411357	3.9423002451301	1.36034288968601	121.882364569725	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	0	35.8664081640789	6.06636706846161	16.690354475091	22.3142721506369	9.58907436814364	45.9290185633935	0	8.7470799628329	0	0	0	57.6082746228374	0	0	0	0	0	23.3291272354311	20.3135698555628	0	0	31.8428803349316	30.331835342308	5.02263331374133	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	38.3098407157618	11.7281873451986	6.06636706846161	24.2654682738464	0	8.7470799628329	11.6009398902325	8.20056043713782	7.0925691994905	25.1339638447972	0.34076955782313	2.29840624212648	-0.405956790123456	8.2841319531928	0	0	0	0	20	0	4	1	0	1	2	1	3	5	0	6	0	0	0	0	4	3.1201	75.732	4.86966623150499
CHEMBL3622214	O=C1c2ccccc2C(=O)c2c1cc(SCc1ccccc1)c1nsnc21	13.0392840172494	-0.155083913067318	13.0392840172494	0.128091563786008	0.417178825715052	388.473	376.377	388.034019624	130	0	0.196315855446924	-0.288560573551808	0.288560573551808	0.196315855446924	0.777777777777778	1.44444444444444	2.22222222222222	32.1665997695319	9.83266045915261	2.32826075039403	-2.18090039610807	2.37487836701973	-2.21007050447166	7.98356514913929	0.097979875944211	1.64828935813842	1215.57395789774	18.3801044096945	14.0080298259382	15.6410229877936	13.2371834430179	8.38234706895616	10.0982423719499	6.23680667812601	7.78243104079874	4.62865910583506	6.25698222401678	3.32658982531353	4.94591006640466	-2.83	3549026.24706616	16.3514030616135	6.40398370215658	2.6022318975191	163.124244688669	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	11.7618849493911	54.5973036161545	11.6298185601586	27.3386915573556	17.2916388368956	9.58907436814364	46.0899636225521	0	8.7470799628329	0	10.6483370822646	0	88.4809281431011	0	0	0	0	0	23.4900722945897	20.3135698555628	5.75285360674679	0	37.4063318266286	65.5591541601339	0	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	33.2872074020205	22.3765244274632	5.563451491697	36.0273532232376	24.2654682738464	20.8798140997561	0	8.75030061098514	2.67491155412782	26.949970632205	0	4.10828199386325	0.471762243605228	18.8781062985469	0	0	0	0.047619047619048	27	0	4	1	0	1	3	1	4	6	0	6	3	0	0	0	5	4.759	106.725	4.96657624451305
CHEMBL3622215	O=C1c2ccccc2C(=O)c2c1cc(SCc1ccccc1Cl)c1nsnc21	13.0722881324757	-0.175413131174314	13.0722881324757	0.153061556927297	0.363530984827406	422.918	411.83	421.995047272	136	0	0.196315855446924	-0.288560573551808	0.288560573551808	0.196315855446924	0.857142857142857	1.53571428571429	2.32142857142857	35.49569269156	9.83266039650567	2.32876398200125	-2.18153860568777	2.38073917725062	-2.21008942458532	7.9836392802862	0.097979875935525	1.63769194011654	1282.63713695022	19.2503478976976	14.3086440297578	16.6975661376317	13.6478670455408	8.48799597212744	10.5818557481304	6.34261766975929	8.29544215917263	4.73250815959962	6.70722990215604	3.36222319528317	5.31143844097425	-2.54	5125835.39437679	17.5511597715659	6.81041460185292	2.67933389233376	173.427510915551	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	11.7618849493911	54.0655093694638	17.6961856286202	32.3613248710969	17.2916388368956	9.58907436814364	57.6909035127846	0	8.7470799628329	0	10.6483370822646	0	87.4371943883808	0	0	0	0	0	35.0910121848222	20.3135698555628	5.75285360674679	0	37.4063318266286	59.4927870916723	5.02263331374133	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	44.0626943225086	22.1871223124134	11.7618849493911	30.331835342308	24.2654682738464	8.7470799628329	11.6009398902325	8.73123313317096	8.84515876454466	26.9556152943143	0.69517427829973	3.75443168204006	0.300305624949535	16.3291923337918	0	0	0	0.047619047619048	28	0	4	1	0	1	3	1	4	6	0	7	3	0	0	0	5	5.4124	111.735	5.26121944151563
CHEMBL3621817	O=C1c2ccccc2C(=O)c2c1cc(Sc1ccc(F)cc1)c1nsnc21	13.1768550725805	-0.31699595248796	13.1768550725805	0.198096182917611	0.433587642546063	392.436	383.364	392.008947748	130	0	0.196315858762547	-0.288560571877631	0.288560571877631	0.196315858762547	0.814814814814815	1.48148148148148	2.22222222222222	32.1666436831601	9.8326595833901	2.32929106469518	-2.1807192110961	2.39000822431343	-2.2099245077813	7.99211650673833	0.097979887845551	1.72325128322163	1248.81917461635	18.543241116511	13.6015372485712	15.2345304104267	13.1310302931352	8.04390852802758	9.59070185229553	6.01851520712518	7.66231796663125	4.4329423753489	6.00037134912095	3.18864896167862	4.75499805849959	-2.9	3054017.05414183	16.2865224604552	6.07354127077266	2.50299989534683	160.924837977199	0	16.8506222762784	11.5664898927299	0	0	0	9.58907436814364	4.39041504767482	8.7470799628329	0	36.0273532232376	30.331835342308	26.4813214261265	17.2916388368956	13.9794894158185	46.0899636225521	0	8.7470799628329	0	9.79096695103555	0	82.6683304239884	0	0	0	4.39041504767482	0	23.4900722945897	20.3135698555628	0	5.8172208410459	31.8428803349316	64.38827056719	0	11.0334014352325	0	59.92	0	13.9794894158185	0	17.3837107337758	38.1826908775383	16.6236708207164	23.8946190863143	42.4645694792313	0	8.7470799628329	0	21.7952621545491	2.36236179348282	27.5400352933235	0	2.45509006005218	-0.72691418587661	14.574164884469	0	0	0	0	27	0	4	1	0	1	3	1	4	6	0	7	2	0	0	0	5	4.757	101.245	5.17392519729917
CHEMBL3621816	O=C1c2ccccc2C(=O)c2c1cc(Sc1cccc(Br)c1)c1nsnc21	13.0640922356597	-0.169531893004115	13.0640922356597	0.147044228185101	0.35928820307113	453.342	444.27	451.928881628	130	0	0.196315858762547	-0.288560571877631	0.288560571877631	0.196315858762547	0.814814814814815	1.55555555555556	2.33333333333333	79.9187312467161	9.83265963340972	2.32935122688548	-2.18099582483194	2.39411146257618	-2.20992346391465	9.10300898165548	0.097979887792449	1.73807883731469	1266.06917461635	18.543241116511	13.6015372485712	16.8205269495414	13.1310302931352	8.04390852802758	10.3837001218529	6.02196953081913	8.58144781911689	4.41538695242793	6.45783593162683	3.2164984516646	5.39394750387518	-2.35	2980377.82298466	16.7969318884412	6.36794145085675	2.65222209063139	170.626850179914	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	0	58.0236641896485	24.2654682738464	30.9540409419589	17.2916388368956	9.58907436814364	62.0199075205015	0	8.7470799628329	0	9.79096695103555	0	81.3238290987749	0	0	0	0	0	39.4200161925391	20.3135698555628	0	0	31.8428803349316	68.8609900830225	0	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	33.2872074020205	25.9918738120666	11.7618849493911	30.331835342308	24.2654682738464	24.6770238607823	0	9.71045288279708	6.03116797482617	27.9392904587863	0	2.78905823571904	-0.316576121189215	16.5966065690606	0	0	0	0	27	0	4	1	0	1	3	1	4	6	0	7	2	0	0	0	5	5.3804	108.987	4.90657831483776
CHEMBL3621767	O=C1c2ccccc2C(=O)c2c1cc(Sc1cccc(F)c1)c1nsnc21	13.5377694187044	-0.341862758737308	13.5377694187044	0.211859042999915	0.433587642546063	392.436	383.364	392.008947748	130	0	0.196315858762547	-0.288560571877631	0.288560571877631	0.196315858762547	0.814814814814815	1.55555555555556	2.33333333333333	32.1666436976001	9.8326595387361	2.32945031190633	-2.1807727274796	2.39079996305936	-2.20993544928012	7.9921206184761	0.097979886079974	1.73807883731469	1266.06917461635	18.543241116511	13.6015372485712	15.2345304104267	13.1310302931352	8.04390852802758	9.59070185229553	6.02196953081913	7.6657722903252	4.41538695242793	5.96458429290979	3.2164984516646	4.82880131054707	-2.9	2980377.82298466	16.2865224604552	6.07354127077266	2.50299989534683	160.924837977199	0	16.8506222762784	11.5664898927299	0	0	0	9.58907436814364	4.39041504767482	8.7470799628329	0	42.0937202916992	24.2654682738464	26.4813214261265	17.2916388368956	13.9794894158185	46.0899636225521	0	8.7470799628329	0	9.79096695103555	0	82.6683304239884	0	0	0	4.39041504767482	0	23.4900722945897	20.3135698555628	0	5.8172208410459	31.8428803349316	64.38827056719	0	11.0334014352325	0	59.92	0	13.9794894158185	0	17.3837107337758	43.0781743530561	11.7281873451986	23.8946190863143	42.4645694792313	0	8.7470799628329	0	22.130738995424	2.28111950953221	27.3694436957009	0	2.3571496340093	-0.775753694741338	14.637301860075	0	0	0	0	27	0	4	1	0	1	3	1	4	6	0	7	2	0	0	0	5	4.757	101.245	5.05453141486818
CHEMBL2336650	O=C1c2ccccc2C(=O)c2c1ccc1nc(CCCl)[nH]c21	12.808569915106	-0.141783824640967	12.808569915106	0.124450577041516	0.57858703196887	310.74	299.652	310.050905272	108	0	0.19619198480655	-0.341314726583164	0.341314726583164	0.19619198480655	0.954545454545455	1.68181818181818	2.40909090909091	35.4956633229698	9.83321849421374	2.3117540757697	-2.16879342217827	2.31142015962625	-2.20645054335793	6.31120832562144	0.097998794263806	2.01273255332606	942.98197573727	15.2672202345721	11.5199898269478	12.2759187729662	10.7027086004072	6.96431039018211	7.49883287400695	5.20856056398034	5.58652503698957	3.92734575566995	4.11632799217456	2.92085810570341	3.09986464942857	-2.46	202098.517902638	13.2201443003034	4.78106052279793	1.73828291863549	130.679217990283	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	9.58907436814364	4.98397852094721	0	11.6009398902325	24.2654682738464	12.1327341369232	28.9911795429873	16.5968529269295	9.58907436814364	34.2008312181949	0	9.96795704189442	0	6.42082162292601	5.88000344497034	64.4764128755576	0	0	0	0	0	11.6009398902325	27.4144503795946	6.42082162292601	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	62.82	0	9.58907436814364	0	11.5664898927299	45.5880324699169	5.82440449799993	0	36.3982024107697	0	9.96795704189442	11.6009398902325	0	5.74473992007271	32.9909653547633	0	3.03935535119398	0.895865336552266	10.3531486626382	0.587036485890653	0	0	0.117647058823529	22	1	4	1	0	1	2	1	3	3	1	5	2	0	0	0	4	3.1196	83.8247	5.2839966563652
CHEMBL2336655	O=C1c2ccccc2C(=O)c2c1ccc1nc(CCN3CCN(Cc4ccccc4)CC3)[nH]c21	13.2308275739331	-0.11061297422882	13.2308275739331	0.100348476322414	0.442264666730946	450.542	424.334	450.205576072	170	0	0.196191984809596	-0.341309905208631	0.341309905208631	0.196191984809596	0.735294117647059	1.41176470588235	2.17647058823529	16.1443012715504	9.83321585723501	2.3143324699602	-2.34141939003884	2.31294026429866	-2.45967122078103	6.31102619508369	0.097998427756444	1.14387248577834	1384.31571447157	23.0703388540064	18.9587377968193	18.9587377968193	16.6698364333955	11.8586527374869	11.8586527374869	9.12296554538741	9.12296554538741	6.97480251203934	6.97480251203934	5.10800203600615	5.10800203600615	-3.61	128554547.594201	20.9589126155004	8.63045265075342	3.74733026305393	197.771592728326	9.88388825179769	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	54.5973036161545	17.6961856286202	62.3797145334924	16.5968529269295	9.58907436814364	22.5998913279624	0	19.7677765035954	0	12.9655780288386	32.7237820295629	100.371699709563	0	0	0	0	0	0	64.0580484258881	12.9655780288386	0	43.2307363246285	66.7300377530777	0	11.0334014352325	0	69.3	0	9.58907436814364	0	11.5664898927299	27.7705066844042	57.0304652740177	5.563451491697	30.331835342308	6.06636706846161	45.1156333249562	4.98397852094721	0	0	39.2794711637745	0	4.62975757023424	0.644800349794352	21.2450014650562	0.778633421152361	6.08900269665498	0	0.25	34	1	6	1	1	2	3	1	4	5	1	6	5	0	1	1	6	3.6986	131.2637	4.79588001734408
CHEMBL595833	O=C1c2ccccc2C(=O)c2c1ccc1nc(CCl)[nH]c21	12.7321060090703	-0.156877362055933	12.7321060090703	0.135070861678004	0.549066556669173	296.713	287.641	296.035255208	102	0	0.196191989322991	-0.340337169470698	0.340337169470698	0.196191989322991	0.952380952380952	1.66666666666667	2.38095238095238	35.4956634639497	9.83322837323722	2.31153193279913	-2.1686930478267	2.31182122602396	-2.20637747506428	6.3116590716727	0.097998856294836	2.08194531875214	927.171718315874	14.5601134533856	10.8128830457612	11.5688119917797	10.2027086004072	6.46431039018211	6.99883287400695	4.90320894843194	5.17047019034437	3.72262797948748	3.97578146137713	2.77624150487575	2.90281824582057	-2.46	128044.952954968	12.2935556055586	4.26554455755354	1.59456706433693	124.314275875887	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	9.58907436814364	4.98397852094721	0	11.6009398902325	24.2654682738464	12.1327341369232	16.690354475091	22.4768563718999	9.58907436814364	34.2008312181949	0	9.96795704189442	0	5.88000344497034	0	64.4764128755576	0	0	0	0	0	11.6009398902325	21.5344469346243	5.88000344497034	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	62.82	0	9.58907436814364	0	17.4464933377002	39.1116119000204	0	0	36.3982024107697	0	9.96795704189442	11.6009398902325	0	5.78208417751347	32.6358766201954	0	2.9101193713082	0.515002703241791	10.2680282388523	0	0	0	0.0625	21	1	4	1	0	1	2	1	3	3	1	5	1	0	0	0	4	3.0771	78.9577	5.29242982390206
CHEMBL2336684	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN(Cc3ccccn3)Cc3ccccn3)[nH]c21	13.3543820730844	-0.157567375205362	13.3543820730844	0.138721766030637	0.398624860501788	459.509	438.341	459.169524912	170	0	0.196191990099445	-0.340258345440988	0.340258345440988	0.196191990099445	0.657142857142857	1.28571428571429	1.91428571428571	16.1443010692175	9.83322200299279	2.31484954022318	-2.20178905041335	2.3148013458739	-2.23746000109807	6.31103547424497	0.097998146559622	1.36334529392329	1519.41688093502	23.777445635193	18.809575075142	18.809575075142	17.1698364333955	11.3938008716907	11.3938008716907	8.55689029497875	8.55689029497875	6.19292974033522	6.19292974033522	4.60885235984867	4.60885235984867	-4.49	205630880.147862	21.070715442146	8.69920584669039	3.91689067223295	201.054211922023	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	24.4569411408885	4.98397852094721	0	0	36.3982024107697	36.3982024107697	42.1735544301423	34.529465322539	9.58907436814364	22.5998913279624	0	24.8358238146393	0	19.6342692177377	0	124.65615841925	0	0	0	0	0	0	36.4023137073692	19.6342692177377	0	49.0551408226285	85.1900919647655	0	11.0334014352325	0	91.84	0	9.58907436814364	0	11.5664898927299	58.7458811177582	11.3878559896969	0	48.7918895539958	36.3982024107697	19.8518452936921	4.98397852094721	0	0	45.6581415385807	0	4.82150975359597	0.411460711791632	22.1699269367474	3.55995036010361	1.71234403251404	0	0.107142857142857	35	1	7	1	0	1	2	3	5	6	1	7	6	0	0	0	6	4.3307	130.8257	5.19382002601611
CHEMBL2336662	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCC(CCCC4CCNCC4)CC3)[nH]c21	13.2766317006836	-0.096014818912238	13.2766317006836	0.08752247823073	0.426360903091908	470.617	436.345	470.268176328	182	0	0.196191990099427	-0.340258718807308	0.340258718807308	0.196191990099427	0.828571428571429	1.51428571428571	2.25714285714286	16.1443021253298	9.83321786475787	2.31704643861098	-2.31469094753731	2.32091612489741	-2.33257486253541	6.31101213663479	0.097997822533478	1.09346864365333	1248.80029828116	23.777445635193	20.3150072996832	20.3150072996832	17.1698364333955	13.3023289702899	13.3023289702899	10.6133812049651	10.6133812049651	8.36004663613146	8.36004663613146	6.298453607181	6.298453607181	-2.83	206953509.357995	22.6224451167042	9.66873709650415	4.45361488712848	206.053290682914	10.3007671249535	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	43.5279331426245	75.8308583446003	16.690354475091	23.1416093328421	9.58907436814364	22.5998913279624	0	20.1846553767512	11.8358120923228	51.4905077663946	26.1790256236503	64.4764128755576	0	0	5.31678860400633	0	0	0	52.6133822891251	6.54475640591258	11.8358120923228	82.6130361934136	36.3982024107697	0	11.0334014352325	0	78.09	0	9.58907436814364	0	11.5664898927299	27.7705066844042	42.8111865256767	58.0352641723072	24.2654682738464	12.1327341369232	15.200676855804	4.98397852094721	0	0	36.9521904836125	3.46593183482483	3.36381986458021	2.47113852168933	10.7114558740042	9.35816823712006	5.34396185083552	0	0.482758620689655	35	2	6	1	2	3	2	1	3	5	2	6	6	0	2	2	6	4.72020000000001	136.8464	4.86012091359876
CHEMBL2336661	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCC4(CC3)OCCO4)[nH]c21	13.1721151189818	-0.399184524992085	13.1721151189818	0.114683241100504	0.554017744288292	403.438	382.27	403.153206152	152	0	0.196191990099427	-0.34743165524944	0.34743165524944	0.196191990099427	0.933333333333333	1.63333333333333	2.36666666666667	16.7374069194477	9.83322091688933	2.39570352661042	-2.36677709350259	2.3329521684078	-2.44354228577855	6.31097988211507	-0.185485976121653	1.30641440330046	1182.37642130934	20.2943179720676	16.441269436299	16.441269436299	14.6345602529854	10.3384377871602	10.3384377871602	8.15333322681568	8.15333322681568	6.40084656598317	6.40084656598317	4.83715706235643	4.83715706235643	-2.87	18164095.6751275	17.9435001277199	6.56642484059697	2.66268095618969	172.54086627194	14.4577044285473	5.82440449799993	17.3536010453005	0	0	0	14.4889840989941	4.98397852094721	0	0	24.2654682738464	12.1327341369232	42.6215105327682	36.3553732618679	19.0628002757437	22.5998913279624	0	14.8678667727449	0	25.1735108043352	26.303276740851	64.4764128755576	0	0	0	0	0	0	58.5247445588964	16.0184823135127	0	50.5089280787836	36.3982024107697	0	11.0334014352325	0	84.52	5.7871111525706	9.58907436814364	0	11.5664898927299	53.0457277369589	31.7555605556771	0	30.331835342308	6.06636706846161	9.88388825179769	14.4577044285473	11.5980384780019	0	36.427447498638	0	3.14619269077658	0.151096588336051	10.5323198636749	1.67936178060581	3.71554309996671	0	0.347826086956522	30	1	7	1	2	3	2	1	3	6	1	7	2	0	2	2	6	2.6772	108.5467	4.66554624884907
CHEMBL2336658	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCCCC3)[nH]c21	13.0563491347718	-0.102803235491727	13.0563491347718	0.093258780427792	0.60513066493359	345.402	326.25	345.147726848	130	0	0.196191990099427	-0.340258718815787	0.340258718815787	0.196191990099427	0.884615384615385	1.61538461538462	2.38461538461538	16.1442805330761	9.83322146090488	2.31419650421957	-2.24698721117703	2.31394224410178	-2.2902306385982	6.31094952227144	0.097998124508405	1.60101416682526	1044.59085096596	17.6729976285079	14.4176660741847	14.4176660741847	12.7203466906123	9.14573244632019	9.14573244632019	7.10638637101387	7.10638637101387	5.41810895396601	5.41810895396601	4.11715471351974	4.11715471351974	-2.79	2003913.29093361	15.463762607814	5.88334974577865	2.31221671593138	150.589722737662	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	30.6862898967724	38.0638901946004	16.690354475091	23.1416093328421	9.58907436814364	22.5998913279624	0	14.8678667727449	0	25.8072212746906	13.0895128118252	64.4764128755576	0	0	0	0	0	0	39.5238694772999	6.54475640591258	0	56.9297497017096	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	27.7705066844042	30.9753744333539	19.262464868778	30.331835342308	6.06636706846161	14.8678667727449	0	0	0	36.2639425815219	0	3.31824606675391	0.659870943684076	10.6041476017164	3.73507689172351	2.9187159146002	0	0.285714285714286	26	1	5	1	1	2	2	1	3	4	1	5	2	0	1	1	5	3.3242	98.5287000000001	4.98716277529483
CHEMBL2336660	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCCCCC3)[nH]c21	13.1018036802263	-0.101136568825061	13.1018036802263	0.091881369959472	0.592393766767173	359.429	338.261	359.163376912	136	0	0.196191990099427	-0.340258718815787	0.340258718815787	0.196191990099427	0.851851851851852	1.55555555555556	2.2962962962963	16.1442822521355	9.83322218467741	2.31413269209418	-2.17831580935604	2.31400752102738	-2.24142415003122	6.31095540442656	0.097998294087665	1.56808967369501	1058.60518051806	18.3801044096945	15.1247728553712	15.1247728553712	13.2203466906123	9.64573244632019	9.64573244632019	7.45993976160714	7.45993976160714	5.66810895396601	5.66810895396601	4.29393140881638	4.29393140881638	-2.79	2701660.97130125	16.3884883993435	6.42601231104886	2.69796353030158	156.954664852059	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	37.1071115196985	38.0638901946004	16.690354475091	23.1416093328421	9.58907436814364	22.5998913279624	0	14.8678667727449	0	32.2280428976166	13.0895128118252	64.4764128755576	0	0	0	0	0	0	39.5238694772999	6.54475640591258	0	63.3505713246356	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	27.7705066844042	30.9753744333539	25.683286491704	30.331835342308	6.06636706846161	9.88388825179769	4.98397852094721	0	0	36.4298619795842	0	3.32971349779837	0.667544650448692	10.6272608436162	5.02690311395232	2.9187159146002	0	0.318181818181818	27	1	5	1	1	2	2	1	3	4	1	5	2	0	1	1	5	3.7143	103.1457	4.97881070093006
CHEMBL2336672	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCN(c4ccccc4F)CC3)[nH]c21	14.1044239835643	-0.200189079764174	14.1044239835643	0.136559165616289	0.462264130658253	440.478	419.31	440.164854132	164	0	0.196191990099427	-0.366604270803654	0.366604270803654	0.196191990099427	0.818181818181818	1.51515151515152	2.27272727272727	19.1422163063993	9.83322197372161	2.31648702483723	-2.35329739294739	2.3156314495826	-2.45909685195579	6.31104467769436	0.097998231834631	1.24854119824407	1419.09175623039	22.5263687796364	17.8451384382658	17.8451384382658	16.097356788324	11.0181272817981	11.0181272817981	8.48418591300759	8.48418591300759	6.53485660721752	6.53485660721752	4.85471455157912	4.85471455157912	-3.84	70787662.5184625	19.8160503266074	7.63514020098611	3.23685833077357	189.207243902459	9.88388825179769	11.6416253390458	11.5664898927299	0	0	0	14.4889840989941	9.37439356862203	0	0	36.3982024107697	24.2654682738464	42.8693800987413	28.8289956075256	13.9794894158185	28.287277602646	0	14.8678667727449	0	6.54475640591258	31.0789353545008	94.5591019904499	0	0	4.89990973085048	10.0778013223584	0	0	52.6133822891251	6.54475640591258	5.8172208410459	37.6672848329315	60.6636706846161	0	11.0334014352325	0	69.3	0	13.9794894158185	0	17.3837107337758	45.5193500826166	32.0034301216502	6.06636706846161	42.4645694792313	12.1327341369232	19.7677765035954	0	14.1044239835643	0	38.4895810388204	0	3.61995182098376	0.25709555665931	17.2824105163813	0	3.57987041692433	0	0.192307692307692	33	1	6	1	1	2	3	1	4	5	1	7	3	0	1	1	6	3.7996	123.2907	4.77728352885242
CHEMBL2336671	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCN(c4ncccn4)CC3)[nH]c21	13.2098338488958	-0.131967207457897	13.2098338488958	0.118052946560619	0.475318540816052	424.464	404.304	424.16477388	158	0	0.22482480324221	-0.340258704336363	0.340258704336363	0.22482480324221	0.8125	1.53125	2.28125	16.1443077366787	9.83322199928285	2.31621731225266	-2.33625541642708	2.31408334707331	-2.46201280207157	6.31101830937844	0.097998230217274	1.25746322758249	1355.68950682052	21.6561252916334	17.2842508870669	17.2842508870669	15.6866731858011	10.6320728177648	10.6320728177648	8.08156573497783	8.08156573497783	6.17670236353121	6.17670236353121	4.56014738994066	4.56014738994066	-3.91	49425527.1907587	18.8267872504642	7.34945440351508	2.99196295608565	183.481004461426	9.88388825179769	5.82440449799993	11.5664898927299	5.94833928098649	0	0	14.4889840989941	14.9519355628416	0	0	24.2654682738464	18.1991012053848	55.2630672419674	23.1416093328421	9.58907436814364	28.5482306089489	0	24.8358238146393	0	6.54475640591258	31.0789353545008	82.9364670872453	0	0	4.89990973085048	5.94833928098649	0	0	62.5813393310195	6.54475640591258	0	37.6672848329315	54.8582566224574	0	11.0334014352325	0	95.08	0	9.58907436814364	0	11.5664898927299	39.8319638079331	37.9517694026367	0	42.7255224855342	12.1327341369232	24.7517550245426	4.98397852094721	0	0	47.3517124297238	0	3.12352454803332	1.29432661795573	12.3441870503953	3.51632437347549	4.03659164708307	0	0.208333333333333	32	1	8	1	1	2	2	2	4	7	1	8	3	0	1	1	6	2.4505	118.9227	4.5543957967264
CHEMBL2336663	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCOCC3)[nH]c21	13.0398202091519	-0.122803235491727	13.0398202091519	0.109787706047626	0.601428998274744	347.374	330.238	347.126991404	130	0	0.196191990099427	-0.378792252296034	0.378792252296034	0.196191990099427	0.961538461538462	1.69230769230769	2.46153846153846	16.4774932610914	9.83322217590752	2.31428811695908	-2.24928059141379	2.31295882913301	-2.35443597758706	6.31094776137218	0.033187563624016	1.60101416682526	1047.6360674444	17.6729976285079	14.118807583462	14.118807583462	12.7203466906123	8.72308271550982	8.72308271550982	6.65809863492984	6.65809863492984	5.07313050837904	5.07313050837904	3.75891803220987	3.75891803220987	-2.83	2003913.29093361	15.4268814870696	5.86199812456736	2.30173697071457	149.338325852773	9.72084147474726	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	0	24.2654682738464	12.1327341369232	29.7798672869161	36.3553732618679	14.3259373219437	22.5998913279624	0	14.8678667727449	0	6.54475640591258	26.303276740851	64.4764128755576	0	0	0	0	0	0	52.7376334063258	11.2816193597126	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	75.29	0	9.58907436814364	0	11.5664898927299	39.8319638079331	32.1276812388509	0	30.331835342308	6.06636706846161	14.8678667727449	4.73686295380005	5.37546775555149	0	36.026892113952	0	3.1806368942205	0.567786462508686	10.5116946341169	0	3.83752213965046	0	0.25	26	1	6	1	1	2	2	1	3	5	1	6	2	0	1	1	5	2.1705	95.4967	4.90657831483776
CHEMBL2336665	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCSC3)[nH]c21	13.0075612559839	-0.108585128495842	13.0075612559839	0.097969524229445	0.602738483505538	349.415	334.295	349.08849772	124	0	0.196191990099449	-0.340258282103019	0.340258282103019	0.196191990099449	1.04	1.84	2.6	32.1665198010937	9.83322265991209	2.31448911121097	-2.16955376482739	2.31476880658538	-2.20883791178785	7.98986851782061	0.097998426630153	1.64794544848775	1034.32528345528	16.9658908473214	13.4117008022755	14.2281973832032	12.2203466906123	8.22308271550982	9.37778325388907	6.35946713682151	7.4341626074964	4.79513936089985	5.81411123883488	3.57618888811026	4.57117209514285	-2.44	1346600.23425432	14.8655323704456	5.53986376138402	2.24913085966471	147.982948534234	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	0	11.7618849493911	24.2654682738464	12.1327341369232	34.8647528774837	23.1416093328421	9.58907436814364	34.3617762773535	0	14.8678667727449	0	6.54475640591258	18.1743984023927	64.4764128755576	0	0	0	0	0	11.7618849493911	44.6087550678675	6.54475640591258	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	27.7705066844042	36.0602600239215	0	30.331835342308	17.8282520178527	14.8678667727449	0	0	1.90961886088981	36.0363794736342	0	3.27776147959184	2.76965199795574	10.5623539629917	0	1.77756755827012	0	0.210526315789474	25	1	5	1	1	2	2	1	3	5	1	6	2	0	1	1	5	2.8446	97.1357	4.91721462968355
CHEMBL2336664	O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCSCC3)[nH]c21	13.0535943138351	-0.106136568825061	13.0535943138351	0.096013601364431	0.593177270029167	363.442	346.306	363.104147784	130	0	0.196191990099427	-0.340258712479944	0.340258712479944	0.196191990099427	0.961538461538462	1.69230769230769	2.46153846153846	32.1664923543828	9.83322229922315	2.31425737052423	-2.24407375113245	2.31380081633693	-2.31838155036314	7.98882266198674	0.097998332359954	1.60101416682526	1050.39095494657	17.6729976285079	14.118807583462	14.9353041643897	12.7203466906123	8.72308271550982	9.87778325388907	6.65809863492984	7.88284350632143	5.07313050837904	6.01562914923877	3.75891803220987	4.73763884668329	-2.44	2003913.29093361	15.7868342879291	6.07135364666366	2.40490405615994	154.347890648631	4.98397852094721	5.82440449799993	11.5664898927299	0	0	0	14.4889840989941	4.98397852094721	11.7618849493911	0	24.2654682738464	12.1327341369232	41.2855745004097	23.1416093328421	9.58907436814364	34.3617762773535	0	14.8678667727449	0	6.54475640591258	24.5952200253187	64.4764128755576	0	0	0	0	0	11.7618849493911	51.0295766907935	6.54475640591258	0	37.6672848329315	36.3982024107697	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	27.7705066844042	42.4810816468475	0	30.331835342308	17.8282520178527	14.8678667727449	0	0	1.97243314444925	36.2244341702603	0	3.29531120466501	2.92110753298288	10.5887387737831	0	2.8313085071928	0	0.25	26	1	5	1	1	2	2	1	3	5	1	6	2	0	1	1	5	2.8871	102.0027	5.17392519729917
CHEMBL2336656	O=C1c2ccccc2C(=O)c2c1ccc1nc(CNCc3ccc(C(F)(F)F)cc3)[nH]c21	13.0781648473911	-4.36239637875748	13.0781648473911	0.200297503005385	0.431147381157879	435.405	419.277	435.119461412	160	0	0.415909850066411	-0.340265180126873	0.415909850066411	0.340265180126873	0.8125	1.5	2.1875	19.4131849685084	9.8332234411589	2.31752888143474	-2.16892067665325	2.31659860111802	-2.20701693683789	6.31100555446228	-0.137144853800575	1.36964124907747	1371.76606460492	22.4574546788841	16.5853198497247	16.5853198497247	15.3255184061348	9.89602323460926	9.89602323460926	7.56781421217032	7.56781421217032	5.4988832814697	5.4988832814697	3.93349407678895	3.93349407678895	-3.78	24289014.3929625	20.1410533109392	7.41993462456946	3.38221492431201	179.844456476249	10.3007671249535	5.82440449799993	11.5664898927299	0	0	6.17629851744348	9.58907436814364	4.98397852094721	13.1712451430245	0	36.3982024107697	29.8289197655434	23.2351108810036	28.7050608245391	22.7603195111681	22.5998913279624	0	15.2847456459007	0	19.2658113292686	0	99.868784132798	0	0	5.31678860400633	13.1712451430245	0	0	21.5344469346243	19.2658113292686	0	48.7941878163255	60.6636706846161	0	11.0334014352325	0	74.85	11.7397500091405	22.7603195111681	0	11.5664898927299	57.7645762035426	12.1327341369232	12.1327341369232	36.3982024107697	0	15.2847456459007	0	38.0253652294875	0	33.5366585426714	3.12596917605936	2.48929708682504	0.126677366028848	14.9877138617811	-4.36239637875748	0.654048449237618	0	0.125	32	2	5	1	0	1	3	1	4	4	2	8	4	0	0	0	5	4.6469	111.3884	5.11918640771921
CHEMBL2336657	O=C1c2ccccc2C(=O)c2c1ccc1nc(CNCc3ccc4c(c3)OCO4)[nH]c21	13.1311046873639	-0.153408278818805	13.1311046873639	0.135015621679548	0.471126417695894	411.417	394.281	411.121906024	152	0	0.230800367427784	-0.453595480323431	0.453595480323431	0.230800367427784	0.870967741935484	1.67741935483871	2.54838709677419	16.6967338049067	9.83322344671811	2.31301052462786	-2.1689133484272	2.32923307551869	-2.20699952910044	6.31101841481915	0.097998712420809	1.2698115329194	1389.10592523124	20.9490185104468	16.3976795236217	16.3976795236217	15.1866731858011	9.98134175141558	9.98134175141558	7.56074538084511	7.56074538084511	5.65460114545692	5.65460114545692	4.17282515458135	4.17282515458135	-3.97	31575090.9653549	17.8517380111859	6.78378508681308	2.81824735731888	176.569109572955	19.7744930325536	5.82440449799993	23.0655135592977	6.79294230609983	0	0	9.58907436814364	4.98397852094721	0	0	30.331835342308	29.8289197655434	23.2351108810036	23.1416093328421	19.0628002757437	22.5998913279624	0	15.2847456459007	0	13.0895128118252	6.79294230609983	88.2389655726394	0	11.4990236665678	14.7905145116064	0	11.4990236665678	0	28.3273892407241	13.0895128118252	0	43.2307363246285	54.5973036161545	0	11.0334014352325	0	93.31	0	9.58907436814364	0	18.3594321988297	52.2011247118456	17.0624751582648	0	36.3982024107697	18.1991012053848	15.2847456459007	9.4737259076001	10.7476448924406	0	33.8678198331941	3.34382702753329	4.03149966793119	1.91340252124057	16.2402282310954	0	1.35557782656484	0	0.125	31	2	7	1	1	2	3	1	4	6	2	7	4	0	0	0	6	3.3568	112.5094	4.64781748188864
CHEMBL3121351	O=C1c2ccccc2C(=O)c2c1ccc1nc(SCCN3CCCC3)[nH]c21	13.0513011134589	-0.108271544856591	13.0513011134589	0.097281056068484	0.5513250923609	377.469	358.317	377.119797848	136	0	0.196192391821684	-0.332275804972544	0.332275804972544	0.196192391821684	0.962962962962963	1.7037037037037	2.48148148148148	32.1665547644752	9.83325319579696	2.31345633919632	-2.16887417660045	2.32376729415795	-2.21425466293318	7.98710486851987	0.097998052711478	1.47491995425461	1066.47401024973	18.3801044096945	14.8259143646485	15.6424109455763	13.2203466906123	9.28497833555366	10.2705768952072	7.02524619491993	8.10886795104559	5.37025926784321	6.22374377661467	3.98560530993299	4.86556921096087	-2.44	3630069.15013632	16.7133123053143	6.61988184747583	2.79820365185994	160.712832763028	9.88388825179769	0	16.7229263745506	0	0	0	9.58907436814364	4.98397852094721	0	0	36.0273532232376	38.0638901946004	28.9879644877504	16.5968529269295	9.58907436814364	34.3617762773535	0	14.8678667727449	0	17.9980797276727	25.3871228244845	58.6520083775576	0	0	0	0	0	11.7618849493911	51.8214794899593	0	0	44.6845235807836	41.5546388925904	0	11.0334014352325	0	66.06	0	9.58907436814364	0	11.5664898927299	27.7705066844042	22.9707472120963	25.9311560576772	42.0937202916992	6.06636706846161	14.8678667727449	0	0	1.66674763269505	36.2629399907757	0.802504199210549	3.27310392395172	0.750521585113487	10.5803298646258	2.58145941024736	3.41572672671362	0	0.285714285714286	27	1	5	1	1	2	2	1	3	5	1	6	4	0	1	1	5	3.5262	105.7987	5.59006687666871
CHEMBL594366	O=C1c2ccccc2C(=O)c2c1ccc1nsnc21	12.5500925925926	-0.149537037037037	12.5500925925926	0.124907407407407	0.490297171573222	266.281	260.233	266.014998432	90	0	0.196314420160214	-0.288561303689928	0.288561303689928	0.196314420160214	0.789473684210526	1.52631578947368	2.31578947368421	32.1406819673826	9.83332762642874	2.31248297962072	-2.16371154120915	2.30936958940317	-2.20600974374477	6.99642966815865	0.098000500996806	2.14371447871818	866.763397415137	12.9827631841959	9.58327367752926	10.399770258457	9.2708569478291	5.70864412934652	6.43894087268674	4.3239115930985	4.85235928095416	3.31591869200497	3.85848854228204	2.42940070338453	2.97198345873274	-2.4	53323.0653101503	10.5158683881716	3.55130078175061	1.2734693877551	111.579098342843	0	11.0334014352325	11.5664898927299	0	0	0	9.58907436814364	0	8.7470799628329	0	24.2654682738464	12.1327341369232	16.690354475091	17.2916388368956	9.58907436814364	34.328078673161	0	8.7470799628329	0	0	0	58.6520083775576	0	0	0	0	0	11.7281873451986	20.3135698555628	0	0	31.8428803349316	36.3982024107697	0	11.0334014352325	0	59.92	0	9.58907436814364	0	11.5664898927299	33.2872074020205	11.7281873451986	0	36.3982024107697	0	8.7470799628329	0	8.25657895565634	1.04673632107164	24.9721674225246	0	2.89029903628118	-0.274444444444443	10.2753293755774	0	0	0	0	19	0	4	1	0	1	2	1	3	5	0	5	0	0	0	0	4	2.4667	70.722	5.60205999132796
CHEMBL4537288	O=C1c2ccccc2C(=O)c2oc(-c3cccc(Cl)c3)nc21	12.4643225448616	-0.327798091458805	12.4643225448616	0.015115268329554	0.536774999669881	309.708	301.644	309.019270796	106	0	0.230952876965652	-0.431763739304663	0.431763739304663	0.230952876965652	0.909090909090909	1.63636363636364	2.36363636363636	35.4956914636353	9.90808433206282	2.34609445685926	-2.10105773291375	2.30988646038045	-2.1923260901882	6.30505184096634	0.095897595495944	1.90258525865504	890.082038432921	15.2672202345721	11.1687250934178	11.9246540394362	10.6478670455408	6.60140988716784	6.97937436017707	4.91092839985268	5.34736418032466	3.53635089833493	3.77144800112267	2.5019037116744	2.6921915598136	-2.72	202757.426900343	12.9786356120407	4.64496067119705	1.81159870358451	129.909932278882	4.41715093705335	0	5.69392799484846	23.2174612336302	0	0	9.58907436814364	4.98397852094721	0	0	41.9327752325406	18.1991012053848	21.7129877888323	0	14.006225305197	23.1674297829624	0	4.98397852094721	0	0	0	76.1346482585511	0	11.4541754137229	0	0	0	11.6009398902325	16.5504684136771	0	0	32.1701527652605	52.9480874847462	5.02263331374133	11.4541754137229	0	60.17	0	9.58907436814364	0	28.9113892284787	21.7129877888323	0	0	48.5309365476929	0	4.98397852094721	16.0180908272859	5.54655360292265	5.94844679068104	29.1141612776798	0.522788065843622	1.36571278099717	-0.436215041572183	13.549663634559	0	0	0	0	22	0	4	1	0	1	2	1	3	4	0	5	1	0	0	0	4	3.7704	80.256	7.09691001300806
CHEMBL4450829	O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCCC3)cc21	12.4736071743512	-0.341970427059713	12.4736071743512	0.021993575207861	0.69051414525732	295.294	282.19	295.084457896	110	0	0.289108868221281	-0.446604367211606	0.446604367211606	0.289108868221281	0.954545454545455	1.59090909090909	2.27272727272727	16.3572150041001	9.88501375083883	2.34981875722219	-2.12366500088259	2.29855591255992	-2.26663277559952	6.27363290509002	0.075753499449651	1.78066593463176	759.316472752453	15.2672202345721	11.7953852280497	11.7953852280497	10.6647037979464	7.28138359432257	7.28138359432257	5.55658926715963	5.55658926715963	4.20330746270452	4.20330746270452	3.05633105268736	3.05633105268736	-2.69	237620.305346419	13.0064813281576	4.66059155550304	1.7490449087921	126.07015905369	9.31706066790382	0	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	0	0	24.2654682738464	12.841643245852	30.2827828636807	5.563451491697	18.8007624892688	17.4736696220814	0	4.89990973085048	0	12.841643245852	13.0895128118252	58.5426846551479	0	0	0	0	0	0	35.463092164757	0	0	55.4361041109074	34.7489862793614	0	0	0	67.59	0	14.3836115522155	0	34.5576159515273	24.2164157952191	12.841643245852	6.06636706846161	29.1653780046969	0	0	4.41715093705335	5.45825113378685	0	38.9609375787352	0	0.876611027126901	-0.815460128495842	8.04389917001389	1.93544690792346	1.37364764424288	0	0.235294117647059	22	0	5	1	1	2	1	1	2	4	0	5	1	0	1	1	4	2.291	77.1525	5.01547268665621
CHEMBL4450167	O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCOCC3)cc21	12.5086071743512	-0.36460417191568	12.5086071743512	0.019820483749056	0.680898144819644	311.293	298.189	311.079372516	116	0	0.289269694414638	-0.446604341486458	0.446604341486458	0.289269694414638	0.956521739130435	1.60869565217391	2.30434782608696	16.4781865293407	9.88497965370066	2.34901877626128	-2.25270845641821	2.29587700634271	-2.40070383244617	6.27363022391639	0.028178534101756	1.73479676701738	776.759314681465	15.9743270157587	12.2036335185136	12.2036335185136	11.1647037979464	7.35873386351219	7.35873386351219	5.46185492166887	5.46185492166887	4.10832901711755	4.10832901711755	2.90255162945963	2.90255162945963	-2.73	358689.000876208	13.9003076180685	5.17068272387606	2.10359141430189	131.183704283197	14.0539236217039	0	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	0	0	24.2654682738464	0	30.2827828636807	18.7772154207228	23.5376254430689	17.4736696220814	0	4.89990973085048	0	0	26.303276740851	58.5426846551479	0	0	0	0	0	0	48.6768560937829	4.73686295380005	0	42.5944608650553	34.7489862793614	0	0	0	76.82	0	14.3836115522155	0	34.5576159515273	37.430179724245	0	6.06636706846161	29.1653780046969	0	0	9.1540138908534	10.6689474049746	0	39.0344098009574	0	0.811298527126901	-1.01363271080037	7.96766020335284	0	1.8646501077219	0	0.235294117647059	23	0	6	1	1	2	1	1	2	5	0	6	1	0	1	1	4	1.5274	78.7375	5.16494389827988
CHEMBL4463873	O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCSCC3)cc21	12.5252738410179	-0.344028040228437	12.5252738410179	0.024597741874528	0.685578736764008	327.361	314.257	327.056528896	116	0	0.289164831145346	-0.446604358419256	0.446604358419256	0.289164831145346	1	1.65217391304348	2.34782608695652	32.1664921702513	9.88499040622616	2.34877715411549	-2.24785396764741	2.29792768347346	-2.37223801680079	7.98886507118916	0.07369961243712	1.73479676701738	780.368955155902	15.9743270157587	12.2036335185136	13.0201300994413	11.1647037979464	7.35873386351219	8.51343440189144	5.46185492166887	6.68659979306046	4.10832901711755	5.05082765797729	2.90255162945963	3.80564774002094	-2.34	358689.000876208	14.2648714923804	5.38324461504538	2.211073616601	136.193269079056	9.31706066790382	0	17.3037397841138	5.78324494636494	5.90717972935151	0	14.3836115522155	0	11.7618849493911	0	24.2654682738464	0	41.7884900771743	5.563451491697	18.8007624892688	29.2355545714725	0	4.89990973085048	0	0	24.5952200253187	58.5426846551479	0	0	0	0	0	11.7618849493911	46.9687993782506	0	0	42.5944608650553	34.7489862793614	0	0	0	67.59	0	14.3836115522155	0	34.5576159515273	24.2164157952191	11.5057072134936	6.06636706846161	40.927262954088	0	0	4.41715093705335	5.49226473922903	1.79827414311812	39.2182060972537	0	0.8706735271269	0.935304423460539	8.05237016630956	0	1.29957357016881	0	0.235294117647059	23	0	5	1	1	2	1	1	2	5	0	6	1	0	1	1	4	2.244	85.2435	5.23433144524099
CHEMBL3763919	O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2ccc(Cl)cc2)nn1	13.3520025708252	-0.073795141513396	13.3520025708252	0.073795141513396	0.515427182349175	415.884	397.74	415.119987876	148	0	0.260317885793505	-0.353169480023738	0.353169480023738	0.260317885793505	0.866666666666667	1.6	2.43333333333333	35.4956918670122	10.1325084138402	2.26663029989773	-2.21154625403143	2.35551667732997	-2.29509995713053	6.30097368901035	0.098601494686862	1.44353418761269	1218.26278586496	20.5014247532541	15.9948342073112	16.7507631533296	14.6698364333955	9.57643085597385	9.95439532898308	7.11295574943138	7.54939152990337	5.0308462409851	5.28282255632459	3.5773155238179	3.70330368148764	-3.64	13005050.4438457	18.3924832792611	7.6475221261244	3.53063042144252	178.261500114399	10.2166983348568	5.69392799484846	0	0	5.90717972935151	0	4.79453718407182	4.68180293514519	0	5.09868180830104	53.212527396657	41.9616539024667	5.02263331374133	41.9119666991859	4.79453718407182	34.5702784436347	0	14.9938698391011	0	13.0895128118252	10.2166983348568	100.836712685136	0	0	10.2166983348568	17.0621588240507	0	11.6009398902325	20.9010495684526	13.0895128118252	0	21.6153681623143	78.9932483931524	5.02263331374133	0	0	63.05	0	4.79453718407182	0	5.90717972935151	29.3695256121119	22.6256103157477	0	9.58171266599567	78.9932483931524	15.6288555079622	11.6009398902325	1.76286729969766	5.95411666558692	15.092885870426	12.5951641422308	4.90099607050404	-0.073795141513396	22.9341388105735	1.86976710128496	0.908303625653914	0	0.086956521739131	30	1	6	0	1	1	3	1	4	5	1	7	4	0	0	0	5	4.8838	117.2562	5.95078197732982
CHEMBL3763753	O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2ccc(F)cc2)nn1	13.3289913939678	-0.27290615932252	13.3289913939678	0.100801314352902	0.553569579898099	399.429	381.285	399.149538416	148	0	0.260317885793505	-0.353169480023738	0.353169480023738	0.260317885793505	0.866666666666667	1.6	2.43333333333333	19.1421451705942	10.1324942438777	2.26665791959	-2.21154307462625	2.35537284664066	-2.29510051542338	6.12935118210391	0.098600852462353	1.44353418761269	1218.26278586496	20.5014247532541	15.9948342073112	15.9948342073112	14.6698364333955	9.57643085597385	9.57643085597385	7.11295574943138	7.11295574943138	5.0308462409851	5.0308462409851	3.5773155238179	3.5773155238179	-4	13005050.4438457	18.0555555555556	7.43801652892562	3.41198602526203	172.123769290443	10.2166983348568	11.5111488358944	0	0	5.90717972935151	0	4.79453718407182	9.07221798282	0	5.09868180830104	41.6115875064245	41.9616539024667	0	41.9119666991859	9.18495223174664	22.9693385534022	0	14.9938698391011	0	13.0895128118252	10.2166983348568	101.631300212441	0	0	10.2166983348568	21.4525738717255	0	0	20.9010495684526	13.0895128118252	5.8172208410459	21.6153681623143	78.9932483931524	0	0	0	63.05	0	9.18495223174664	0	18.26915697631	17.802135892458	22.6256103157477	12.1327341369232	21.7144468029189	54.727780119306	15.6288555079622	0	14.7928683838079	0	15.0377351159746	11.7672319466641	4.60455974461615	-0.373707473675422	21.434252358143	1.80900321239607	0.761390045407001	0	0.086956521739131	30	1	6	0	1	1	3	1	4	5	1	7	4	0	0	0	5	4.3695	112.2042	4.76245626185713
CHEMBL3765584	O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2cccc(F)c2)nn1	13.432275980131	-0.286319888130959	13.432275980131	0.108582918270869	0.553569579898099	399.429	381.285	399.149538416	148	0	0.260317885793505	-0.353169480023738	0.353169480023738	0.260317885793505	0.9	1.7	2.56666666666667	19.1421464458274	10.1324881536806	2.26672885729832	-2.21154450977748	2.35539344979319	-2.29510160742357	6.12935138207989	0.098600785842028	1.4523885376339	1235.51278586496	20.5014247532541	15.9948342073112	15.9948342073112	14.6698364333955	9.57643085597385	9.57643085597385	7.11641007312533	7.11641007312533	5.00661757712744	5.00661757712744	3.62281870569804	3.62281870569804	-4	12679642.8772076	18.0555555555556	7.43801652892562	3.41198602526203	172.123769290443	10.2166983348568	11.5111488358944	0	0	5.90717972935151	0	4.79453718407182	9.07221798282	0	5.09868180830104	41.6115875064245	41.9616539024667	0	41.9119666991859	9.18495223174664	22.9693385534022	0	14.9938698391011	0	13.0895128118252	10.2166983348568	101.631300212441	0	0	10.2166983348568	21.4525738717255	0	0	20.9010495684526	13.0895128118252	5.8172208410459	21.6153681623143	78.9932483931524	0	0	0	63.05	0	9.18495223174664	0	18.26915697631	17.802135892458	22.6256103157477	12.1327341369232	21.8449233060704	54.5973036161545	15.6288555079622	0	15.0756345874629	0	15.0275165072789	11.7268297253438	4.43435494708063	-0.394902806401828	21.5058478072157	1.78276077097506	0.675291794378194	0	0.086956521739131	30	1	6	0	1	1	3	1	4	5	1	7	4	0	0	0	5	4.3695	112.2042	5.14206473528057
CHEMBL3765034	O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1	13.3700707820752	-0.426054467772333	13.3700707820752	0.028494926683856	0.379750206770144	426.436	408.292	426.144038436	158	0	0.26926762249489	-0.353169480023738	0.353169480023738	0.26926762249489	0.9375	1.71875	2.5625	16.6282663581525	10.1324119293928	2.2673416339358	-2.2115378051672	2.35575238316614	-2.29510127016624	6.129380378179	-0.384480224775249	1.42703140485465	1332.57848871953	22.0787750224437	16.8805799107296	16.8805799107296	15.5805200359184	9.97620378888933	9.97620378888933	7.41350085772155	7.41350085772155	5.23897285809825	5.23897285809825	3.75588336440686	3.75588336440686	-4.53	31397839.6727271	19.4344858758055	7.95181900399308	3.669285825801	182.611209610017	10.2166983348568	5.69392799484846	0	0	11.5945660040351	0	14.9088554528374	4.68180293514519	0	5.09868180830104	41.6115875064245	29.8289197655434	12.1327341369232	46.8352777480036	9.71784823288949	28.6567248280857	0	14.9938698391011	0	13.0895128118252	10.2166983348568	105.92839764016	0	0	10.2166983348568	22.7495450987342	0	0	25.8243606172703	13.0895128118252	10.1143182687656	21.6153681623143	78.9932483931524	0	0	0	106.19	4.92331104881767	14.9088554528374	0	18.1393224099476	17.802135892458	22.6256103157477	12.1327341369232	33.9776574429936	42.4645694792313	15.6288555079622	0	1.60594364134543	0	25.6269659791294	22.7153297651252	4.28694044867327	-0.133070215485439	21.4084536510819	1.74895975056689	0.573810312896712	0	0.086956521739131	32	1	9	0	1	1	3	1	4	7	1	9	5	0	0	0	5	4.1386	118.9006	6.32790214206428
CHEMBL3765717	O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2cccc3c2OCO3)nn1	13.430107513021	-0.084233532153806	13.430107513021	0.084233532153806	0.533111257881744	425.448	406.296	425.148789468	158	0	0.260317885793505	-0.453582817783121	0.453582817783121	0.260317885793505	0.90625	1.75	2.6875	16.697029605687	10.1322379049092	2.26993727119966	-2.21159090321668	2.36815569635127	-2.29510457362931	6.12940586892871	0.098598657146922	1.30272699164939	1332.72656071926	21.4929885848168	17.0631228272266	17.0631228272266	15.7591528308725	10.2956969099331	10.2956969099331	7.63741257975634	7.63741257975634	5.58350243996242	5.58350243996242	4.09011816864735	4.09011816864735	-4.33	54863554.0511993	18.4398303681274	7.41911427619638	3.12819620644057	183.544435307398	19.6904242424569	5.69392799484846	11.4990236665678	6.79294230609983	5.90717972935151	0	4.79453718407182	4.68180293514519	0	5.09868180830104	41.6115875064245	30.331835342308	5.563451491697	41.9119666991859	14.2682630916719	22.9693385534022	0	14.9938698391011	0	13.0895128118252	17.0096406409566	89.7477123029332	0	11.4990236665678	19.6904242424569	17.0621588240507	11.4990236665678	0	27.6939918745524	13.0895128118252	0	21.6153681623143	72.9268813246908	0	0	0	81.51	0	4.79453718407182	0	12.7001220354513	24.3468922983706	34.1246339823155	0	9.58171266599567	72.9268813246908	15.6288555079622	9.4737259076001	12.7804768506636	0	15.1659097197062	11.9698830821971	4.73357679229592	1.39227496444609	21.0798144930205	1.85646825396825	1.02159584370235	0	0.125	32	1	8	0	2	2	3	1	4	7	1	8	4	0	0	0	6	3.9591	118.3692	4.97183558057553
CHEMBL3765204	O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2ccccc2)nn1	13.3325937389163	-0.059574653808059	13.3325937389163	0.059574653808059	0.574590100391537	381.439	362.287	381.158960228	142	0	0.260317885793505	-0.353169480023738	0.353169480023738	0.260317885793505	0.793103448275862	1.51724137931034	2.37931034482759	16.1533001240434	10.132514647228	2.26646385517622	-2.21153916587491	2.35524520403731	-2.29509958291946	6.12934426984363	0.098601578014584	1.46508530752051	1168.62885830984	19.631181265251	15.6942200034916	15.6942200034916	14.2759895832781	9.47676501694628	9.47676501694628	6.97208812838501	6.97208812838501	4.96041363887092	4.96041363887092	3.57091968511997	3.57091968511997	-3.93	9114319.25900313	17.1876480054964	7.23812793871511	3.36005831572146	167.958233887517	10.2166983348568	5.69392799484846	0	0	5.90717972935151	0	4.79453718407182	4.68180293514519	0	5.09868180830104	59.8106887118094	29.8289197655434	0	41.9119666991859	4.79453718407182	22.9693385534022	0	14.9938698391011	0	13.0895128118252	10.2166983348568	101.880446439856	0	0	10.2166983348568	17.0621588240507	0	0	20.9010495684526	13.0895128118252	0	21.6153681623143	85.059615461614	0	0	0	63.05	0	4.79453718407182	0	5.90717972935151	18.6529643035221	28.3195383105961	0	9.58171266599567	72.9268813246908	27.7615896448855	0	1.79669194066516	0	15.0875909044492	11.9211631252061	5.05192897152715	-0.059574653808059	25.4834188460277	1.89595049130763	0.989497041291774	0	0.086956521739131	29	1	6	0	1	1	3	1	4	5	1	6	4	0	0	0	5	4.2304	112.2462	5.37571790416433
CHEMBL3764611	O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2ccccc2F)nn1	13.935936498832	-0.283467911565439	13.935936498832	0.118792760803944	0.553569579898099	399.429	381.285	399.149538416	148	0	0.260317885793505	-0.353169480023738	0.353169480023738	0.260317885793505	0.866666666666667	1.6	2.46666666666667	19.1421932790288	10.1324526690478	2.26712646378334	-2.21155935149169	2.35548649425778	-2.29511134220518	6.12935229816541	0.098600970426212	1.4617509571523	1235.51278586496	20.5014247532541	15.9948342073112	15.9948342073112	14.6866731858011	9.58241392011756	9.58241392011756	7.07789912001829	7.07789912001829	5.0631970909068	5.0631970909068	3.60159301224311	3.60159301224311	-4	13266609.8022845	18.0555555555556	7.43801652892562	3.30280957336108	172.123769290443	10.2166983348568	11.5111488358944	0	0	5.90717972935151	0	4.79453718407182	9.07221798282	0	5.09868180830104	47.6779545748861	30.331835342308	5.563451491697	41.9119666991859	9.18495223174664	22.9693385534022	0	14.9938698391011	0	13.0895128118252	10.2166983348568	101.631300212441	0	0	10.2166983348568	21.4525738717255	0	0	20.9010495684526	13.0895128118252	5.8172208410459	21.6153681623143	78.9932483931524	0	0	0	63.05	0	9.18495223174664	0	24.8139133822225	16.8208309782425	17.0621588240507	6.06636706846161	40.0440245114552	42.4645694792313	15.6288555079622	0	15.5134617728305	0	15.0137940342319	11.6673863890754	4.11310486326942	-0.402260672369382	21.6597054889039	1.7426171579743	0.525524299417246	0	0.086956521739131	30	1	6	0	1	1	3	1	4	5	1	7	4	0	0	0	5	4.3695	112.2042	5.06398920428479
CHEMBL2237655	O=CCN1N=C(c2ccc3ccccc3c2)CC1/C=C/c1ccccc1	11.0636115839561	0.09895964558663	11.0636115839561	0.09895964558663	0.639311670327971	340.426	320.266	340.15756326	128	0	0.140537518346495	-0.30132447377397	0.30132447377397	0.140537518346495	0.961538461538462	1.73076923076923	2.53846153846154	16.1301718577945	9.9978695715155	2.24529892759492	-2.17079616100215	2.23749794462673	-2.2586092488799	6.04271609990357	-0.108556056444099	1.5924885209249	975.679081743736	17.7693739456852	14.4544933508709	14.4544933508709	12.8308311381445	8.83519523011715	8.83519523011715	6.43860239168231	6.43860239168231	4.68914919990606	4.68914919990606	3.32422427789632	3.32422427789632	-3.2	1791681.17431723	16.2782765458807	7.35897131799881	3.42416017199677	152.816136748701	4.79453718407182	6.28616052312956	0	0	0	0	5.00891252395453	0	5.10140752573972	0	78.8820779667455	27.9657184807852	6.42082162292601	18.2982822378312	4.79453718407182	28.8463140616637	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	89.9993279117672	0	0	0	0	0	0	29.5933552849153	4.79453718407182	0	17.54772460632	83.9738324541129	0	16.8484685357635	0	32.67	0	4.79453718407182	0	6.04184082914796	6.54475640591258	29.5455701322203	10.7724484289296	0	35.3407478662626	54.616609692899	5.10140752573972	0	0	11.0636115839561	9.01676070746865	3.29928984582304	0	25.032756975459	5.94782134458722	0.306426209372638	0	0.130434782608696	26	0	3	0	1	1	3	0	3	3	0	3	5	0	0	0	4	4.5305	107.136	4.71964930695399
CHEMBL2237654	O=CCN1N=C(c2ccc3ccccc3c2)CC1c1ccc2ccccc2c1	11.2571518858793	0.079885571512555	11.2571518858793	0.079885571512555	0.457771347817708	364.448	344.288	364.15756326	136	0	0.140537984389912	-0.301324469858998	0.301324469858998	0.140537984389912	0.821428571428571	1.46428571428571	2.17857142857143	16.1301791542489	9.95208649423018	2.28212116621865	-2.21580799650611	2.33824451470717	-2.20945110916342	6.04256620209918	-0.108761033190254	1.51485836447081	1211.29610969669	18.9240744840645	15.4544933508709	15.4544933508709	13.8139943857389	9.57322910182973	9.57322910182973	7.22384017991961	7.22384017991961	5.49820498845468	5.49820498845468	4.04791817561467	4.04791817561467	-3.46	6099303.65033705	16.6947353104533	6.93076697831606	2.95003826334447	163.457520083827	4.79453718407182	6.28616052312956	0	0	0	0	5.00891252395453	0	5.10140752573972	0	72.7964048215393	44.8045339781764	6.42082162292601	18.2982822378312	4.79453718407182	33.5427423837594	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	96.0560419418566	0	0	0	0	0	0	23.5515144557674	4.79453718407182	0	23.589565435468	90.0305464842023	0	21.5448968578592	0	32.67	0	4.79453718407182	0	6.04184082914796	6.54475640591258	23.9821186405233	27.1083483495562	0	5.00891252395453	84.9291389584626	5.10140752573972	0	0	11.2571518858793	11.5968937898668	3.35068426135887	0	29.7675182152424	1.72757847274712	0.300173374905518	0	0.12	28	0	3	0	1	1	4	0	4	3	0	3	4	0	0	0	5	5.343	114.561	6.69897000433602
CHEMBL2237903	O=CCN1N=C(c2ccc3ccccc3c2)CC1c1cccc(Br)c1	11.102455086233	0.08719471739313	11.102455086233	0.08719471739313	0.587769429827597	393.284	376.148	392.052425264	124	0	0.140537984401388	-0.301324469858976	0.301324469858976	0.140537984401388	1.04	1.88	2.68	79.9187312009656	9.96804798400671	2.28111672638806	-2.21269303118888	2.33382870825933	-2.20940501498512	9.10300333590442	-0.108761309115415	1.69368051838894	966.777094440973	17.2254038713152	13.6004070163112	15.1864035554259	12.2415147406675	8.26819440247805	9.06119267203541	6.1722577112361	7.08793324002779	4.5733568886922	5.06660852740924	3.34671223405307	3.76365757870413	-2.46	963451.568386568	16.0325839915768	6.80627498667587	3.21976624125452	154.643403157734	4.79453718407182	6.28616052312956	0	0	0	0	5.00891252395453	0	5.10140752573972	0	64.4608804456422	40.0984526177084	10.8935411387584	18.2982822378312	4.79453718407182	38.7002378527792	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	82.3296602523041	0	0	0	0	0	15.9299438979493	23.5515144557674	4.79453718407182	0	23.589565435468	76.3041647946498	0	10.7724484289296	0	32.67	0	4.79453718407182	0	6.04184082914796	6.54475640591258	34.0182896480527	10.7724484289296	0	29.274380797801	58.3945133771806	5.10140752573972	1.03722981810825	3.52985716338166	11.102455086233	9.0586407817004	3.30596160609306	0	23.0405470468562	1.7087794600865	0.299862370874276	0	0.142857142857143	25	0	3	0	1	1	3	0	3	3	0	4	4	0	0	0	4	4.9523	104.755	4.96337110463784
CHEMBL2237897	O=CCN1N=C(c2ccc3ccccc3c2)CC1c1cccc(Cl)c1Cl	11.1375928553325	-0.103823801125388	11.1375928553325	0.103823801125388	0.557841792689929	383.278	367.15	382.063968492	130	0	0.140537993421691	-0.301324469822889	0.301324469822889	0.140537993421691	1.03846153846154	1.84615384615385	2.65384615384615	35.4982624071742	9.96650115969828	2.30006016562827	-2.22406526254515	2.3826276853693	-2.21331161142162	6.42077787594134	-0.108761552234455	1.71902299467213	1015.81864019024	18.0956473593183	13.9010212201308	15.4128791121678	12.669035095596	8.37982636979304	9.13575531581149	6.26029725546983	7.04546185521967	4.68037367213854	5.51389406912886	3.39126165954396	3.82504473770551	-2.36	1456365.38127704	17.0738662987312	7.1009540098333	3.08784335750682	161.382388005856	4.79453718407182	6.28616052312956	0	0	0	0	5.00891252395453	0	5.10140752573972	0	71.7328163281579	34.0320855492468	6.42082162292601	28.3435488653139	4.79453718407182	45.9721737352949	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	81.8358402954927	0	0	0	0	0	23.201879780465	23.5515144557674	4.79453718407182	0	23.589565435468	65.7650782103558	10.0452666274827	10.7724484289296	0	32.67	0	4.79453718407182	0	12.5865972350605	16.4660882504087	23.1247485092942	10.7724484289296	11.0752795924161	24.2654682738464	30.331835342308	28.3032873062047	0	12.5910724822492	11.1375928553325	9.86897727496859	2.88838015453095	0	19.9910446879873	1.53226770492148	0.212887062232301	0	0.142857142857143	26	0	3	0	1	1	3	0	3	3	0	5	4	0	0	0	4	5.4966	107.075	4.7476324855401
CHEMBL2237894	O=CCN1N=C(c2ccc3ccccc3c2)CC1c1cccc([N+](=O)[O-])c1	11.1117143454923	-0.409111045780418	11.1117143454923	0.039544632923061	0.390398257342197	359.385	342.249	359.126991404	134	0	0.269278445824338	-0.301324469858702	0.301324469858702	0.269278445824338	1.07407407407407	1.88888888888889	2.66666666666667	16.6282525742241	9.96464746056107	2.29014233949169	-2.2088738056483	2.33714372348031	-2.21045788814658	6.0414660052207	-0.38449890557629	1.68692758675879	1061.23100509777	18.8027541405049	14.4861527197297	14.4861527197297	13.1521983431904	8.66796733539353	8.66796733539353	6.46934849583231	6.46934849583231	4.805712169663	4.805712169663	3.47847994400121	3.47847994400121	-3.54	2391169.35730443	16.9031572578641	6.99279227372943	3.28975156226185	155.428831274592	4.79453718407182	6.28616052312956	0	0	5.68738627468356	0	15.1232307927201	0	5.10140752573972	0	48.5309365476929	27.9657184807852	18.5535557598492	23.2215932866489	9.71784823288949	28.4576802295134	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	87.9712590052373	0	0	0	5.68738627468356	0	0	28.474825504585	4.79453718407182	10.1143182687656	23.589565435468	71.8314452788174	0	10.7724484289296	0	75.81	4.92331104881767	14.9088554528374	0	18.2739835097441	6.42082162292601	33.8971969382238	6.06636706846161	17.1416466608778	24.2654682738464	29.3668757995862	0	0	0	21.7952945960239	19.7098599042026	2.69438553533341	0	20.5971148470722	1.39338495737801	0.143293493323256	0	0.142857142857143	27	0	6	0	1	1	3	0	3	5	0	6	5	0	0	0	4	4.098	103.7094	5.52578373592375
CHEMBL2237893	O=CCN1N=C(c2ccc3ccccc3c2)CC1c1ccccc1	11.0447776170972	0.123028050726463	11.0447776170972	0.123028050726463	0.676456835245284	314.388	296.244	314.141913196	118	0	0.140537984375915	-0.301324469859025	0.301324469859025	0.140537984375915	0.958333333333333	1.70833333333333	2.5	16.1301755429997	9.96820014238121	2.27763406808555	-2.20920833937232	2.32183961873896	-2.2085320699973	6.04126654779387	-0.108761147596097	1.69160106000807	901.870512167436	16.3551603833121	13.2997928124916	13.2997928124916	11.8476678905501	8.16852856345048	8.16852856345048	6.02793576649578	6.02793576649578	4.52425560438549	4.52425560438549	3.30803931212666	3.30803931212666	-2.94	691574.870522606	14.6395921667154	6.2818481495644	2.6914781304892	140.775855552092	4.79453718407182	6.28616052312956	0	0	0	0	5.00891252395453	0	5.10140752573972	0	66.7300377530777	27.9657184807852	6.42082162292601	18.2982822378312	4.79453718407182	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	83.9233078049333	0	0	0	0	0	0	23.5515144557674	4.79453718407182	0	23.589565435468	77.8978123472791	0	10.7724484289296	0	32.67	0	4.79453718407182	0	6.04184082914796	6.54475640591258	23.9821186405233	16.3358999206266	0	35.3407478662626	42.4645694792313	5.10140752573972	0	0	11.0447776170972	9.06411742333144	3.3596068489124	0	25.146967083742	1.73508437788696	0.316113315696649	0	0.142857142857143	24	0	3	0	1	1	3	0	3	3	0	3	4	0	0	0	4	4.1898	97.055	5.13076828026902
CHEMBL2237896	O=CCN1N=C(c2ccc3ccccc3c2)CC1c1ccccc1[N+](=O)[O-]	11.4210473856705	-0.386466311833375	11.4210473856705	0.049407824985928	0.390398257342197	359.385	342.249	359.126991404	134	0	0.27424591542962	-0.301324469677571	0.301324469677571	0.27424591542962	1.07407407407407	1.81481481481482	2.59259259259259	16.6283909075147	9.95774679199939	2.32438421773781	-2.20822254747488	2.36617367710158	-2.21774271360228	6.0421139164302	-0.385510425624461	1.7259203261798	1061.23100509777	18.8027541405048	14.4861527197297	14.4861527197297	13.169035095596	8.67395039953724	8.67395039953724	6.43317767415841	6.43317767415841	4.83235914999795	4.83235914999795	3.54900640208847	3.54900640208847	-3.54	2414106.4852728	16.9031572578641	6.99279227372943	3.17004725863885	155.428831274592	4.79453718407182	6.28616052312956	0	0	5.68738627468356	0	15.1232307927201	0	5.10140752573972	0	48.5309365476929	28.4686340575498	12.4871886913876	28.7850447783459	9.71784823288949	28.4576802295134	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	87.9712590052373	0	0	0	5.68738627468356	0	0	28.474825504585	4.79453718407182	10.1143182687656	23.589565435468	71.8314452788174	0	10.7724484289296	0	75.81	0	14.9088554528374	0	23.1972945585618	11.984273114623	28.3337454465268	6.06636706846161	23.2080137293394	36.3982024107697	11.1677745942013	0	0	0	22.1642864120228	19.913120232907	2.41082117427626	0	20.4706661349806	1.28337141492399	0.091067964222727	0	0.142857142857143	27	0	6	0	1	1	3	0	3	5	0	6	5	0	0	0	4	4.098	103.7094	5.52143350440616
CHEMBL2237904	O=CCN1N=C(c2ccc3ccccc3c2)CC1c1ccco1	10.9524369771376	-0.016971949273537	10.9524369771376	0.016971949273537	0.689024977797306	304.349	288.221	304.121177752	114	0	0.140540558869536	-0.467078322699457	0.467078322699457	0.140540558869536	1.1304347826087	2	2.78260869565217	16.3346220788592	9.99496056966111	2.29835153857205	-2.18205340665148	2.32499986139697	-2.20497109384866	6.04076508106509	-0.108825204228587	1.69440074136592	867.971702190328	15.6480536021256	12.5533405645763	12.5533405645763	11.3476678905501	7.65301316781645	7.65301316781645	5.63267174111726	5.63267174111726	4.21151738136632	4.21151738136632	3.07126639887822	3.07126639887822	-2.88	459487.880764768	13.7603060308186	5.72299831968074	2.5239738153643	133.570184816169	9.21168812112517	18.088248771152	0	0	0	0	5.00891252395453	0	5.10140752573972	0	36.3982024107697	34.5350011260114	6.42082162292601	18.5196044043223	9.21168812112517	22.7702939548298	0	5.00891252395453	5.10140752573972	12.462662452074	6.54475640591258	72.184165522365	0	0	0	0	0	0	23.5515144557674	4.79453718407182	0	23.7863613626454	70.3790250745866	0	10.7724484289296	0	45.81	0	4.79453718407182	0	12.5865972350605	0	29.7423660593977	10.7724484289296	11.2720755195936	24.2654682738464	35.4332428680478	4.41715093705335	5.51751154262337	0	10.9524369771376	8.85409139581759	2.07653533635677	0.839249233644075	18.3917678288155	3.26875695494247	0.266317397329302	0	0.157894736842105	23	0	4	0	1	1	2	1	3	4	0	4	4	0	0	0	4	3.7828	89.321	4.63827216398241
CHEMBL2417849	O=CN1N=C(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1c1ccc(Cl)cc1	11.5895535044155	-0.131874582939734	11.5895535044155	0.131874582939734	0.341211375504699	461.352	443.208	460.085766556	158	0	0.229980312540599	-0.354927656251534	0.354927656251534	0.229980312540599	0.9375	1.6875	2.4375	35.4967849826351	9.98325882879101	2.28040297416337	-2.16801985562971	2.32681833981982	-2.16692608149304	6.31034552564605	-0.119209413639004	1.35925333627016	1320.36581781693	22.0787750224437	16.8731788420131	18.38503673405	15.6016880859736	10.0887305635307	10.8446595095492	7.52592140043552	8.39879296137949	5.50688885159941	5.99396226972663	3.88640337523652	4.17873508794756	-3.41	34044515.5874816	20.4903244584991	8.61304994405487	4.04747008267992	194.844050262078	5.31678860400633	0	0	6.41009530611612	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	47.4673480543115	59.6578395310869	39.4239285858537	17.2702265495349	4.79453718407182	57.6013575708	0	9.99289104490174	5.10140752573972	12.462662452074	5.31678860400633	100.165418004029	0	0	5.31678860400633	11.3747725493671	0	23.201879780465	22.1146713537886	4.79453718407182	0	23.589565435468	84.0946559188921	10.0452666274827	10.9029249320811	0	57.59	0	4.79453718407182	0	6.04184082914796	16.4660882504087	45.526380773729	5.00891252395453	6.19684357161308	72.7964048215393	15.4021746506933	23.201879780465	0	12.0831036363644	15.9716474169046	11.7578259075987	5.57547649170642	0	23.0013888683463	3.16611323463522	0	0	0.08	32	1	5	0	1	1	3	1	4	4	1	7	5	0	0	0	5	6.5927	129.7277	6.31875876262441
CHEMBL2417850	O=CN1N=C(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1c1ccccc1	11.5486798761576	-0.068047422445907	11.5486798761576	0.068047422445907	0.40162529303339	426.907	407.755	426.124738908	152	0	0.229980312491786	-0.354927656251534	0.354927656251534	0.229980312491786	1	1.80645161290323	2.58064516129032	35.4956919155696	9.98363658347164	2.27838067271037	-2.16513914007901	2.32013152523036	-2.16636671423855	6.3091051255286	-0.119209575588602	1.36730755056464	1271.95749845768	21.2085315344407	16.5725646381935	17.328493584212	15.2078412358562	9.98906472450313	10.3670291975124	7.38505377938915	7.82148955986113	5.43645624948522	5.67155335227296	3.87666196949458	4.04300552453587	-3.7	24085944.0812415	19.2746042115363	8.20352274997685	3.87579569192067	184.540784035196	5.31678860400633	0	0	6.41009530611612	0	0	9.77851570501903	5.00891252395453	5.10140752573972	0	54.0655093694638	47.5251053941637	34.4012952721123	17.2702265495349	4.79453718407182	46.0004176805675	0	9.99289104490174	5.10140752573972	12.462662452074	5.31678860400633	101.209151758749	0	0	5.31678860400633	11.3747725493671	0	11.6009398902325	22.1146713537886	4.79453718407182	0	23.589565435468	90.1610229873538	5.02263331374133	10.9029249320811	0	57.59	0	4.79453718407182	0	6.04184082914796	11.4434549366673	45.526380773729	5.00891252395453	6.19684357161308	78.8627718900009	15.4021746506933	11.6009398902325	0	6.08407867526195	15.9333163804383	11.1595153234442	5.74156953872416	0	25.6162074663548	3.24309039355434	0	0	0.08	31	1	5	0	1	1	3	1	4	4	1	6	5	0	0	0	5	5.93930000000001	124.7177	5.32239304727951
CHEMBL3357018	O=Nc1c2cccnc2n2nnc3ccc(Cl)cc3c12	11.2518957860922	0.301172839506173	11.2518957860922	0.301172839506173	0.501320179918449	283.678	277.63	283.026087492	96	0	0.165012917313825	-0.236448039238165	0.236448039238165	0.165012917313825	1.2	2.1	2.95	35.495691358791	10.1678156612523	2.17144325404234	-2.00037713312436	2.35579572787555	-1.96333647982104	6.31303099509097	0.846201908935083	2.37808757713499	994.228110952566	13.6898699653825	9.98638235611064	10.7423113021291	9.79202499788428	5.84116497381079	6.21912944682002	4.32578714168156	4.76222292215354	3.22543796840076	3.4605350711885	2.38354170439889	2.55564472835176	-2.6	80665.5170373869	11.2454440599769	3.94480912004544	1.36318557475582	116.506741868941	0	11.2040869922998	5.64717722076773	0	0	0	0	4.98397852094721	4.51539789361562	10.0057470522893	16.8143249858874	35.5087172701667	16.6057010998192	10.9029249320811	0	44.7413532498459	0	19.8114433185187	5.17688192785866	0	0	46.4583774716507	0	0	0	5.68738627468356	0	11.6009398902325	19.8114433185187	0	4.90706524398828	0	41.7055608417798	5.02263331374133	27.4530270849298	0	72.51	0	4.90706524398828	0	0	32.7768224588899	5.3862242144648	4.51539789361562	36.5286789139211	0	20.4729273527618	11.6009398902325	1.51858024691358	6.03150246003751	15.4876861300076	13.2847641093474	2.06717435122197	0	8.75592260155091	1.6321478786988	0	0	0	20	0	6	0	0	0	1	3	4	6	0	7	1	0	0	0	4	3.482	76.259	6.13076828026902
CHEMBL2263482	O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(N2N=C3c4ccccc4CC3C2c2cccs2)cc1	12.9352518105279	-3.83763002803407	12.9352518105279	0.014323491047809	0.330600792301519	530.7	508.524	530.090488944	180	0	0.263129382356594	-0.331960505495963	0.331960505495963	0.263129382356594	0.944444444444444	1.69444444444444	2.44444444444444	32.233359868941	9.94313447517966	2.43971555478939	-2.26312667719035	2.467399581859	-2.33698646847944	7.91544780978211	0.564299066502502	1.26246135354953	1550.3336699329	24.7000953660034	19.035080269919	21.4845700127022	17.4931330655967	11.4781728215038	14.2492371708169	8.67738062915036	11.7473034691862	6.44942201343192	9.09133411115339	4.85321592482111	7.08247504323201	-3.53	308389145.606766	22.9038445936894	9.16233308357853	4.19011844735371	218.90066995616	5.31678860400633	0	5.11243688472476	0	10.0232911534076	0	9.73100738840662	8.41779698432894	5.10140752573972	11.3367858779347	48.5309365476929	72.0467788073669	22.0458910062432	22.33639558212	8.41779698432894	55.7768449112516	0	4.72209486445209	11.0193135719011	17.3581459275917	10.3257011279609	112.379618974485	0	0	15.047795992413	11.3747725493671	0	23.5546593209814	19.2419188718244	16.4441127763336	5.91790604616139	22.0458910062432	106.372459798648	0	0	0	73.8	10.0232911534076	8.41779698432894	0	21.9676672355519	5.68738627468356	17.8198929003803	16.0040501770953	35.6022541517812	35.3407478662626	51.817148649694	17.3192809687864	28.3081335346274	6.9288981308006	1.3710935512362	12.0731650288991	5.1817475694328	0.257000302131161	28.6934695124749	0.940789065098549	0	-3.83763002803407	0.111111111111111	36	2	6	1	1	2	3	1	4	6	2	9	5	0	0	0	6	5.5613	149.1382	4.64016451766011
CHEMBL3113281	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1c(Cl)cccc1Cl	13.1983928120274	-4.14089540291425	13.1983928120274	0.004347114942803	0.208424233109079	518.407	505.303	516.983686636	166	0	0.264394158011226	-0.506110783153946	0.506110783153946	0.264394158011226	0.96969696969697	1.6969696969697	2.45454545454545	35.4968415419552	10.0858522974233	2.23839869476634	-2.15578010690845	2.43469310080821	-2.14149832410699	7.99227999124801	0.468947821563456	1.65088037429025	1620.16956878234	23.1645614600706	16.45127918177	19.5961302356624	15.8481737754539	9.38421085634204	12.4397996308826	6.85476257707992	10.3190577235698	4.80800202922285	8.1619717266218	3.35610164271415	6.51678132231182	-3.05	40428123.6796693	21.7778200854154	8.37994346566672	3.95107719287202	201.611539266297	10.0905059157879	27.5149760798517	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	65.2956000721642	18.1991012053848	10.7724484289296	26.9554564524485	13.5243243791696	72.6107685252609	0	19.9359140837888	0	14.8169269297048	4.72209486445209	71.2308433247046	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	34.9637647298561	33.4602384629585	10.0232911534076	0	0	76.0025036269268	10.0452666274827	21.9363263673136	0	120.86	10.0232911534076	13.5243243791696	0	26.3776482109679	31.8577698215006	11.7618849493911	30.8537413549139	30.331835342308	0	24.6580089482409	23.201879780465	28.9675543945259	13.4176159699888	15.5888517283044	12.4219249747267	1.31842795597324	-0.013332003583326	12.8811414759944	2.86426646253968	0	-4.14089540291425	0	33	3	8	0	0	0	3	2	5	7	3	12	5	0	0	0	5	5.4705	128.69	4.55893359336074
CHEMBL3113286	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(-c2ccccc2)cc1	13.3734246210473	-3.91461026077097	13.3734246210473	0.029666232955305	0.184741395411875	525.615	506.463000000001	525.092931468	182	0	0.261410473812574	-0.506110783153947	0.506110783153947	0.261410473812574	0.810810810810811	1.51351351351351	2.2972972972973	32.2332987958099	10.0676281337462	2.19918008930351	-2.14875196651869	2.43051424926581	-2.12941996939025	7.99226200094698	0.468947641891313	1.38518905701234	1855.15995989964	25.4072021471899	19.1594518508893	20.7924450127448	17.9931330655967	11.2442802550454	13.5439400835675	8.19438254622414	10.90743366956	5.89207678303607	8.30748275661294	4.08188722479879	6.09635571569184	-4.41	488977784.537045	23.016482905512	9.23058428040898	4.36639023250851	216.062101018598	10.0905059157879	22.6194926043339	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	78.4919227024688	29.3260041887788	10.7724484289296	21.8056733004836	13.5243243791696	49.4088887447959	0	19.9359140837888	0	14.8169269297048	4.72209486445209	97.5837791079917	0	16.8764148166779	4.72209486445209	5.68738627468356	5.74951183328391	11.7618849493911	33.4602384629585	10.0232911534076	0	0	112.400706037696	0	33.0632293507076	0	120.86	10.0232911534076	13.5243243791696	0	10.6449953088017	37.5451560961842	11.126902983394	24.4165250989202	54.5973036161545	30.331835342308	24.6580089482409	0	29.4640769757806	1.19154121477666	16.1496882781612	12.6847343611023	3.3900804648981	0.029666232955305	25.1728690956805	2.91528697074967	0	-3.91461026077097	0	37	3	8	0	0	0	4	2	6	7	3	10	6	0	0	0	6	5.83070000000001	144.106	4.36341181627016
CHEMBL3113282	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(C(F)(F)F)cc1	13.0053462322844	-4.58723031822441	13.0053462322844	0.088559602241059	0.216918576343879	517.514	503.402	517.049015968	178	0	0.415910895480265	-0.506110783153947	0.506110783153947	0.415910895480265	0.971428571428571	1.68571428571429	2.4	32.233298766312	10.0858489901069	2.30480803893258	-2.15021940071877	2.43119242253178	-2.13824736311986	7.99225785656742	-0.137173078128912	1.5702041239219	1670.22326988109	24.7943179720676	17.4065939239689	19.0395870858243	16.6319782859305	9.90054336203628	12.2002031905584	7.32611621148233	10.0391673348182	5.11228121670808	7.52768719028495	3.44781642929098	5.46228492018403	-3.84	89802460.7560828	22.9278003108818	8.42864692126432	4.34867744484359	199.866555135709	10.0905059157879	22.6194926043339	5.64717722076773	0	10.0232911534076	6.17629851744348	4.72209486445209	23.3697325471706	13.1712451430245	0	36.0273532232376	30.331835342308	10.7724484289296	27.3691247921806	26.6955695221941	49.4088887447959	0	19.9359140837888	0	20.9932254471483	4.72209486445209	72.8153952573806	0	5.74951183328391	4.72209486445209	18.858631417708	5.74951183328391	11.7618849493911	33.4602384629585	16.1995896708511	0	5.563451491697	82.0688706953884	0	21.9363263673136	0	120.86	21.7630411625481	26.6955695221941	0	16.3323815834852	43.9905039584238	23.8946190863143	18.7210072179907	24.2654682738464	0	24.6580089482409	0	67.0532447994916	1.07165006026388	15.2076878954198	12.1343773244884	0.13782657528828	-0.088559602241059	11.213981075985	-1.81827814528276	0	-4.24526331674645	0.045454545454546	35	3	8	0	0	0	3	2	5	7	3	13	5	0	0	0	5	5.1825	123.672	4.28516748756667
CHEMBL3113290	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(Cl)cc1	12.9938312096086	-3.89106515600067	12.9938312096086	0.019739295830566	0.241890347674254	483.962	469.85	483.022658988	160	0	0.261411506096915	-0.506110783153947	0.506110783153947	0.261411506096915	1	1.75	2.53125	35.495692710364	10.0858527747165	2.19663417048182	-2.14639642772727	2.42976611723611	-2.12853023454396	7.99225765214988	0.468948209319462	1.62018690338942	1570.29926980306	22.2943179720676	16.1506649779504	18.5395870858243	15.4206534205253	9.27257888902705	11.9502031905584	6.75789989808087	9.90738680188873	4.74427587235717	7.41165816127352	3.2384949382879	5.3789515868507	-3.34	28326887.2728648	20.5564528672072	7.97184847944679	3.72362425861159	191.308273039415	10.0905059157879	22.6194926043339	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	47.6282931134701	30.331835342308	15.7950817426709	21.8056733004836	13.5243243791696	61.0098286350284	0	19.9359140837888	0	14.8169269297048	4.72209486445209	72.2745770794249	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	23.3628248396236	33.4602384629585	10.0232911534076	0	0	82.0688706953884	5.02263331374133	21.9363263673136	0	120.86	10.0232911534076	13.5243243791696	0	10.6449953088017	42.5677894099255	0	48.6819933727666	30.331835342308	0	24.6580089482409	11.6009398902325	28.6220328525758	7.06183803437117	15.9595271006293	12.963337236619	1.43570176199788	0.019739295830566	14.4647155338648	2.89195111789	0	-3.89106515600067	0	32	3	8	0	0	0	3	2	5	7	3	11	5	0	0	0	5	4.8171	123.68	4.50100063641985
CHEMBL3113279	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(Cl)s1	12.890723058941	-3.86075651402536	12.890723058941	0.022216264592257	0.237437953416976	489.991	477.895	488.979079924	156	0	0.270964985956172	-0.50611078315389	0.50611078315389	0.270964985956172	1.09677419354839	1.90322580645161	2.67741935483871	35.4960187070197	10.0858592102989	2.20884534682985	-2.13970182563025	2.43219618107383	-2.11481291883703	7.99241024235346	0.468948854147764	1.63291969578003	1548.29232361115	21.587211190881	15.404212730035	18.6096314188366	14.9206534205253	8.77014357696796	12.264264459427	6.36252249742431	11.0174979831387	4.43374073527496	8.55622309102008	3.05824434116343	6.55537900365403	-2.86	18382143.1155077	20.0655946584037	7.67981406525159	3.69433378455879	188.948636309827	10.0905059157879	26.828671781856	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	11.3367858779347	47.6282931134701	18.1991012053848	10.7724484289296	21.2465188407115	13.5243243791696	72.3466145129631	0	19.9359140837888	0	14.1306226317091	4.72209486445209	59.455538644506	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	34.6996107175584	33.4602384629585	10.0232911534076	0	0	69.2498322604695	4.33632901574563	21.9363263673136	0	120.86	10.0232911534076	13.5243243791696	0	9.95869101080599	41.8814851119298	11.3367858779347	36.5492592358434	30.331835342308	0	24.6580089482409	11.6009398902325	28.8752373036123	8.0505192322765	15.8726311976174	12.5061879090181	1.44354557062632	0.022216264592257	11.5595391427583	2.89199100463527	0	-3.86075651402536	0	31	3	8	0	0	0	2	3	5	8	3	12	5	0	0	0	5	4.8786	121.557	4.24603413413484
CHEMBL3113275	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(F)c(Cl)c1	13.5189764763604	-4.10603429180314	13.5189764763604	0.032729499870553	0.2297935189302	501.952	488.848	501.013237176	166	0	0.261466971091748	-0.506110783153947	0.506110783153947	0.261466971091748	1.06060606060606	1.84848484848485	2.63636363636364	35.4956931495373	10.0858524525627	2.20569672976248	-2.14780690927998	2.43043289215192	-2.13195586479895	7.99225931529653	0.468946049792036	1.6208628226103	1642.41956878234	23.1645614600706	16.45127918177	18.8402012896439	15.8313370230482	9.37822779219833	12.0558520937297	6.87989483647771	10.0001460865542	4.82170399598903	7.50852479794027	3.26875850083244	5.55427161113382	-3.41	41513424.4169949	21.4364698865476	8.17685884248225	3.94408353988264	195.473808442342	10.0905059157879	28.4367134453798	5.64717722076773	0	10.0232911534076	0	4.72209486445209	27.7601475948454	0	0	47.6282931134701	24.2654682738464	10.7724484289296	26.828306614225	17.9147394268445	61.0098286350284	0	19.9359140837888	0	14.8169269297048	4.72209486445209	72.0254308520092	0	5.74951183328391	4.72209486445209	10.0778013223584	5.74951183328391	23.3628248396236	33.4602384629585	10.0232911534076	5.8172208410459	0	76.0025036269268	5.02263331374133	21.9363263673136	0	120.86	15.8405119944535	17.9147394268445	0	21.3550148972266	31.8577698215006	29.9609861547759	18.7210072179907	24.2654682738464	0	24.6580089482409	11.6009398902325	42.0586548315817	6.89447711228597	15.5273788635923	12.0221461068957	1.26508822315361	-0.755546077543177	11.4524293342267	2.8358503420548	0	-4.10603429180314	0	33	3	8	0	0	0	3	2	5	7	3	12	5	0	0	0	5	4.9562	123.638	4.24123945609002
CHEMBL3113280	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(F)cc1	13.2388838837678	-3.9990898473587	13.2388838837678	0.012400281763557	0.260223215875046	467.507	453.395	467.052209528	160	0	0.261413252075741	-0.506110783153947	0.506110783153947	0.261413252075741	1	1.75	2.53125	32.2332984338826	10.0858525947638	2.19734378669353	-2.14602289067726	2.4295033955367	-2.12981587159519	7.99225527263958	0.468945900223335	1.62018690338942	1570.29926980306	22.2943179720676	16.1506649779504	17.7836581398059	15.4206534205253	9.27257888902705	11.5722387175492	6.75789989808087	9.47095102141674	4.74427587235717	7.15968184593404	3.2384949382879	5.25296342918095	-3.7	28326887.2728648	20.216533274545	7.76927162835478	3.60873825535007	185.17054221546	10.0905059157879	28.4367134453798	5.64717722076773	0	10.0232911534076	0	4.72209486445209	27.7601475948454	0	0	36.0273532232376	30.331835342308	10.7724484289296	21.8056733004836	17.9147394268445	49.4088887447959	0	19.9359140837888	0	14.8169269297048	4.72209486445209	73.0691646067295	0	5.74951183328391	4.72209486445209	10.0778013223584	5.74951183328391	11.7618849493911	33.4602384629585	10.0232911534076	5.8172208410459	0	82.0688706953884	0	21.9363263673136	0	120.86	15.8405119944535	17.9147394268445	0	16.3323815834852	31.8577698215006	23.8946190863143	30.8537413549139	24.2654682738464	0	24.6580089482409	0	41.6228214982484	1.14433715851916	15.6876623082517	12.3847477786263	1.33208542641039	-0.54694525449791	12.936221701036	2.85482589743145	0	-3.9990898473587	0	32	3	8	0	0	0	3	2	5	7	3	11	5	0	0	0	5	4.3028	118.628	4.22533707746218
CHEMBL3113277	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1cccc2ccccc12	13.5396002950206	-3.94226114365499	13.5396002950206	0.03239482842928	0.216877102033631	499.577	482.441	499.077281404	172	0	0.262030982562726	-0.506110783153947	0.506110783153947	0.262030982562726	0.857142857142857	1.6	2.45714285714286	32.2332989866549	10.0858229591384	2.21188306550256	-2.15436731275011	2.43183464484127	-2.13474709116359	7.99227559677301	0.468947998035878	1.48914231631062	1846.1500383281	23.9929885848168	18.0047513125101	19.6377444743655	17.0099698180023	10.5835966525224	12.8832564810446	7.78126438927308	10.4627373974454	5.6594842458149	8.11714817807254	4.05082360218517	6.29613721962299	-4.15	177660865.776023	21.3877706972917	8.25814885047395	3.72384279969392	203.686671344269	10.0905059157879	22.6194926043339	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	72.4255556340072	17.518958351388	16.1586726433944	21.8056733004836	13.5243243791696	60.1813371737254	0	19.9359140837888	0	14.8169269297048	4.72209486445209	85.4510449710685	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	11.7618849493911	33.4602384629585	10.0232911534076	0	0	100.267971900773	0	32.7087747962432	0	120.86	10.0232911534076	13.5243243791696	0	10.6449953088017	42.931380310649	5.3862242144648	24.4165250989202	48.5309365476929	24.2654682738464	24.6580089482409	0	29.8293401088116	1.19452321521405	16.1982300678283	14.1527628420135	1.47810235001847	0.03239482842928	21.2224524853828	2.91778857929024	0	-3.94226114365499	0	35	3	8	0	0	0	4	2	6	7	3	10	5	0	0	0	6	5.3169	136.176	4.25422278211024
CHEMBL3113278	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1cccc2cccnc12	13.4996002950206	-4.00476114365499	13.4996002950206	0.020049149416935	0.228845426459102	500.565	484.437	500.072530372	172	0	0.263588562266374	-0.506110783153946	0.506110783153946	0.263588562266374	0.914285714285714	1.74285714285714	2.62857142857143	32.2332990339889	10.0858461188728	2.21759144023347	-2.15170394317145	2.43135901414817	-2.1385569191059	7.99227431511584	0.468947736516524	1.48914231631062	1848.30720852527	23.9929885848168	17.8746146388204	19.5076078006758	17.0099698180023	10.4433938720914	12.7430537006136	7.63524993940527	10.3167229475776	5.5055499125484	7.93664980752581	3.91386689603188	6.10887229514014	-4.22	177660865.776023	21.3224610555594	8.21981828605537	3.70302993847337	202.906319325215	10.0905059157879	27.5149760798517	5.64717722076773	0	10.0232911534076	0	9.7060733853993	23.3697325471706	0	0	54.2264544286224	18.1991012053848	22.3555162150075	22.4268905425821	13.5243243791696	60.3118136768769	0	24.919892604736	0	14.8169269297048	4.72209486445209	79.5151544057583	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	11.7618849493911	38.4442169839057	10.0232911534076	0	0	94.3320813354631	0	32.8392512993946	0	133.75	10.0232911534076	13.5243243791696	0	10.6449953088017	43.0618568138004	5.3862242144648	30.4828921673818	48.6614130508444	12.1327341369232	29.6419874691881	0	29.7093401088116	1.18217753620171	20.3203488136577	13.3580212381355	1.81271299448797	0.020049149416935	17.2210287185866	4.46441591769032	0	-4.00476114365499	0	35	3	9	0	0	0	3	3	6	8	3	11	5	0	0	0	6	4.7119	133.971	4.40604970473601
CHEMBL3113287	O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccccc1	12.9256150342496	-3.81566392143277	12.9256150342496	0.036607982699253	0.272012584978611	449.517	434.397	449.06163134	154	0	0.261409742844604	-0.506110783153947	0.506110783153947	0.261409742844604	0.935483870967742	1.67741935483871	2.48387096774194	32.2332983079372	10.0858528607864	2.19389452429432	-2.1454903056353	2.42927708350762	-2.12773990765365	7.99225448111028	0.46894830579096	1.63607244789759	1518.69162255114	21.4240744840645	15.8500507741308	17.4830439359863	15.0268065704079	9.17291304999948	11.4725728785216	6.61703227703451	9.33008340037038	4.67384327024298	7.08924924381986	3.22439350468764	5.25991407235642	-3.63	20113994.5575139	19.3404252787562	7.56387415817404	3.55531064260519	181.005006812534	10.0905059157879	22.6194926043339	5.64717722076773	0	10.0232911534076	0	4.72209486445209	23.3697325471706	0	0	54.2264544286224	18.1991012053848	10.7724484289296	21.8056733004836	13.5243243791696	49.4088887447959	0	19.9359140837888	0	14.8169269297048	4.72209486445209	73.3183108341452	0	5.74951183328391	4.72209486445209	5.68738627468356	5.74951183328391	11.7618849493911	33.4602384629585	10.0232911534076	0	0	88.13523776385	0	21.9363263673136	0	120.86	10.0232911534076	13.5243243791696	0	10.6449953088017	37.5451560961842	0	36.5492592358434	48.5309365476929	0	24.6580089482409	0	28.5092210611926	1.19196801251365	16.0737833210516	12.5693075811975	1.48974210759042	0.036607982699253	16.7866021130517	2.9084317421362	0	-3.81566392143277	0	31	3	8	0	0	0	3	2	5	7	3	10	5	0	0	0	5	4.1637	118.67	4.35389047802115
CHEMBL1650637	O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccc(F)cc1	12.9031817691621	-3.86047996976568	12.9031817691621	0.041360977152824	0.727830583182965	318.329	307.241	318.047441432	112	0	0.261413514977825	-0.505663857550749	0.505663857550749	0.261413514977825	1.04545454545455	1.77272727272727	2.5	32.2332713783596	10.1531986222109	2.16167676555966	-2.10800951884776	2.29876717849172	-2.12816933821396	7.9235183903644	0.480164370991854	2.06247507136742	940.663717246524	15.7422762081898	11.1932889581074	12.0097855390351	10.4711636777421	6.32336895437929	7.80653220197368	4.59123722202978	6.27363946343929	3.11663325475753	4.49804316368507	2.06416809797322	3.14391994012508	-2.67	104388.146298542	14.2749656888636	5.2668164236561	2.57913690140839	125.660217069388	5.10652739484071	17.0834333919461	0	0	10.0232911534076	0	9.7060733853993	12.8082120320038	0	0	0	48.5309365476929	11.5830677860779	10.5828697502013	17.9147394268445	26.6136023601722	0	4.98397852094721	0	4.89548347551778	4.72209486445209	60.5450009603519	0	5.74951183328391	4.72209486445209	10.0778013223584	5.74951183328391	0	18.5083029001169	10.0232911534076	5.8172208410459	0	59.6232635948237	0	10.9029249320811	0	79.29	15.8405119944535	17.9147394268445	0	16.3323815834852	10.9029249320811	12.1327341369232	30.4623118454595	12.1327341369232	0	9.7060733853993	0	39.9761267805	0	3.9648750908383	10.2260618953224	0.575954743008315	-0.55688577479252	10.5907104222671	1.50030347928887	0	-3.86047996976568	0	22	2	5	0	0	0	2	1	3	4	2	7	3	0	0	0	3	2.8803	80.6163	4.74472749489669
CHEMBL3942513	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCCc2ccccc21	13.3423785783954	-3.60885127970941	13.3423785783954	0.300819213487864	0.640500317576004	394.496	372.32	394.135113564	144	0	0.263824948735847	-0.440440998236226	0.440440998236226	0.263824948735847	1	1.78571428571429	2.57142857142857	32.2334274804588	10.0899003463307	2.29449083931248	-2.24214610324896	2.40334937395243	-2.31369370048326	7.92435679369642	0.509065012241963	1.46051374103901	1098.82036603	19.1396174336883	15.5435637318709	16.3600603127986	13.626159669017	9.79603792107431	11.236101249875	7.524393160931	9.38670343696056	5.49462018860781	7.32205118678187	3.76501395785108	5.30603573959321	-2.6	6089003.76632898	17.4951918182239	6.7772826880935	3.11440545788284	164.623110832985	4.41715093705335	0	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	18.1991012053848	67.9993949486351	18.026113943771	16.7797133218144	12.8349479213823	15.7106774280911	0	4.98397852094721	0	42.9174976363092	10.8499723972088	66.1819555330289	0	11.3236989105714	4.30521599129623	5.68738627468356	0	0	19.9465319111887	16.4441127763336	0	43.0553679515884	64.0404145318771	0	11.3236989105714	0	63.41	10.0232911534076	8.41779698432894	0	0	23.1183933464662	54.8091212947335	0	34.7675278367558	24.2654682738464	4.98397852094721	4.41715093705335	34.0717366893702	0	4.64231558417874	0	2.73376232979952	1.92624400709404	14.7211115945727	6.75579375933803	0.507887315356201	-3.60885127970941	0.318181818181818	28	0	5	1	1	2	2	1	3	4	0	6	4	1	0	1	5	4.75060000000001	107.8258	7.4089353929735
CHEMBL3969981	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2cc(F)ccc21	13.572963248289	-3.8241498435794	13.572963248289	0.153108045687411	0.635188494682529	414.458	395.306	414.104956308	150	0	0.263943733909864	-0.491200943240661	0.491200943240661	0.263943733909864	1.10344827586207	1.89655172413793	2.6551724137931	32.2334276268789	10.1729102235821	2.30132523402544	-2.23169580161788	2.40531648948287	-2.31158872083936	7.92440673432851	0.320900018193019	1.46345759624294	1153.67913612759	20.0098609216914	15.5453194449678	16.3618160258956	14.0200065191344	9.53494964933535	10.975012978136	7.25263578989254	9.11494606592209	5.13064672764762	6.95807772582168	3.4285103848524	4.94225024378275	-2.87	8571097.72019313	18.1771639159835	6.87606895403799	3.3734336715623	167.537249351021	9.1540138908534	11.5667326743298	11.6509713409004	0	10.0232911534076	0	4.30521599129623	17.792190552951	0	0	0	49.2398456566217	30.5133026351586	23.3865952863273	21.9622259228571	15.7106774280911	0	4.98397852094721	0	30.0758543904572	17.4568543617217	60.3693578139161	0	17.0732107438553	9.04207894509628	10.0778013223584	5.74951183328391	0	26.5534138757016	10.0232911534076	5.8172208410459	31.0710948369653	57.9740474634155	0	11.3236989105714	0	72.64	15.8405119944535	12.8082120320038	0	17.1897517147143	30.3932433271583	24.2958186595749	22.5043171966811	30.4623118454595	0	4.98397852094721	9.1540138908534	52.7254893217154	0	4.45717770999553	0	1.11324745405508	1.54670573208922	10.4263417122605	4.38276569579321	0.589088884337143	-3.8241498435794	0.285714285714286	29	0	6	1	1	2	2	1	3	5	0	8	4	1	0	1	5	4.3359	104.9578	7.3767507096021
CHEMBL3889863	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccc(Cl)cc21	13.3550391981989	-3.76425251427731	13.3550391981989	0.204636295876375	0.591143865725436	430.913	411.761	430.075405768	150	0	0.263944522924709	-0.491310041314325	0.491310041314325	0.263944522924709	1.10344827586207	1.89655172413793	2.6551724137931	35.4956922355131	10.1729124911158	2.30139181750728	-2.2336908173233	2.4067680813347	-2.31158235589873	7.92441844954013	0.322462804807246	1.47174514347925	1153.67913612759	20.0098609216914	15.5453194449678	17.117744971914	14.0200065191344	9.53494964933535	11.3529774511452	7.25263578989254	9.55138184639408	5.12977666747951	7.19230476844131	3.42637920401812	5.09830918371422	-2.51	8591723.84251967	18.5142779974745	7.07340155167205	3.48919478639947	173.674980174977	9.1540138908534	5.74951183328391	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	11.6009398902325	55.3062127250833	29.4695688804383	23.3865952863273	17.5718108751823	27.3116173183237	0	4.98397852094721	0	30.0758543904572	17.4568543617217	59.5747702866116	0	17.0732107438553	9.04207894509628	5.68738627468356	5.74951183328391	11.6009398902325	26.5534138757016	10.0232911534076	0	31.0710948369653	57.9740474634155	5.02263331374133	11.3236989105714	0	72.64	10.0232911534076	8.41779698432894	0	4.89548347551778	47.7101448800961	24.2958186595749	4.30521599129623	48.6614130508444	0	4.98397852094721	20.7549537810859	39.574673293444	6.11516217325538	4.52798397053394	0.459800177483744	1.25868575967016	2.35445139589147	11.7133718496453	4.51142301707088	0.776478655060247	-3.76425251427731	0.285714285714286	29	0	6	1	1	2	2	1	3	5	0	8	4	1	0	1	5	4.8502	110.0098	7.74472749489669
CHEMBL3923047	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccc(F)cc21	13.8016145709565	-3.87227720563534	13.8016145709565	0.125271216511296	0.635188494682529	414.458	395.306	414.104956308	150	0	0.263945330085357	-0.491308197215405	0.491308197215405	0.263945330085357	1.10344827586207	1.89655172413793	2.6551724137931	32.2334276276612	10.172909689811	2.30237854086992	-2.2320261844563	2.40537844254294	-2.31241574552718	7.92440767160228	0.322091532926693	1.47174514347925	1153.67913612759	20.0098609216914	15.5453194449678	16.3618160258956	14.0200065191344	9.53494964933535	10.975012978136	7.25263578989254	9.11494606592209	5.12977666747951	6.95720766565357	3.42637920401812	4.93196562867292	-2.87	8591723.84251967	18.1771639159835	6.87606895403799	3.3734336715623	167.537249351021	9.1540138908534	11.5667326743298	11.6509713409004	0	10.0232911534076	0	4.30521599129623	17.792190552951	0	0	0	49.2398456566217	30.5133026351586	23.3865952863273	21.9622259228571	15.7106774280911	0	4.98397852094721	0	30.0758543904572	17.4568543617217	60.3693578139161	0	17.0732107438553	9.04207894509628	10.0778013223584	5.74951183328391	0	26.5534138757016	10.0232911534076	5.8172208410459	31.0710948369653	57.9740474634155	0	11.3236989105714	0	72.64	15.8405119944535	12.8082120320038	0	17.1276261561139	30.4553688857587	24.2958186595749	34.6370513336043	18.3295777085363	0	4.98397852094721	9.1540138908534	52.9269712859173	0	4.42560771431153	0	0.976741315225714	1.61148177130471	10.3885690375739	4.37048386363172	0.589088884337143	-3.87227720563534	0.285714285714286	29	0	6	1	1	2	2	1	3	5	0	8	4	1	0	1	5	4.3359	104.9578	7.74472749489669
CHEMBL3970557	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccccc21	13.2868230228399	-3.68885127970941	13.2868230228399	0.245263657932309	0.660930616831688	396.468	376.308	396.11437812	144	0	0.263943707723045	-0.491311903650311	0.491311903650311	0.263943707723045	1.03571428571429	1.82142857142857	2.60714285714286	32.2334275059657	10.1729136997248	2.29813392281875	-2.23056947883235	2.40461420198056	-2.31105679069388	7.92440541266526	0.322460432227636	1.46051374103901	1101.44408326383	19.1396174336883	15.2447052411482	16.061201822076	13.626159669017	9.43528381030778	10.8753471391084	7.10831384515222	8.97062412118178	5.07404803189286	6.90147903006692	3.40415513457221	4.91789499350255	-2.8	6089003.76632898	17.3087446049916	6.6672508752892	3.05274894271434	163.371713948095	9.1540138908534	5.74951183328391	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	12.1327341369232	49.2398456566217	24.446935566697	23.3865952863273	17.5718108751823	15.7106774280911	0	4.98397852094721	0	30.0758543904572	17.4568543617217	60.6185040413319	0	17.0732107438553	9.04207894509628	5.68738627468356	5.74951183328391	0	26.5534138757016	10.0232911534076	0	31.0710948369653	64.0404145318771	0	11.3236989105714	0	72.64	10.0232911534076	8.41779698432894	0	4.89548347551778	42.6875115663548	24.2958186595749	4.30521599129623	42.5950459823827	12.1327341369232	4.98397852094721	9.1540138908534	39.5069830353696	0	4.5728711397343	0	1.39475571851789	2.47261382971324	14.0247567192893	4.58716592856054	0.879704908524596	-3.68885127970941	0.285714285714286	28	0	6	1	1	2	2	1	3	5	0	7	4	1	0	1	5	4.1968	104.9998	7.56863623584101
CHEMBL3941007	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCSc2ccccc21	13.3331193191362	-3.62218461304275	13.3331193191362	0.291559954228605	0.609181061979216	412.536	392.376	412.0915345	144	0	0.263853276113421	-0.440440998236226	0.440440998236226	0.263853276113421	1.07142857142857	1.85714285714286	2.64285714285714	32.2334582560909	10.1729165411655	2.29579225231333	-2.23803351107852	2.40620763367157	-2.31447942613127	7.99266179030584	0.509065223591766	1.46051374103901	1102.68919576167	19.1396174336883	15.2447052411482	16.8776984030037	13.626159669017	9.43528381030778	11.8609456987619	7.10831384515222	10.1073739518679	5.07404803189286	8.05050353046098	3.40415513457221	5.97831523230992	-2.25	6089003.76632898	17.8218875785608	6.97134140632315	3.22368421052632	168.381278743953	4.41715093705335	0	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	11.7618849493911	12.1327341369232	61.4135208862945	22.9215974192887	16.7797133218144	12.8349479213823	27.4725623774823	0	4.98397852094721	0	34.971337865975	16.6028260039556	60.6185040413319	0	11.3236989105714	4.30521599129623	5.68738627468356	0	11.7618849493911	25.6993855179355	10.0232911534076	0	31.0710948369653	68.9358980073949	0	11.3236989105714	0	63.41	10.0232911534076	8.41779698432894	0	0	23.1183933464662	47.0523636394491	4.30521599129623	42.2241967948506	24.2654682738464	4.98397852094721	4.41715093705335	34.0296300165817	1.70852350253983	5.63950120780604	0	1.60051703539032	2.83210773219318	14.6050524486921	4.80313202115001	0.487053982022867	-3.62218461304275	0.285714285714286	28	0	5	1	1	2	2	1	3	5	0	7	4	1	0	1	5	4.9101	110.2288	7.46852108295774
CHEMBL2062550	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCc2ccccc21	13.1896008006177	-3.58551794637608	13.1896008006177	0.296189583858235	0.674551331780398	380.469	360.309	380.1194635	138	0	0.263825126961058	-0.440440998236226	0.440440998236226	0.263825126961058	1.03703703703704	1.81481481481482	2.59259259259259	32.2334274031422	10.0418247409285	2.29830273850772	-2.30001436301658	2.4034514071274	-2.34940472027086	7.92438348437837	0.509063811629448	1.45335093621172	1082.62432902335	18.4325106525018	14.8364569506844	15.6529535316121	13.126159669017	9.29603792107431	10.736101249875	7.17083977033773	9.03315004636729	5.24462018860781	7.07205118678187	3.6072675004803	5.14828928222243	-2.6	3869173.06393275	16.5647490577266	6.23350676378772	2.93744353317837	158.258168718588	4.41715093705335	0	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	18.1991012053848	61.5785733257091	18.026113943771	16.7797133218144	12.8349479213823	15.7106774280911	0	4.98397852094721	0	36.4966760133832	10.8499723972088	66.1819555330289	0	11.3236989105714	4.30521599129623	5.68738627468356	0	0	19.9465319111887	16.4441127763336	0	36.6345463286623	64.0404145318771	0	11.3236989105714	0	63.41	10.0232911534076	8.41779698432894	0	0	23.1183933464662	48.3882996718075	4.30521599129623	30.4623118454595	24.2654682738464	4.98397852094721	4.41715093705335	33.7184022081948	0	4.62726928788244	0	2.71087138329747	1.92440612631385	14.6173006535296	5.72938097180171	0.507887315356201	-3.58551794637608	0.285714285714286	27	0	5	1	1	2	2	1	3	4	0	6	4	1	0	1	5	4.3605	103.2088	7.42021640338319
CHEMBL3914506	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCOCc2ccccc21	13.2868230228399	-3.68885127970941	13.2868230228399	0.245263657932309	0.667778133238647	396.468	376.308	396.11437812	144	0	0.263906742912407	-0.440440998236226	0.440440998236226	0.263906742912407	1.03571428571429	1.82142857142857	2.60714285714286	32.2334275067204	10.1695100681292	2.29585092536174	-2.23510635666962	2.40289098259626	-2.32859780152601	7.92436844737568	0.133330999353128	1.46051374103901	1101.44408326383	19.1396174336883	15.2447052411482	16.061201822076	13.626159669017	9.37338819026393	10.8134515190646	7.11987223750572	8.98218251353529	5.13358089281828	6.96101189099234	3.43439016224492	4.92084809836347	-2.64	6089003.76632898	17.4578884689915	6.75522604219433	3.10202815282965	163.371713948095	9.1540138908534	0	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	18.1991012053848	43.1734785881601	17.0448090295554	36.5382336567528	17.5718108751823	15.7106774280911	0	4.98397852094721	0	30.2619147320441	17.4568543617217	66.1819555330289	0	11.3236989105714	4.30521599129623	5.68738627468356	0	0	26.5534138757016	21.3670360717205	0	30.2137247057363	64.0404145318771	0	11.3236989105714	0	72.64	10.0232911534076	8.41779698432894	0	11.4402398814304	30.5793036687452	29.8592701512719	4.30521599129623	30.4623118454595	24.2654682738464	4.98397852094721	9.1540138908534	39.3794830353696	0	4.5728711397343	0	2.36184874955261	1.88052079867853	14.2364233859559	3.95422756893703	1.05347660148144	-3.68885127970941	0.285714285714286	28	0	6	1	1	2	2	1	3	5	0	7	4	1	0	1	5	3.9445	104.5438	6.86327943284359
CHEMBL3932599	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCOc2ccccc21	13.1340452450621	-3.66551794637608	13.1340452450621	0.240634028302679	0.686099766192685	382.441	364.297	382.098728056	138	0	0.264061158009636	-0.489490862316606	0.489490862316606	0.264061158009636	1.03703703703704	1.81481481481482	2.59259259259259	32.2334274333561	10.1728994506416	2.30430213943595	-2.29890609335343	2.40471683487711	-2.37370535643933	7.92444328503715	0.315585447234117	1.45335093621172	1085.17932050612	18.4325106525018	14.5375984599617	15.3540950408894	13.126159669017	8.93528381030778	10.3753471391084	6.75476045455895	8.61707073058851	4.86288367450456	6.69031467267863	3.25238485708824	4.711560870395	-2.8	3869173.06393275	16.3792163372064	6.1266975308642	2.8771779560932	157.006771833698	9.1540138908534	12.3563937977968	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	0	12.1327341369232	49.2398456566217	11.4813575378584	23.324469727727	17.5718108751823	15.7106774280911	0	4.98397852094721	0	23.6550327675312	17.4568543617217	60.6185040413319	0	17.0732107438553	9.04207894509628	5.68738627468356	5.74951183328391	0	26.5534138757016	10.0232911534076	0	24.6502732140393	64.0404145318771	0	11.3236989105714	0	72.64	10.0232911534076	8.41779698432894	0	11.4402398814304	29.7219335375162	24.2958186595749	4.30521599129623	48.6614130508444	6.06636706846161	4.98397852094721	9.1540138908534	39.0286485541942	0	4.557824843438	0	1.3822814386825	2.46035928226639	13.9209457782462	3.95009533753207	0.615362712016752	-3.66551794637608	0.25	27	0	6	1	1	2	2	1	3	5	0	7	4	1	0	1	5	3.8067	100.3828	7.11350927482752
CHEMBL3949773	O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCSc2ccccc21	13.1803415413584	-3.59885127970941	13.1803415413584	0.286930324598976	0.646501633880911	398.509	380.365	398.075884436	138	0	0.263880993429751	-0.440440998236226	0.440440998236226	0.263880993429751	1.07407407407407	1.85185185185185	2.62962962962963	32.2334638551739	10.1729216819497	2.30054958850044	-2.29513441906007	2.40711740282973	-2.34902825194391	7.99592915757555	0.509065752278266	1.45335093621172	1086.42443300396	18.4325106525018	14.5375984599617	16.1705916218171	13.126159669017	8.93528381030778	11.3609456987619	6.75476045455895	9.75382056127463	4.86288367450456	7.73323822431293	3.25238485708824	5.90472508061642	-2.25	3869173.06393275	16.8898865784499	6.422	3.04431489102271	162.016336629557	4.41715093705335	0	11.6509713409004	0	10.0232911534076	0	4.30521599129623	13.4017755052761	0	11.7618849493911	12.1327341369232	49.2398456566217	28.6744510260355	16.7797133218144	12.8349479213823	27.4725623774823	0	4.98397852094721	0	28.550516243049	16.6028260039556	60.6185040413319	0	11.3236989105714	4.30521599129623	5.68738627468356	0	11.7618849493911	25.6993855179355	10.0232911534076	0	24.6502732140393	68.9358980073949	0	11.3236989105714	0	63.41	10.0232911534076	8.41779698432894	0	4.89548347551778	18.2229098709484	40.631542016523	4.30521599129623	42.2241967948506	24.2654682738464	4.98397852094721	4.41715093705335	33.6762955354063	1.6876901692065	5.61403824484308	0	1.58804275555493	2.66314987712737	14.5012415076491	3.98087624493635	0.470850278319164	-3.59885127970941	0.25	27	0	5	1	1	2	2	1	3	5	0	7	4	1	0	1	5	4.52	105.6118	7.30980391997149
CHEMBL2018680	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCC(O)CC1	13.3227443940539	-3.8393217356387	13.3227443940539	0.041747921390779	0.662957651402989	448.342	430.198	447.025224536	140	0	0.227117376989529	-0.392990661580536	0.392990661580536	0.227117376989529	0.962962962962963	1.55555555555556	2.18518518518519	79.9187312416818	10.0911327627223	2.29488099794883	-2.31005366240411	2.31046064049311	-2.36986590820072	9.10300040344638	0.144856762029544	1.89211947465497	1079.05511583306	19.0182970901287	14.4161432738535	16.8186363938959	12.947526874063	8.65446632599581	10.9306278431476	6.51665936783959	9.29731132387584	4.66386710174696	6.86824889106909	3.16384459369693	4.77945408753773	-2.03	1618044.40290007	18.3387477862345	7.17979568952465	3.56480443084934	165.47535064747	10.0064371256912	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	28.0626780348726	49.2398456566217	17.5622323276576	22.0328512984986	13.5243243791696	42.6184612474344	0	9.96795704189442	0	28.8670530877873	17.9894225426756	53.0036560635253	0	0	4.89990973085048	5.81786277783503	0	15.9299438979493	42.6857606206375	9.8372531364175	0	12.841643245852	62.9250995177123	0	11.0334014352325	0	83.39	9.8372531364175	13.5243243791696	0	16.0254098419353	42.7824202707447	4.47271951583241	0	30.331835342308	23.0990109362353	25.8979009398438	0	27.4476066074578	3.32892358511632	11.1754249994751	9.75164355459923	1.18273972243218	0.350480324074075	13.733691029289	0.79134220000111	1.07746971319392	-3.8393217356387	0.263157894736842	27	1	6	0	1	1	2	1	3	6	1	8	3	0	1	1	4	3.1862	106.5856	5.69464863055338
CHEMBL2018685	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCCC(O)C1	13.3268209089191	-3.86240787981859	13.3268209089191	0.071645880574452	0.662957651402989	448.342	430.198	447.025224536	140	0	0.227117390829247	-0.391284233643733	0.391284233643733	0.227117390829247	1.03703703703704	1.7037037037037	2.37037037037037	79.9187312416818	10.0955096513014	2.29850220250738	-2.3148292493228	2.31056395958621	-2.39258660545174	9.10300040493795	0.153319547872988	1.91617671873701	1087.05511583306	19.0182970901287	14.4161432738535	16.8186363938959	12.947526874063	8.65446632599581	10.9306278431476	6.54050501192313	9.32115696795938	4.59590100900869	6.80028279833082	3.23329538387695	4.84890487771776	-2.03	1593317.68145032	18.3387477862345	7.17979568952465	3.56480443084934	165.47535064747	10.0064371256912	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	28.0626780348726	49.2398456566217	17.5622323276576	22.0328512984986	13.5243243791696	42.6184612474344	0	9.96795704189442	0	28.8670530877873	17.9894225426756	53.0036560635253	0	0	4.89990973085048	5.81786277783503	0	15.9299438979493	42.6857606206375	9.8372531364175	0	12.841643245852	62.9250995177123	0	11.0334014352325	0	83.39	15.9412195241658	13.5243243791696	0	9.92144345418702	36.3615986478187	10.8935411387584	0	36.3982024107697	17.0326438677737	25.8979009398438	0	27.4503288138028	3.32580491296355	11.0469206270471	9.97928883115842	1.14982775363232	0.301267361111111	13.6663726822353	0.967580888377695	0.975016009490216	-3.86240787981859	0.263157894736842	27	1	6	0	1	1	2	1	3	6	1	8	3	0	1	1	4	3.1862	106.5856	5.43297363384094
CHEMBL3221624	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCOCC1	13.2765445483749	-3.80411233938019	13.2765445483749	0.013497732426304	0.631250636531805	434.315	418.187	433.009574472	134	0	0.227117401598142	-0.377775852181816	0.377775852181816	0.227117401598142	0.923076923076923	1.53846153846154	2.19230769230769	79.918731226062	10.2767530084356	2.28475547478723	-2.28612538110349	2.2997756040585	-2.37505197403729	9.10300006102785	0.12182720001261	1.92408092273518	1048.9693099178	18.1480536021256	13.7998276996278	16.2023208196702	12.5536800239456	8.15712112451055	10.4332826416623	5.89785802808083	8.67850998411709	4.21047035221864	6.41485214154077	2.86133721129856	4.47694670513936	-2.03	1144012.45298826	17.3871392182555	6.93989360734586	3.19724151817938	159.429720010385	9.63677268465053	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	28.0626780348726	36.3982024107697	17.5622323276576	29.1426488397761	13.154659938129	42.6184612474344	0	9.96795704189442	0	9.92144345418702	31.2031864717015	53.0036560635253	0	0	4.89990973085048	5.81786277783503	0	15.9299438979493	44.6890307670743	14.5741160902175	0	0	62.9250995177123	0	11.0334014352325	0	72.39	9.8372531364175	8.41779698432894	0	9.92144345418702	43.1545409539185	4.47271951583241	0	30.331835342308	23.0990109362353	25.8979009398438	4.73686295380005	32.7548639904768	3.33310805805079	11.2233487260645	-0.013497732426304	1.22587414441085	0.384184027777778	13.836397247617	0	2.2265005440754	-3.80411233938019	0.222222222222222	26	0	6	0	1	1	2	1	3	6	0	8	3	0	1	1	4	3.0617	102.1638	4.59448289302362
CHEMBL1835370	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1	13.2788417106716	-4.47483380132769	13.2788417106716	0.009954137072644	0.367013937922315	508.319	495.215	506.986394416	158	0	0.415912064511261	-0.337788422505265	0.415912064511261	0.337788422505265	0.806451612903226	1.38709677419355	1.96774193548387	79.9187313081473	10.1730900918348	2.30084364807005	-2.13271794576086	2.32253202076884	-2.10368637131394	9.10300199413049	-0.137120541113801	1.82983533206613	1357.77681675751	22.2254038713152	15.5592331847039	17.9617263047464	14.6420149870625	8.86202244009703	11.1381839572488	6.52354677135053	9.30419872738678	4.39200839904907	6.60716516806965	2.85729209977909	4.40901840898686	-2.98	8047976.86980638	21.2596070670074	7.93333178716837	4.39740465283535	183.570908519465	5.31678860400633	0	5.81786277783503	14.8632131150867	0	6.17629851744348	0	18.3857540262234	13.1712451430245	0	28.0626780348726	60.6636706846161	10.160105790516	21.4923364024473	21.5890421273534	48.305847522118	0	9.96795704189442	0	16.0977419716305	5.31678860400633	82.8325758290687	0	0	5.31678860400633	24.676494195543	0	15.9299438979493	18.3857540262234	16.013551653861	0	5.563451491697	87.1905677915588	0	11.0334014352325	0	71.95	21.577003145558	21.5890421273534	0	21.4266925067056	15.5061209510649	12.1327341369232	24.2654682738464	36.3982024107697	0	31.2146895438501	0	65.7613421179931	3.26419240670278	8.6706304724216	2.47565952538423	0.234272407795361	-0.082057941232048	16.9670988377309	-4.47483380132769	0	-4.06630402546821	0.047619047619048	31	1	5	0	0	0	3	1	4	5	1	10	4	0	0	0	4	5.9875	113.8585	5.38195190328791
CHEMBL1835369	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccc(Cl)cc1	13.2750239879903	-3.88912638486465	13.2750239879903	0.13567365835223	0.415363881775235	474.767	461.663	472.960037436	140	0	0.227122951003422	-0.337787191158389	0.337787191158389	0.227122951003422	0.821428571428571	1.42857142857143	2.07142857142857	79.9187312640597	10.2725486070567	2.25180181779501	-2.12488342430182	2.29632686187847	-2.09971950543499	9.10300153937539	0.592630244955823	1.89521634765253	1261.13141849559	19.7254038713152	14.3033042386855	17.4617263047464	13.4306901216574	8.2340579670878	10.8881839572488	5.95533045794907	9.17241819445731	4.02400305469816	6.49113613905822	2.64797060877602	4.32568507565353	-2.48	2552142.2415587	18.8635122912687	7.50254465387988	3.73396105018159	175.012626423171	5.31678860400633	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	39.6636179251051	60.6636706846161	15.1827391042573	15.9288849107503	8.41779698432894	59.9067874123505	0	9.96795704189442	0	9.92144345418702	5.31678860400633	82.2917576511131	0	0	5.31678860400633	11.5052490525186	0	27.5308837881819	18.3857540262234	9.8372531364175	0	0	87.1905677915588	5.02263331374133	11.0334014352325	0	71.95	9.8372531364175	8.41779698432894	0	15.739306232022	21.7434210236574	4.47271951583241	12.1327341369232	54.5973036161545	6.06636706846161	31.2146895438501	11.6009398902325	27.3376020304654	9.2535493025357	9.05420211937656	3.50412744284836	1.74518490523782	0.156427036092215	20.4491446594197	0	0	-3.88912638486465	0	28	1	5	0	0	0	3	1	4	5	1	8	4	0	0	0	4	5.6221	113.8665	5.12726117252733
CHEMBL1835368	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccc(F)cc1	13.2361350991014	-3.93713735880154	13.2361350991014	0.077061956727136	0.460493259693501	458.312	445.208	456.989587976	140	0	0.2271229510035	-0.33778557334267	0.33778557334267	0.2271229510035	0.821428571428571	1.42857142857143	2.07142857142857	79.9187312576032	10.2692249905686	2.25193292321102	-2.12420542165521	2.29357652271308	-2.10007991551487	9.10300103558388	0.592580749725101	1.89521634765253	1261.13141849559	19.7254038713152	14.3033042386855	16.7057973587279	13.4306901216574	8.2340579670878	10.5102194842395	5.95533045794907	8.73598241398532	4.02400305469816	6.23915982371874	2.64797060877602	4.19969691798378	-2.84	2552142.2415587	18.5199238119835	7.29076056155461	3.60598461051452	168.874895599215	5.31678860400633	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	28.0626780348726	60.6636706846161	10.160105790516	15.9288849107503	12.8082120320038	48.305847522118	0	9.96795704189442	0	9.92144345418702	5.31678860400633	83.0863451784176	0	0	5.31678860400633	15.8956641001934	0	15.9299438979493	18.3857540262234	9.8372531364175	5.8172208410459	0	87.1905677915588	0	11.0334014352325	0	71.95	15.6544739774634	12.8082120320038	0	15.739306232022	16.7207877099161	4.47271951583241	36.3982024107697	36.3982024107697	0	31.2146895438501	0	40.4375669763237	3.29975363119257	8.90653836766188	2.75399337049635	1.50272948685647	-0.31381477338999	18.8503702996605	0	0	-3.93713735880154	0	28	1	5	0	0	0	3	1	4	5	1	8	4	0	0	0	4	5.1078	108.8145	5.03810452633215
CHEMBL1835367	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1cccc(O)c1	13.2595738851096	-3.92752149470899	13.2595738851096	0.051912110523222	0.463721592775643	456.321	442.209	454.993924408	140	0	0.227122951059896	-0.507886140438782	0.507886140438782	0.227122951059896	0.857142857142857	1.53571428571429	2.21428571428571	79.9187312567847	10.2641120757681	2.25233762422507	-2.12560563685798	2.29980383907025	-2.0997180125427	9.10300109793446	0.475407787744822	1.91059971840665	1275.62653099343	19.7254038713152	14.3725533611762	16.7750464812186	13.4306901216574	8.26868252833317	10.5448440454849	5.99876578115419	8.77941773719044	4.02593566903057	6.24109243805115	2.69841591999922	4.25014222920698	-2.97	2487111.26283044	18.3959489495035	7.21477624578345	3.56025977357366	169.503593948485	10.423315998847	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	34.1290451033342	48.5309365476929	16.2264728589776	15.9288849107503	13.5243243791696	48.305847522118	0	9.96795704189442	0	9.92144345418702	5.31678860400633	77.2691243373717	0	5.74951183328391	5.31678860400633	11.5052490525186	5.74951183328391	15.9299438979493	23.4922814210641	9.8372531364175	0	0	87.1905677915588	0	11.0334014352325	0	92.18	9.8372531364175	13.5243243791696	0	21.4888180653059	16.7207877099161	4.47271951583241	24.2654682738464	48.5309365476929	0	31.2146895438501	0	27.2915134065436	3.30765100447456	8.953271696796	12.4845310105075	1.52443704333585	0.141929471634333	19.7241878614171	0	0	-3.92752149470899	0	28	2	6	0	0	0	3	1	4	6	2	8	4	0	0	0	4	4.6743	110.5213	5.76955107862173
CHEMBL1835361	O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccccc1	13.2420198727639	-3.8548971324641	13.2420198727639	0.104281934996221	0.485380006850014	440.322	426.21	438.999009788	134	0	0.227122951003343	-0.337788825781059	0.337788825781059	0.227122951003343	0.740740740740741	1.33333333333333	2	79.9187312401617	10.2738226369066	2.25123166315642	-2.12313222233102	2.29193113712167	-2.09949364330278	9.10300074829884	0.592630687106573	1.91542260234089	1211.17587208622	18.8551603833121	14.0026900348659	16.4051831549083	13.03684327154	8.13439212806023	10.410553645212	5.8144628369027	8.59511479293896	3.95357045258397	6.16872722160455	2.6362348483195	4.18796115752727	-2.77	1788606.80846867	17.6342320359921	7.09296913552443	3.56016387641998	164.709360196289	5.31678860400633	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	46.2617792402574	48.5309365476929	10.160105790516	15.9288849107503	8.41779698432894	48.305847522118	0	9.96795704189442	0	9.92144345418702	5.31678860400633	83.3354914058334	0	0	5.31678860400633	11.5052490525186	0	15.9299438979493	18.3857540262234	9.8372531364175	0	0	93.2569348600204	0	11.0334014352325	0	71.95	9.8372531364175	8.41779698432894	0	15.739306232022	11.0334014352325	10.160105790516	0	42.4645694792313	36.3982024107697	31.2146895438501	0	27.2837431535082	3.32456695889052	9.09359881529772	2.98559342718569	1.86742856093055	0.197054398148148	22.9362451518366	0	0	-3.8548971324641	0	27	1	5	0	0	0	3	1	4	5	1	7	4	0	0	0	4	4.9687	108.8565	5.92811799269388
CHEMBL3594045	O=S(=O)(c1ccc(F)cc1)N(c1ccccc1)c1ccnc2ccc(-c3ccc(O)cc3)cc12	13.8359196960847	-4.09266801201911	13.8359196960847	0.030181038464769	0.328492639532861	470.525	451.373	470.110041688	168	0	0.268197640257995	-0.507966244930882	0.507966244930882	0.268197640257995	0.764705882352941	1.44117647058824	2.14705882352941	32.2334283089502	10.0219225714734	2.28041226600063	-2.2568646506641	2.37712537194206	-2.26200437288027	7.92806579839019	0.475172098938111	1.74944828132816	1570.96334383286	23.7085315344407	17.836654976314	18.6531515572417	16.4306901216574	10.4751003339075	11.9151636627082	7.6677932270677	9.45447879918514	5.48052820367097	7.23664386255391	3.82496117366148	5.33321507236721	-4.23	65535944.007774	21.6070977739729	8.60750521659181	3.97350927340385	195.984376968111	5.10652739484071	11.5667326743298	0	0	10.0232911534076	0	4.98397852094721	17.1134280233	0	0	36.3982024107697	77.8569407364717	11.5830677860779	21.7869567425012	17.9147394268445	32.3009886348558	0	4.98397852094721	0	4.89548347551778	4.30521599129623	115.142304576506	0	16.8764148166779	4.30521599129623	15.7651875970419	5.74951183328391	0	18.5083029001169	10.0232911534076	5.8172208410459	0	114.220567210978	0	22.029827915475	0	70.5	15.8405119944535	17.9147394268445	0	10.6449953088017	22.2776974814482	23.2596371203172	16.4379501282195	66.8605142562292	18.1991012053848	4.98397852094721	0	42.4550165438954	0	4.39197096931314	10.2538031122242	3.18229457314504	-0.355879168702664	27.5186204044762	1.56350824433436	0	-4.09266801201911	0	34	1	5	0	0	0	4	1	5	4	1	7	5	0	0	0	5	6.27350000000001	131.0106	4.3767507096021
CHEMBL2018681	O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCC(O)CC1	13.2376445754217	-3.98515506897203	13.2376445754217	0.035393256067859	0.695713740162689	387.436	369.292	387.105290656	140	0	0.227119541510692	-0.392990661580536	0.392990661580536	0.227119541510692	0.962962962962963	1.55555555555556	2.18518518518519	32.2279266299483	10.0911324981312	2.29544109662406	-2.31001669696388	2.30654347992215	-2.3698788822626	7.91164565346602	0.144856506385113	1.89211947465497	1079.05511583306	19.0182970901287	14.4161432738535	15.2326398547812	12.947526874063	8.65446632599581	10.1376295735902	6.51665936783959	8.38163579508415	4.66386710174696	6.33958337803086	3.16384459369693	4.51512133101861	-2.58	1618044.40290007	17.8149472266247	6.86179782846562	3.37566748148194	155.773338444755	10.0064371256912	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	49.2398456566217	13.0895128118252	22.0328512984986	17.9147394268445	26.688517349485	0	9.96795704189442	0	28.8670530877873	17.9894225426756	54.3481573887388	0	0	4.89990973085048	10.2082778255098	0	0	42.6857606206375	9.8372531364175	5.8172208410459	12.841643245852	58.4523800018799	0	11.0334014352325	0	83.39	21.7584403652117	17.9147394268445	0	15.739306232022	36.9645574929097	12.1327341369232	12.1327341369232	18.1991012053848	10.9662767993121	9.96795704189442	0	39.6688476492438	0	10.7537641198455	9.61343560869897	1.06542490761737	-0.241933106575964	11.7350391697848	0.668107007163644	0.972469713193919	-3.98515506897203	0.263157894736842	27	1	6	0	1	1	2	1	3	6	1	8	3	0	1	1	4	2.5628	98.8436	5.69680394257951
CHEMBL2018686	O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCCC(O)C1	13.2399191478448	-4.00824121315193	13.2399191478448	0.04880645313681	0.695713740162689	387.436	369.292	387.105290656	140	0	0.227119555350409	-0.391284233643733	0.391284233643733	0.227119555350409	1.03703703703704	1.7037037037037	2.37037037037037	32.2279266299899	10.0955093199242	2.2990356208562	-2.31479444090694	2.30665225141961	-2.39259641699727	7.91164593902438	0.153319072804252	1.91617671873701	1087.05511583306	19.0182970901287	14.4161432738535	15.2326398547812	12.947526874063	8.65446632599581	10.1376295735902	6.54050501192313	8.40548143916769	4.59590100900869	6.27161728529259	3.23329538387695	4.58457212119864	-2.58	1593317.68145032	17.8149472266247	6.86179782846562	3.37566748148194	155.773338444755	10.0064371256912	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	49.2398456566217	13.0895128118252	22.0328512984986	17.9147394268445	26.688517349485	0	9.96795704189442	0	28.8670530877873	17.9894225426756	54.3481573887388	0	0	4.89990973085048	10.2082778255098	0	0	42.6857606206375	9.8372531364175	5.8172208410459	12.841643245852	58.4523800018799	0	11.0334014352325	0	83.39	21.7584403652117	17.9147394268445	0	15.739306232022	30.5437358699837	18.5535557598492	12.1327341369232	29.1653780046969	0	9.96795704189442	0	39.6792752513974	0	10.6252597474175	9.83568764068223	1.0325129388175	-0.296576892924295	11.6677208227312	0.84434569554023	0.870016009490216	-4.00824121315193	0.263157894736842	27	1	6	0	1	1	2	1	3	6	1	8	3	0	1	1	4	2.5628	98.8436	5.67162039656126
CHEMBL2018696	O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCCC1	13.1795139595987	-3.89722458427815	13.1795139595987	0.012896352985639	0.67375560800469	357.41	341.282	357.094725972	128	0	0.227119541404346	-0.35419218856718	0.35419218856718	0.227119541404346	0.88	1.48	2.12	32.2279264544258	10.2821276377921	2.28826808890997	-2.19539842613525	2.30748885727582	-2.22804748691048	7.91164404806716	0.590444418905902	1.94662857520251	1029.87546313612	17.440946820939	13.3915794091639	14.2080759900916	12.0536800239456	8.07977085532093	9.56293410291532	5.99259237357159	7.85756880081615	4.30544879780561	5.98116507408951	3.01511663452628	4.36639337184797	-2.54	870731.600078286	15.9570420152925	6.07326758842585	2.84352781392229	144.614162578163	4.89990973085048	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	49.2398456566217	13.0895128118252	15.9288849107503	12.8082120320038	26.688517349485	0	9.96795704189442	0	22.763086700039	17.9894225426756	54.3481573887388	0	0	4.89990973085048	10.2082778255098	0	0	31.4752668380485	9.8372531364175	5.8172208410459	12.841643245852	58.4523800018799	0	11.0334014352325	0	63.16	15.6544739774634	12.8082120320038	0	9.92144345418702	16.8512642130676	38.0638901946004	12.1327341369232	12.1327341369232	17.0326438677737	9.96795704189442	0	39.4089423420628	0	10.9481766502897	-0.069714663643235	1.17462012891576	-0.107558297882973	11.980256962187	1.98123545285883	1.49793267615688	-3.89722458427815	0.222222222222222	25	0	5	0	1	1	2	1	3	5	0	7	3	0	1	1	4	3.2019	92.8368	4.90587840415944
CHEMBL3221625	O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCOCC1	13.2107639595987	-3.94994567271353	13.2107639595987	0.015749480347695	0.656883930389856	373.409	357.281	373.089640592	134	0	0.227119566119304	-0.377775852181816	0.377775852181816	0.227119566119304	0.923076923076923	1.53846153846154	2.19230769230769	32.2279265536144	10.2767335155112	2.28541726860425	-2.28607041339087	2.29507954037661	-2.37506502761659	7.9116446329811	0.121827058897732	1.92408092273518	1048.9693099178	18.1480536021256	13.7998276996278	14.6163242805555	12.5536800239456	8.15712112451055	9.64028437210494	5.89785802808083	7.7628344553254	4.21047035221864	5.88618662850254	2.86133721129856	4.21261394862024	-2.58	1144012.45298826	16.8652382494165	6.61974562665499	3.01587867972854	149.72770780767	9.63677268465053	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	12.1327341369232	36.3982024107697	13.0895128118252	29.1426488397761	17.5450749858038	26.688517349485	0	9.96795704189442	0	9.92144345418702	31.2031864717015	54.3481573887388	0	0	4.89990973085048	10.2082778255098	0	0	44.6890307670743	14.5741160902175	5.8172208410459	0	58.4523800018799	0	11.0334014352325	0	72.39	15.6544739774634	12.8082120320038	0	9.92144345418702	43.1545409539185	12.1327341369232	12.1327341369232	18.1991012053848	10.9662767993121	9.96795704189442	4.73686295380005	44.9005798266021	0	10.8016878464349	-0.120640589569161	1.10855932959604	-0.196043146367821	11.8377453881129	0	2.03472368457127	-3.94994567271353	0.222222222222222	26	0	6	0	1	1	2	1	3	6	0	8	3	0	1	1	4	2.4383	94.4218	5.46852108295774
CHEMBL2018691	O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1	13.4462279541446	-3.98649783215755	13.4462279541446	0.007277126900143	0.466701820472515	419.481	401.337	419.110376036	150	0	0.227119738436255	-0.349519330405364	0.349519330405364	0.227119738436255	0.8	1.43333333333333	2.16666666666667	32.2279268434615	9.9997729678726	2.29396205494173	-2.30403754580281	2.32016194226814	-2.32248344491489	7.91164993571492	0.589035312396731	1.68551795649096	1354.75666902984	20.7169677028779	15.9938737047358	16.8103702856636	14.5200065191344	9.6142279056971	11.0973911532915	7.23870300608851	9.10367943333308	5.33003669734713	7.00575297363103	3.76269374364499	5.11397048096667	-3.32	10113487.5294878	18.692403767536	7.17833356462972	3.20805838220524	173.30631466983	4.89990973085048	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	36.3982024107697	53.9459270170897	13.0895128118252	15.9288849107503	12.8082120320038	26.688517349485	0	9.96795704189442	0	22.8870214830256	11.4446661367631	89.7405286459792	0	0	4.89990973085048	10.2082778255098	0	0	24.9305104321359	22.8028311652561	5.8172208410459	11.126902983394	82.7178482757263	0	11.0334014352325	0	63.16	15.6544739774634	12.8082120320038	0	9.92144345418702	29.9407770248927	24.1170072515462	17.6961856286202	12.1327341369232	35.2317450731585	11.0503455894088	4.98397852094721	40.2578587676255	0	11.1314925568993	-0.104454365079365	3.52596281347454	-0.167653041310633	20.1152962535174	0.792376985688674	1.18561786134207	-3.98649783215755	0.130434782608696	30	0	5	0	1	1	3	1	4	5	0	7	3	0	0	0	5	4.1644	112.5858	5.03479829897409
CHEMBL3594046	O=S(=O)(c1ccc(F)cc1F)N(c1ccccc1)c1ccnc2ccc(-c3ccc(O)cc3)cc12	14.6912396858187	-4.4983393083154	14.6912396858187	0.124597652258325	0.310264204823116	488.515	470.371	488.100619876	174	0	0.271120901046053	-0.507966244930882	0.507966244930882	0.271120901046053	0.771428571428571	1.48571428571429	2.2	32.2334291116195	10.0219221881181	2.3065975763014	-2.25843202571525	2.38243573705637	-2.27104022653719	7.92815440998405	0.475164583385245	1.76752538116133	1641.34701994716	24.5787750224437	18.1372691801336	18.9537657610613	16.8413737241803	10.5807492370788	12.0208125658795	7.78861693474843	9.54372439170229	5.54086508633676	7.31599520142593	3.89574140689277	5.45521518281225	-4.3	92443655.5949717	22.4901485769336	8.80844024210652	4.19547378440228	200.149912371038	5.10652739484071	22.2794369908935	0	0	10.0232911534076	0	4.98397852094721	21.5038430709748	0	0	36.3982024107697	65.7242065995485	17.6494348545395	16.8914732669834	22.3051544745193	32.3009886348558	0	4.98397852094721	0	4.89548347551778	4.30521599129623	114.893158349091	0	16.8764148166779	4.30521599129623	20.1556026447168	5.74951183328391	0	18.5083029001169	10.0232911534076	11.6344416820918	0	108.154200142517	0	22.029827915475	0	70.5	26.5532163110171	22.3051544745193	0	17.124284382651	16.9692920005427	27.5648531116134	12.2632106400747	66.7300377530777	6.06636706846161	4.98397852094721	0	56.9095895630475	0	3.71508053721438	10.1255789757583	2.63275470164089	-1.93587758837211	24.157985486937	1.4765609654228	0	-4.4983393083154	0	35	1	5	0	0	0	4	1	5	4	1	8	5	0	0	0	5	6.41260000000001	130.9686	4.60205999132796
CHEMBL3594048	O=S(=O)(c1ccc2c(c1)OCCO2)N(c1ccccc1)c1ccnc2ccc(-c3ccc(O)cc3)cc12	14.2364943842934	-4.07827647762757	14.2364943842934	0.083568961535231	0.316449513532644	510.571	488.395	510.124942804	184	0	0.26833765735927	-0.507966244930882	0.507966244930882	0.26833765735927	0.756756756756757	1.48648648648649	2.27027027027027	32.2334285686201	10.0219221577194	2.29609700260936	-2.26576412663124	2.39902463948908	-2.26628581129841	7.92812444589494	0.170783056873168	1.55399243398074	1704.65684400527	25.4072021471899	19.6120503774159	20.4285469583436	18.0031697667288	11.6883833237231	13.1284466525237	8.51933786941004	10.3060234415275	6.1805310013133	7.91841502690605	4.40253154275966	5.92674264673105	-4.56	407094266.390237	22.8756919789612	9.14529719662408	4.21127909872133	213.769985099463	14.5802533024408	18.9632757623097	11.4990236665678	0	10.0232911534076	0	4.98397852094721	12.7230129756252	0	0	36.3982024107697	65.7242065995485	17.6494348545395	21.7869567425012	22.9980502867697	32.3009886348558	0	4.98397852094721	0	4.89548347551778	17.5189799203221	103.258716666999	0	28.3754384832457	13.7789418988963	11.3747725493671	17.2485354998517	0	31.7220668291427	10.0232911534076	0	0	108.154200142517	0	22.029827915475	0	88.96	10.0232911534076	13.5243243791696	0	10.6449953088017	46.9904850770418	11.126902983394	16.4379501282195	54.727780119306	36.3982024107697	4.98397852094721	9.4737259076001	41.0510963602254	0	4.56483963917676	10.3547788110096	3.35363259738149	1.08941788172485	27.8701645199314	1.60433029055414	0.773349710957255	-4.07827647762757	0.068965517241379	37	1	7	0	1	1	4	1	5	6	1	8	5	0	0	0	6	5.90560000000001	142.0426	4.18708664335714
CHEMBL3593517	O=S(=O)(c1ccccc1)N(c1ccccc1)c1ccnc2ccc(-c3ccc(O)cc3)cc12	13.8470686000908	-3.90924208609318	13.8470686000908	0.186205650487203	0.347982236086812	452.535	432.375	452.1194635	162	0	0.268194130693229	-0.507966244930882	0.507966244930882	0.268194130693229	0.696969696969697	1.33333333333333	2.03030303030303	32.2334281867831	10.021922669637	2.27733892777933	-2.25656948175906	2.37609451423793	-2.26124689674876	7.92806319872566	0.475174152423794	1.75821848162342	1519.08520252818	22.8382880464376	17.5360407724944	18.3525373534221	16.03684327154	10.37543449488	11.8154978236806	7.52692560602133	9.31361117813878	5.41009560155679	7.16621126043972	3.81085974006122	5.34016571554267	-4.16	46520453.431766	20.7265692146323	8.40781105429754	3.92258647240011	191.818841565185	5.10652739484071	5.74951183328391	0	0	10.0232911534076	0	4.98397852094721	12.7230129756252	0	0	54.5973036161545	65.7242065995485	11.5830677860779	21.7869567425012	13.5243243791696	32.3009886348558	0	4.98397852094721	0	4.89548347551778	4.30521599129623	115.391450803922	0	16.8764148166779	4.30521599129623	11.3747725493671	5.74951183328391	0	18.5083029001169	10.0232911534076	0	0	120.28693427944	0	22.029827915475	0	70.5	10.0232911534076	13.5243243791696	0	10.6449953088017	22.2776974814482	11.126902983394	4.30521599129623	66.8605142562292	48.5309365476929	4.98397852094721	0	29.0621413154079	0	4.66245995002939	10.3331150978209	3.51605882963838	0.186205650487203	31.7798682247124	1.61939301799691	0	-3.90924208609318	0	33	1	5	0	0	0	4	1	5	4	1	6	5	0	0	0	5	6.13440000000001	131.0526	4.60205999132796
CHEMBL2018677	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCC(O)CC1	13.2267504409171	-3.80172914304611	13.2267504409171	0.028898337112623	0.763368691579433	369.446	350.294	369.114712468	134	0	0.227116053368735	-0.392990661580536	0.392990661580536	0.227116053368735	0.884615384615385	1.46153846153846	2.11538461538462	32.2279265091285	10.0911327968352	2.29328209176876	-2.30999536109034	2.30435260457746	-2.36985572990701	7.91164314758807	0.14485678684077	1.90479874596047	1030.33851833395	18.1480536021256	14.1155290700339	14.9320256509616	12.5536800239456	8.55480048696824	10.0379637345626	6.37579174679322	8.24076817403779	4.59343449963277	6.26915077591667	3.14974316009667	4.52207197419408	-2.51	1148616.30282024	16.9316004329932	6.66021147254746	3.03869223791604	151.607803041829	10.0064371256912	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	37.1071115196985	13.0895128118252	22.0328512984986	13.5243243791696	26.688517349485	0	9.96795704189442	0	28.8670530877873	17.9894225426756	54.5973036161545	0	0	4.89990973085048	5.81786277783503	0	0	42.6857606206375	9.8372531364175	0	12.841643245852	64.5187470703415	0	11.0334014352325	0	83.39	9.8372531364175	13.5243243791696	0	16.0254098419353	42.7824202707447	0	0	36.3982024107697	23.0990109362353	9.96795704189442	0	26.4535008818342	0	11.1829722012262	9.7429475548318	1.19762398169144	0.360604686318972	15.5407540775723	0.81241983238556	1.09423926051902	-3.80172914304611	0.263157894736842	26	1	6	0	1	1	2	1	3	6	1	7	3	0	1	1	4	2.4237	98.8856	5.30277065724028
CHEMBL2018682	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCCC(O)C1	13.2308269557823	-3.824815287226	13.2308269557823	0.058796296296296	0.763368691579433	369.446	350.294	369.114712468	134	0	0.227116067208452	-0.391284233643733	0.391284233643733	0.227116067208452	0.961538461538462	1.61538461538462	2.30769230769231	32.2279265091703	10.095509693943	2.29697674785586	-2.31477198799465	2.30446391016356	-2.39257835665876	7.9116434330267	0.153319583080697	1.93064965061254	1038.33851833395	18.1480536021256	14.1155290700339	14.9320256509616	12.5536800239456	8.55480048696824	10.0379637345626	6.39963739087676	8.26461381812133	4.5254684068945	6.2011846831784	3.21919395027669	4.5915227643741	-2.51	1131071.14405911	16.9316004329932	6.66021147254746	3.03869223791604	151.607803041829	10.0064371256912	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	37.1071115196985	13.0895128118252	22.0328512984986	13.5243243791696	26.688517349485	0	9.96795704189442	0	28.8670530877873	17.9894225426756	54.5973036161545	0	0	4.89990973085048	5.81786277783503	0	0	42.6857606206375	9.8372531364175	0	12.841643245852	64.5187470703415	0	11.0334014352325	0	83.39	15.9412195241658	13.5243243791696	0	9.92144345418702	36.3615986478187	6.42082162292601	0	42.4645694792313	17.0326438677737	9.96795704189442	0	26.4616539115646	0	11.0544678287982	9.96681415005549	1.16471201289158	0.311391723356009	15.4684449132551	0.988878523823058	0.991785556815318	-3.824815287226	0.263157894736842	26	1	6	0	1	1	2	1	3	6	1	7	3	0	1	1	4	2.4237	98.8856	5.67778070526608
CHEMBL2018692	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCCC1	13.1258630952381	-3.71379865835223	13.1258630952381	0.050277777777778	0.733710699899489	339.42	322.284	339.104147784	122	0	0.227116053262389	-0.35419218856736	0.35419218856736	0.227116053262389	0.791666666666667	1.375	2.04166666666667	32.2279263336359	10.2821485123649	2.28584636470315	-2.19515597504871	2.30533551147866	-2.22781226220443	7.91164154392452	0.591656477274396	1.96988215683061	981.576323388268	16.570703332936	13.0909652053443	13.907461786272	11.6598331738283	7.98010501629335	9.46326826388775	5.85172475252522	7.71670117976979	4.23501619569142	5.91073247197532	3.00101520092602	4.37334401502343	-2.47	618106.295718276	15.0808851362816	5.86805386210809	2.52541524028045	140.448627175236	4.89990973085048	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	37.1071115196985	13.0895128118252	15.9288849107503	8.41779698432894	26.688517349485	0	9.96795704189442	0	22.763086700039	17.9894225426756	54.5973036161545	0	0	4.89990973085048	5.81786277783503	0	0	31.4752668380485	9.8372531364175	0	12.841643245852	64.5187470703415	0	11.0334014352325	0	63.16	9.8372531364175	8.41779698432894	0	9.92144345418702	16.8512642130676	25.9311560576772	0	36.3982024107697	23.0990109362353	9.96795704189442	0	26.2517261904762	0	11.3773847316704	0.050277777777778	1.30681920298984	0.467641723356009	15.8082400058789	2.08200680272109	1.61970222348199	-3.71379865835223	0.222222222222222	24	0	5	0	1	1	2	1	3	5	0	6	3	0	1	1	4	3.0628	92.8788000000001	4.68172791978837
CHEMBL3221627	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCCCC1	13.2118005952381	-3.72570342025699	13.2118005952381	0.054907407407408	0.721521903688979	353.447	334.295	353.119797848	128	0	0.227116053262254	-0.354194517261756	0.354194517261756	0.227116053262254	0.76	1.36	2.04	32.2279264115239	10.1317971156552	2.28123246672273	-2.28579249698233	2.30324670261472	-2.31619209244409	7.91164219723728	0.5632317927208	1.94202982793477	997.612758083314	17.2778101141225	13.7980719865308	14.6145685674586	12.1598331738283	8.48010501629335	9.96326826388775	6.20527814311849	8.07025457036306	4.48501619569142	6.16073247197532	3.17779189622266	4.55012071032007	-2.47	812083.180083939	16.0231397959038	6.44265387192866	2.97600539921546	146.813569289633	4.89990973085048	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	43.5279331426245	13.0895128118252	15.9288849107503	8.41779698432894	26.688517349485	0	9.96795704189442	0	29.183908322965	17.9894225426756	54.5973036161545	0	0	4.89990973085048	5.81786277783503	0	0	31.4752668380485	9.8372531364175	0	19.262464868778	64.5187470703415	0	11.0334014352325	0	63.16	9.8372531364175	8.41779698432894	0	9.92144345418702	11.3345634954513	37.8686783982194	0	36.3982024107697	18.1991012053848	14.8678667727449	0	26.4236011904762	0	11.4835178099017	0.054907407407408	1.31282473020072	0.474308390022676	15.8598760953085	3.24696557345773	1.61970222348199	-3.72570342025699	0.263157894736842	25	0	5	0	1	1	2	1	3	5	0	6	3	0	1	1	4	3.4529	97.4958	4.56960240861303
CHEMBL2018676	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCOCC1	13.1805505952381	-3.7665197467876	13.1805505952381	0.000648148148148	0.717800071780098	355.419	338.283	355.099062404	128	0	0.227116077977347	-0.377775852181816	0.377775852181816	0.227116077977347	0.84	1.44	2.12	32.2279264328076	10.2767550752058	2.28288703106983	-2.28603236495895	2.29250733003492	-2.37504152850376	7.91164212811203	0.121827211273239	1.94202982793477	1000.50984331062	17.2778101141225	13.4992134958082	14.3157100767359	12.1598331738283	8.05745528548298	9.54061853307737	5.75699040703447	7.62196683427904	4.14003775010445	5.81575402638835	2.8472357776983	4.21956459179571	-2.51	812083.180083939	15.9853671475718	6.41932629460503	2.96283146512662	145.562172404743	9.63677268465053	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	30.331835342308	24.2654682738464	13.0895128118252	29.1426488397761	13.154659938129	26.688517349485	0	9.96795704189442	0	9.92144345418702	31.2031864717015	54.5973036161545	0	0	4.89990973085048	5.81786277783503	0	0	44.6890307670743	14.5741160902175	0	0	64.5187470703415	0	11.0334014352325	0	72.39	9.8372531364175	8.41779698432894	0	9.92144345418702	43.1545409539185	0	0	36.3982024107697	23.0990109362353	9.96795704189442	4.73686295380005	31.7406088540788	0	11.2308959278156	-0.000648148148148	1.24075840367011	0.394308390022676	15.6533317375899	0	2.25726458175863	-3.7665197467876	0.222222222222222	25	0	6	0	1	1	2	1	3	6	0	7	3	0	1	1	4	2.2992	94.4638	4.72399801003795
CHEMBL2018687	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCc2ccccc2C1	13.4573768581507	-3.80307190623163	13.4573768581507	0.015538076341648	0.518725851552576	401.491	382.339	401.119797848	144	0	0.227116250294301	-0.349519330405544	0.349519330405544	0.227116250294301	0.724137931034483	1.3448275862069	2.10344827586207	32.2279267226055	9.99977303326808	2.29170931829403	-2.3040121452156	2.31835821853126	-2.32243458407695	7.91164742508861	0.590188524098038	1.69620187591286	1304.27591096203	19.8467242148749	15.6932595009162	16.509756081844	14.126159669017	9.51456206666953	10.9977253142639	7.09783538504214	8.96281181228671	5.25960409523294	6.93532037151684	3.74859231004473	5.12092112414214	-3.25	7177537.4696879	17.8218875785608	6.97134140632315	3.15193771626298	169.140779266904	4.89990973085048	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	54.5973036161545	41.8131928801664	13.0895128118252	15.9288849107503	8.41779698432894	26.688517349485	0	9.96795704189442	0	22.8870214830256	11.4446661367631	89.989674873395	0	0	4.89990973085048	5.81786277783503	0	0	24.9305104321359	22.8028311652561	0	11.126902983394	88.784215344188	0	11.0334014352325	0	63.16	9.8372531364175	8.41779698432894	0	9.92144345418702	29.9407770248927	6.42082162292601	11.126902983394	36.3982024107697	35.2317450731585	17.1167126578704	4.98397852094721	26.9147537163013	0	11.56070063828	0.015538076341648	3.74839681255626	0.418570483749055	24.0782954430497	0.842762660619803	1.30738740866717	-3.80307190623163	0.130434782608696	29	0	5	0	1	1	3	1	4	5	0	6	3	0	0	0	5	4.0253	112.6278	5.30016227413275
CHEMBL1835259	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1	13.1828477575348	-4.46915312669097	13.1828477575348	0.032454137072644	0.481310502927237	429.423	415.311	429.075882348	152	0	0.415912064511261	-0.337788422505333	0.415912064511261	0.337788422505333	0.733333333333333	1.3	1.9	32.2279269030183	10.1730901300412	2.30042764193358	-2.13159098087101	2.31936698502478	-2.10303782896198	7.91165139335733	-0.137120475493735	1.83268003837092	1307.16561204471	21.3551603833121	15.2586189808843	16.0751155618121	14.2481681369452	8.76235660106946	10.2455198486639	6.38267915030416	8.24765557754873	4.32157579693489	6.00806705291722	2.84319066617883	4.1516362956432	-3.46	5712775.20786753	19.839088850068	7.41624309775883	3.83592241672778	169.703360913823	5.31678860400633	0	5.81786277783503	14.8632131150867	0	6.17629851744348	0	18.3857540262234	13.1712451430245	0	30.331835342308	48.5309365476929	5.68738627468356	21.4923364024473	21.5890421273534	32.3759036241686	0	9.96795704189442	0	16.0977419716305	5.31678860400633	84.4262233816979	0	0	5.31678860400633	24.676494195543	0	0	18.3857540262234	16.013551653861	0	5.563451491697	88.784215344188	0	11.0334014352325	0	71.95	21.577003145558	21.5890421273534	0	21.4266925067056	11.0334014352325	12.1327341369232	24.2654682738464	42.4645694792313	0	15.2847456459007	0	64.7867072403835	0	8.67412674824674	2.48638719608214	0.259970215645947	-0.07193357898715	18.6959400715288	-4.46915312669097	0	-4.02871143287562	0.047619047619048	30	1	5	0	0	0	3	1	4	5	1	9	4	0	0	0	4	5.225	106.1585	5.44977164694491
CHEMBL1835258	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1Nc1ccc(Cl)cc1	13.1790300348534	-3.85153379227205	13.1790300348534	0.122824074074074	0.533873452856169	395.871	381.759	395.049525368	134	0	0.227121627382664	-0.337787191158457	0.337787191158457	0.227121627382664	0.740740740740741	1.33333333333333	2	35.4956920942023	10.2725501718397	2.2490726070881	-2.12338110822701	2.28904040699818	-2.09897597032835	7.91165112515593	0.592651136465356	1.906499523515	1211.17587208622	18.8551603833121	14.0026900348659	15.5751155618121	13.03684327154	8.13439212806023	9.99551984866385	5.8144628369027	8.11587504461926	3.95357045258398	5.8920380239058	2.63386917517576	4.06830296230987	-2.96	1811717.44958045	17.4536409789573	6.98099806287618	3.49255508845327	161.14507881753	5.31678860400633	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	41.9327752325406	48.5309365476929	10.7100195884249	15.9288849107503	8.41779698432894	43.9768435144011	0	9.96795704189442	0	9.92144345418702	5.31678860400633	83.8854052037423	0	0	5.31678860400633	11.5052490525186	0	11.6009398902325	18.3857540262234	9.8372531364175	0	0	88.784215344188	5.02263331374133	11.0334014352325	0	71.95	9.8372531364175	8.41779698432894	0	15.739306232022	21.7434210236574	0	12.1327341369232	60.6636706846161	6.06636706846161	15.2847456459007	11.6009398902325	26.3580600697069	5.92503757046964	9.0576983952017	3.51895055514171	1.76678727149296	0.166551398337113	22.2528929763665	0	0	-3.85153379227205	0	27	1	5	0	0	0	3	1	4	5	1	7	4	0	0	0	4	4.8596	106.1665	4.81644546638114
CHEMBL1835257	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1Nc1ccc(F)cc1	13.17199579962	-3.89954476620895	13.17199579962	0.087186318972034	0.57086505205639	379.416	365.304	379.079075908	134	0	0.227121627382743	-0.337785573342738	0.337785573342738	0.227121627382743	0.740740740740741	1.33333333333333	2	32.2279265839805	10.2692263515926	2.24920738856043	-2.12267721737665	2.28587930932254	-2.09934193463941	7.91164867204999	0.59260162747196	1.906499523515	1211.17587208622	18.8551603833121	14.0026900348659	14.8191866157936	13.03684327154	8.13439212806023	9.61755537565462	5.8144628369027	7.67943926414727	3.95357045258398	5.64006170856631	2.63386917517576	3.94231480464013	-3.32	1811717.44958045	17.1118178242213	6.77046159599376	3.36603869927439	155.007347993574	5.31678860400633	5.8172208410459	5.81786277783503	14.8632131150867	0	0	0	22.7761690738982	0	0	30.331835342308	48.5309365476929	5.68738627468356	15.9288849107503	12.8082120320038	32.3759036241686	0	9.96795704189442	0	9.92144345418702	5.31678860400633	84.6799927310468	0	0	5.31678860400633	15.8956641001934	0	0	18.3857540262234	9.8372531364175	5.8172208410459	0	88.784215344188	0	11.0334014352325	0	71.95	9.8372531364175	12.8082120320038	0	21.5565270730679	16.7207877099161	0	36.3982024107697	42.4645694792313	0	15.2847456459007	0	39.4522780915491	0	8.91003464348703	2.76472104119426	1.52433185311162	-0.29959496954965	20.6311074397499	0	0	-3.89954476620895	0	27	1	5	0	0	0	3	1	4	5	1	7	4	0	0	0	4	4.3453	101.1145	4.84924356013969
CHEMBL1835256	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1Nc1cccc(O)c1	13.1635799319728	-3.8899289021164	13.1635799319728	0.056680437734731	0.560121567098157	377.425	362.305	377.08341234	134	0	0.227121627439139	-0.507886140438782	0.507886140438782	0.227121627439139	0.777777777777778	1.44444444444444	2.14814814814815	32.2279265618187	10.2641131499641	2.24962482749885	-2.12414083540483	2.29301676413169	-2.098975483757	7.91164908186776	0.475407837366778	1.92297373464754	1225.67098458405	18.8551603833121	14.0719391573566	14.8884357382843	13.03684327154	8.1690166893056	9.65217993689999	5.85789816010782	7.72287458735239	3.95550306691639	5.64199432289872	2.68431448639896	3.99276011586333	-3.45	1765727.16072596	16.9884968133891	6.69496204935103	3.32086520882863	155.636046342844	10.423315998847	5.74951183328391	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	36.3982024107697	36.3982024107697	11.7537533431452	15.9288849107503	13.5243243791696	32.3759036241686	0	9.96795704189442	0	9.92144345418702	5.31678860400633	78.8627718900009	0	5.74951183328391	5.31678860400633	11.5052490525186	5.74951183328391	0	23.4922814210641	9.8372531364175	0	0	88.784215344188	0	11.0334014352325	0	92.18	9.8372531364175	13.5243243791696	0	21.4888180653059	16.7207877099161	0	24.2654682738464	54.5973036161545	0	15.2847456459007	0	26.3271598639456	0	8.95676797262115	12.4737130971598	1.546039409591	0.15682216109074	21.5127597310414	0	0	-3.8899289021164	0	27	2	6	0	0	0	3	1	4	6	2	7	4	0	0	0	4	3.9118	102.8213	5.77469071827414
CHEMBL1835250	O=S(=O)(c1ccccc1)c1nc2ccccc2nc1Nc1ccccc1	13.1460259196271	-3.8173045398715	13.1460259196271	0.091432350718065	0.58952903438073	361.426	346.306	361.08849772	128	0	0.227121627382586	-0.337788825781127	0.337788825781127	0.227121627382586	0.653846153846154	1.19230769230769	1.84615384615385	32.2279264644088	10.2738242770967	2.24849083165234	-2.12155977999725	2.28402517685266	-2.09874693639814	7.91164786944967	0.592651578459078	1.93042472902221	1161.53845953656	17.9849168953091	13.7020758310463	14.518572411974	12.6429964214227	8.03472628903266	9.51788953662705	5.67359521585634	7.53857164310091	3.88313785046979	5.56962910645213	2.62213341471924	3.93057904418361	-3.25	1269761.17242002	16.231006692431	6.57145519933336	3.02225839576186	150.841812590648	5.31678860400633	0	5.81786277783503	14.8632131150867	0	0	0	18.3857540262234	0	0	48.5309365476929	36.3982024107697	5.68738627468356	15.9288849107503	8.41779698432894	32.3759036241686	0	9.96795704189442	0	9.92144345418702	5.31678860400633	84.9291389584626	0	0	5.31678860400633	11.5052490525186	0	0	18.3857540262234	9.8372531364175	0	0	94.8505824126496	0	11.0334014352325	0	71.95	9.8372531364175	8.41779698432894	0	15.739306232022	11.0334014352325	5.68738627468356	0	48.5309365476929	36.3982024107697	15.2847456459007	0	26.2920518392542	0	9.09709509112287	2.9963210978836	1.88903092718569	0.207178760393046	24.7522934906987	0	0	-3.8173045398715	0	26	1	5	0	0	0	3	1	4	5	1	6	4	0	0	0	4	4.2062	101.1565	6.22914798835786
CHEMBL3948560	O=S1(=O)CCCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c2ccccc21	13.3585822820992	-3.92348090933904	13.3585822820992	0.052741179182863	0.609965399732397	444.534	424.374	444.08136374	156	0	0.263856156752572	-0.440440998236226	0.440440998236226	0.263856156752572	1.03333333333333	1.76666666666667	2.5	32.2338253596584	10.1729165404979	2.32932060203484	-2.23594627322062	2.40435068406208	-2.31472223206818	7.93238104331959	0.509060009169865	1.49730660571934	1307.43638266771	20.9325106525018	16.061201822076	17.6941949839314	14.3601399037413	9.76861714364112	12.8609456987619	7.57872415395838	11.5186048782864	5.4202730767578	9.08917866505579	3.66294214238299	6.75467625574225	-2.65	11881083.7097891	19.3216174589003	6.95283995898043	3.31360467788685	174.883567100375	4.41715093705335	0	21.4882244773179	0	10.0232911534076	0	4.30521599129623	21.8195724896051	0	0	12.1327341369232	55.6606672795477	18.026113943771	27.428050404079	21.2527449057112	25.5479305645086	0	4.98397852094721	0	34.971337865975	16.6028260039556	60.6185040413319	0	11.3236989105714	4.30521599129623	5.68738627468356	0	0	34.1171825022644	19.8605442898251	0	31.0710948369653	68.9358980073949	0	11.3236989105714	0	97.55	19.8605442898251	16.8355939686579	0	34.1967848613045	11.6781534650358	24.2958186595749	28.5706842651427	30.4623118454595	0	4.98397852094721	4.41715093705335	58.7368254403366	0	4.45028704005479	0	0.940352426336824	1.65091487712858	12.662023741839	4.067191149852	0.104345648689534	-7.44527365757066	0.285714285714286	30	0	7	1	1	2	2	1	3	6	0	9	4	1	0	1	5	3.5917	111.5576	5.23047497982895
CHEMBL3594047	O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)ccc1C(F)(F)F	14.0790220203478	-5.05977823677949	14.0790220203478	0.068403731519418	0.174171047461678	565.529	547.385	565.091926336	202	0	0.422499034026493	-0.507966244930882	0.507966244930882	0.422499034026493	0.85	1.525	2.175	32.2334289278397	10.0219205670682	2.39716716137579	-2.25836480266209	2.41004160789685	-2.26608006173807	7.92813962447575	-0.387788281043456	1.7515781714937	1845.98260171953	28.6561252916334	20.2789438295705	21.0954404104982	18.9633821921085	11.6084866430035	13.0485499718042	8.64769730389758	10.434382876015	6.13818424968172	7.87606827527447	4.28106697226852	5.80987018147691	-4.97	719153271.493595	26.629740412668	9.96764028290468	4.91532654623398	225.33336561086	5.10652739484071	11.3129633249809	0	0	15.7106774280911	6.17629851744348	15.0982967897128	12.7230129756252	13.1712451430245	0	36.3982024107697	65.7242065995485	17.6494348545395	26.7102677913188	31.6188805710118	37.9883749095393	0	4.98397852094721	0	11.0717819929612	4.30521599129623	118.936486427461	0	16.8764148166779	4.30521599129623	30.2334039670751	5.74951183328391	0	23.4316139489345	16.1995896708511	10.1143182687656	5.563451491697	108.154200142517	0	22.029827915475	0	113.64	37.2692219615671	36.8098877909597	0	17.124284382651	34.6654776291629	9.86866748299323	36.5286789139211	48.5309365476929	0	4.98397852094721	0	69.3227456688415	0	13.8586292798936	21.5330222426811	-0.840518029052722	0.068403731519418	22.2626768735105	-3.6723219896903	0	-4.69930444436983	0.035714285714286	40	1	8	0	0	0	4	1	5	6	1	12	6	0	0	0	5	7.0614	142.709	4.74472749489669
CHEMBL380033	O=[N+]([O-])c1ccc(CNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1	12.1954808096078	-0.492020031535724	12.1954808096078	0.019565711832125	0.331955495796216	313.273	302.185	313.081103832	116	0	0.460745606732407	-0.739363098669104	0.739363098669104	0.460745606732407	1.04347826086957	1.69565217391304	2.34782608695652	16.628358879782	10.1819872615158	2.1891662441178	-2.09288112985823	2.12517847913893	-2.43642258887271	5.66868330271086	-0.671747696965455	1.84187668293157	882.220063494801	16.396976746569	11.7477564785588	11.7477564785588	11.0585506480638	6.65415498751221	6.65415498751221	4.75674582424471	4.75674582424471	3.28231609639178	3.28231609639178	2.11605702136829	2.11605702136829	-3.49	193319.173115975	14.4473863280483	5.71586423275076	2.79201890974385	129.281826865584	10.4145060495546	0	5.51670071761626	5.09868180830104	11.2040869922998	5.94833928098649	15.4311068727719	4.73040764190623	0	0	12.1327341369232	23.7625526970818	23.0442121346449	11.4680674547302	14.498829619984	22.6691269909026	0	5.09868180830104	0	6.54475640591258	5.31678860400633	74.62321235771	0	0	14.8923071751726	11.6357255556701	0	0	10.0219928571187	6.54475640591258	20.5288243183202	5.563451491697	48.5309365476929	0	11.0334014352325	0	121.94	4.92331104881767	20.5288243183202	0	29.2138833968152	15.1389700628633	0	24.2654682738464	24.2654682738464	0	10.4154704123074	0	0.536828703703704	0	10.4808495034782	41.0260401493723	1.05922411386246	-0.141617798353909	12.1720339352691	0	0.199974726001512	0	0.071428571428572	23	1	9	0	0	0	2	1	3	6	1	9	4	0	0	0	3	1.0219	80.0861	5.13076828026902
CHEMBL4539807	O=[N+]([O-])c1ccc(N2CCCC(O)C2)c([N+](=O)[O-])c1	11.0145462490552	-0.664850324389015	11.0145462490552	0.3025	0.655393796113749	267.241	254.137	267.085520516	102	0	0.298896989459046	-0.391285186940896	0.391285186940896	0.298896989459046	1.26315789473684	2	2.57894736842105	16.6334691519802	10.0699095493299	2.26179806167837	-2.30930378851182	2.32953245773261	-2.38039209491531	5.66592322043347	-0.393280877603477	2.38498236272744	519.052163320727	13.9911993526332	10.05967574536	10.05967574536	8.98607100299237	5.84630201101131	5.84630201101131	4.42930442811148	4.42930442811148	3.10371471885869	3.10371471885869	2.21257234873752	2.21257234873752	-2.22	17997.1056493832	13.2172906704997	5.18668700546066	2.78860842765999	108.11030140535	10.0064371256912	5.68738627468356	0	0	11.3747725493671	0	20.2286365375311	0	0	0	0	18.9080103143136	19.1558798802868	22.0169555538453	14.953149492476	17.0621588240507	0	0	0	18.9456096336003	17.9894225426756	38.427737742916	0	0	4.89990973085048	17.0621588240507	0	0	34.1466286920495	0	20.2286365375311	12.841643245852	18.1991012053848	0	0	0	109.75	15.9505884853836	25.3351639323718	0	11.3747725493671	25.1977207094347	12.4871886913876	12.1327341369232	4.89990973085048	0	0	0	0	0	22.0493412488452	31.2527556006971	-0.300316751700679	0	3.56343915343915	0.870929652725287	0.897184429327286	0	0.454545454545454	19	1	8	0	1	1	1	0	1	6	1	8	3	0	1	1	2	1.4641	67.2046	3.82390874094432
CHEMBL4474174	O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1	11.3474741212458	-0.719800115732308	11.3474741212458	0.211527062437056	0.499590474687904	418.322	404.21	418.087311408	156	0	0.298897604088735	-0.362433727125482	0.362433727125482	0.298897604088735	0.566666666666667	0.9	1.16666666666667	16.6403464407356	10.1398966593493	2.29142250076365	-2.36220536768725	2.35294364848	-2.46461059253037	5.69598224051715	-0.393575409497677	1.83579898467042	966.525928401927	21.999271042141	15.2417966365946	15.2417966365946	14.18444830575	8.54321308067284	8.54321308067284	6.34857001714678	6.34857001714678	4.69406948327756	4.69406948327756	3.26631480185897	3.26631480185897	-4.36	4034665.00684645	20.3762073045838	7.94171332707688	3.91404734451369	167.074004860024	9.79981946170096	11.3747725493671	0	0	22.7495450987342	0	40.4572730750623	0	0	0	0	12.1327341369232	38.3117597605735	31.8259783321939	19.6932441952707	34.1243176481014	0	0	0	0	35.9788450853513	76.855475485832	0	0	9.79981946170096	34.1243176481014	0	0	45.872269818921	0	40.4572730750623	0	36.3982024107697	0	0	0	179.04	42.4427892940049	40.4572730750623	0	37.5537981730174	0	12.1327341369232	24.2654682738464	9.79981946170096	0	0	0	0	0	44.9462642357529	44.4583645338846	-1.17961792831659	0	6.74803369130695	0	1.02695546737213	0	0.25	30	0	14	0	1	1	2	0	2	10	0	14	6	0	1	1	3	2.646	103.9276	8.39902710431325
CHEMBL3398541	O=[N+]([O-])c1ccc(NC(=S)Nc2cc3c4ccccc4ccc3c3ccccc23)cc1	10.8473750880706	-0.424713450038993	10.8473750880706	0.038730458798447	0.143524685687426	423.497	406.361	423.104147784	150	0	0.269075456590125	-0.332480382801746	0.332480382801746	0.269075456590125	0.709677419354839	1.35483870967742	2.09677419354839	32.0920474326544	9.95735117343585	2.10646097650118	-2.15378366773369	2.35513453229404	-2.18798675344733	7.8039407512659	-0.384428689245334	1.55487490572106	1479.74547759124	21.3716682412572	16.3322125047359	17.1487090856637	15.097356788324	9.75698092978978	10.1652292202536	7.23463848970622	7.64288678017009	5.35096467532414	5.55508882055607	3.91546133613597	4.14326906774059	-4.03	17177347.9188057	18.9645453269692	7.66231543833929	3.53494193256551	183.009913372084	10.6335772080127	0	5.11243688472476	0	5.68738627468356	0	10.1143182687656	0	0	0	60.6636706846161	57.3480957207555	28.8937309007551	4.92331104881767	4.92331104881767	66.7098144386109	0	0	0	0	10.6335772080127	101.10982429569	0	0	10.6335772080127	17.0621588240507	0	12.2178734430467	10.0357479335424	0	10.1143182687656	0	90.9955060269242	0	32.3173452867888	0	67.2	4.92331104881767	10.1143182687656	0	5.68738627468356	10.7998231594083	21.8460589180779	28.2914067803176	12.1327341369232	24.2654682738464	53.0981466872439	12.2178734430467	0	5.52790931804821	10.4226616380316	24.5994524246649	1.61975755186198	0	29.1635524007266	0	0	0	0	31	2	5	0	0	0	5	0	5	3	2	6	3	0	0	0	5	6.8633	131.8998	4.69983946304865
CHEMBL3398542	O=[N+]([O-])c1ccc(NC(=S)Nc2cc3ccccc3c3ccccc23)cc1	10.7542161226846	-0.429000651441579	10.7542161226846	0.041621091309459	0.208323858555422	373.437	358.317	373.08849772	132	0	0.269075456590125	-0.332480382808325	0.332480382808325	0.269075456590125	0.814814814814815	1.44444444444444	2.14814814814815	32.0920471925396	10.0024863067972	2.08514028198493	-2.14256222046852	2.31511801004747	-2.18778067355097	7.80393499477982	-0.384428605063192	1.63709541241759	1173.10483540073	18.8027541405048	14.1775119663567	14.9940085472844	13.1141935407296	8.34629732726682	8.75454561773068	6.07395488718326	6.48220317764713	4.35222904554902	4.55635319078095	3.10881080384588	3.3366185354505	-3.51	1885597.39020566	16.9316004329932	7.01078202062924	3.42704831093756	160.328248840349	10.6335772080127	0	5.11243688472476	0	5.68738627468356	0	10.1143182687656	0	0	0	48.5309365476929	46.5756472918259	28.8937309007551	4.92331104881767	4.92331104881767	55.9373660096813	0	0	0	0	10.6335772080127	88.9770901587665	0	0	10.6335772080127	17.0621588240507	0	12.2178734430467	10.0357479335424	0	10.1143182687656	0	78.8627718900009	0	21.5448968578592	0	67.2	4.92331104881767	10.1143182687656	0	5.68738627468356	10.7998231594083	21.8460589180779	17.518958351388	12.1327341369232	24.2654682738464	40.9654125503207	12.2178734430467	0	5.43203766691862	10.325215471243	22.0236796986848	1.63134924491658	0	24.587717918237	0	0	0	0	27	2	5	0	0	0	4	0	4	3	2	6	3	0	0	0	4	5.7101	114.3938	4.71511828534455
CHEMBL3398540	O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)Cc2cc(Br)ccc2-3)cc1	10.7133950913305	-0.429120016332305	10.7133950913305	0.045604301019997	0.24175854847535	440.322	426.21	438.999009788	134	0	0.269075456590125	-0.332480607887852	0.332480607887852	0.269075456590125	0.925925925925926	1.51851851851852	2.22222222222222	79.9187312401376	10.0579592352091	2.1846457418044	-2.11496380531799	2.38539940665895	-2.18606801522816	9.10300775794015	-0.384428601601683	1.46033209330162	1067.32201886522	18.9658908473214	14.0305324129836	16.433025533026	12.9912036384414	8.23640328081427	9.43764984083549	6.23327989422279	7.55720371347834	4.43746638213548	5.13484216608445	3.21688628645653	3.86108446015437	-2.77	1801148.22202717	17.6342320359921	7.09296913552443	3.69518567635747	169.248672549451	10.6335772080127	0	5.11243688472476	0	5.68738627468356	0	10.1143182687656	0	0	0	28.0626780348726	77.2907034435304	27.9802262021228	4.92331104881767	4.92331104881767	50.3224130497715	0	0	0	6.42082162292601	10.6335772080127	86.3776114526081	0	11.126902983394	10.6335772080127	17.0621588240507	0	28.147817340996	10.0357479335424	6.42082162292601	10.1143182687656	11.126902983394	65.1363902004485	0	11.126902983394	0	67.2	4.92331104881767	10.1143182687656	0	5.68738627468356	10.7998231594083	16.580927413442	34.3865401037112	12.1327341369232	6.06636706846161	56.8953564482701	12.2178734430467	1.08414833906936	8.88017393263052	10.2842750749982	17.3590790648613	6.72108485426385	0	18.696863931394	0.891041469449415	0	0	0.05	27	2	5	1	0	1	3	0	3	3	2	7	3	0	0	0	4	5.7374	115.3238	4.78251605578609
CHEMBL4515573	O=[N+]([O-])c1ccc(NC2CCCC(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2)c([N+](=O)[O-])c1	11.3393380356747	-0.713845524448428	11.3393380356747	0.145894870421386	0.438387174529149	446.376	428.232	446.118611536	168	0	0.298694681358819	-0.376674910335303	0.376674910335303	0.298694681358819	0.65625	1.0625	1.40625	16.6402982490711	9.90113506487053	2.27648598638989	-2.30938892636438	2.34081658704953	-2.34228054417576	5.6663185152872	-0.393436367894991	1.75641352172161	1007.63472371003	23.4134846045141	16.5020699839739	16.5020699839739	15.1507748009388	9.54143185215061	9.54143185215061	7.28047105060149	7.28047105060149	5.17112104120179	5.17112104120179	3.70521901764798	3.70521901764798	-4.36	9824678.27495288	22.3280132439476	9.19603844806394	5.02834636341977	179.383946115627	10.6335772080127	11.3747725493671	0	0	22.7495450987342	0	40.4572730750623	0	0	0	0	37.8160206286273	24.2164157952191	31.8259783321939	19.6932441952707	34.1243176481014	0	0	0	37.76696815	10.6335772080127	76.855475485832	0	0	10.6335772080127	34.1243176481014	0	0	31.7769258535666	0	40.4572730750623	25.683286491704	36.3982024107697	0	0	0	196.62	42.4427892940049	40.4572730750623	0	23.458454207663	19.262464868778	18.5535557598492	24.2654682738464	0	0	10.6335772080127	0	0	0	41.6432452854315	50.5648377258461	-1.32634486273368	0	6.25464279047584	2.53028572764684	0	0	0.333333333333333	32	2	14	1	0	1	2	0	2	10	2	14	8	1	0	1	3	4.1546	112.791	5.01863449092146
CHEMBL4573098	O=[N+]([O-])c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	10.9812104749307	-0.62759054547745	10.9812104749307	0.216579743008314	0.665076384456207	265.269	250.149	265.10625596	102	0	0.29869467103398	-0.376754726454473	0.376754726454473	0.29869467103398	1.05263157894737	1.73684210526316	2.31578947368421	16.6334005592696	9.95040359794678	2.21768619896164	-2.23065835847464	2.30996892171815	-2.22233690550471	5.6520816493471	-0.393196371360777	2.22912324027676	497.747904795017	13.8280626458167	10.3723553355466	10.3723553355466	9.07538740046941	6.2707159260753	6.2707159260753	4.69494300618098	4.69494300618098	3.35362858149774	3.35362858149774	2.37354338819775	2.37354338819775	-2.18	20326.3956203217	13.2563374359633	5.64026270046835	3.18095332383592	109.471038280955	5.31678860400633	5.68738627468356	0	0	11.3747725493671	0	20.2286365375311	0	0	0	19.262464868778	18.9080103143136	12.1082078976096	15.912989166097	9.84662209763534	17.0621588240507	0	0	0	38.145948943778	5.31678860400633	38.427737742916	0	0	5.31678860400633	17.0621588240507	0	0	15.8884629267833	0	20.2286365375311	32.1041081146301	18.1991012053848	0	0	0	98.31	9.84662209763534	20.2286365375311	0	17.4166133785151	5.68738627468356	31.7496535601656	18.5535557598492	0	0	5.31678860400633	0	0	0	20.4080593420028	24.7534779770494	-0.135955897791214	0	3.93303996598639	5.37471194608595	0	0	0.5	19	1	7	1	0	1	1	0	1	5	1	7	4	1	0	1	2	3.2476	70.2465	3.82390874094432
CHEMBL4464487	O=[N+]([O-])c1ccc(NC2CCCCC2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	11.4146910682098	-0.726714719536793	11.4146910682098	0.094906692066685	0.438387174529149	446.376	428.232	446.118611536	168	0	0.298695964968714	-0.37468856275862	0.37468856275862	0.298695964968714	0.625	1	1.3125	16.6403032897418	9.89330299613393	2.30105300803327	-2.33491618568591	2.34538759280846	-2.41539310328581	5.67532575557222	-0.393469596468229	1.87980057928459	1005.63472371003	23.4134846045141	16.5020699839739	16.5020699839739	15.1676115533444	9.55826860455622	9.55826860455622	7.21746147527012	7.21746147527012	5.22541527217267	5.22541527217267	3.68927196126698	3.68927196126698	-4.36	10153764.1193193	22.3280132439476	9.19603844806394	4.8523591560535	179.383946115627	10.6335772080127	11.3747725493671	0	0	22.7495450987342	0	40.4572730750623	0	0	0	12.841643245852	24.9743773827752	24.2164157952191	31.8259783321939	19.6932441952707	34.1243176481014	0	0	0	37.76696815	10.6335772080127	76.855475485832	0	0	10.6335772080127	34.1243176481014	0	0	31.7769258535666	0	40.4572730750623	25.683286491704	36.3982024107697	0	0	0	196.62	42.4427892940049	40.4572730750623	0	23.458454207663	12.841643245852	37.1071115196985	12.1327341369232	0	0	10.6335772080127	0	0	0	41.816375949069	50.7922257747895	-1.54738337091338	0	5.816623281464	2.78882503225757	0	0	0.333333333333333	32	2	14	1	0	1	2	0	2	10	2	14	8	1	0	1	3	4.1546	112.791	5.24184537803261
CHEMBL4469556	O=[N+]([O-])c1ccc(NCCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	11.0774253446131	-0.722387314617744	11.0774253446131	0.143116589419592	0.307324157311026	420.338	404.21	420.102961472	158	0	0.298686461109481	-0.379486043536978	0.379486043536978	0.298686461109481	0.6	0.966666666666667	1.26666666666667	16.6402721562657	10.1876841923251	2.19857044360112	-2.08661711345139	2.2969328101518	-2.08552111825384	5.65687564162552	-0.393439333057466	1.88297701618904	916.195701448973	22.2587840661348	15.3473694455947	15.3473694455947	14.2012850581556	8.53819520229208	8.53819520229208	5.99200331749073	5.99200331749073	4.01211543864431	4.01211543864431	2.56438418841896	2.56438418841896	-4.36	3013806.49363208	21.9346640334028	9.71933202406376	5.57035961740451	167.659893040363	10.6335772080127	11.3747725493671	0	0	22.7495450987342	0	40.4572730750623	0	0	0	0	24.9743773827752	25.2222469487484	31.8259783321939	19.6932441952707	34.1243176481014	0	0	0	12.841643245852	23.7230900198378	76.855475485832	0	0	10.6335772080127	34.1243176481014	0	0	32.7827570070958	0	40.4572730750623	12.841643245852	36.3982024107697	0	0	0	196.62	31.0680167446378	40.4572730750623	0	22.7495450987342	25.9311560576772	24.2654682738464	12.1327341369232	0	0	10.6335772080127	0	0	0	40.7436287505961	49.2911283978653	-1.31567087542806	0	6.57732946694395	1.05936665406904	0.644217605953717	0	0.25	30	2	14	0	0	0	2	0	2	10	2	14	11	0	0	0	2	3.6236	105.715	5.10623823794206
CHEMBL4564160	O=[N+]([O-])c1ccc(NCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	11.0546389455089	-0.773877111942727	11.0546389455089	0.03759187725187	0.363228651657951	392.284	380.188	392.071661344	146	0	0.298687567366384	-0.377718066415662	0.377718066415662	0.298687567366384	0.607142857142857	0.964285714285714	1.25	16.6402651044393	10.2036226223014	2.20346818442129	-2.09315153497113	2.29799506971597	-2.14889896452386	5.66475344937934	-0.393451160423989	2.0696895725939	885.342845416818	20.8445705037617	13.9331558832216	13.9331558832216	13.2012850581556	7.53819520229208	7.53819520229208	5.28489653630418	5.28489653630418	3.53356204805104	3.53356204805104	2.26260749312232	2.26260749312232	-4.36	1128699.9201879	19.958086945522	8.34671423047031	4.6262411839519	154.93000881157	10.6335772080127	11.3747725493671	0	0	22.7495450987342	0	40.4572730750623	0	0	0	0	12.1327341369232	25.2222469487484	31.8259783321939	19.6932441952707	34.1243176481014	0	0	0	0	23.7230900198378	76.855475485832	0	0	10.6335772080127	34.1243176481014	0	0	32.7827570070958	0	40.4572730750623	0	36.3982024107697	0	0	0	196.62	42.4427892940049	40.4572730750623	0	24.4642853611923	0	24.2654682738464	12.1327341369232	0	0	10.6335772080127	0	0	0	40.471097474604	48.9434938170793	-1.77223083459021	0	6.20527292033189	0	0.152366622574956	0	0.142857142857143	28	2	14	0	0	0	2	0	2	10	2	14	9	0	0	0	2	2.8434	96.481	9.10237290870956
CHEMBL458949	O=[N+]([O-])c1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1	10.85161579101	-0.443172315732741	10.85161579101	0.013260551644391	0.23266883399255	397.398	382.278	397.12872272	146	0	0.269077330491977	-0.336466604344157	0.336466604344157	0.269077330491977	0.833333333333333	1.36666666666667	1.86666666666667	16.6282439267293	10.270431667726	2.16542616280179	-2.03342814269184	2.18429393503531	-2.10320443327992	6.1059989175049	-0.38442897052233	1.57604237680822	1257.96860402607	20.5014247532541	15.5335541932031	15.5335541932031	14.6698364333955	9.15646369934513	9.15646369934513	6.58131591504467	6.58131591504467	4.60228584847255	4.60228584847255	3.12608833815409	3.12608833815409	-4.53	15144671.0859926	17.5604892669488	7.13314197581138	3.24070349294344	169.199775925617	9.96795704189442	0	17.3604939987706	0	5.68738627468356	0	15.540109665876	9.96795704189442	5.10140752573972	0	24.2654682738464	36.3982024107697	12.1327341369232	32.6775001939663	4.92331104881767	39.1532604226029	0	19.9359140837888	5.10140752573972	0	5.42579139711039	94.5595320863048	0	0	5.42579139711039	11.3747725493671	0	0	30.5709101353772	0	10.1143182687656	11.6488089959999	77.8978123472791	0	22.066802870465	0	124.89	4.92331104881767	10.1143182687656	0	5.68738627468356	23.0478802734541	22.066802870465	12.1327341369232	12.1327341369232	48.5309365476929	30.4631130066389	0	0	0	26.210755048718	15.3604158665958	7.42985994808596	1.09197740824725	21.406991728353	0	0	0	0	30	3	9	0	0	0	3	2	5	6	3	9	5	0	0	0	5	4.2119	114.5455	3.6607473659673
CHEMBL4452500	O=[N+]([O-])c1ccc(Nc2cc(Nc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	11.4705459138558	-0.809146352985639	11.4705459138558	0.112162278491643	0.361934560082921	440.328	428.232	440.071661344	162	0	0.299205068979569	-0.349839178084562	0.349839178084562	0.299205068979569	0.5	0.84375	1.125	16.6395591657962	10.1459690711757	2.24972084114028	-2.11551921952095	2.38692290592749	-2.0275456949947	5.81988441243209	-0.392607763168948	2.01689048434704	1134.71733961394	23.4134846045141	15.828343397607	15.828343397607	15.1507748009388	8.65245562615145	8.65245562615145	6.25869341490053	6.25869341490053	4.22167106682554	4.22167106682554	2.72353265335995	2.72353265335995	-5.14	9948226.93419226	21.5660394794282	8.70014389707975	4.7025172403848	177.25721878884	10.6335772080127	11.3747725493671	0	0	22.7495450987342	0	40.4572730750623	0	0	0	0	30.331835342308	35.6402408232136	25.7596112637323	19.6932441952707	45.4990901974685	0	0	0	0	10.6335772080127	101.120943759678	0	0	10.6335772080127	45.4990901974685	0	0	19.6932441952707	0	40.4572730750623	0	60.6636706846161	0	0	0	196.62	31.0680167446378	40.4572730750623	0	34.1243176481014	0	12.1327341369232	48.5309365476929	0	0	10.6335772080127	0	0	0	41.6657102089144	49.9380229714085	-1.23836673701212	0	11.9679668900226	0	0	0	0	32	2	14	0	0	0	3	0	3	10	2	14	8	0	0	0	3	4.8066	112.509	4.13000599987826
CHEMBL4442911	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	11.4335638951183	-0.901827477274045	11.4335638951183	0.027589075753758	0.308914741165738	485.325	474.237	485.056739552	178	0	0.299038224745685	-0.348205844888755	0.348205844888755	0.299038224745685	0.428571428571429	0.771428571428571	1.14285714285714	16.6434115197351	10.1486526469959	2.23390039728278	-2.14094340429553	2.38327919067229	-2.03477467640049	5.84507986508513	-0.393428597139247	2.10979223809299	1408.37633729891	25.8610783617068	17.0147033048451	17.0147033048451	16.4721420059847	9.15787746223821	9.15787746223821	6.66833965703015	6.66833965703015	4.53030702060838	4.53030702060838	2.92909651149501	2.92909651149501	-5.74	35259125.7782578	23.9133648196109	9.40235026556435	5.19287198028474	191.91019451134	10.6335772080127	11.3747725493671	0	0	28.4369313734178	0	50.5715913438279	0	0	0	0	18.1991012053848	24.2654682738464	48.1240619303787	24.6165552440884	51.1864764721521	0	0	0	0	10.6335772080127	105.168894959982	0	0	10.6335772080127	51.1864764721521	0	0	24.6165552440884	0	50.5715913438279	0	54.5973036161545	0	0	0	239.76	53.0534866175062	50.5715913438279	0	22.7495450987342	12.1327341369232	42.4645694792313	0	0	0	10.6335772080127	0	0	0	51.7836915872414	61.1933138093299	-3.59943438377337	0	8.62242898720206	0	0	0	0	35	2	17	0	0	0	3	0	3	12	2	17	9	0	0	0	3	4.7148	119.1634	8.74472749489669
CHEMBL4459184	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	10.9838604392374	-0.749282407407407	10.9838604392374	0.045789871504158	0.659788962586942	304.218	296.154	304.044383976	112	0	0.299037214233084	-0.349902928138504	0.349902928138504	0.299037214233084	0.727272727272727	1.27272727272727	1.77272727272727	16.6362888995529	10.1906713702842	2.19203665602313	-2.0632963672445	2.31188484009635	-1.98600458321019	5.71573231572685	-0.393173253043575	2.3387196798868	758.711839995441	16.2756564030094	10.8325824136104	10.8325824136104	10.3799178531097	5.82566658501878	5.82566658501878	4.14465538228248	4.14465538228248	2.74596017667831	2.74596017667831	1.71233350659298	1.71233350659298	-3.56	71822.2953299448	14.8409382038646	5.8276159447382	3.12039072810562	121.997286676668	5.31678860400633	5.68738627468356	0	0	17.0621588240507	0	30.3429548062967	0	0	0	0	18.1991012053848	23.8864874800684	20.8363002149146	14.769933146453	28.4369313734178	0	0	0	0	5.31678860400633	72.807524285528	0	0	5.31678860400633	28.4369313734178	0	0	14.769933146453	0	30.3429548062967	0	42.4645694792313	0	0	0	141.45	26.1447056958201	30.3429548062967	0	11.3747725493671	5.68738627468356	12.1327341369232	30.331835342308	0	0	5.31678860400633	0	0	0	30.1224520569885	34.8758052315917	-0.565502186539341	0	8.40057823129252	0	0	0	0	22	1	10	0	0	0	2	0	2	7	1	10	5	0	0	0	2	3.1548	76.1299	5.30277065724028
CHEMBL4543356	O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)c([N+](=O)[O-])c1	11.1421194816821	-0.659915385907449	11.1421194816821	0.20451955782313	0.568563667652586	309.281	298.193	309.074955832	114	0	0.299037216186877	-0.349891658009203	0.349891658009203	0.299037216186877	0.782608695652174	1.52173913043478	2.21739130434783	16.6334067053821	10.1034324955925	2.19028650315338	-2.07976012475627	2.31664544356815	-1.98389916551023	5.86698182543613	-0.393171362923199	2.00116326107605	924.097340511303	16.396976746569	11.8009230447516	11.8009230447516	11.0417138956582	6.73092835145498	6.73092835145498	4.90260139006372	4.90260139006372	3.41730256897216	3.41730256897216	2.31292993566054	2.31292993566054	-3.48	184106.982150849	14.4569688091652	5.72185395140302	2.93188126714706	130.025975485904	5.31678860400633	5.68738627468356	0	0	11.3747725493671	0	20.2286365375311	0	0	0	30.331835342308	28.9715496343144	11.7537533431452	15.912989166097	9.84662209763534	33.5219935276638	0	0	0	0	5.31678860400633	80.8923072221473	0	0	5.31678860400633	22.7495450987342	0	0	9.84662209763534	0	20.2286365375311	0	60.6636706846161	0	10.7724484289296	0	98.31	9.84662209763534	20.2286365375311	0	17.0621588240507	5.68738627468356	16.8388154973912	12.1327341369232	6.06636706846161	36.3982024107697	5.31678860400633	0	0	0	20.5940772561994	26.8844510579495	0.212642844302297	0	16.8088288415488	0	0	0	0	23	1	7	0	0	0	3	0	3	5	1	7	4	0	0	0	3	4.3998	86.9815	5.29499204066666
CHEMBL4571571	O=[N+]([O-])c1ccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1	12.7381769449861	-4.36947606745529	12.7381769449861	0.017702082426403	0.152513669967186	456.449	441.329	456.08678138	162	0	0.415909844904249	-0.339573051975291	0.415909844904249	0.339573051975291	0.9375	1.625	2.28125	32.1665553919975	10.1422087370765	2.29423227509629	-2.1094657074739	2.3125638050932	-2.03898010533962	7.97926151479716	-0.384429307129423	1.56672150716788	1263.15570380726	22.7169677028779	16.3355890883812	17.1520856693089	15.2918449013236	9.36656641963533	10.3521649792888	6.78427827789204	7.72677691875177	4.5727724505745	5.49121642678745	2.95615933761593	3.7631102508054	-3.66	15581416.7114557	21.567454083484	8.83319855177127	4.96931059507299	184.218990394298	5.31678860400633	5.81786277783503	5.15643648182071	0	5.68738627468356	6.17629851744348	10.1143182687656	9.96795704189442	13.1712451430245	0	36.0273532232376	41.9616539024667	28.9591982328184	16.0034632581309	18.0945561918421	39.8574452086743	0	9.96795704189442	0	17.085588606011	5.31678860400633	94.0376260736989	0	0	5.31678860400633	30.3638804702266	0	11.7618849493911	14.8912680907121	11.9291521241903	10.1143182687656	11.126902983394	77.9528413033601	0	10.9029249320811	0	80.95	16.6630610579581	23.28556341179	0	5.68738627468356	33.4946913503993	17.518958351388	36.0273532232376	12.1327341369232	24.2654682738464	15.2847456459007	0	38.2145308349582	1.30001393699761	19.4619463006133	15.236419554034	1.32248262053698	0.92347551803856	18.3272739689432	-4.36947606745529	0	0	0.090909090909091	32	1	6	0	0	0	3	1	4	6	1	10	6	0	0	0	4	6.5927	116.9221	5.10237290870956
CHEMBL3958900	O=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)c1ccc(-c3cnc(C4CC4)o3)cc1)CCCO2	13.3981230984257	-3.95390985869656	13.3981230984257	0.081053529436466	0.432113434900927	441.465	422.313	441.099456328	160	0	0.271311339966173	-0.491302813826994	0.491302813826994	0.271311339966173	1.12903225806452	1.90322580645161	2.61290322580645	32.2334277900268	10.1728981836024	2.31016266203577	-2.22996714143636	2.40790253469372	-2.31214957751864	7.92441738188487	-0.384396266803599	1.48202419011172	1248.37440137989	21.587211190881	16.4310651483863	17.247561729314	14.9306901216574	9.93472258225083	11.3747859110515	7.54972657448876	9.41203685051832	5.36213194845032	7.18956294662438	3.55518029041484	5.06076671506964	-3.4	21065622.8970346	19.5568178176574	7.38055513217836	3.62913724535346	178.024689670595	9.1540138908534	11.4368981079675	11.6509713409004	0	15.7106774280911	0	14.4195342600618	13.4017755052761	0	0	0	43.1734785881601	36.5796697036202	22.6225200604614	22.495121924	21.3980637027747	0	4.98397852094721	0	30.0758543904572	17.4568543617217	64.6664552416358	0	17.0732107438553	9.04207894509628	11.3747725493671	5.74951183328391	0	31.4767249245193	10.0232911534076	10.1143182687656	31.0710948369653	57.9740474634155	0	11.3236989105714	0	115.78	14.9466022022253	18.5321152530945	0	22.8150124307975	30.4553688857587	24.2958186595749	34.6370513336043	18.3295777085363	0	4.98397852094721	9.1540138908534	39.3565329684997	0	15.020227473705	11.2016342284871	0.699313148662932	2.00444328693231	10.3356369388085	4.27094874559042	0.481839734677279	-3.95390985869656	0.285714285714286	31	0	9	1	1	2	2	1	3	7	0	10	5	1	0	1	5	4.105	111.6542	6.92445303860747
CHEMBL3907796	O=[N+]([O-])c1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1	13.3717507439283	-3.89180503065424	13.3717507439283	0.115170802889057	0.432113434900927	441.465	422.313	441.099456328	160	0	0.272791215950815	-0.491043371733124	0.491043371733124	0.272791215950815	1.12903225806452	1.90322580645161	2.61290322580645	32.2334277893995	10.17290065974	2.30727228822064	-2.23053137929228	2.40759114100493	-2.31148251779955	7.9244108969706	-0.384479549266325	1.4612209902018	1248.37440137989	21.587211190881	16.4310651483863	17.247561729314	14.9306901216574	9.93472258225083	11.3747859110515	7.54972657448876	9.41203685051832	5.36300200861843	7.19043300679249	3.55692200328872	5.07066186221906	-3.4	21047280.1173549	19.5568178176574	7.38055513217836	3.62913724535346	178.024689670595	9.1540138908534	5.74951183328391	11.6509713409004	0	15.7106774280911	0	14.4195342600618	13.4017755052761	0	0	0	43.1734785881601	30.5133026351586	34.3762734036066	22.495121924	21.3980637027747	0	4.98397852094721	0	30.0758543904572	17.4568543617217	64.6664552416358	0	17.0732107438553	9.04207894509628	11.3747725493671	5.74951183328391	0	31.4767249245193	10.0232911534076	10.1143182687656	31.0710948369653	57.9740474634155	0	11.3236989105714	0	115.78	14.9466022022253	18.5321152530945	0	35.1714062285943	18.0989750879618	24.2958186595749	34.6370513336043	18.3295777085363	0	4.98397852094721	9.1540138908534	39.3479553358611	0	14.9464622287688	11.069639094679	0.879663022515968	1.90680568494749	10.3875339375437	4.28857265832761	0.481839734677279	-3.89180503065424	0.285714285714286	31	0	9	1	1	2	2	1	3	7	0	10	5	1	0	1	5	4.105	111.6542	7.14266750356873
CHEMBL3622556	O=[N+]([O-])c1ccc2oc(-c3ccc(O)c(O)c3)cc2c1	10.7176445708372	-0.47371397788786	10.7176445708372	0.01536727345259	0.422575498507852	271.228	262.156	271.048072388	100	0	0.26980083045061	-0.504259607067993	0.504259607067993	0.26980083045061	1	1.8	2.5	16.6283032984942	10.1229709167427	2.1188976736907	-1.99317763423464	2.33899820272384	-1.85230342142258	5.84580990249498	-0.384321793051817	2.12116356748775	821.542369187872	14.2756564030094	10.1078375422188	10.1078375422188	9.54171389565819	5.74763506799871	5.74763506799871	4.2933827475109	4.2933827475109	2.97063168361719	2.97063168361719	1.96328400416002	1.96328400416002	-3.02	49975.197878808	12.036461185364	4.26976172139373	1.92682594986944	112.205934348265	14.6302057267348	11.3432675605167	11.4990236665678	0	5.68738627468356	0	10.1143182687656	0	0	0	0	30.331835342308	23.082409843085	4.92331104881767	19.5535167755524	16.6566306307906	0	0	0	0	0	52.5788877479968	0	22.8227225771392	0	5.68738627468356	11.4990236665678	0	15.1363658384991	0	10.1143182687656	0	46.8817204162846	0	22.2929432666785	0	96.74	4.92331104881767	20.327373058447	0	17.1864099412514	22.2929432666785	0	30.331835342308	12.1327341369232	0	0	4.41715093705335	5.56834467120181	0	10.2439305929494	30.0610052445884	1.06548259427228	-0.02293186928378	10.2508354329386	0	0	0	0	20	2	6	0	0	0	2	1	3	5	2	6	2	0	0	0	3	3.4192	71.634	5.3767507096021
CHEMBL1689497	O=[N+]([O-])c1cccc(COCNc2n[n+]([O-])c3ccccc3[n+]2[O-])c1	12.1733926124781	-0.491968092550253	12.1733926124781	0.032359499141189	0.176260709593339	343.299	330.195	343.091668516	128	0	0.462344690024504	-0.739362424606857	0.739362424606857	0.462344690024504	1.12	1.88	2.64	16.6284765429504	10.1916007337774	2.18720389513855	-2.09599194403767	2.13351720476963	-2.43946967177601	5.66841897072777	-0.671783175707686	1.64636038539244	933.329180383359	17.8111903089421	12.8631115502093	12.8631115502093	12.0585506480638	7.23150525670184	7.23150525670184	5.07622273246876	5.07622273246876	3.40698826466384	3.40698826466384	2.24370026889452	2.24370026889452	-3.53	512098.420183773	16.3320819550618	6.92689047775349	3.53115982410631	140.760314209487	15.1513690033546	0	12.2475174651157	5.09868180830104	11.2040869922998	5.94833928098649	10.1143182687656	10.0471962459126	0	0	24.2654682738464	11.6298185601586	23.0442121346449	11.5301930133306	19.235692573784	22.6691269909026	0	5.09868180830104	0	6.60688196451292	12.0476053515058	74.62321235771	0	0	14.8923071751726	11.6357255556701	0	0	16.7528096046182	11.343744918313	20.5288243183202	5.563451491697	48.5309365476929	0	11.0334014352325	0	131.17	4.92331104881767	20.5288243183202	0	36.006825702915	15.1389700628633	0	24.2654682738464	24.2654682738464	0	10.4154704123074	4.73686295380005	5.82851944555498	0	10.5811975441103	40.9385300415925	0.903387872044738	-0.201164598555471	12.2880559298208	0	-0.005192901234568	0	0.133333333333333	25	1	10	0	0	0	2	1	3	7	1	10	6	0	0	0	3	0.996	86.0381	5.51286162452281
CHEMBL4543060	O=[N+]([O-])c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	10.996681941295	-0.771144809775763	10.996681941295	0.003613000755857	0.659788962586942	304.218	296.154	304.044383976	112	0	0.299037239411817	-0.349704591226625	0.349704591226625	0.299037239411817	0.772727272727273	1.40909090909091	2	16.6363098730416	10.1891941993756	2.19490314281156	-2.06422352824179	2.315502804535	-1.98910472035534	5.72051661402669	-0.393181395497496	2.40543752382328	775.961839995441	16.2756564030094	10.8325824136104	10.8325824136104	10.3799178531097	5.82566658501878	5.82566658501878	4.14810970597643	4.14810970597643	2.72480975018048	2.72480975018048	1.74308386312551	1.74308386312551	-3.56	71166.9997661449	14.8409382038646	5.8276159447382	3.12039072810562	121.997286676668	5.31678860400633	5.68738627468356	0	0	17.0621588240507	0	30.3429548062967	0	0	0	6.06636706846161	12.1327341369232	23.8864874800684	20.8363002149146	14.769933146453	28.4369313734178	0	0	0	0	5.31678860400633	72.807524285528	0	0	5.31678860400633	28.4369313734178	0	0	14.769933146453	0	30.3429548062967	0	42.4645694792313	0	0	0	141.45	26.1447056958201	30.3429548062967	0	17.0621588240507	0	12.1327341369232	30.331835342308	0	0	5.31678860400633	0	0	0	30.2254115399859	34.9907652540661	-0.852949892920128	0	8.47010643220149	0	0	0	0	22	1	10	0	0	0	2	0	2	7	1	10	5	0	0	0	2	3.1548	76.1299	5.29499204066666
CHEMBL4436574	O=[N+]([O-])c1cccc(Nc2nc(SCc3ccc(C(F)(F)F)cc3)nc3ccccc23)c1	12.7417801731782	-4.37479000195474	12.7417801731782	0.050681625790302	0.152513669967186	456.449	441.329	456.08678138	162	0	0.415909844904249	-0.339372948350166	0.415909844904249	0.339372948350166	0.96875	1.71875	2.4375	32.1665553919983	10.1422085592892	2.29427341953238	-2.10962609566397	2.31407819015935	-2.03903879421391	7.97926154123711	-0.384379470054118	1.59156455686383	1280.40570380726	22.7169677028779	16.3355890883812	17.1520856693089	15.2918449013236	9.36656641963533	10.3521649792888	6.78773260158599	7.73023124244572	4.55162202407666	5.47006600028962	2.98690969414847	3.79386060733793	-3.66	15446837.3163994	21.567454083484	8.83319855177127	4.96931059507299	184.218990394298	5.31678860400633	5.81786277783503	5.15643648182071	0	5.68738627468356	6.17629851744348	10.1143182687656	9.96795704189442	13.1712451430245	0	42.0937202916992	35.895286834005	28.9591982328184	16.0034632581309	18.0945561918421	39.8574452086743	0	9.96795704189442	0	17.085588606011	5.31678860400633	94.0376260736989	0	0	5.31678860400633	30.3638804702266	0	11.7618849493911	14.8912680907121	11.9291521241903	10.1143182687656	11.126902983394	77.9528413033601	0	10.9029249320811	0	80.95	16.6630610579581	23.28556341179	0	5.68738627468356	33.4946913503993	17.518958351388	36.0273532232376	12.1327341369232	24.2654682738464	15.2847456459007	0	38.2253405195346	1.28278221319392	19.6290438335613	15.3268154872373	1.12680968492771	0.859466568167417	18.3411983619992	-4.37479000195474	0	0	0.090909090909091	32	1	6	0	0	0	3	1	4	6	1	10	6	0	0	0	4	6.5927	116.9221	4.86870220340238
CHEMBL576360	O=[N+]([O-])c1ccccc1C1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21	11.9898764644747	-0.321712962962963	11.9898764644747	0.117748488284203	0.227086856240164	403.437	386.301	403.120843404	148	0	0.273052579499697	-0.456681089565454	0.456681089565454	0.273052579499697	0.645161290322581	1.16129032258065	1.74193548387097	16.6284369304525	9.77753117667804	2.3502039668873	-2.30550499597266	2.52897280382782	-2.13977943486705	5.94908823660015	-0.385203880063459	1.78465389963884	1420.48525339773	20.9490185104468	16.4869130431152	16.4869130431152	15.2203466906123	10.1664468762832	10.1664468762832	7.74801965807108	7.74801965807108	6.10309172798383	6.10309172798383	4.79642846122067	4.79642846122067	-4.18	25536166.9383951	17.6591948582556	6.67366253580401	2.61700374724519	178.034552507969	4.73686295380005	11.4990236665678	0	0	5.68738627468356	0	10.1143182687656	0	0	0	78.8627718900009	33.6776309947824	28.674627589714	4.92331104881767	9.66017400261772	27.2322831325427	0	0	0	5.91790604616139	0	123.866545839242	0	11.4990236665678	4.73686295380005	5.68738627468356	11.4990236665678	0	4.92331104881767	0	10.1143182687656	22.6082605212524	97.0618730953858	0	21.5448968578592	0	52.37	0	10.1143182687656	0	16.5286033696626	5.563451491697	44.170823507821	0	12.1327341369232	60.6636706846161	24.2654682738464	4.73686295380005	6.3758737244898	0	11.6986104024943	16.2377580677333	2.72748204837491	1.1590873015873	31.3011884553204	0	0	0	0.037037037037037	31	0	4	0	1	1	5	0	5	3	0	4	2	0	0	0	6	7.1871	122.0114	4.08618614761628
CHEMBL241939	O=c1/c(=C/c2ccc(Cl)cc2)sc2ncnn12	11.8744228535035	-0.14125	11.8744228535035	0.14125	0.665908051208629	263.709	257.661	262.992010492	84	0	0.290576876314012	-0.265678901438821	0.290576876314012	0.265678901438821	1.29411764705882	2.05882352941176	2.76470588235294	35.49569151054	10.1974257747886	2.03980520032207	-1.90632866446607	2.09514759715051	-2.22963086770965	7.14523178714424	0.931958041973594	2.20252836858246	775.25434853539	11.8280626458167	8.50020345557458	10.0726289825208	8.23718344301788	4.83729031918021	6.03175137311717	3.42177133526179	4.86730603826326	2.28863962721832	3.51392089400445	1.48777998196002	2.49561665852024	-1.72	14683.6116565413	10.4349961419753	3.94067136676815	1.83249717815669	104.79489793062	0	6.32732007476454	0	4.96087292277203	5.55926689505201	0	4.79453718407182	4.98397852094721	9.61407970191666	0	35.0704599050905	23.7722057354541	5.02263331374133	4.53234567760917	0	33.9746187977732	0	14.5980582228639	0	0	0	56.0650229107823	0	0	10.0916125726612	0	0	22.9377257681672	14.5980582228639	0	0	5.563451491697	35.3873255326828	5.02263331374133	11.0368930296059	0	47.26	0	4.79453718407182	0	5.55926689505201	14.5158519141225	5.563451491697	22.1795038463149	18.2087542437571	12.1327341369232	10.0826603292482	11.6009398902325	1.91185120447356	7.11348723873796	16.4662959463621	4.5302827643403	0.785604686318972	0	7.29069979843789	3.179556139107	0	0	0	17	0	4	0	0	0	1	2	3	5	0	6	1	0	0	0	3	1.3521	67.371	4.92999983548585
CHEMBL277750	O=c1/c(=C/c2ccc(F)cc2)sc2ncnn12	12.7254266977044	-0.298938911984546	12.7254266977044	0.202013888888889	0.639846011449985	247.254	241.206	247.021561032	84	0	0.290576876365972	-0.265678901438717	0.290576876365972	0.265678901438717	1.29411764705882	2.05882352941176	2.76470588235294	32.1335031090332	10.1919764394954	2.04055041317583	-1.89761293828184	2.03761994075082	-2.2297287137091	7.14522337137719	0.62751078319742	2.20252836858246	775.25434853539	11.8280626458167	8.50020345557458	9.31670003650231	8.23718344301788	4.83729031918021	5.65378690010794	3.42177133526179	4.43087025779128	2.28863962721832	3.26194457866496	1.48777998196002	2.3696285008505	-2.08	14683.6116565413	10.0982606508727	3.74169330299977	1.71901655393378	98.6571671066649	0	12.1445409158104	0	4.96087292277203	5.55926689505201	0	4.79453718407182	9.37439356862203	9.61407970191666	0	23.469520014858	23.7722057354541	0	4.53234567760917	4.39041504767482	22.3736789075406	0	14.5980582228639	0	0	0	56.8596104380869	0	0	10.0916125726612	4.39041504767482	0	11.3367858779347	14.5980582228639	0	5.8172208410459	5.563451491697	35.3873255326828	0	11.0368930296059	0	47.26	0	9.18495223174664	0	11.3764877360979	9.4932186003812	5.563451491697	34.3122379832381	18.2087542437571	0	10.0826603292482	0	14.509901848876	1.25713978647014	16.3313851095994	3.81811056521374	0.569285241874528	-0.298938911984546	5.94039115646259	3.03939187015486	0	0	0	17	0	4	0	0	0	1	2	3	5	0	6	1	0	0	0	3	0.8378	62.319	4.26999999706464
CHEMBL185	O=c1[nH]cc(F)c(=O)[nH]1	11.9848148148148	-1.00115740740741	11.9848148148148	0.707037037037037	0.482564502908463	130.078	127.054	130.017855556	48	0	0.325347136187412	-0.311155702719277	0.325347136187412	0.311155702719277	1.44444444444444	2.11111111111111	2.55555555555556	19.1422199884039	10.6265607386344	1.93034822201139	-1.80664294839651	1.73535359561127	-2.22911676201565	4.8261932963302	0.596573209786083	3.52389771899402	312.833940956773	6.85337115112852	4.27181132312658	4.27181132312658	4.19837730275766	2.1745807961581	2.1745807961581	1.41986105572639	1.41986105572639	0.773964206584211	0.773964206584211	0.393361909704529	0.393361909704529	-1.39	104.200919306593	5.74140604467806	1.84797637247595	1.04217072810647	48.3592786844038	4.98397852094721	0	0	5.8172208410459	5.55926689505201	5.68974339820347	9.77851570501903	4.79453718407182	4.39041504767482	0	0	0	6.19684357161308	0	4.39041504767482	0	0	9.96795704189442	0	0	0	32.8521490740581	0	0	11.2490102932555	4.39041504767482	0	0	9.96795704189442	0	5.8172208410459	0	15.7859179397567	0	0	0	65.72	17.0662311343014	13.9794894158185	0	0	6.19684357161308	0	0	4.98397852094721	4.98397852094721	0	0	11.9848148148148	0	24.005	0	-1.70819444444444	-0.991111111111111	0	0.709490740740741	0	0	0	9	2	4	0	0	0	0	1	1	2	2	5	0	0	0	0	1	-0.7977	27.6414	4.81502480930174
CHEMBL44	O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12	12.3818211451247	-0.4079261148904	12.3818211451247	0.00775462962963	0.631832936118062	270.24	260.16	270.05282342	100	0	0.203750502864779	-0.507966244667516	0.507966244667516	0.203750502864779	0.9	1.6	2.3	16.3320883553746	10.0497279334929	2.13237322807053	-2.04635073274188	2.29342712672161	-2.04398727482685	5.87482287137521	0.45173374531019	2.31417864595331	846.507138680937	14.2756564030094	10.199589251755	10.199589251755	9.55855064806381	5.8295138221293	5.8295138221293	4.36340743672998	4.36340743672998	3.01985961752726	3.01985961752726	2.05850487839201	2.05850487839201	-2.95	39600.4153622951	12.1027621055242	4.30780229351139	1.85218391180812	112.519202037937	19.7367331215755	34.4809428515978	0	5.42879039190054	0	0	4.79453718407182	0	0	0	12.1327341369232	17.6961856286202	12.1327341369232	5.563451491697	19.7367331215755	10.969244356107	0	0	0	0	0	52.8846929823811	0	28.3754384832457	5.42879039190054	0	17.2485354998517	0	15.3195821845221	0	0	0	51.8730535275339	0	22.096147339501	0	90.9	5.42879039190054	20.1141193685939	0	33.7812313476557	5.563451491697	6.06636706846161	24.4622642010239	12.1327341369232	0	0	4.41715093705335	5.28742654006047	0	12.3818211451247	28.4150576478296	0.522113830099942	-0.433696080054305	8.40076142185269	1.25984882842026	0	0	0	20	3	5	0	0	0	2	1	3	5	3	5	1	0	0	0	3	2.5768	72.9144	4.1859522790044
CHEMBL3407729	O=c1c(/C=N/Nc2nc(N3CCOCC3)c3ccsc3n2)coc2ccc([N+](=O)[O-])cc12	12.696646410245	-0.564181074983579	12.696646410245	0.105563719497286	0.275181268062803	452.452	436.324	452.090288612	162	0	0.26994253456802	-0.463384667363064	0.463384667363064	0.26994253456802	1.21875	2.0625	2.875	32.1334526287217	10.1463520785485	2.17806836440928	-2.27904580183655	2.29217171968206	-2.36523377935913	7.16367596062732	-0.384327210252082	1.43394297312538	1408.89256832688	22.0787750224437	16.5554367293565	17.3719333102843	15.597356788324	9.66957021220761	10.5492230234625	6.93741188991482	7.83197800835323	4.97738481015943	5.78401101840329	3.4023146043804	4.16080661798031	-3.9	35042876.3792258	20.0278733707942	8.32163170919713	3.76344030156482	183.658379275756	14.0539236217039	22.4944423347369	0	11.377129672887	5.68738627468356	0	14.9088554528374	10.4097699180576	10.0853860466869	11.3367858779347	0	17.5127969073891	25.2222469487484	40.6875754780054	14.0773249396711	56.1908397811675	0	9.96795704189442	5.10140752573972	0	36.6289778688119	61.8097913763864	0	0	15.7544915198614	17.4535883335051	0	11.3367858779347	47.4091454110984	4.73686295380005	10.1143182687656	5.563451491697	50.2217896868163	0	21.1858649901924	0	135.99	10.3521014407182	14.9088554528374	0	22.2200821224876	19.1621032100123	29.1239962237455	42.0136506584939	0	11.4464298389275	25.395065695595	9.1540138908534	10.8407287690526	1.49605458809099	35.1553773657382	18.1014274782854	2.54246468108211	1.09100477259818	5.84889716418798	2.53239758828233	2.72498092601555	0	0.2	32	1	11	0	1	1	1	3	4	11	1	12	5	0	1	1	5	2.9885	120.8021	5.84771165561694
CHEMBL3407717	O=c1c(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)coc2ccc([N+](=O)[O-])cc12	12.6963571540467	-0.564316928141411	12.6963571540467	0.105274463298939	0.275181268062803	452.452	436.324	452.090288612	162	0	0.26994253456802	-0.463384667363064	0.463384667363064	0.26994253456802	1.25	2.09375	2.90625	32.1334465978733	10.146353316977	2.1802598187115	-2.27731771034893	2.30081016402966	-2.36477988458595	7.17308350015439	-0.384327211184965	1.43394297312538	1408.89256832688	22.0787750224437	16.5554367293565	17.3719333102843	15.597356788324	9.66957021220761	10.5492230234625	6.93294874718943	7.84906482502472	4.95813340889016	5.85771360521192	3.38385833336167	4.23146510657008	-3.9	35042876.3792258	20.0278733707942	8.32163170919713	3.76344030156482	183.658379275756	14.0539236217039	11.8461831372813	5.81786277783503	11.377129672887	5.68738627468356	0	14.9088554528374	10.4097699180576	10.0853860466869	11.3367858779347	0	17.5127969073891	25.2222469487484	45.517971897626	14.0773249396711	56.1908397811675	0	9.96795704189442	5.10140752573972	0	36.6289778688119	61.8097913763864	0	0	15.7544915198614	17.4535883335051	0	11.3367858779347	47.4091454110984	4.73686295380005	10.1143182687656	5.563451491697	50.2217896868163	0	21.1858649901924	0	135.99	10.3521014407182	14.9088554528374	0	28.1684214034741	13.2137639290258	29.1239962237455	30.6768647805592	11.3367858779347	11.4464298389275	25.395065695595	9.1540138908534	11.8256788779677	1.56784247750472	34.3378330328255	17.1385063305185	3.33235855103193	1.09535662445003	5.77303645287178	2.53120944790272	2.73151153826045	0	0.2	32	1	11	0	1	1	1	3	4	11	1	12	5	0	1	1	5	2.9885	120.8021	5.16115090926274
CHEMBL3814589	O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)coc2ccc(Br)cc12	12.7296562434253	-3.18542902116086	12.7296562434253	0.051555020724775	0.395571021689123	534.392	514.232	533.03685184	172	0	0.245224782842811	-0.463392278952648	0.463392278952648	0.245224782842811	1.21212121212121	2.03030303030303	2.84848484848485	79.9187313387538	10.1424699497871	2.28965629834167	-2.30844534316488	2.29305776695575	-2.38251448537608	9.10302795873104	0.122032135171547	1.45185732446756	1416.54796180062	23.0014247532541	17.4528074120462	19.8553005320886	15.8937799669876	10.325752789446	12.9401182640493	7.76817197403253	10.8679110234168	5.52513718032096	7.57302297242034	3.86980512860633	5.61511900141256	-2.83	35135390.0706977	21.9866068553752	8.84055008940872	4.63371285843671	197.265316928198	14.0539236217039	17.6640459151163	9.8372531364175	11.377129672887	0	0	4.79453718407182	18.8275669023865	10.0853860466869	0	15.9299438979493	18.1991012053848	29.5465054422806	47.577675423065	17.5718108751823	54.7172440288307	0	9.96795704189442	5.10140752573972	12.1736752296728	42.3818314755586	55.9791422710711	0	0	15.7544915198614	11.7662020588215	0	15.9299438979493	56.6564849533565	26.7477913198903	0	16.8208309782425	43.2480793637212	0	10.969244356107	0	126.99	9.8372531364175	13.2123341684008	0	28.4462883780776	60.7685849842645	4.47271951583241	12.4777635751744	18.1991012053848	4.89990973085048	36.4250998626939	9.1540138908534	36.1734071379543	3.3583747433572	23.7751239427711	4.57155915969706	4.64424051915661	0.792082670752266	5.20913122510035	3.02222479423997	2.30595149479862	-3.18542902116086	0.333333333333333	33	1	10	0	2	2	1	2	3	10	1	12	4	0	1	1	5	2.099	127.6595	4.18641901143181
CHEMBL3814922	O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)coc2ccc(Cl)cc12	12.69184760145	-3.19147840387691	12.69184760145	0.04461057628033	0.431894563734907	489.941	469.781	489.08736742	172	0	0.245224782842811	-0.463391827330384	0.463391827330384	0.245224782842811	1.21212121212121	2.03030303030303	2.84848484848485	35.4956924533135	10.142465114609	2.28966268590486	-2.30844530770194	2.2929931707221	-2.38251447739179	7.90209424042861	0.122032132371526	1.45185732446756	1416.54796180062	23.0014247532541	17.4528074120462	19.0252329389924	15.8937799669876	10.325752789446	12.5250844675012	7.76817197403253	10.3886712750971	5.52513718032096	7.31486843649104	3.86980512860633	5.42613676490795	-3.02	35135390.0706977	21.8062828842642	8.72959587687446	4.5647810489924	193.701035549438	14.0539236217039	17.6640459151163	9.8372531364175	11.377129672887	0	0	4.79453718407182	18.8275669023865	10.0853860466869	0	11.6009398902325	18.1991012053848	30.0964192401895	47.577675423065	17.5718108751823	50.3882400211139	0	9.96795704189442	5.10140752573972	12.1736752296728	42.3818314755586	56.52905606898	0	0	15.7544915198614	11.7662020588215	0	11.6009398902325	56.6564849533565	26.7477913198903	0	16.8208309782425	38.7753598478888	5.02263331374133	10.969244356107	0	126.99	9.8372531364175	13.2123341684008	0	28.4462883780776	65.7912182980058	0	12.4777635751744	18.1991012053848	4.89990973085048	20.4951559647445	20.7549537810859	35.346842893958	5.98936454817095	23.7067636845799	4.89774965755137	4.46323307502061	0.755130510258439	4.82159264485344	2.95861532678435	2.27996384047763	-3.19147840387691	0.333333333333333	33	1	10	0	2	2	1	2	3	10	1	12	4	0	1	1	5	1.9899	124.9695	4.32882715728492
CHEMBL3814069	O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc(Cl)cc12	12.6854818607093	-0.202139008444924	12.6854818607093	0.202139008444924	0.470866429707123	457.943	437.783	457.09753818	160	0	0.245224710228991	-0.463391827330384	0.463391827330384	0.245224710228991	1.25806451612903	2.12903225806452	3	35.4956922806797	10.1425504125033	2.22946190048464	-2.30810180275621	2.31468301083227	-2.37607819868041	7.9810322199403	0.122033937362865	1.4229251433535	1209.57485320033	21.2085315344407	16.6363108311185	18.2087363580647	15.1866731858011	9.99241945611271	11.5250844675012	7.22872607149752	8.77033356749204	5.24061938345654	6.46131504589777	3.66862066507524	4.82258337431468	-2.62	19298478.5786319	20.2920344000235	8.85771163500944	4.25514863258026	187.198747193017	14.0539236217039	17.6640459151163	0	11.377129672887	0	0	4.79453718407182	10.4097699180576	21.847270996078	0	11.6009398902325	30.3727764350576	29.4284512240103	36.0719682095714	9.1540138908534	52.3128718340875	0	9.96795704189442	5.10140752573972	12.1736752296728	42.3818314755586	56.52905606898	0	0	15.7544915198614	11.7662020588215	0	23.3628248396236	48.2386879690275	16.9105381834729	0	16.8208309782425	38.7753598478888	5.02263331374133	10.969244356107	0	92.85	0	4.79453718407182	0	5.42879039190054	40.7174323715577	42.5278324209282	18.0412150668714	18.1991012053848	11.7618849493911	20.4110871746478	25.7389323020331	11.0067986719852	7.9055746819158	24.3126201660614	5.08167333971051	5.71382403223744	3.30284073323652	4.9419449895224	3.6948152893732	2.98435254040205	0	0.333333333333333	31	1	8	0	2	2	1	2	3	9	1	10	4	0	1	1	5	3.3083	123.6407	4.49214412830417
CHEMBL3814066	O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc(F)cc12	13.4945917021362	-0.496964382153256	13.4945917021362	0.167670774899796	0.48813986366391	441.488	421.328	441.12708872	160	0	0.245224710228991	-0.46339000047856	0.46339000047856	0.245224710228991	1.25806451612903	2.12903225806452	3	32.1664927364365	10.1425295332759	2.22951410280755	-2.30810167639448	2.31441720685668	-2.37607828484338	7.98103059291357	0.122033860980857	1.4229251433535	1209.57485320033	21.2085315344407	16.6363108311185	17.4528074120462	15.1866731858011	9.99241945611271	11.147119994492	7.22872607149752	8.33389778702006	5.24061938345654	6.22621794311003	3.66862066507524	4.65048035036181	-2.98	19298478.5786319	19.9524469676783	8.63787073284653	4.1269443797876	181.061016369061	14.0539236217039	23.4812667561622	0	11.377129672887	0	0	4.79453718407182	14.8001849657324	21.847270996078	0	0	30.3727764350576	24.4058179102689	36.0719682095714	13.5444289385282	40.711931943855	0	9.96795704189442	5.10140752573972	12.1736752296728	42.3818314755586	57.3236435962846	0	0	15.7544915198614	16.1566171064963	0	11.7618849493911	48.2386879690275	16.9105381834729	5.8172208410459	16.8208309782425	38.7753598478888	0	10.969244356107	0	92.85	5.8172208410459	9.18495223174664	0	16.3784660980623	24.7451233516546	48.5941994893898	30.1739492037946	0	11.7618849493911	20.4110871746478	14.1379924118006	24.3781747105411	1.8804308127572	24.1173051426577	4.3025960551971	5.19665990613456	2.70029874967233	3.83469190310265	3.51307395378571	2.91010209948494	0	0.333333333333333	31	1	8	0	2	2	1	2	3	9	1	10	4	0	1	1	5	2.794	118.5887	4.0762380391713
CHEMBL3814573	O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc([N+](=O)[O-])cc12	12.7441238360179	-0.556365906838741	12.7441238360179	0.116004108233129	0.337867973888049	468.495	448.335	468.12158874	170	0	0.26994253456802	-0.463384667363064	0.463384667363064	0.26994253456802	1.27272727272727	2.12121212121212	2.93939393939394	32.1664928749203	10.1422576076452	2.23039505701255	-2.30810151961743	2.3149507269688	-2.37607825171854	7.98103215941941	-0.384327247870614	1.42298641635427	1304.280241194	22.7858818036303	17.5220565345369	18.3385531154647	16.097356788324	10.3921923890282	11.5468929274074	7.52581685609373	8.63098857161627	5.47297466442735	6.45857322408083	3.79794936477508	4.77980905006165	-3.51	47366294.6379917	21.3417179468502	9.15666995565522	4.38912055370874	191.548456688635	14.0539236217039	17.6640459151163	0	11.377129672887	5.68738627468356	0	14.9088554528374	10.4097699180576	21.847270996078	0	0	18.2400422981344	36.5385520471922	40.9952792583891	14.0773249396711	46.3993182185386	0	9.96795704189442	5.10140752573972	12.1736752296728	42.3818314755586	61.6207410240043	0	0	15.7544915198614	17.4535883335051	0	11.7618849493911	53.1619990178452	16.9105381834729	10.1143182687656	16.8208309782425	38.7753598478888	0	10.969244356107	0	135.99	10.3521014407182	14.9088554528374	0	22.2200821224876	19.1621032100123	48.0912839126252	30.6768647805592	0	11.7618849493911	25.395065695595	9.1540138908534	10.9066085789273	1.86673289609053	34.724848862989	15.2706119239105	4.79460289784473	3.11110586972926	3.89302523643598	3.42485242256967	2.84094464483641	0	0.333333333333333	33	1	11	0	2	2	1	2	3	11	1	12	5	0	1	1	5	2.5631	125.2851	4.45717457304082
CHEMBL210411	O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12	12.0535029289494	-0.559256424792139	12.0535029289494	0.049387860082304	0.700091545915688	254.241	244.161	254.0579088	94	0	0.234667998110311	-0.507936983873144	0.507936983873144	0.234667998110311	0.947368421052632	1.68421052631579	2.42105263157895	16.3570340964309	10.1036607238589	2.14631876738813	-2.05425035662653	2.30074767342968	-2.01830436319591	5.82404597738811	0.448091094121117	2.37153631035369	803.48367682661	13.4054129150063	9.82972592544465	9.82972592544465	9.16470379794645	5.7083035054313	5.7083035054313	4.15540492636476	4.15540492636476	2.88592242331268	2.88592242331268	1.95855409193168	1.95855409193168	-2.75	29613.3138214515	11.3466410208294	4.17029290463766	1.82994788329275	107.724968285741	14.6302057267348	11.3325319749261	5.76024741887444	11.1783022251844	0	0	4.79453718407182	0	0	0	30.331835342308	18.1991012053848	5.563451491697	5.3862242144648	14.6302057267348	10.969244356107	0	0	0	0	0	58.7542641236652	0	22.8227225771392	5.42879039190054	0	11.4990236665678	0	10.2130547896814	0	0	0	57.742624668818	0	22.2929432666785	0	70.67	11.1783022251844	15.0075919737532	0	16.8959834666231	11.1464716333392	0	18.1991012053848	24.2654682738464	6.06636706846161	0	4.41715093705335	5.55333333333333	0	12.0535029289494	19.4719092621744	0.377343631897204	-0.375230641639371	13.0858081519517	0	0	0	0	19	2	4	0	0	0	2	1	3	4	2	4	1	0	0	0	3	2.8712	71.2496	4.30102999566398
CHEMBL1922144	O=c1c2cc3c(cc2c2cc(O)cc4c2n1CC4)OCO3	12.695688303099	-0.013666855631141	12.695688303099	0.013666855631141	0.641326154508045	281.267	270.179	281.068807832	104	0	0.258582271832902	-0.507930562318059	0.507930562318059	0.258582271832902	1	1.76190476190476	2.57142857142857	16.6967395047632	10.0253812097152	2.22659487495297	-2.09535729409258	2.39340491435547	-2.17781973989117	6.08223896378963	0.173737648446254	2.08158970717517	1002.97655613805	14.1374637225752	11.0498934827097	11.0498934827097	10.2203466906123	6.83972533150397	6.83972533150397	5.45890476702897	5.45890476702897	4.32675564249857	4.32675564249857	3.42667936478847	3.42667936478847	-2.69	174350.43877599	11.0225820289105	3.492629292831	1.27960637357682	118.490361997894	19.1473529502322	5.74951183328391	11.4990236665678	6.79294230609983	5.55926689505201	0	4.79453718407182	0	0	0	0	36.2497413884695	17.3172048348422	10.9029249320811	14.5802533024408	21.6753733610106	0	4.56709964779136	0	12.9655780288386	6.79294230609983	40.1827238446673	0	17.2485354998517	15.0329928026521	0	17.2485354998517	0	16.4665693487319	12.9655780288386	0	5.563451491697	29.0600054579183	0	21.6753733610106	0	60.69	0	9.90106457891253	0	18.1017210344357	23.4300042869452	28.2734222611689	0	22.7662008531762	6.06636706846161	0	9.4737259076001	12.5585755228017	0	12.695688303099	12.2313930618544	1.92228883219955	1.47109174225246	7.02775187389771	0.767039871504157	0.82617079239103	0	0.1875	21	1	5	0	2	2	2	1	3	5	1	5	0	0	0	0	5	2.1451	77.2058	4.31875876262441
CHEMBL481446	O=c1c2cc3c(cc2c2cccc4c2n1CC4)OCO3	12.6732605820106	0.06550925925926	12.6732605820106	0.06550925925926	0.586099246445999	265.268	254.18	265.073893212	98	0	0.258582219662751	-0.453571612967702	0.453571612967702	0.258582219662751	1	1.8	2.65	16.6967231352399	10.0317296376875	2.21640539310989	-2.087799798151	2.38154342885438	-2.17766491233727	6.07644667346931	0.173738472882854	2.08696345446311	955.481676697094	13.2672202345721	10.6800301563993	10.6800301563993	9.82649984049492	6.70543493123104	6.70543493123104	5.27114749908354	5.27114749908354	4.27272232732388	4.27272232732388	3.36345358117341	3.36345358117341	-2.49	125272.353883742	10.3157182489586	3.33488413984885	1.0989913106884	113.696128245698	14.0408255553915	0	11.4990236665678	6.79294230609983	5.55926689505201	0	4.79453718407182	0	0	0	18.1991012053848	24.1170072515462	17.3172048348422	10.9029249320811	9.4737259076001	21.6753733610106	0	4.56709964779136	0	12.9655780288386	6.79294230609983	46.2490909131289	0	11.4990236665678	15.0329928026521	0	11.4990236665678	0	11.3600419538912	12.9655780288386	0	5.563451491697	35.1263725263799	0	21.6753733610106	0	40.46	0	4.79453718407182	0	12.3522092011518	11.1357360477487	35.0042390086683	5.563451491697	0	16.6998337847146	18.1991012053848	9.4737259076001	12.7142689436886	0	12.6732605820106	2.78050925925926	2.38776124338624	1.38564956538171	9.97749252015621	0.926206538170824	0.988184681279919	0	0.1875	20	0	4	0	2	2	2	1	3	4	0	4	0	0	0	0	5	2.4395	75.541	4.42021640338319
CHEMBL3627766	O=c1c2ccc(Cl)cc2sc2c(N3CCC(CCCC4CCNCC4)CC3)nc3ccccc3c12	13.6623681786187	0.081541984424865	13.6623681786187	0.081541984424865	0.234025740973175	506.115000000001	473.859	505.195461324	182	0	0.196194490915747	-0.355389936895412	0.355389936895412	0.196194490915747	0.971428571428571	1.71428571428571	2.51428571428571	35.4956924672755	9.86977858059594	2.24238471251042	-2.33544908406893	2.37735195082313	-2.34208762952492	7.24826858549569	0.312946852579171	1.27878348695509	1420.66670340295	23.777445635193	20.0632152606955	21.6356407876417	17.1698364333955	13.076611262356	14.2710723162929	10.2830541453758	11.771688767171	8.05479497158278	9.43839208649465	6.02979353467426	7.5138385443725	-2.21	172257986.835012	23.2043115941141	10.039389520611	4.66212583524214	214.853964886827	10.2166983348568	5.81786277783503	5.42879039190054	0	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	49.0625059643954	74.8740796696984	33.5845144709652	15.6028448485502	0	59.8308017399511	0	10.3007671249535	11.8358120923228	44.9457513604821	31.0789353545008	57.710530368945	0	0	15.6454887267574	5.81786277783503	0	22.9377257681672	31.1630041445975	0	11.8358120923228	44.9457513604821	47.2591066633031	5.02263331374133	31.0752131939488	0	45.23	0	4.79453718407182	0	5.42879039190054	5.02263331374133	61.8184008759318	58.0352641723072	11.3367858779347	42.4645694792313	10.2166983348568	16.5849184111797	1.92495779635407	7.93983405775755	21.18770363422	6.61803612599573	0.98127229761541	2.69861209659286	13.6428489687423	9.20856384008187	4.4092822937513	0	0.448275862068966	35	1	4	0	2	2	2	2	4	5	1	6	5	0	2	2	6	7.00260000000001	150.2937	5.19654288435159
CHEMBL3627765	O=c1c2ccc(Cl)cc2sc2c(N3CCC(N4CCCCC4)CC3)nc3ccccc3c12	13.6174415123553	0.077286451490095	13.6174415123553	0.077286451490095	0.266766797538889	464.034	437.826	463.148511132	164	0	0.196194490915844	-0.355290205439672	0.355290205439672	0.196194490915844	0.9375	1.71875	2.53125	35.4956923148007	9.99422800822292	2.27565616771726	-2.40359902417621	2.37147416976134	-2.46535849170033	7.24826421235467	0.141001223995777	1.47098232716269	1370.63662221567	21.6561252916334	18.0188650246328	19.5912905515789	15.6866731858011	11.6271657410948	12.8216267950317	9.04320185179921	10.5318364735944	7.12832779463384	8.5119249095457	5.45709234995378	6.94113735965201	-2.21	41131964.3517235	20.4006955864865	8.2894732876592	3.47224339024987	195.969110030233	9.79981946170096	5.81786277783503	5.42879039190054	0	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	36.2208627185433	63.0382675773756	39.6263553001131	15.6028448485502	0	59.8308017399511	0	9.88388825179769	0	38.145948943778	31.0789353545008	57.710530368945	0	0	10.328700122751	5.81786277783503	0	22.9377257681672	42.104754704596	0	0	32.1041081146301	47.2591066633031	5.02263331374133	31.0752131939488	0	36.44	0	4.79453718407182	0	5.42879039190054	11.0644741428893	62.8242320294611	32.3519776806032	17.4031529463964	36.3982024107697	9.79981946170096	16.5849184111797	1.91335462567335	7.91403721500457	23.8026391715383	3.12433618165699	0.971515633325398	0.958120065927606	14.2805112759843	6.35634531678782	4.45691829187947	0	0.384615384615385	32	0	4	0	2	2	2	2	4	5	0	6	2	0	2	2	6	6.07100000000001	136.571	4.84893674664625
CHEMBL3627763	O=c1c2ccc(Cl)cc2sc2c(N3CCC(O)CC3)nc3ccccc3c12	13.3775991538591	-0.25800903151282	13.3775991538591	0.020658173763332	0.377776396886103	396.899	379.763	396.069926464	136	0	0.196194490915919	-0.39299066163086	0.39299066163086	0.196194490915919	1.11111111111111	1.88888888888889	2.7037037037037	35.49569206005	10.0627966998633	2.22629609264143	-2.30943012617246	2.36604504267003	-2.3603531554074	7.24825391409969	0.145117653501926	1.89991276655844	1245.82548004947	18.543241116511	14.4833311187	16.0557566456462	13.1141935407296	8.99471020906112	10.1891712629981	6.94657291509934	8.43520753689456	5.22127559335868	6.60487270827054	3.80842773110692	5.29247274080515	-2.21	2352961.80888079	16.9270813381832	6.44366868309643	2.77589924156659	164.184630693771	10.0064371256912	5.81786277783503	5.42879039190054	0	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	29.8000410956173	37.1071115196985	33.5845144709652	21.7068112362985	5.10652739484071	59.8308017399511	0	4.98397852094721	0	18.9456096336003	17.9894225426756	57.710530368945	0	0	10.328700122751	5.81786277783503	0	22.9377257681672	29.2839851153614	0	0	12.841643245852	47.2591066633031	5.02263331374133	31.0752131939488	0	53.43	0	9.90106457891253	0	11.5327567796488	23.2505007740581	44.5963645691442	0	17.4031529463964	36.3982024107697	4.89990973085048	16.5849184111797	1.76410346854791	7.73695784453886	20.471166803141	12.7778817592107	0.843561385459534	0.832940287226002	13.2194753297537	1.16720602055739	1.46448487934268	0	0.238095238095238	27	1	4	0	1	1	2	2	4	5	1	6	1	0	1	1	5	4.5774	113.3658	5.01999662841625
CHEMBL3627832	O=c1c2ccc(Cl)cc2sc2c(N3CCNCC3)nc3ccccc3c12	13.353195861678	0.055926949483497	13.353195861678	0.055926949483497	0.399223180773434	381.888	365.76	381.070260812	130	0	0.196194490967911	-0.352859280636873	0.352859280636873	0.196194490967911	1.07692307692308	1.88461538461538	2.73076923076923	35.4956920035946	10.0878425097275	2.19812144882098	-2.29055820690461	2.35851220112718	-2.43547939485706	7.24825316195382	0.586776386385172	1.95780583559627	1214.50756984369	17.6729976285079	13.9587672540104	15.5311927809566	12.7203466906123	8.62712151957278	9.82158257350973	6.46539913964479	7.95403376144001	4.87378971174375	6.25738682665561	3.60740345831973	5.09144846801796	-2.21	1662143.97212957	15.9994848255972	6.19603758316875	2.46677659120377	158.575317010787	10.2166983348568	5.81786277783503	5.42879039190054	0	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	29.8000410956173	24.2654682738464	46.6740272827903	15.6028448485502	0	59.8308017399511	0	10.3007671249535	0	0	31.0789353545008	57.710530368945	0	0	15.6454887267574	5.81786277783503	0	22.9377257681672	31.1630041445975	0	0	0	47.2591066633031	5.02263331374133	31.0752131939488	0	45.23	0	4.79453718407182	0	5.42879039190054	5.02263331374133	63.0721015954342	0	17.4031529463964	36.3982024107697	10.2166983348568	16.5849184111797	1.85540021101033	7.78172789806839	20.5626639266818	6.41733483199167	0.922728970703508	0.906643990929706	13.3883372762388	0	3.6096073388203	0	0.2	26	1	4	0	1	1	2	2	4	5	1	6	1	0	1	1	5	4.0259	110.9947	5.54668165995296
CHEMBL3627829	O=c1c2ccc(Cl)cc2sc2c(O)nc3ccccc3c12	12.790164399093	-0.117893046107332	12.790164399093	0.107114197530864	0.388310129580256	313.765	305.701	312.996427176	102	0	0.229523509109029	-0.492236436456493	0.492236436456493	0.229523509109029	1.0952380952381	1.9047619047619	2.76190476190476	35.4956917438167	10.0974160239804	2.13818765455816	-2.05956060310891	2.34433177592291	-2.02108102075093	7.24586605571211	0.463190527243385	2.36439256917394	1088.18146062923	14.5601134533856	10.6303401292643	12.2027656562104	10.1478670455408	6.28755920635256	7.48202026028951	4.72835098037801	6.21698560217324	3.45725972038795	4.84085683529981	2.51644815361827	3.87139371844292	-2.17	94309.7002503668	12.5616166294792	4.41281356531401	1.79941525730933	127.605917605114	5.10652739484071	4.6999199164691	5.42879039190054	5.87998833643537	0	0	4.79453718407182	4.98397852094721	0	11.3367858779347	29.8000410956173	24.2654682738464	20.49500165914	10.9029249320811	5.10652739484071	54.0129389621161	0	4.98397852094721	0	0	0	57.710530368945	0	5.87998833643537	5.42879039190054	0	5.87998833643537	22.9377257681672	10.0905059157879	0	0	0	47.2591066633031	5.02263331374133	31.0752131939488	0	50.19	0	9.90106457891253	0	11.3087787283359	26.0117023767563	10.0861441309339	11.3367858779347	24.2654682738464	18.1991012053848	4.98397852094721	11.6009398902325	1.23689610103301	7.30763908569073	16.958408446712	12.580162404468	0.504102033817643	-0.117893046107332	12.4751294188304	0	0	0	0	21	1	3	0	0	0	2	2	4	4	1	5	0	0	0	0	4	4.3219	87.5768	4.99567862621736
CHEMBL1782695	O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccccc1Cl	12.8852128999748	-0.277496693121693	12.8852128999748	0.277496693121693	0.520870818866001	349.777	337.681	349.061804304	122	0	0.281960315798709	-0.461018764168688	0.461018764168688	0.281960315798709	1.04	1.84	2.64	35.4956918430111	10.2119974505505	2.1369858683368	-2.06906352205653	2.19389312724649	-2.19813704710513	6.32582212467909	0.570641129311861	1.95169762698324	1131.08553041553	17.2254038713152	12.9643050707123	13.7202340167308	12.2371834430179	7.58427634234662	7.96224081535584	5.31289908196948	5.72009920871008	3.71287966935819	4.05708571726392	2.49583554138799	2.68036392061562	-3.18	1046512.94268287	15.3536855658891	6.37436404056388	2.85529274560723	147.366041723343	4.41715093705335	0	5.76024741887444	5.82440449799993	5.55926689505201	0	4.79453718407182	4.98397852094721	9.77750996663513	0	41.9327752325406	30.331835342308	10.5860848054383	23.3806885072554	4.41715093705335	28.7184654018489	0	9.66008096184262	5.10140752573972	0	0	87.8667225648173	0	11.5846519168744	5.55926689505201	0	0	11.6009398902325	15.8746815413779	0	0	5.563451491697	81.2399293271201	5.02263331374133	22.4875768489554	0	60.39	0	4.79453718407182	0	5.55926689505201	33.0736616543937	0	17.1538660160698	36.3982024107697	24.2654682738464	10.0853860466869	16.0180908272859	6.64440891737354	6.15188436507821	17.4208720710506	5.34449213172924	1.01205302903054	0.788115971697322	17.8550139755338	3.06093731628454	0	0	0	25	0	5	0	0	0	2	2	4	5	0	6	3	0	0	0	4	4.1921	98.149	5.08460016478773
CHEMBL4468167	O=c1c2nncn2c2cnc(Nc3ccc(N4CCCC4)cc3)nc2n1C1CCCC1	13.1776774822038	-0.142114738875617	13.1776774822038	0.13814323398961	0.54552676273938	416.489	392.297	416.207307388	158	0	0.297572913054048	-0.371533351967037	0.371533351967037	0.297572913054048	0.967741935483871	1.74193548387097	2.51612903225806	16.141507825639	10.2162356553362	2.2373618003652	-2.18142353231064	2.30672015565254	-2.2677948067195	5.74967927854586	0.515465360739957	1.3950309976556	1297.08792548559	20.7858818036303	17.2370495927833	17.2370495927833	15.2759895832781	11.0083753365725	11.0083753365725	8.40646986368309	8.40646986368309	6.48008483448502	6.48008483448502	4.8961883684881	4.8961883684881	-3.49	38486517.654232	18.292628178387	7.33108231185005	3.1143168402341	178.309021888607	10.2166983348568	11.8440207923808	5.64717722076773	11.5955165017542	5.55926689505201	0	13.762331438125	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	49.9487547655505	30.5061261903402	6.19684357161308	0	34.1341669895053	0	29.1331149125496	0	44.566770566704	23.306211146682	47.1434359993479	0	0	15.7759652299088	17.3231118303536	0	0	42.2226277243748	0	0	44.566770566704	41.5841691042959	0	16.8110551591517	0	93.24	0	4.79453718407182	0	11.6011077242	17.242693722522	49.976886295829	18.5290295205356	21.4919579004308	12.1327341369232	37.5307746093293	4.98397852094721	3.47958180733849	0	24.8456276344147	11.2677898884954	3.69864124009513	0.472216605778114	8.49548157132434	9.99694389295795	2.24371735959586	0	0.409090909090909	31	1	9	1	1	2	1	3	4	9	1	9	4	1	1	2	6	3.2931	119.0197	4.94807608395389
CHEMBL4435071	O=c1c2nncn2c2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2n1C1CCCC1	13.2435016410476	-0.157417869727631	13.2435016410476	0.117202455513186	0.430510558569478	475.557	446.325	475.244421168	182	0	0.297572913054048	-0.39504454819934	0.39504454819934	0.297572913054048	1.02857142857143	1.8	2.54285714285714	16.2514517432415	10.196596545086	2.23900317032134	-2.35388768133788	2.306211931975	-2.4672341955091	5.74973682411852	0.188537181026016	1.2667175967106	1384.15702626618	23.777445635193	19.5456903461563	19.5456903461563	17.2078412358562	12.2732864006399	12.2732864006399	9.2646106667464	9.2646106667464	7.1625403665187	7.1625403665187	5.29195651155393	5.29195651155393	-3.57	243097182.815051	21.9295612762404	9.2323471915323	4.1023919680554	201.5929735398	15.3232257296975	11.8440207923808	5.64717722076773	11.5955165017542	5.55926689505201	0	18.6622411689755	4.98397852094721	4.98397852094721	10.1973636166021	12.841643245852	37.1071115196985	50.140395408078	12.803725536126	5.10652739484071	34.1341669895053	0	34.0330246434001	0	31.725127320852	49.5473623289326	47.1434359993479	0	0	15.7759652299088	17.3231118303536	0	0	78.4702160323166	0	0	31.725127320852	41.5841691042959	0	16.8110551591517	0	116.71	0	4.79453718407182	0	18.2079896887129	17.242693722522	69.6111555135667	12.0147063494481	15.1646378256662	12.1327341369232	42.4306843401798	10.0905059157879	3.45906456674128	0	27.1682361198947	20.4147660240052	3.52235655324483	0.445777064679482	8.3597792030268	7.40040953204892	4.72961093635884	0	0.458333333333333	35	2	11	1	1	2	1	3	4	11	2	11	6	1	1	2	6	1.8072	133.3115	4.71851211205992
CHEMBL98350	O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12	12.5078113977072	-0.008775037792895	12.5078113977072	0.008775037792895	0.728378895008173	307.349	290.213	307.120843404	116	0	0.199677195728281	-0.439618631659401	0.439618631659401	0.199677195728281	0.91304347826087	1.69565217391304	2.47826086956522	16.4787172339232	10.0280805580644	2.16538412599255	-2.26881166452644	2.29471350512061	-2.36138420895373	5.92031421509857	0.120525311460585	1.91004025843197	880.005355642839	15.6480536021256	12.6965380143444	12.6965380143444	11.3264998404949	7.77783584223795	7.77783584223795	5.59659191424515	5.59659191424515	4.14924454923813	4.14924454923813	2.9495432212089	2.9495432212089	-2.59	352914.19926629	14.0310847582451	5.893593272737	2.61747876470259	133.463816985117	14.0539236217039	5.58302014164224	11.3129725937616	0	0	0	4.79453718407182	0	0	0	42.4645694792313	11.6298185601586	24.7193313719838	18.5999881434906	9.1540138908534	16.853426557968	0	0	0	0	31.2031864717015	64.8206311921269	0	11.126902983394	10.328700122751	5.88418220186101	0	0	26.303276740851	4.73686295380005	0	0	63.8089917372797	0	22.096147339501	0	42.68	0	4.79453718407182	0	5.42879039190054	30.0671904869939	24.2164157952191	0	6.06636706846161	48.5309365476929	4.89990973085048	9.1540138908534	11.5085290323787	0	14.5694317680776	0.614224537037037	2.61935345280087	0.619612150415722	17.2830747213945	0	2.78577433789555	0	0.210526315789474	23	0	4	0	1	1	2	1	3	4	0	4	2	0	1	1	4	3.2966	90.952	4.21218543293698
CHEMBL4172096	O=c1cc(OCCCn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)c2ccccc2o1	11.813884653315	-0.433432880329452	11.813884653315	0.423537900084834	0.121573616304092	548.628	524.436	548.163059628	198	0	0.339454463206459	-0.492472744056343	0.492472744056343	0.339454463206459	0.825	1.55	2.35	32.1665559399729	10.0489490756582	2.14240552544702	-2.08760994925852	2.29989186728362	-2.06767354363313	7.97910276570605	0.298700668600737	1.0771426754523	1790.70746798816	27.1498428343092	21.3823061666354	22.1988027475631	19.7254793260613	12.7587279084764	13.7443264681299	8.91312967749646	9.85562831835619	6.0981260298081	6.96936534940321	4.22235674158775	4.88600653972008	-4.83	2696479304.61918	25.4482933548104	11.9159061512096	5.91670180844659	233.426939629556	9.1540138908534	22.7203879646231	0	5.15643648182071	0	5.62558631907799	4.68180293514519	9.77851570501903	0	15.2960454249031	89.7716748665853	12.1327341369232	36.0421781905924	23.7534012422878	9.1540138908534	22.7311293054981	0	30.1752119766504	0	23.8748681174061	6.60688196451292	113.306401096536	0	28.2642708063748	10.362449272878	0	5.74951183328391	11.7618849493911	36.7820939411633	12.2976100126594	0	12.1147496177745	111.560474201483	0	33.484003329198	0	108.82	5.62558631907799	4.79453718407182	0	0	41.8142820568452	33.5949111824042	17.8282520178527	10.7481700036068	85.059615461614	20.509430520558	14.1379924118006	12.8734355160731	1.46391567857876	16.6612137245853	18.7701334530939	4.37004445167201	1.07627212242158	28.6378826998139	2.59953327702225	1.04756907673919	0	0.133333333333333	40	0	9	0	0	0	3	3	6	10	0	10	10	0	0	0	6	5.66490000000001	152.878	4.23829763245859
CHEMBL3322095	O=c1ccc2cc(OCc3cc(-c4ccccc4)no3)ccc2o1	11.1811048642496	-0.369194735304563	11.1811048642496	0.265994268077601	0.531378535110646	319.316	306.212	319.084457896	118	0	0.335690368999634	-0.485523312410487	0.485523312410487	0.335690368999634	0.958333333333333	1.83333333333333	2.70833333333333	16.510232638878	10.1429819082661	2.07274475490904	-2.03958356792466	2.22127330676242	-1.95858478987033	5.77386886271751	0.249570381360403	1.49867454448167	1033.86771033231	16.3551603833121	12.6381664996278	12.6381664996278	11.7759895832781	7.45578158088091	7.45578158088091	5.28722894402847	5.28722894402847	3.60037833862027	3.60037833862027	2.42016455002912	2.42016455002912	-3.34	655969.859885266	14.2648714923804	6.0419700623727	2.91780054064255	136.637415882109	13.6771088278267	23.6333419342875	5.76024741887444	0	0	5.62558631907799	0	4.79453718407182	0	0	35.4884985994335	24.2654682738464	23.082409843085	0	13.6771088278267	10.969244356107	0	5.15666325712545	0	6.60688196451292	0	82.910408675102	0	17.0068913198294	10.362449272878	0	5.74951183328391	0	5.15666325712545	6.60688196451292	0	5.76024741887444	80.4648208111762	0	22.2266238426525	0	65.47	0	4.79453718407182	0	12.2324682835909	17.0927793938006	16.6436037010103	6.06636706846161	18.1991012053848	42.4645694792313	5.15666325712545	13.6771088278267	16.1273182665191	0	11.1811048642496	4.85422505087639	1.92580497009589	1.29403121588142	20.0181880309667	0	0.265994268077601	0	0.052631578947369	24	0	5	0	0	0	2	2	4	5	0	5	4	0	0	0	4	4.027	88.755	4.27408836770495
CHEMBL3322094	O=c1ccc2cc(OCc3cc(-c4ccccc4Cl)no3)ccc2o1	11.1956450506945	-0.37969400404559	11.1956450506945	0.22196554547745	0.498232288937387	353.761	341.665	353.045485544	124	0	0.335690368999634	-0.485523312377986	0.485523312377986	0.335690368999634	1.04	1.92	2.8	35.4956918621628	10.1384600468518	2.09978514026497	-2.04007597674449	2.27285954913869	-1.9586604567368	6.32752043174821	0.249570803451283	1.5115472578372	1099.73352987641	17.2254038713152	12.9387807034474	13.6947096494659	12.1866731858011	7.56143048405219	7.93939495706142	5.40104981829964	5.80824994504024	3.68063412593075	4.0102223469708	2.4710732582343	2.70361881910993	-3.05	935955.946959576	15.4760982887619	6.4516684043864	3.272089942056	146.940682108991	13.6771088278267	23.6333419342875	5.76024741887444	0	0	5.62558631907799	0	4.79453718407182	0	0	34.9567043527428	30.331835342308	23.082409843085	5.02263331374133	13.6771088278267	22.5701842463395	0	5.15666325712545	0	6.60688196451292	0	81.8666749203817	0	17.0068913198294	10.362449272878	0	5.74951183328391	11.6009398902325	5.15666325712545	6.60688196451292	0	5.76024741887444	74.3984537427146	5.02263331374133	22.2266238426525	0	65.47	0	4.79453718407182	0	12.2324682835909	27.8093407023904	10.9496757061618	6.06636706846161	36.3982024107697	18.1991012053848	5.15666325712545	25.2780487180593	16.119629173925	6.16353374149826	11.1956450506945	5.42419894375973	1.59707286797051	1.21449332150556	17.5079057996134	0	0.22196554547745	0	0.052631578947369	25	0	5	0	0	0	2	2	4	5	0	6	4	0	0	0	4	4.6804	93.765	4.73992861201493
CHEMBL3322101	O=c1ccc2cc(OCc3cc(-c4ccccc4[N+](=O)[O-])no3)ccc2o1	11.2050277667439	-0.464649541577232	11.2050277667439	0.046953716544265	0.299669484098268	364.313	352.217	364.069536104	134	0	0.335690368999634	-0.485523312249989	0.485523312249989	0.335690368999634	1.07407407407407	1.92592592592593	2.77777777777778	16.6286041664405	10.1065550082967	2.17501292851396	-2.03985629092466	2.2904378952489	-1.95928713270317	5.774571626884	-0.383714930385691	1.52740128816136	1194.00694849922	18.8027541405048	13.8245264068659	13.8245264068659	13.097356788324	7.96120341696767	7.96120341696767	5.69546238376295	5.69546238376295	3.90752338479148	3.90752338479148	2.65158252300433	2.65158252300433	-3.94	2288960.88574454	16.5242400882549	6.75436730289233	3.40491084350585	151.290391604609	13.6771088278267	23.6333419342875	5.76024741887444	0	5.68738627468356	5.62558631907799	10.1143182687656	4.79453718407182	0	0	17.2893973940487	30.331835342308	23.5853254198496	10.4867625405147	18.6004198766444	16.6566306307906	0	5.15666325712545	0	6.60688196451292	0	86.9583598754059	0	17.0068913198294	10.362449272878	5.68738627468356	5.74951183328391	0	10.0799743059431	6.60688196451292	10.1143182687656	5.76024741887444	74.3984537427146	0	22.2266238426525	0	108.61	10.5488973678957	14.9088554528374	0	12.2942682391965	28.350158880346	5.3862242144648	12.1327341369232	48.5309365476929	0	5.15666325712545	13.6771088278267	15.9587578604094	0	21.8763981142567	15.7553604894002	0.738205854439691	0.974844655454775	15.9365919136683	0	0.093174445704207	0	0.052631578947369	27	0	8	0	0	0	2	2	4	7	0	8	5	0	0	0	4	3.9352	95.4094	5.08618614761628
CHEMBL3322149	O=c1ccc2cc(OCc3cn(-c4cccc([N+](=O)[O-])c4)nn3)ccc2o1	11.2039350123212	-0.466004866813589	11.2039350123212	0.024430917657378	0.303803144511663	364.317	352.221	364.080769484	134	0	0.335690368999633	-0.487140934350419	0.487140934350419	0.335690368999633	1.14814814814815	2.03703703703704	2.88888888888889	16.6283543217511	10.2047544212682	2.0925929357568	-2.0434704790896	2.20517043386185	-1.9731980291499	5.77368674279892	-0.384423083233579	1.49688204258299	1197.55905575857	18.8027541405048	13.810705307402	13.810705307402	13.0805200359184	7.9116525746593	7.9116525746593	5.67414955741082	5.67414955741082	3.82342742537076	3.82342742537076	2.53683519654375	2.53683519654375	-4.01	2269215.07076407	16.4579929134848	6.71292073924498	3.51628885449024	151.120393060128	9.1540138908534	23.6333419342875	0	0	5.68738627468356	5.62558631907799	10.1143182687656	9.47634011921701	0	5.09868180830104	11.2797521641165	30.331835342308	23.5853254198496	16.8075408951143	14.0773249396711	16.6566306307906	0	14.9938698391011	0	6.60688196451292	0	87.0225169545314	0	11.4368981079675	10.362449272878	5.68738627468356	5.74951183328391	0	19.9171808879188	6.60688196451292	10.1143182687656	5.69392799484846	70.0058353088927	0	16.6566306307906	0	113.29	10.5488973678957	14.9088554528374	0	12.2942682391965	22.7138462444582	5.3862242144648	22.88090414053	42.5950459823827	0	10.3120669039559	9.1540138908534	12.2163375799788	0	21.6150396496984	19.607517698677	1.1332341465014	0.584488818126986	14.2081022385273	1.63804229290431	0.163904242252456	0	0.055555555555556	27	0	9	0	0	0	2	2	4	8	0	9	5	0	0	0	4	2.8609	94.8294	4.30715308072277
CHEMBL4166426	O=c1ccc2ccc(OCCCn3cc(CSc4nnc(-c5ccccc5)c(-c5ccccc5)n4)nn3)cc2o1	11.4473604000874	-0.381056537109146	11.4473604000874	0.381056537109146	0.121573616304092	548.628	524.436	548.163059628	198	0	0.335692521381403	-0.493384299559435	0.493384299559435	0.335692521381403	0.825	1.575	2.375	32.1665559399572	10.0489490756301	2.14098535658142	-2.08725664017166	2.29891081745176	-2.04905947074742	7.9791026884997	0.297591277095404	1.05652728853709	1790.70746798816	27.1498428343092	21.3823061666354	22.1988027475631	19.7086425736557	12.7527448443327	13.7383434039862	8.94134765498776	9.88384629584749	6.09182873838892	6.96306805798404	4.15977449589312	4.82342429402545	-4.83	2658115238.67894	25.4482933548104	11.9159061512096	6.07517080622311	233.426939629556	9.1540138908534	22.7203879646231	0	5.15643648182071	0	5.62558631907799	4.68180293514519	9.77851570501903	0	15.2960454249031	77.6389407296621	18.1991012053848	53.5611365419805	12.3008099593614	9.1540138908534	22.7311293054981	0	30.1752119766504	0	23.8748681174061	6.60688196451292	113.306401096536	0	28.2642708063748	10.362449272878	0	5.74951183328391	11.7618849493911	36.7820939411633	12.2976100126594	0	12.1147496177745	111.560474201483	0	33.484003329198	0	108.82	0	4.79453718407182	0	5.62558631907799	35.3934604339191	40.0157328053302	17.8282520178527	16.8145370720684	78.9932483931524	20.509430520558	14.1379924118006	12.8411016646926	1.47068065865917	16.2955568889923	18.8632898464218	4.44882390295944	1.22095850210547	28.5609233336304	2.65544540563504	1.1432197969038	0	0.133333333333333	40	0	9	0	0	0	3	3	6	10	0	10	10	0	0	0	6	5.66490000000001	152.878	4.03461012978488
CHEMBL465694	O=c1n(-c2ccc(Cl)cc2)nc(-c2nc3ccccc3[nH]2)c2nc3ccccc3n12	13.4044309019904	-0.318626333249349	13.4044309019904	0.318626333249349	0.461168221301717	412.84	399.736	412.083936716	144	0	0.355180223632933	-0.336465940123851	0.355180223632933	0.336465940123851	0.833333333333333	1.56666666666667	2.36666666666667	35.4956918693078	10.2933014441994	2.1972620766357	-2.08235010492292	2.24708154633962	-2.28015503411464	6.3013129037256	0.757021032369157	1.75221915013006	1594.55644977326	20.2419117292603	15.4504839712484	16.2064129172669	14.6866731858011	9.3052421026615	9.68320657567073	6.88149514563699	7.31793092610898	5.02994617766297	5.28192249300245	3.62936339458503	3.75535155225477	-3.97	19267465.8462017	16.9368373219849	6.26531943066502	2.45648896293211	173.758046717034	4.98397852094721	0	17.1655097136161	0	0	5.68974339820347	0	19.163188832228	9.78048474344623	0	35.8664081640789	48.5309365476929	5.02263331374133	27.7541891451486	0	39.3149199814653	0	29.1331149125496	0	0	0	88.303318717556	0	17.2057187675319	5.68974339820347	0	0	11.6009398902325	29.1331149125496	0	0	0	77.5909420056112	5.02263331374133	44.9196988587647	0	80.87	0	4.79453718407182	0	5.68974339820347	38.9089307372735	11.0334014352325	4.68180293514519	28.6661628801082	48.5309365476929	20.0506173711427	11.6009398902325	2.91610056059461	6.02895804378412	26.0480215419501	5.22702664746135	4.32680129749244	0.540944122504969	22.1899255639902	0	0	0	0	30	1	7	0	0	0	3	3	6	6	1	8	2	0	0	0	6	4.2301	116.1877	3.61528825706172
CHEMBL517772	O=c1n(-c2ccc([N+](=O)[O-])cc2)nc(-c2nc3ccccc3[nH]2)c2nc3ccccc3n12	13.4374170131015	-0.493666787957913	13.4374170131015	0.075495083453236	0.343224928666398	423.392	410.288	423.107987276	154	0	0.355180273843519	-0.33646594012385	0.355180273843519	0.33646594012385	0.875	1.59375	2.34375	16.6282623801656	10.2632791794859	2.20174003892411	-2.08058342904917	2.24865136797763	-2.2804243510733	5.86520039395171	-0.384437313721693	1.69981215046015	1695.57687707491	21.8192619984499	16.3362296746668	16.3362296746668	15.597356788324	9.70501503557698	9.70501503557698	7.17858593023321	7.17858593023321	5.2638477291711	5.2638477291711	3.76262103889018	3.76262103889018	-4.86	47140459.7157894	17.9526789725567	6.57154476599944	2.59476136852235	178.107756212652	4.98397852094721	0	17.1655097136161	0	5.68738627468356	5.68974339820347	10.1143182687656	19.163188832228	9.78048474344623	0	24.2654682738464	36.3982024107697	12.1327341369232	32.6775001939663	4.92331104881767	33.4013663659163	0	29.1331149125496	0	0	0	93.3950036725802	0	17.2057187675319	5.68974339820347	5.68738627468356	0	0	34.0564259613673	0	10.1143182687656	0	77.5909420056112	0	44.9196988587647	0	124.01	10.6130544470211	14.9088554528374	0	5.68738627468356	33.8862974235322	11.0334014352325	33.3479658152534	6.06636706846161	42.4645694792313	20.0506173711427	0	2.68019022423784	0	36.4672510923415	15.5863866878867	3.47566642252248	0.460340555975477	20.4968316837027	0	0	0	0	32	1	10	0	0	0	3	3	6	8	1	10	3	0	0	0	6	3.4849	117.8321	3.60205999132796
CHEMBL458591	O=c1n(-c2ccccc2)nc(-c2nc3ccccc3[nH]2)c2nc3ccccc3n12	13.3524892920131	-0.277998971193415	13.3524892920131	0.277998971193415	0.4993854315636	378.395	364.283	378.122909068	138	0	0.355180210824898	-0.336465940123851	0.355180210824898	0.336465940123851	0.758620689655172	1.48275862068966	2.31034482758621	16.1504973691013	10.295738383084	2.19580895955145	-2.07861101723269	2.24391297680073	-2.27992728869974	5.86500247843417	0.75701419329359	1.77467965353814	1542.73682716318	19.3716682412572	15.1498697674288	15.1498697674288	14.2928263356837	9.20557626363393	9.20557626363393	6.74062752459063	6.74062752459063	4.95951357554878	4.95951357554878	3.6162666199293	3.6162666199293	-4.26	13603917.6083438	15.7644635303769	5.86771909591847	2.30693792149776	163.454780490152	4.98397852094721	0	17.1655097136161	0	0	5.68974339820347	0	19.163188832228	9.78048474344623	0	42.4645694792313	36.3982024107697	0	27.7541891451486	0	27.7139800912328	0	29.1331149125496	0	0	0	89.3470524722762	0	17.2057187675319	5.68974339820347	0	0	0	29.1331149125496	0	0	0	83.6573090740728	0	44.9196988587647	0	80.87	0	4.79453718407182	0	5.68974339820347	22.8528959882997	22.066802870465	4.68180293514519	4.40069460626179	78.8627718900009	20.0506173711427	0	2.98759259259259	0	26.0220675862938	4.65853080120937	4.57977140547577	0.565914115646259	24.6861234987822	0	0	0	0	29	1	7	0	0	0	3	3	6	6	1	7	2	0	0	0	6	3.5767	111.1777	4.86646109162978
CHEMBL4164358	O=c1nc(O)c(Br)cn1[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O	13.9859315948602	-1.62676587301587	13.9859315948602	0.026887282690854	0.561843800030084	337.101	327.021	335.97571174	104	0	0.35116206171192	-0.492315531052048	0.492315531052048	0.35116206171192	1.47368421052632	2.10526315789474	2.63157894736842	79.9187311193184	10.1270133847967	2.42784896105837	-2.19104053522852	2.36546568409892	-2.3568358147973	9.10342067755998	0.024294718293144	2.56788710137589	602.073075083815	14.3174727662663	9.36396666742712	10.9499632065418	8.87911651531029	5.21178459529094	6.00478286484829	4.01384857456088	4.8681854737354	2.92894654598367	3.48833742610878	1.95173740982372	2.26098615049911	-1.29	16817.8597724094	14.1261523560971	5.00336786595461	2.18172290227243	113.946429186047	20.4261095793628	24.0766474840627	0	5.87998833643537	0	5.68974339820347	4.56709964779136	9.18495223174664	4.98397852094721	0	0	15.9299438979493	11.7699481016823	11.0796014803453	24.8165246270376	15.9299438979493	0	9.55107816873857	0	18.2497736046446	6.60688196451292	32.5538220792082	0	5.87998833643537	5.68974339820347	4.39041504767482	5.87998833643537	15.9299438979493	48.7920024881109	0	0	6.04184082914796	26.8640786810047	0	0	0	115.81	42.2532611832145	24.5045344162688	0	10.0458240459017	0	10.7639432194044	0	0	0	20.9139224188966	5.10652739484071	14.7446475812547	2.91022848954397	14.8326195200302	37.4854447882548	-1.37510440287226	-1.56477368879651	-1.49162037037037	-2.18230725623583	-0.775801327475435	0	0.4	19	4	7	1	0	1	0	1	1	7	4	9	2	0	0	0	2	-0.7962	64.1322	4.49417196614516
CHEMBL4164793	O=c1nc(O)c(Cl)cn1[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O	13.9581538170824	-1.66457451499118	13.9581538170824	0.313390495086923	0.561027106226089	292.65	282.57	292.02622732	104	0	0.351184819014895	-0.492059991833952	0.492059991833952	0.351184819014895	1.47368421052632	2.10526315789474	2.63157894736842	35.4956916720779	10.1269437059348	2.42804369646404	-2.19036743451211	2.36509272625245	-2.35657153414022	6.31136282124497	0.024350115657197	2.56788710137589	602.073075083815	14.3174727662663	9.36396666742712	10.1198956134456	8.87911651531029	5.21178459529094	5.58974906830016	4.01384857456088	4.42104870130149	2.92894654598367	3.19556740422422	1.95173740982372	2.09913374318947	-1.48	16817.8597724094	13.9403033087807	4.89208995827834	2.12131128498327	110.382147807287	20.4261095793628	29.0992807978041	0	5.87998833643537	0	5.68974339820347	4.56709964779136	9.18495223174664	4.98397852094721	0	11.6009398902325	0	11.7699481016823	6.60688196451292	24.8165246270376	11.6009398902325	0	9.55107816873857	0	18.2497736046446	6.60688196451292	33.1037358771171	0	5.87998833643537	5.68974339820347	4.39041504767482	5.87998833643537	11.6009398902325	48.7920024881109	0	0	6.04184082914796	22.3913591651723	5.02263331374133	0	0	115.81	47.8263657132838	19.398007021428	0	5.02263331374133	4.56709964779136	6.19684357161308	0	0	0	4.98397852094721	21.8139946799139	14.6049130763416	5.56205933659472	14.7097414336105	37.0211358689566	-1.45732662509448	-1.75381689867305	-1.54606481481481	-2.39912824389015	-0.797068688586546	0	0.4	19	4	7	1	0	1	0	1	1	7	4	9	2	0	0	0	2	-0.9053	61.4422	4.20844969497267
CHEMBL4172693	O=c1nc(O)c(F)cn1[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O	13.8787887377173	-1.77259920634921	13.8787887377173	0.403703703703704	0.526688026648884	276.195	266.115	276.05577786	104	0	0.351275514067794	-0.491041974902304	0.491041974902304	0.351275514067794	1.36842105263158	2	2.52631578947368	19.1440389401731	10.1267189641589	2.42882073438108	-2.18805882234162	2.36040663299134	-2.35934640165216	5.28297910676985	0.024096018921293	2.56788710137589	600.073075083815	14.3174727662663	9.36396666742712	9.36396666742712	8.87911651531029	5.21178459529094	5.21178459529094	4.01384857456088	4.01384857456088	2.92894654598367	2.92894654598367	1.95173740982372	1.95173740982372	-1.84	16817.8597724094	13.5883995420055	4.68354241993802	2.00900239678735	104.244416983332	20.4261095793628	24.0766474840627	0	5.8172208410459	5.87998833643537	5.68974339820347	4.56709964779136	9.18495223174664	9.37439356862203	0	0	0	5.57310453006927	12.803725536126	29.2069396747125	0	0	9.55107816873857	0	18.2497736046446	6.60688196451292	33.8983234044217	0	5.87998833643537	5.68974339820347	8.78083009534964	5.87998833643537	0	48.7920024881109	0	5.8172208410459	6.04184082914796	22.3913591651723	0	0	0	115.81	53.6435865543297	23.7884220691029	0	0	10.7639432194044	0	0	0	0	4.98397852094721	10.2130547896814	27.4212113410179	0	14.3586611866969	36.9033308662971	-1.69224726001512	-3.57955307277232	-1.70162037037037	-3.01861678004535	-0.857832577475435	0	0.4	19	4	7	1	0	1	0	1	1	7	4	9	2	0	0	0	2	-1.4196	56.3902	4.35922052265514
CHEMBL4175005	O=c1nc(O)c(I)cn1[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O	13.9987887377173	-1.60926587301587	13.9987887377173	0.184387282690854	0.488940799415336	384.101	374.021	383.96184764	104	0	0.35115763264952	-0.492365252069388	0.492365252069388	0.35115763264952	1.47368421052632	2.10526315789474	2.63157894736842	126.912704375865	10.1270288770212	2.42781168647878	-2.19117451059953	2.36234634861064	-2.35874883626424	14.1119478808086	0.024287827377713	2.56788710137589	602.073075083815	14.3174727662663	9.36396666742712	11.5214649586034	8.87911651531029	5.21178459529094	6.2905337408791	4.01384857456088	5.17603925694836	2.92894654598367	3.68990966173122	1.95173740982372	2.37242157470091	-1.04	16817.8597724094	14.3708137940857	5.15103507218949	2.26239868164063	119.340719701449	20.4261095793628	24.0766474840627	0	5.87998833643537	0	5.68974339820347	4.56709964779136	9.18495223174664	4.98397852094721	0	0	22.5908706270681	11.7699481016823	10.1770642355783	24.8165246270376	22.5908706270681	0	9.55107816873857	0	18.2497736046446	6.60688196451292	31.6512848344412	0	5.87998833643537	5.68974339820347	4.39041504767482	5.87998833643537	22.5908706270681	48.7920024881109	0	3.5701822710654	6.04184082914796	22.3913591651723	0	0	0	115.81	42.2532611832145	24.5045344162688	0	9.14328680113466	0	10.7639432194044	0	22.5908706270681	0	4.98397852094721	5.10652739484071	14.9543797241119	1.68280964033762	14.8894945200302	37.5552984588897	-1.33704726001512	-1.47727368879651	-1.46642037037037	-2.08195011337869	-0.765957577475435	0	0.4	19	4	7	1	0	1	0	1	1	7	4	9	2	0	0	0	2	-0.9541	69.1492	4.33348201944512
CHEMBL3780278	O=c1oc2ccc(-c3cnc4ccccc4c3)cc2c2c1[nH]c(=O)n2-c1ccccc1	12.7531959117476	-0.574626915325868	12.7531959117476	0.148277345016162	0.425679956254325	405.413	390.293	405.11134134	148	0	0.362045869466919	-0.421076887445355	0.421076887445355	0.362045869466919	0.838709677419355	1.64516129032258	2.51612903225806	16.3930737003793	10.0280504442064	2.17200975595121	-2.07881916482376	2.2946155465908	-2.13946664924978	6.03106123092775	0.567836673118649	1.6819705249381	1726.78853043784	20.9490185104468	16.2020758310463	16.2020758310463	15.1866731858011	9.81121580888441	9.81121580888441	7.3418708589062	7.3418708589062	5.47510195477637	5.47510195477637	4.02503610128089	4.02503610128089	-4.45	28791656.2095014	17.411957851221	6.53304167934997	2.69214156828082	174.57687402043	4.41715093705335	5.58302014164224	5.51670071761626	0	0	11.3153297172815	14.5350566896858	9.58907436814364	0	0	42.4645694792313	41.9616539024667	22.5327434922397	16.7207877099161	4.41715093705335	32.9055707234206	0	14.5350566896858	0	0	0	105.964019547039	0	16.8142892580776	11.3153297172815	0	0	0	14.5350566896858	0	0	0	99.065840766811	0	49.7198599814982	0	80.89	11.3153297172815	9.58907436814364	0	5.51670071761626	22.1733313484069	22.029827915475	4.56709964779136	6.06636706846161	72.9268813246908	16.034324110356	4.41715093705335	6.99650205240754	0	32.4906595494994	1.70383116080582	3.53305876999281	0	24.7886430219681	1.82063877865961	0	0	0	31	1	6	0	0	0	3	3	6	5	1	6	2	0	0	0	6	4.6404	120.6747	4.4678828837512
CHEMBL3398543	O=c1oc2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2c2ccccc12	12.0694407572687	-0.460198885904049	12.0694407572687	0.006784524716454	0.172242912606653	391.408	378.304	391.062676896	138	0	0.34368274125993	-0.42225248338057	0.42225248338057	0.34368274125993	0.892857142857143	1.53571428571429	2.25	32.0920472807195	10.075795079578	2.08748144952671	-2.11233688654422	2.25500573854157	-2.18527283512017	7.80390133796201	-0.384428674212521	1.59640570973409	1282.3668999839	19.6729976285079	14.3393080089052	15.1558045898329	13.508040390847	8.29200309629595	8.70025138675981	6.02914989442106	6.43739818488492	4.21322910109003	4.41735324632197	2.91796697782333	3.15366923821884	-3.78	2682632.23272994	17.6247241271896	7.08706134658187	3.40342188558955	163.294587764402	15.050728145066	5.58302014164224	5.11243688472476	0	5.68738627468356	5.62558631907799	10.1143182687656	4.79453718407182	0	0	18.1991012053848	54.0023000682811	28.8937309007551	10.3095352632825	9.34046198587102	56.1341619368588	0	0	0	0	10.6335772080127	87.2644795249931	0	0	16.2591635270907	17.0621588240507	0	12.2178734430467	10.0357479335424	0	10.1143182687656	0	75.9417258742029	0	21.7416927850366	0	97.41	4.92331104881767	14.9088554528374	0	11.3129725937616	27.4564537901989	10.7724484289296	12.1327341369232	36.3982024107697	18.1991012053848	10.6335772080127	16.6350243801	5.37421883098058	5.31229594461241	22.3259717200038	19.187059441064	1.45948226283877	0	18.5076384671672	0	0	0	0	28	2	7	0	0	0	3	1	4	5	2	8	3	0	0	0	4	4.6633	112.9298	4.6466609046887
CHEMBL3786403	O=c1oc2ccccc2cc1C1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1	13.5209358554538	-4.18416039409591	13.5209358554538	0.143910154983838	0.24161635580723	475.482	458.346	475.083806264	170	0	0.345006881767729	-0.422245184916965	0.422245184916965	0.345006881767729	0.970588235294117	1.64705882352941	2.35294117647059	32.2334452307644	9.99349605748924	2.38281097709939	-2.22949819947784	2.3683413050536	-2.26908030856893	7.88728487045265	-0.38447129173041	1.62493203027337	1595.59818808092	23.8716682412572	17.5667396387779	18.3832362197056	16.3413737241803	10.2901931186134	11.7302564474141	7.69126408044018	9.48691910775096	5.60092193580977	7.29746110478485	3.90730605894432	5.34064991880309	-4.31	72559325.180585	21.5312514148478	8.23310009435014	3.73310981561294	193.321633968287	4.41715093705335	5.58302014164224	0	0	15.7106774280911	5.62558631907799	10.1143182687656	4.79453718407182	17.933423294469	0	48.5309365476929	29.8289197655434	23.939779974314	27.1357718479511	17.7582589702	32.3916067869689	0	4.41421878440029	5.10140752573972	17.3581459275917	0	116.590483713772	0	0	5.62558631907799	5.68738627468356	0	0	23.4670118203176	10.0232911534076	10.1143182687656	23.589565435468	104.137718080845	0	10.969244356107	0	123.09	26.6140293504512	23.3266524371663	0	28.278827867595	16.532695847804	16.5469529213235	12.1327341369232	54.5973036161545	6.06636706846161	5.10140752573972	4.41715093705335	33.4266506795224	0	22.9304179946556	16.010713527275	0.734620341247447	0	21.5129831285434	0.152108056185438	0	-4.18416039409591	0.083333333333333	34	0	9	0	1	1	3	1	4	7	0	10	5	0	0	0	5	4.2412	124.9422	4.33189376206727
CHEMBL3289667	OB(O)c1ccc(N(CCCl)CCCl)cc1	8.95966506046863	-1.42726482671258	8.95966506046863	0.472636054421769	0.583997568497271	261.945	247.833	261.049464448	88	0	0.487919869007433	-0.423176946738498	0.487919869007433	0.423176946738498	1	1.5	1.875	35.4967529095018	9.80246696759946	2.11033350884706	-2.22497842483633	2.11995732380103	-2.30984957696644	6.58109226862299	0.425540640974264	2.76160403385088	302.192268510738	11.9662553262509	8.81274820321265	10.3246060952496	7.68507051020219	5.01702493274356	6.08606990039325	3.33021379894158	4.08614274496004	2.26524431773888	2.60330601963029	1.43131352382702	1.83939009663961	-0.415064935064935	3843.81650498449	13.6490995927841	7.01738592913054	3.868032862989	105.738609221936	14.9479548809825	0	0	0	0	7.11839233422436	0	0	0	23.201879780465	12.1327341369232	17.5955373973381	30.5369059764494	0	10.048045150132	41.4704616497878	0	0	0	0	29.7494294326163	24.2654682738464	0	0	10.3627129912653	5.68738627468356	0	23.201879780465	42.0159571861222	0	0	0	24.2654682738464	0	0	0	43.7	7.11839233422436	0	0	0	17.2228101503555	18.7768990865087	0	12.1327341369232	17.0326438677737	0	33.249924930597	0	11.3977436941855	2.04914210128496	17.9193301209373	1.45013605442177	1.05806610607206	7.00661501637692	0	1.435120622323	-1.42726482671258	0.4	16	2	3	0	0	0	1	0	1	3	2	6	6	0	0	0	1	0.6504	69.9206	4.82102305270683
CHEMBL574635	OCC(O)COc1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1	9.60846195403173	-0.896618006309704	9.60846195403173	0.020340660955741	0.339061768013256	448.518	424.326	448.167459248	168	0	0.131746477553645	-0.490806556062788	0.490806556062788	0.131746477553645	0.705882352941176	1.26470588235294	1.82352941176471	16.4926381611495	9.78321427075702	2.31604170345972	-2.30944788074914	2.51672919737028	-2.20798502939681	5.94593802122484	0.05358567812051	1.54751503600262	1404.55903657057	23.0703388540064	18.517442179714	18.517442179714	16.7246779882618	11.4554311592379	11.4554311592379	8.6485316676784	8.6485316676784	6.52520538769213	6.52520538769213	4.9224777152287	4.9224777152287	-3.86	114037012.745971	20.7261591442183	8.48781059932915	3.48324891645849	197.178415862558	19.6867806972815	29.9593838521129	0	0	0	0	0	0	0	0	72.7964048215393	51.3738166234026	17.0448090295554	6.60688196451292	19.6867806972815	21.5448968578592	0	0	0	12.0218724339097	13.2137639290258	113.752227570477	0	17.2485354998517	9.4737259076001	0	17.2485354998517	0	29.5307851064555	0	0	22.6082605212524	97.0618730953858	0	21.5448968578592	0	58.92	6.1039663877483	5.10652739484071	0	19.1316699751872	5.74951183328391	28.1893781416588	21.5448968578592	0	12.1327341369232	84.9291389584626	14.5802533024408	12.1159509115714	0	0	23.3591880670544	3.45019545958624	2.37812911440211	33.2023494426285	-0.896618006309704	-0.275861655599522	0	0.133333333333333	34	2	4	0	1	1	5	0	5	4	2	4	5	0	0	0	6	6.01090000000001	133.9446	4.1944991418416
CHEMBL2431355	OCCc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1O	9.80371829596036	-0.16778271944172	9.80371829596036	0.056816509074806	0.555262581084067	288.299	272.171	288.099773612	110	0	0.122648666797318	-0.507800590615359	0.507800590615359	0.122648666797318	0.714285714285714	1.19047619047619	1.66666666666667	16.2726646628929	10.0487818696176	2.07770613790118	-2.06880523778178	2.30037015616912	-1.9220621344909	5.72335879127168	0.294493279061775	2.28683571865564	633.10782043023	15.4054129150063	11.1917334242003	11.1917334242003	9.99040230064194	6.36164329608112	6.36164329608112	4.62739329308323	4.62739329308323	2.98005180799897	2.98005180799897	2.03373324508039	2.03373324508039	-2.66	43543.5639945694	14.7429562961387	6.19378572892547	3.6708667600613	121.229831511943	25.5326369742035	22.9980473331356	0	0	0	0	0	0	0	0	12.1520402136678	35.3923712572404	24.6575221475975	0	25.5326369742035	12.1520402136678	0	0	0	6.42082162292601	6.60688196451292	47.022189817399	0	22.9980473331356	0	0	22.9980473331356	0	32.1395189387164	6.42082162292601	0	16.690354475091	30.331835342308	0	12.1520402136678	0	101.15	0	20.4261095793628	0	36.0257509205745	16.690354475091	0	30.331835342308	12.1520402136678	0	0	5.10652739484071	0	0	0	47.2201891141957	1.4213766324431	-0.303529087688539	7.08188925209627	3.41452347506189	-0.16778271944172	0	0.125	21	5	5	0	0	0	2	0	2	5	5	5	4	0	0	0	2	2.2142	79.261	5.2518119729938
CHEMBL400092	O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	10.5381826341648	-0.780025037792895	10.5381826341648	0.082638888888889	0.689509972920083	287.315	270.179	287.115758024	110	0	0.230800637982379	-0.453584521821216	0.453584521821216	0.230800637982379	1.14285714285714	1.95238095238095	2.80952380952381	16.6967699746137	9.7296681883582	2.48271559916407	-2.43969014346681	2.4899875932528	-2.49425125360428	5.52964400998712	-0.001569885199484	1.69840418749011	655.922216031125	14.1374637225752	11.5280163765012	11.5280163765012	10.2203466906123	7.45381681761222	7.45381681761222	6.31814632923592	6.31814632923592	5.27079920066508	5.27079920066508	4.34826433839769	4.34826433839769	-1.56	173643.661247258	12.0310319281529	4.00112572138213	1.51055200145871	121.943288250771	19.6867806972815	0	11.4990236665678	6.79294230609983	0	0	4.89990973085048	0	0	0	11.6491246369032	29.6804587432432	25.0492596871345	12.2079327754966	19.6867806972815	0	0	4.89990973085048	0	37.1332576796445	13.3376987120124	34.9087617572204	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	46.7004368371889	6.54475640591258	0	23.4656306524814	23.7818587738264	0	0	0	62.16	12.2079327754966	10.2130547896814	0	18.7526891814092	0	36.572809593016	11.1365560217663	0	18.2087542437571	4.89990973085048	9.4737259076001	10.944878196649	0	2.39894368858655	20.6930002047115	3.53756188586546	1.45069444444444	4.24672052154195	1.28377180964979	2.11109591521794	0	0.5	21	2	5	1	3	4	1	0	1	5	2	5	0	0	1	1	5	0.7486	74.2176	5.39794000867204
CHEMBL1922243	O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OCc1ccccc1)[C@@H]23)OCO5	10.9490859630889	-0.600661848072563	10.9490859630889	0.096724300831443	0.833800475616521	377.44	354.256	377.162708216	144	0	0.230800637982393	-0.453584521816132	0.453584521816132	0.230800637982393	1.10714285714286	1.92857142857143	2.78571428571429	16.6968291058244	9.72758711261411	2.49388752279151	-2.45562007487108	2.49960078206808	-2.5042231393409	5.53091006827756	-0.061916618736232	1.39997763387113	941.118551842804	18.6645614600706	15.5829091985998	15.5829091985998	13.7759895832781	9.98423231597162	9.98423231597162	8.08877225282942	8.08877225282942	6.52877337734368	6.52877337734368	5.29935780307447	5.29935780307447	-2.34	7747879.22121589	16.5996333500561	6.3406398219769	2.50361538167956	163.684636048543	19.3171162562409	0	11.4990236665678	6.79294230609983	0	0	4.89990973085048	0	0	0	41.9809599792112	35.2439102349402	25.0492596871345	18.8148147400095	19.3171162562409	0	0	4.89990973085048	0	43.7401396441575	13.3376987120124	70.8040485912254	0	11.4990236665678	9.4737259076001	0	11.4990236665678	0	41.5939094423482	17.8885013242255	0	29.0290821441784	54.1136941161344	0	0	0	51.16	6.1039663877483	5.10652739484071	0	18.8148147400095	12.6487227936609	36.572809593016	16.7000075134633	0	24.2751213122187	29.1653780046969	14.2105888614001	17.6096914679616	0	2.51963529856387	10.9490859630889	4.95752306941295	1.72438495035041	14.6963985560598	2.17067896159076	2.70593506630501	0	0.391304347826087	28	1	5	1	3	4	2	0	2	5	1	5	3	0	1	1	6	2.9731	103.2298	4.01322826573376
CHEMBL2299273	Oc1c(-c2nnc(-c3ccc(Cl)cc3)o2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12	11.3700673791096	0.039111394557824	11.3700673791096	0.039111394557824	0.288151278133177	482.952	467.832	482.0604244	164	0	0.261507951683665	-0.505480882229177	0.505480882229177	0.261507951683665	0.676470588235294	1.32352941176471	2.02941176470588	35.495692394691	9.96761469509846	2.25076104663235	-2.10076079400481	2.48130393016414	-1.92911278105628	7.21945812883387	0.481528038846588	1.5535658486601	1614.35971606807	23.0703388540064	17.5134328000915	19.0858583270377	16.6866731858011	10.4162472162741	11.610708270211	7.53486341158895	8.97036995882372	5.41221433736869	6.71540735858266	3.82344486041475	4.89376893393063	-4.07	147940871.547448	20.5308255519669	8.36861637499621	3.51331300070877	202.68913604965	9.52367833189405	16.3205870218337	4.83039641962057	5.89072392202591	5.89072392202591	0	0	0	0	31.7315131111389	72.2646105748486	29.8289197655434	21.7129877888323	5.3862242144648	9.52367833189405	33.1543464022526	0	20.3947272332041	0	0	0	89.9517722722039	0	50.3558408326735	0	0	5.74951183328391	22.9377257681672	25.5012546280449	0	0	0	89.3462898955159	5.02263331374133	54.8229496334749	0	84.93	0	5.10652739484071	0	11.6402357553098	31.7010530584024	22.253805966788	11.3367858779347	24.2654682738464	60.6636706846161	20.3947272332041	16.0180908272859	5.90339655249152	7.23732521476286	1.0247068919225	29.8789389738354	4.05505260538606	0.588729164888076	26.756295041158	0	0	0	0	34	1	6	0	0	0	3	3	6	7	1	8	4	0	0	0	6	7.1013	133.6898	8.38859536228841
CHEMBL3970012	Oc1c(Br)cc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1Oc1cccc(c1)CC2	10.7361975804278	0.083521644184072	10.7361975804278	0.083521644184072	0.220201124217539	582.288	560.112	579.988483384	172	0	0.172919936584068	-0.503460442013704	0.503460442013704	0.172919936584068	0.588235294117647	1.35294117647059	2.17647058823529	79.919761993434	10.0216162272897	2.15742727588029	-2.15695425342769	2.41273164433806	-1.98220346537148	9.10499065744577	0.40430192597164	1.56463394375212	1349.61009488445	23.6561252916334	18.2234830729678	21.3954761511972	16.4575301336302	11.0140067628041	12.6000033019188	8.30410517570773	10.0127789740568	5.90690080417681	7.15129118502652	4.05018555546553	4.85184272466587	-2.96	60482487.4825707	22.8135764475303	9.7246016646849	4.93201082048427	214.607276216435	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	30.331835342308	122.261549733622	0	8.94543903166483	19.6867806972815	31.8598877958987	0	0	0	25.683286491704	0	103.995649819992	0	34.4970709997034	9.4737259076001	0	34.4970709997034	31.8598877958987	10.2130547896814	25.683286491704	0	22.253805966788	81.7418438532042	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	38.3643079877265	41.516270835566	0	0	66.7300377530777	37.9262548643603	9.4737259076001	13.4390205633301	6.86308847726345	0	21.2421957975709	4.20101937831556	2.40601146823955	23.34789514506	3.00076917022038	0	0	0.142857142857143	34	2	4	0	2	2	4	0	4	4	2	6	0	0	0	0	6	8.09120000000001	139.4616	5.30539480106643
CHEMBL4099538	Oc1cc2c(cc1O)Oc1c(O)cccc1CCc1ccc(cc1)Oc1cc(ccc1O)CC2	10.5647393576475	-0.303903385058237	10.5647393576475	0.000792128579827	0.243119496079028	456.494	432.302	456.157288488	172	0	0.171732137870518	-0.50425013080424	0.50425013080424	0.171732137870518	0.5	1.20588235294118	2.02941176470588	16.4931661145143	10.0164770613175	2.16770155167059	-2.1648086545658	2.40781645973769	-1.99099684659242	5.54285311550986	0.385960572866233	1.60401402672084	1344.10031988012	23.6561252916334	18.3619813179493	18.3619813179493	16.4575301336302	11.0832558852948	11.0832558852948	8.36418325680065	8.36418325680065	5.98690335304555	5.98690335304555	4.09217324547879	4.09217324547879	-4.32	59566824.7691569	21.5217719376442	8.90324130473679	4.43145714708288	196.460648509544	29.8998354869629	11.4990236665678	34.4970709997034	0	0	0	0	0	0	0	30.331835342308	84.3352948692617	6.06636706846161	0	29.8998354869629	0	0	0	0	25.683286491704	0	95.0502107883273	0	45.9960946662712	9.4737259076001	0	45.9960946662712	0	20.4261095793628	25.683286491704	0	22.253805966788	72.7964048215393	0	0	0	99.38	0	20.4261095793628	0	22.9980473331356	54.2447853165367	16.690354475091	12.1327341369232	30.331835342308	30.331835342308	0	9.4737259076001	12.0748475020684	0	0	41.0666333086552	3.47096968903111	1.14235671755694	20.8902160095717	2.35497677311665	0	0	0.142857142857143	34	4	6	0	2	2	4	0	4	6	4	6	0	0	0	0	6	5.97740000000001	127.3912	5.11350927482752
CHEMBL3958516	Oc1cc2ccc1/C=C\c1cccc(O)c1Oc1cccc(c1)CCc1ccc(O)c(c1)O2	10.5099157856567	0.023919797985004	10.5099157856567	0.023919797985004	0.286176747872435	438.479	416.303	438.146723804	164	0	0.17572269314682	-0.507190058259619	0.507190058259619	0.17572269314682	0.545454545454545	1.3030303030303	2.15151515151515	16.4925699671292	10.0346310183377	2.11752567545169	-2.13281809545244	2.37485149787093	-1.94606346567374	5.76378748158484	0.406780967597441	1.61581393967296	1356.49661124849	22.7858818036303	17.7326049676451	17.7326049676451	16.0468465311072	10.6465592422146	10.6465592422146	7.90305121263995	7.90305121263995	5.5417959989738	5.5417959989738	3.78587529869483	3.78587529869483	-4.38	39940893.1214061	20.5186632763957	8.63099757089277	4.47913957252276	190.976811725164	24.7933080921222	17.2485354998517	22.9980473331356	0	0	0	0	0	0	0	42.4838755559758	66.4331157084773	17.1932700518556	0	24.7933080921222	12.1520402136678	0	0	0	12.841643245852	0	101.116577856789	0	40.2465828329873	9.4737259076001	0	40.2465828329873	0	15.3195821845221	12.841643245852	0	22.253805966788	78.8627718900009	0	12.1520402136678	0	79.15	0	15.3195821845221	0	17.2485354998517	34.1249503165296	23.968546229246	6.06636706846161	48.5502426244374	36.3982024107697	0	9.4737259076001	11.9360741177146	0	0	31.2010461264181	3.31697262904244	1.78447482731345	23.1040978271422	4.99066780570253	0	0	0.071428571428572	33	3	5	0	2	2	4	0	4	5	3	5	0	0	0	0	6	6.65700000000001	127.2464	5.44855000202713
CHEMBL3593516	Oc1ccc(-c2ccc3nccc(Nc4ccccc4)c3c2)cc1	9.46356697049872	0.270962164030762	9.46356697049872	0.270962164030762	0.53569019304838	312.372	296.244	312.126263132	116	0	0.115118409874479	-0.507966244930882	0.507966244930882	0.115118409874479	0.75	1.5	2.29166666666667	16.2546467945086	10.0221539686877	2.05374599590828	-2.10748850987737	2.29923231737202	-1.92326218860748	5.95238278821254	0.475183335693869	1.79769842020682	979.501333152138	16.3551603833121	12.9773309596547	12.9773309596547	11.7928263356837	7.79750563245673	7.79750563245673	5.62834012029447	5.62834012029447	3.99498141865602	3.99498141865602	2.7656641474451	2.7656641474451	-3.33	544045.04731155	14.2742296832824	6.04793009934382	2.7948299831298	139.790999980111	10.423315998847	5.74951183328391	0	0	0	0	4.98397852094721	0	0	0	36.3982024107697	53.5914724626253	22.957840335445	5.51670071761626	5.10652739484071	22.2776974814482	0	4.98397852094721	0	0	5.31678860400633	85.059615461614	0	16.8764148166779	5.31678860400633	11.3747725493671	5.74951183328391	0	10.0905059157879	0	0	0	85.059615461614	0	22.029827915475	0	45.15	0	5.10652739484071	0	5.74951183328391	0	33.4046004648422	0	12.1327341369232	66.8605142562292	16.3671341934152	0	0	0	4.45238368186781	13.980238256297	5.15384273010806	0.270962164030762	25.4959116311809	1.8133282031821	0	0	0	24	2	3	0	0	0	3	1	4	3	2	3	3	0	0	0	4	5.351	98.5685	4.67778070526608
CHEMBL1088169	Oc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	9.32223077079811	0.224220558848986	9.32223077079811	0.224220558848986	0.576581846458896	276.295	264.199	276.089877624	102	0	0.226004389679331	-0.507966196549769	0.507966196549769	0.226004389679331	1	1.80952380952381	2.66666666666667	16.3422356751168	10.1262049835928	2.11560285732461	-1.95007126066095	2.30036172576063	-1.78419319141835	5.94044222408644	0.475039168153909	1.788437311199	903.852880080057	14.2338400397525	11.07617817336	11.07617817336	10.3096630880893	6.62538967689737	6.62538967689737	4.83270671023928	4.83270671023928	3.4836362469908	3.4836362469908	2.41747901871792	2.41747901871792	-3.01	165642.74680655	11.7867220943479	4.52321419300546	1.97282571712216	120.244627481594	14.5076568528413	17.7066028237714	0	5.89072392202591	0	0	0	4.98397852094721	0	0	18.1991012053848	30.331835342308	28.2266714870881	0	9.52367833189405	10.9029249320811	0	9.96795704189442	0	0	0	60.990943114945	0	28.4610667335523	0	0	5.74951183328391	0	15.0744844367351	0	0	0	65.4080940519984	0	33.6144798323494	0	62.05	0	5.10652739484071	0	5.74951183328391	5.89072392202591	27.7237559103235	0	30.5286312694855	24.3959447769979	16.034324110356	4.41715093705335	5.55665084089191	0	7.762874424257	10.4361716249175	3.70414633303071	0.761517894449894	14.8610542683604	3.58425128075922	0	0	0	21	2	4	0	0	0	2	2	4	3	2	4	2	0	0	0	4	4.1955	80.8965	3.41839163396794
CHEMBL4445007	Oc1ccc(/C=N/NC(=S)NCCc2c[nH]c3ccccc23)nc1	9.15619147031354	0.119979147820248	9.15619147031354	0.119979147820248	0.325589028668064	339.424	322.288	339.115381164	122	0	0.186467208901051	-0.506341507651881	0.506341507651881	0.186467208901051	1.29166666666667	2.16666666666667	3	32.0920470397825	10.1185835502579	2.02247331855726	-2.05911848454444	2.1705034587853	-2.32963793534764	7.79775050753576	0.472368777756099	1.44707518556804	856.803222312294	16.7778101141225	12.8602550620435	13.6767516429712	11.7203466906123	7.49118350925458	7.89943179971844	5.17666378946237	5.58491207992623	3.48847591314894	3.72410057336387	2.31958260325014	2.47434930353558	-2.93	446729.538880383	15.9464527927949	7.56077391924897	4.07924862405942	144.176935589555	15.4072945197942	5.74951183328391	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	18.1991012053848	42.4012477630545	23.6445249096067	18.1053721459969	5.10652739484071	34.4478358393878	0	20.7105370430111	5.10140752573972	6.42082162292601	6.54475640591258	60.0492690405413	0	5.74951183328391	10.7425800011167	0	5.74951183328391	12.2178734430467	32.9462783069078	6.42082162292601	0	11.2573794865455	53.8932970797355	0	10.9029249320811	0	85.33	0	0	0	5.74951183328391	17.3511212854858	11.9375223405423	23.3611198573102	12.1327341369232	18.3295777085363	37.9446787056741	17.3244008378874	0	5.17668380469472	7.25170399272568	17.9573310421381	5.75524295859422	0.119979147820248	11.4202117976006	5.77652549729729	0.708988425795785	0	0.117647058823529	24	4	6	0	0	0	1	2	3	4	4	7	5	0	0	0	3	2.3092	99.2349	6.17392519729917
CHEMBL3360071	Oc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1Br	9.5717812082085	0.200141242723106	9.5717812082085	0.200141242723106	0.547529441931939	450.362	430.202	449.05210798	142	0	0.245224680877159	-0.506775389476208	0.506775389476208	0.245224680877159	1.2962962962963	2.14814814814815	2.96296296296296	79.9187312482214	10.1426004795701	2.2284614514244	-2.30811925147287	2.31541621397619	-2.37605997241734	9.10346649931857	0.12203392455233	1.5632926305523	857.885893938913	18.6396174336883	14.6896775765011	17.0921706965435	13.2035099382067	8.7834005684085	10.7310993763451	6.27892544471367	8.23843405941073	4.46105797483178	6.08181410255811	3.06960450352321	4.44796332358845	-1.84	2132344.21432563	18.5199238119835	8.45062195795047	4.36075087507998	169.909258868184	14.7433000794912	11.5673746111189	0	5.94833928098649	0	0	0	10.4097699180576	21.847270996078	0	0	51.866171824704	24.4058179102689	29.595012019242	9.84339034864076	45.6726314856973	0	9.96795704189442	5.10140752573972	12.1736752296728	42.3818314755586	39.4926516994597	0	5.74951183328391	10.3257011279609	11.7662020588215	5.74951183328391	27.6918288473405	53.3452153638682	16.9105381834729	0	16.8208309782425	27.773228246957	0	0	0	82.87	0	5.10652739484071	0	5.74951183328391	10.4210587968189	61.3050478416511	5.563451491697	24.4137017849201	11.7618849493911	36.3410310725971	9.72084147474726	6.10467901370176	5.22959268807579	11.6991448409662	13.8386962844242	6.16559940997621	3.74274117577597	5.20339043677254	2.62542780823941	3.14072834206797	0	0.388888888888889	27	2	7	0	2	2	1	1	2	8	2	9	4	0	1	1	4	3.0166	111.9535	4.84163750790475
CHEMBL3985052	Oc1ccc(Br)c2c1Oc1cccc(c1)CCc1cc(Br)c(O)c(c1)Oc1ccc(cc1)CC2	10.5996466545019	0.082308141269146	10.5996466545019	0.082308141269146	0.220201124217539	582.288	560.112	579.988483384	172	0	0.172842709856286	-0.504230749478146	0.504230749478146	0.172842709856286	0.617647058823529	1.38235294117647	2.20588235294118	79.919761993165	10.021286004987	2.16089958019048	-2.1609139245475	2.40620079079155	-1.98821710654291	9.10487716484811	0.406013712816505	1.57241723265402	1349.61009488445	23.6561252916334	18.2234830729678	21.3954761511972	16.4575301336302	11.0140067628041	12.6000033019188	8.29405377177103	10.0027275701201	5.9063176538525	7.25375545796181	4.07911063224253	5.0790173688322	-2.96	59775451.2716926	22.8135764475303	9.7246016646849	4.93201082048427	214.607276216435	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	40.1954121717958	106.834521412437	10.0361710075294	4.47271951583241	19.6867806972815	31.8598877958987	0	0	0	25.683286491704	0	103.995649819992	0	34.4970709997034	9.4737259076001	0	34.4970709997034	31.8598877958987	10.2130547896814	25.683286491704	0	22.253805966788	81.7418438532042	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	33.891588471894	45.9889903513984	0	6.06636706846161	60.6636706846161	37.9262548643603	9.4737259076001	13.7395168523212	7.07940718381777	0	21.111045330974	4.17984744426416	2.41526429169373	23.0067645226271	2.96815437430201	0	0	0.142857142857143	34	2	4	0	2	2	4	0	4	4	2	6	0	0	0	0	6	8.09120000000001	139.4616	4.83564714421556
CHEMBL4470514	Oc1ccc(N2CCN(CC(O)COc3ccc(O)c4ccccc34)CC2)c(O)c1	10.4495575281434	-0.647045856680597	10.4495575281434	0.041125367863375	0.495857535715801	410.47	384.262	410.184171932	158	0	0.142063477834754	-0.507820544541129	0.507820544541129	0.142063477834754	0.833333333333333	1.56666666666667	2.3	16.4897792196833	10.0948385472166	2.2136450972491	-2.36612923595415	2.32599615165272	-2.48881423693091	5.92459414005268	0.066775860418517	1.29485699141092	1017.64613829927	21.087211190881	16.6076732424792	16.6076732424792	14.508040390847	10.0191285150109	10.0191285150109	7.55390964969039	7.55390964969039	5.43320026025897	5.43320026025897	3.86868537125566	3.86868537125566	-3.16	7267270.70445452	20.1265757678126	8.68753901560624	4.36974360168004	174.529073083241	30.0628822640133	35.7088956853968	0	0	0	0	4.89990973085048	0	0	0	24.2654682738464	24.2654682738464	49.5625975269541	5.68738627468356	25.1629725331629	16.4598347036132	0	4.89990973085048	0	6.1039663877483	44.2305737249263	54.5973036161545	0	22.9980473331356	9.63677268465053	5.68738627468356	22.9980473331356	0	70.7606496920374	0	0	0	54.5973036161545	0	10.7724484289296	0	96.63	6.1039663877483	20.4261095793628	0	23.8554174643646	31.0711673257052	23.8619612407547	6.06636706846161	24.2654682738464	24.2654682738464	9.79981946170096	4.73686295380005	5.84005248917313	0	4.22981198918161	41.4435161073788	0.704203839792245	0.947716590767456	15.3972138750704	-0.647045856680597	3.58453096531695	0	0.304347826086956	30	4	7	0	1	1	3	0	3	7	4	7	6	0	1	1	4	2.5185	115.5392	4.75202673363819
CHEMBL4551828	Oc1ccc(N2CCN(CC(O)COc3cccc4ccccc34)CC2)c(O)c1	10.4443491948101	-0.580931911102366	10.4443491948101	0.054817517517355	0.596954112289553	394.471	368.263	394.189257312	152	0	0.142063477834754	-0.507820544541129	0.507820544541129	0.142063477834754	0.896551724137931	1.6551724137931	2.44827586206897	16.4896516354772	10.1105384195008	2.21235056920106	-2.36611605235623	2.30982499736479	-2.48881384081261	5.87667520749073	0.066784724077185	1.27951715376302	964.753991942183	20.2169677028779	16.2378099161688	16.2378099161688	14.097356788324	9.87885505059426	9.87885505059426	7.40278599504096	7.40278599504096	5.32177796827908	5.32177796827908	3.8088572725408	3.8088572725408	-2.96	4941546.6187646	19.3604926803725	8.5918868103766	4.55164721036204	169.734839331045	24.9563548691726	29.9593838521129	0	0	0	0	4.89990973085048	0	0	0	36.3982024107697	23.5853254198496	44.1763733124893	5.68738627468356	20.0564451383222	16.4598347036132	0	4.89990973085048	0	6.1039663877483	44.2305737249263	60.6636706846161	0	17.2485354998517	9.63677268465053	5.68738627468356	17.2485354998517	0	65.6541222971967	0	0	0	60.6636706846161	0	10.7724484289296	0	76.4	6.1039663877483	15.3195821845221	0	18.1059056310807	6.54475640591258	48.3883721605474	6.06636706846161	12.1327341369232	42.4645694792313	9.79981946170096	4.73686295380005	5.89616360028424	0	4.2870505870826	32.087387978169	0.724340296741889	0.92680556512853	18.6503576973063	-0.580931911102366	3.8421595197231	0	0.304347826086956	29	3	6	0	1	1	3	0	3	6	3	6	6	0	1	1	4	2.8129	113.8744	4.5185573714977
CHEMBL1956724	Oc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(O)c1-2	10.7885686578733	0.093367757966874	10.7885686578733	0.093367757966874	0.316788119511221	424.496	400.304	424.167459248	160	0	0.168799617189883	-0.507955631867017	0.507955631867017	0.168799617189883	0.59375	1.34375	2.1875	16.4886486582972	9.8910193616217	2.15937892759146	-2.17084823727334	2.38137873740116	-1.99831137892186	5.76816450577521	0.410385764634376	1.65397305425194	1275.35840659008	22.0787750224437	17.5838697011751	17.5838697011751	15.5636832835128	10.7847341304143	10.7847341304143	8.20080190379424	8.20080190379424	6.02832874370714	6.02832874370714	4.34165590874219	4.34165590874219	-3.92	25093326.010955	20.0090147449332	8.30980678236001	3.9950079254864	186.552869527841	20.0564451383222	17.2485354998517	11.4990236665678	0	0	0	0	0	0	0	36.3982024107697	95.9651134294203	5.563451491697	0	20.0564451383222	0	0	0	0	25.683286491704	0	101.116577856789	0	39.8744621498135	4.73686295380005	0	28.7475591664195	0	15.3195821845221	25.683286491704	0	22.253805966788	78.8627718900009	0	11.126902983394	0	69.92	0	15.3195821845221	0	17.2485354998517	24.3406669124198	46.222352196034	0	24.2654682738464	48.5309365476929	6.06636706846161	4.73686295380005	5.94073200460421	0	0	31.2068431929913	5.93101697634977	1.61993278595236	24.2048428594524	2.92996551398337	0	0	0.142857142857143	32	3	4	0	2	2	4	0	4	4	3	4	0	0	0	0	6	6.14650000000001	124.6464	5.22257317761069
CHEMBL411317	Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1	10.7936893938526	0.102446838851025	10.7936893938526	0.102446838851025	0.316788119511221	424.496	400.304	424.167459248	160	0	0.168799617178777	-0.507955631877625	0.507955631877625	0.168799617178777	0.53125	1.1875	1.96875	16.4886485306184	9.92626980001224	2.12953657594884	-2.14499963326816	2.35991389680408	-1.97059517978582	5.73988205398922	0.410387506711655	1.58551445696839	1275.35840659008	22.0787750224437	17.5838697011751	17.5838697011751	15.5468465311072	10.7787510662706	10.7787510662706	8.24104106526114	8.24104106526114	6.00188455568095	6.00188455568095	4.22480596356716	4.22480596356716	-3.92	24788250.6420763	20.0090147449332	8.30980678236001	4.12267673102047	186.552869527841	20.0564451383222	17.2485354998517	11.4990236665678	0	0	0	0	0	0	0	36.3982024107697	95.9651134294203	5.563451491697	0	20.0564451383222	0	0	0	0	25.683286491704	0	101.116577856789	0	39.8744621498135	4.73686295380005	0	28.7475591664195	0	15.3195821845221	25.683286491704	0	22.253805966788	78.8627718900009	0	11.126902983394	0	69.92	0	15.3195821845221	0	17.2485354998517	17.9198452894938	52.64317381896	0	18.1991012053848	60.6636706846161	0	4.73686295380005	5.93885700460421	0	0	31.0777563734602	5.86976253963222	1.64452176516293	24.3180239425195	2.98441170795428	0	0	0.142857142857143	32	3	4	0	4	4	4	0	4	4	3	4	0	0	0	0	8	6.14650000000001	124.6464	5.49214412830417
CHEMBL3622535	Oc1ccc2cc(-c3ccc4c(c3)OCO4)ccc2c1	9.49193852433842	0.285490298608986	9.49193852433842	0.285490298608986	0.723115634816983	264.28	252.184	264.078644244	98	0	0.230800663939431	-0.507943524700066	0.507943524700066	0.230800663939431	0.7	1.4	2.35	16.6967009261052	10.0062761030994	2.1337751923624	-2.05618567382546	2.36230785473075	-1.92394918381669	5.88146047569781	0.173670844684098	1.83433772683967	808.439332198208	13.526733258566	10.6669693803209	10.6669693803209	9.79282633568371	6.42330697254122	6.42330697254122	4.8142732683668	4.8142732683668	3.52972790545743	3.52972790545743	2.48879766983743	2.48879766983743	-2.68	89185.0079845732	11.1722537045074	4.16657583837484	1.75409650480094	115.550597029373	14.5802533024408	5.74951183328391	11.4990236665678	6.79294230609983	0	0	0	0	0	0	24.2654682738464	52.2311867546316	0	0	14.5802533024408	10.7724484289296	0	0	0	0	6.79294230609983	54.5973036161545	0	28.3754384832457	9.4737259076001	0	17.2485354998517	0	11.8994697009405	0	0	0	54.5973036161545	0	21.8993514123236	0	38.69	0	5.10652739484071	0	12.5424541393837	0	33.3983750788914	0	12.1327341369232	36.3982024107697	6.06636706846161	9.4737259076001	10.7312369147741	0	0	11.6099572055763	2.19973592214664	1.86212413898832	17.4761285115898	0	0.287483973591477	0	0.058823529411765	20	1	3	0	1	1	3	0	3	3	1	3	1	0	0	0	4	3.9411	77.1718	4.96657624451305
CHEMBL3915274	Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)cc(Br)c(O)c1Oc1cccc(c1)CC2	10.8182631074934	0.081831146997543	10.8182631074934	0.081831146997543	0.220201124217539	582.288	560.112	579.988483384	172	0	0.174049212308428	-0.504238692301038	0.504238692301038	0.174049212308428	0.617647058823529	1.32352941176471	2.11764705882353	79.9197641134018	10.0212019062754	2.18468027500746	-2.16875633204304	2.44128473123954	-1.99184727679039	9.10841820505491	0.403893920540262	1.57459902468718	1349.61009488445	23.6561252916334	18.2234830729678	21.3954761511972	16.4575301336302	11.0140067628041	12.6000033019188	8.29405377177102	10.0027275701201	5.91689003304132	7.22891396282943	4.05672669722	5.3801257723879	-2.96	59899237.1842657	22.8135764475303	9.7246016646849	4.93201082048427	214.607276216435	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	46.2617792402574	100.768154343976	10.0361710075294	4.47271951583241	19.6867806972815	31.8598877958987	0	0	0	25.683286491704	0	103.995649819992	0	34.4970709997034	9.4737259076001	0	34.4970709997034	31.8598877958987	10.2130547896814	25.683286491704	0	22.253805966788	81.7418438532042	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	33.891588471894	45.9889903513984	0	6.06636706846161	60.6636706846161	37.9262548643603	9.4737259076001	13.6817796386614	7.08117401882524	0	21.105644871645	4.18793424511295	2.42054850527659	23.0450751445855	2.97784357589327	0	0	0.142857142857143	34	2	4	0	2	2	4	0	4	4	2	6	0	0	0	0	6	8.09120000000001	139.4616	5.24033215531037
CHEMBL1956727	Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1Oc1cccc(c1)CC2	10.5781010704563	0.11886818403458	10.5781010704563	0.11886818403458	0.26391198050486	503.392	480.208	502.077971316	166	0	0.172842709856286	-0.504238692301038	0.504238692301038	0.172842709856286	0.606060606060606	1.3030303030303	2.12121212121212	79.9187313341676	10.0214008327903	2.15508371735732	-2.15882632620805	2.39554426242988	-1.98683284691008	9.1032396433749	0.40615949426617	1.55844099725761	1298.03946277523	22.7858818036303	17.9228688691482	19.5088654082629	16.0468465311072	10.9083578596328	11.7013561291901	8.17174552043524	9.02608241960976	5.84231473320231	6.58526428404736	4.02553190689197	4.53600768320743	-3.44	40958629.4586178	21.40804118644	9.19939514016865	4.83378468143521	200.739728610793	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	46.2617792402574	90.9045775144879	10.0361710075294	0	19.6867806972815	15.9299438979493	0	0	0	25.683286491704	0	105.589297372621	0	34.4970709997034	9.4737259076001	0	34.4970709997034	15.9299438979493	10.2130547896814	25.683286491704	0	22.253805966788	83.3354914058334	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	29.4188689560616	45.9889903513984	0	12.1327341369232	60.6636706846161	21.996310966411	9.4737259076001	13.0832310270297	3.62791302935645	0	20.8493377098914	4.23630280431349	2.51828619847195	24.7341706155711	3.03409194869918	0	0	0.142857142857143	33	2	4	0	2	2	4	0	4	4	2	5	0	0	0	0	6	7.32870000000001	131.7616	5.25884840114821
CHEMBL1956728	Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1Oc1cccc(c1)CC2	10.7146519963822	0.104331146997543	10.7146519963822	0.104331146997543	0.26391198050486	503.392	480.208	502.077971316	166	0	0.172919936584068	-0.504238692301038	0.504238692301038	0.172919936584068	0.636363636363636	1.36363636363636	2.18181818181818	79.9187313344506	10.0217347078147	2.15108781479712	-2.1544874982964	2.4054573341555	-1.98042550506138	9.10347448766051	0.404357386556099	1.55016238876694	1298.03946277523	22.7858818036303	17.9228688691482	19.5088654082629	16.0468465311072	10.9083578596328	11.7013561291901	8.18179692437194	9.03613382354646	5.84289788352662	6.48280001111207	3.99660683011497	4.3088330390411	-3.44	41444378.0094299	21.40804118644	9.19939514016865	4.83378468143521	200.739728610793	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	36.3982024107697	106.331605835673	0	4.47271951583241	19.6867806972815	15.9299438979493	0	0	0	25.683286491704	0	105.589297372621	0	34.4970709997034	9.4737259076001	0	34.4970709997034	15.9299438979493	10.2130547896814	25.683286491704	0	22.253805966788	83.3354914058334	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	33.891588471894	41.516270835566	0	6.06636706846161	66.7300377530777	21.996310966411	9.4737259076001	12.7827347380387	3.41159432280212	0	20.9804881764883	4.25747473836489	2.50903337501777	25.075301238004	3.06670674461755	0	0	0.142857142857143	33	2	4	0	2	2	4	0	4	4	2	5	0	0	0	0	6	7.32870000000001	131.7616	5.22040350874218
CHEMBL517781	Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(O)c(c1)Oc1cccc(c1)CC2	10.3022789461521	0.123331071168824	10.3022789461521	0.123331071168824	0.335309631467218	424.496	400.304	424.167459248	160	0	0.168799869062727	-0.504238692301038	0.504238692301038	0.168799869062727	0.46875	0.96875	1.59375	16.4919557119059	10.0358562379188	2.0981924096024	-2.11195976842407	2.34071849546765	-1.93973317557426	5.46771102615861	0.410117936787442	1.51457673376089	1244.76718535214	21.9156383156272	17.6222546653286	17.6222546653286	15.6193261761786	10.7967258923178	10.7967258923178	8.09963364848139	8.09963364848139	5.73055559338938	5.73055559338938	3.91151939629779	3.91151939629779	-3.92	27459042.3165032	20.0090147449332	8.67438898533951	4.54467470802357	186.872181005152	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	36.3982024107697	96.4680290061849	0	0	19.6867806972815	0	0	0	0	25.683286491704	0	107.182944925251	0	34.4970709997034	9.4737259076001	0	34.4970709997034	0	10.2130547896814	25.683286491704	0	22.253805966788	84.9291389584626	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	22.9980473331356	42.373640966795	5.563451491697	12.1327341369232	66.7300377530777	6.06636706846161	9.4737259076001	11.9971362019581	0	0	20.559339616054	4.46806933638418	2.54872106407235	26.8271973201506	3.26620312804746	0	0	0.142857142857143	32	2	4	0	2	2	4	0	4	4	2	4	0	0	0	0	6	6.56620000000001	124.0616	4.87192398733129
CHEMBL4099038	Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1Oc1ccc(cc1)CC2	10.4253931247848	0.126513430695395	10.4253931247848	0.126513430695395	0.335309631467218	424.496	400.304	424.167459248	160	0	0.171713199751061	-0.504238692301038	0.504238692301038	0.171713199751061	0.53125	1.125	1.84375	16.4922295609739	10.0284944952633	2.12111436040286	-2.13315870398304	2.35832923030088	-1.96195942310957	5.49044624544004	0.406904822622026	1.5150473826869	1227.51718535214	21.9156383156272	17.6222546653286	17.6222546653286	15.6361629285842	10.8027089564615	10.8027089564615	8.05948867303616	8.05948867303616	5.7798025690567	5.7798025690567	3.94260136538584	3.94260136538584	-3.92	28262025.1178092	20.0090147449332	8.67438898533951	4.39708230244596	186.872181005152	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	42.4645694792313	90.4016619377233	0	0	19.6867806972815	0	0	0	0	25.683286491704	0	107.182944925251	0	34.4970709997034	9.4737259076001	0	34.4970709997034	0	10.2130547896814	25.683286491704	0	22.253805966788	84.9291389584626	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	22.9980473331356	42.373640966795	5.563451491697	12.1327341369232	72.7964048215393	0	9.4737259076001	12.0490701694156	0	0	20.6712056218639	4.36598139020938	2.59975150670268	26.7950896905921	3.18556828788295	0	0	0.142857142857143	32	2	4	0	4	4	4	0	4	4	2	4	0	0	0	0	8	6.56620000000001	124.0616	4.96177736163128
CHEMBL1243029	Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2	10.4744899593452	0.124113505517692	10.4744899593452	0.124113505517692	0.335309631467218	424.496	400.304	424.167459248	160	0	0.171713451634014	-0.504238692301038	0.504238692301038	0.171713451634014	0.53125	1.25	2.09375	16.4922480401172	10.0219273960788	2.12469436936818	-2.14628368943956	2.36080097827311	-1.97640754195629	5.49237932180205	0.406596565096083	1.53691792990217	1244.76718535214	21.9156383156272	17.6222546653286	17.6222546653286	15.6361629285842	10.8027089564615	10.8027089564615	8.06294299673011	8.06294299673011	5.75489769482981	5.75489769482981	3.98292440988435	3.98292440988435	-3.92	27849236.9542481	20.0090147449332	8.67438898533951	4.39708230244596	186.872181005152	19.6867806972815	11.4990236665678	22.9980473331356	0	0	0	0	0	0	0	42.4645694792313	90.4016619377233	0	0	19.6867806972815	0	0	0	0	25.683286491704	0	107.182944925251	0	34.4970709997034	9.4737259076001	0	34.4970709997034	0	10.2130547896814	25.683286491704	0	22.253805966788	84.9291389584626	0	0	0	58.92	0	10.2130547896814	0	11.4990236665678	22.9980473331356	47.937092458492	0	12.1327341369232	66.7300377530777	6.06636706846161	9.4737259076001	12.1228435338144	0	0	20.7241810147347	4.30584329756543	2.60677106821313	26.7840726349155	3.12295511742346	0	0	0.142857142857143	32	2	4	0	2	2	4	0	4	4	2	4	0	0	0	0	6	6.56620000000001	124.0616	4.8804754534299
CHEMBL3622552	Oc1ccc2oc(-c3ccc(O)c(O)c3)cc2c1	9.44873288821702	-0.198330236415554	9.44873288821702	0.169817911732595	0.572643384299146	242.23	232.15	242.0579088	90	0	0.157628417560243	-0.507939454012238	0.507939454012238	0.157628417560243	0.777777777777778	1.61111111111111	2.38888888888889	16.340131640075	10.1247583820869	2.08596498125462	-1.99322516143967	2.33746281903489	-1.7359517361293	5.83838338907712	0.403580566569853	2.15732563436262	727.737237989857	12.6983061338198	9.29134096129112	9.29134096129112	8.63103029313523	5.3824866963286	5.3824866963286	4.03627296242585	4.03627296242585	2.7598131729393	2.7598131729393	1.84972131454553	1.84972131454553	-2.62	19969.9757081343	10.5286954437531	3.69931684869359	1.63825591870034	102.347192377961	19.7367331215755	17.0927793938006	11.4990236665678	0	0	0	0	0	0	0	0	42.4645694792313	10.9496757061618	0	19.7367331215755	10.969244356107	0	0	0	0	0	42.4645694792313	0	28.5722344104231	0	0	17.2485354998517	0	15.3195821845221	0	0	0	46.8817204162846	0	22.2929432666785	0	73.83	0	15.3195821845221	0	17.2485354998517	16.9067190522137	5.3862242144648	12.1327341369232	30.331835342308	0	0	4.41715093705335	5.60009070294785	0	0	28.8532403733098	1.30218017762661	0.358900226757371	11.052255186025	0	0	0	0	18	3	4	0	0	0	2	1	3	4	3	4	1	0	0	0	3	3.2166	66.6444	5.74472749489669
CHEMBL4514155	Oc1ccccc1N1CCN(CC(O)COc2ccc(O)c3ccccc23)CC1	10.4468027072067	-0.611811696900983	10.4468027072067	0.188945658701701	0.596954112289553	394.471	368.263	394.189257312	152	0	0.138376342088674	-0.507306679892986	0.507306679892986	0.138376342088674	0.793103448275862	1.48275862068966	2.24137931034483	16.4897501015061	10.0948444714632	2.20950380531996	-2.36581638746707	2.3196491959794	-2.48879966379566	5.92456157943874	0.066777683146736	1.29596318955071	970.003991942184	20.2169677028779	16.2378099161688	16.2378099161688	14.1141935407296	9.88483811473797	9.88483811473797	7.36960670543891	7.36960670543891	5.3559348543794	5.3559348543794	3.82102246623536	3.82102246623536	-2.96	5180278.92000966	19.3604926803725	8.5918868103766	4.38775554353705	169.734839331045	24.9563548691726	29.9593838521129	0	0	0	0	4.89990973085048	0	0	0	36.3982024107697	24.2654682738464	43.4962304584925	5.68738627468356	20.0564451383222	16.4598347036132	0	4.89990973085048	0	6.1039663877483	44.2305737249263	60.6636706846161	0	17.2485354998517	9.63677268465053	5.68738627468356	17.2485354998517	0	65.6541222971967	0	0	0	60.6636706846161	0	10.7724484289296	0	76.4	6.1039663877483	15.3195821845221	0	12.3563937977968	18.0437800724804	42.6388603272635	0	18.1991012053848	42.4645694792313	9.79981946170096	4.73686295380005	5.8525305737666	0	4.37176414967544	32.0086426166448	0.856703839792245	1.174216125804	18.235202297816	-0.611811696900983	3.94608542673523	0	0.304347826086956	29	3	6	0	1	1	3	0	3	6	3	6	6	0	1	1	4	2.8129	113.8744	4.58335949266172
CHEMBL4571799	Oc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	10.4415943738734	-0.545697751322752	10.4415943738734	0.27152313413632	0.690325483536158	378.472	352.264	378.194342692	146	0	0.138376342088674	-0.505780862233701	0.505780862233701	0.138376342088674	0.857142857142857	1.57142857142857	2.39285714285714	16.489623424279	10.1105510885175	2.20812170585494	-2.36580323775338	2.2734484416284	-2.4887992847923	5.87663646627884	0.066786529711908	1.2789080884808	917.124315852457	19.3467242148749	15.8679465898585	15.8679465898585	13.7035099382067	9.74456465032132	9.74456465032132	7.21848305078947	7.21848305078947	5.24451256239951	5.24451256239951	3.76119436752051	3.76119436752051	-2.76	3522523.17119308	18.5962423259957	8.5025044032333	4.21210659249688	164.940605578849	19.8498274743319	24.209872018829	0	0	0	0	4.89990973085048	0	0	0	48.5309365476929	23.5853254198496	38.1100062440277	5.68738627468356	14.9499177434815	16.4598347036132	0	4.89990973085048	0	6.1039663877483	44.2305737249263	66.7300377530777	0	11.4990236665678	9.63677268465053	5.68738627468356	11.4990236665678	0	60.547594902356	0	0	0	66.7300377530777	0	10.7724484289296	0	56.17	6.1039663877483	10.2130547896814	0	6.60688196451292	12.2942682391965	48.3883721605474	0	6.06636706846161	48.5309365476929	21.9325535986242	4.73686295380005	5.90864168487771	0	4.42900274757643	22.6548212925101	0.876840296741888	1.12592080085711	21.5134236142848	-0.545697751322752	4.20371398114138	0	0.304347826086956	28	2	5	0	1	1	3	0	3	5	2	5	6	0	1	1	4	3.1073	112.2096	4.66354026615147
CHEMBL4584496	S=C(N/N=C/c1ccccn1)Nc1ccccc1	5.09503285882254	0.438315854119426	5.09503285882254	0.438315854119426	0.502802819777134	256.334	244.238	256.078267384	90	0	0.190948359851531	-0.331337448609805	0.331337448609805	0.190948359851531	1.11111111111111	1.88888888888889	2.61111111111111	32.0920466638105	10.3100731373232	1.93488187524199	-2.05341097251767	2.03544310054721	-2.23310165148978	7.80076204362261	1.04681769975226	1.83890038944745	525.202212151544	12.6315457441805	9.57617817336004	10.3926747542878	8.84333659290053	5.4057693919388	5.81401768240266	3.44475488355233	3.8530031740162	2.08234288331617	2.27569204884966	1.28990246739994	1.46045822526717	-2.27	17152.8817869071	12.1938917242988	6.46167658329162	3.95122597440052	110.761992655817	5.31678860400633	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	24.2654682738464	36.4833417168931	11.8842298462966	11.9085285743838	0	29.2322971819903	0	10.4097699180576	5.10140752573972	0	5.31678860400633	60.4217081141544	0	0	10.7425800011167	5.68738627468356	0	12.2178734430467	16.3110159852073	0	0	5.69392799484846	59.8291876450457	0	0	0	49.31	0	0	0	0	5.11243688472476	11.381314269532	0	12.4114441511484	48.5309365476929	20.8279660478036	12.2178734430467	0	5.09503285882254	4.10659149732743	7.4491476127488	4.4197111468044	0	15.2758790294635	3.32030452149996	0	0	0	18	2	4	0	0	0	1	1	2	3	2	5	3	0	0	0	2	2.4021	77.6294	5.75696195131371
CHEMBL3735869	S=C(N/N=C/c1cccs1)Nc1ccc(Br)cc1	5.11939188869992	0.463082010582011	5.11939188869992	0.463082010582011	0.506489447741058	340.271	330.191	338.94995142	92	0	0.190947964492732	-0.331336127409106	0.331336127409106	0.190947964492732	1.27777777777778	2.05555555555556	2.72222222222222	79.918731103678	10.3083701953429	1.95283458726151	-2.0589277774224	2.13343886553481	-2.23209711214357	9.10299762322739	1.05152394395263	1.83528497067048	534.959983056573	12.7946824509971	9.26047680295392	12.4794665039241	8.73718344301788	5.13012261576334	7.21102198703945	3.34643903582932	5.64963516324734	2.00315822859514	3.53204805672131	1.21150928975489	2.23136501454676	-1.24	18626.7084438071	13.197768849931	6.62802919437486	4.21144863238301	123.050255550923	5.31678860400633	0	5.11243688472476	0	0	0	5.42579139711039	0	5.10140752573972	11.3367858779347	21.996310966411	47.9297715558207	15.0372529842173	6.21460057953532	0	56.4990269578744	0	5.42579139711039	5.10140752573972	0	5.31678860400633	51.1281318907693	0	0	10.7425800011167	5.68738627468356	0	39.4846032189308	11.3270374642601	0	0	4.8771471937013	51.3523922228077	0	0	0	36.42	0	0	0	0	5.11243688472476	15.0372529842173	0	17.5513864574701	41.7782651812356	31.7739314248058	12.2178734430467	1.03022570930219	10.1183993479928	1.07772378668843	9.5511285249453	3.68728908152767	0	11.7155627676506	1.73633744855967	0	0	0	18	2	3	0	0	0	1	1	2	3	2	6	3	0	0	0	2	3.8311	85.4114	4.1001794975729
CHEMBL4452359	S=C(NCCN1CCOCC1)N/N=C/c1ccccn1	5.29702734678089	0.518926445578232	5.29702734678089	0.518926445578232	0.45974125406048	293.396	274.244	293.131031228	108	0	0.186501621076413	-0.378792718012129	0.378792718012129	0.186501621076413	1.45	2.3	3.05	32.0920468084039	10.3734848324243	2.08588581076212	-2.26070975410086	1.94137100416346	-2.4237800573801	7.79774599112961	0.038908741014923	1.59110836035921	433.647472860802	14.0457593065536	11.287529400495	12.1040259814227	9.84333659290053	6.62467274724925	7.03292103771311	4.3345193972602	4.74276768772406	2.86797836001453	3.10360302022947	1.80121677641528	1.95598347670072	-1.57	46999.4427815567	14.8311391036724	8.57092977529164	5.59983317750942	123.762098882313	10.0536515578064	0	5.11243688472476	0	0	0	15.3096796489081	0	5.10140752573972	0	6.06636706846161	24.3506075799699	32.3758691952634	25.1222925034096	4.73686295380005	23.5449109073068	0	20.6264682529144	5.10140752573972	0	39.3927895526761	30.0898727718464	0	0	10.7425800011167	0	0	12.2178734430467	60.6037152687339	4.73686295380005	0	5.69392799484846	29.4973523027376	0	0	0	61.78	0	0	0	0	5.11243688472476	45.0867175475246	0	12.4114441511484	18.1991012053848	25.7278757786541	16.9547363968467	5.29702734678089	5.13667427773579	6.47094838144639	7.67097891471403	3.56350503614618	0	5.64874487685122	3.3573533737117	5.3547677926138	0	0.461538461538462	20	2	6	0	1	1	0	1	1	5	2	7	5	0	1	1	2	0.211800000000001	82.8264	4.70929775671215
CHEMBL4442736	S=C(NCCc1c[nH]c2ccc(Br)cc12)N/N=C/c1ccccn1	5.20918380469472	0.489076803560931	5.20918380469472	0.489076803560931	0.347972342066759	402.321	386.193	401.030978612	122	0	0.186467208900841	-0.360966356660084	0.360966356660084	0.186467208900841	1.33333333333333	2.25	3.08333333333333	79.9187311918917	10.1180259677795	2.03920502119436	-2.06056884827579	2.22278800750788	-2.32964514549634	9.10302458231086	0.840702204080209	1.47749388877645	859.803222312294	16.7778101141225	12.7910059395527	15.1934990595952	11.7203466906123	7.45655894800921	8.65780550803042	5.13432544420834	6.4582492634639	3.46004960161859	4.18892590055056	2.31706550978766	2.83291747053058	-2.25	439450.550469788	16.6022991689751	8.02906255812512	4.39435742257031	153.250249443001	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	21.996310966411	54.5339818999778	34.3140879970522	11.9085285743838	0	50.3777797373372	0	20.7105370430111	5.10140752573972	6.42082162292601	6.54475640591258	64.5219885563737	0	0	10.7425800011167	0	0	28.147817340996	27.8397509120671	6.42082162292601	0	11.2573794865455	58.3660165955679	0	10.9029249320811	0	65.1	0	0	0	0	5.11243688472476	28.6489262571357	10.9496757061618	12.4114441511484	30.4623118454595	53.8746226036234	12.2178734430467	1.07394010343533	8.71825792632233	7.42565861665283	8.92187411359148	5.94903231206116	0	11.8519390767386	6.24937028758027	0.726594230284707	0	0.117647058823529	24	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.3661	105.2701	6.45593195564972
CHEMBL4471139	S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccc(Br)cn1	6.0645282815237	0.464106810419641	6.0645282815237	0.464106810419641	0.321023120833869	436.766	421.646	434.99200626	128	0	0.186467208900921	-0.36096635665328	0.36096635665328	0.186467208900921	1.36	2.24	3.04	79.9187312158769	10.1170146068849	2.04096713280644	-2.06084787657573	2.2197475394858	-2.3296587587765	9.10298354456373	0.840713911207041	1.47044542676442	907.047135640188	17.6480536021256	13.0916201433723	16.2500422094332	12.1141935407296	7.55622478703678	9.13543582006723	5.28100473469151	7.04136433441905	3.52254433217751	4.46235012447043	2.32835533890905	2.88976707779248	-1.96	625814.818948803	17.8499500862518	8.42023007424734	5.0081993769696	163.553515669883	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	11.6009398902325	70.4639257979271	39.3367213107935	11.9085285743838	0	61.9787196275697	0	20.7105370430111	5.10140752573972	6.42082162292601	6.54475640591258	63.4782548016534	0	0	10.7425800011167	0	0	39.7487572312286	27.8397509120671	6.42082162292601	0	11.2573794865455	52.2996495271063	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	32.5130273794293	5.563451491697	12.4114441511484	36.5286789139211	41.7418884667002	23.8188133332792	0.924412018190618	14.6108928411405	7.43415713643111	9.52265220115884	5.79166529511138	0	9.57587416330776	6.14297158177639	0.691819207327865	0	0.117647058823529	25	3	5	0	0	0	1	2	3	3	3	8	5	0	0	0	3	4.0195	110.2801	6.29242982390206
CHEMBL4514626	S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccc(Cl)cn1	6.05981855449564	0.447302969541726	6.05981855449564	0.447302969541726	0.350038356184531	392.315	377.195	391.04252184	128	0	0.186467208900944	-0.36096635665328	0.36096635665328	0.186467208900944	1.24	2.08	2.88	35.4967848499405	10.1170145993762	2.04100226123557	-2.06079850092054	2.21970868675678	-2.32965699575593	7.79775424019159	0.8407196319259	1.47044542676442	905.047135640188	17.6480536021256	13.0916201433723	15.419974616337	12.1141935407296	7.55622478703678	8.7204020235191	5.28100473469151	6.56212458609935	3.52254433217751	4.21684426014478	2.32835533890905	2.76701414562965	-2.15	625814.818948803	17.665921687064	8.28984124940818	4.91565663053889	159.989234291123	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	23.201879780465	54.5339818999778	34.8640017949611	16.9311618881251	0	57.6497156198529	0	20.7105370430111	5.10140752573972	6.42082162292601	6.54475640591258	64.0281685995623	0	0	10.7425800011167	0	0	35.4197532235117	27.8397509120671	6.42082162292601	0	11.2573794865455	47.8269300112739	10.0452666274827	10.9029249320811	0	65.1	0	0	0	0	22.3737545992271	22.3463798687484	5.563451491697	24.5441782880716	24.3959447769979	25.8119445687509	35.4197532235117	0	17.0327383011909	7.34303830927062	10.0363324270827	5.70185019493971	0	9.32349420094019	5.93753176696157	0.680570355169922	0	0.117647058823529	25	3	5	0	0	0	1	2	3	3	3	8	5	0	0	0	3	3.9104	107.5901	6.2839966563652
CHEMBL4584971	S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccccn1	6.0585164711623	0.472272962683016	6.0585164711623	0.472272962683016	0.372357395230894	357.87	341.742	357.081494192	122	0	0.186467208900852	-0.36096635665328	0.36096635665328	0.186467208900852	1.33333333333333	2.25	3.08333333333333	35.4956918423822	10.1170146109915	2.04038926978425	-2.06036051285316	2.21942822706406	-2.32964356754638	7.79775203912345	0.840719858967435	1.47749388877645	859.803222312294	16.7778101141225	12.7910059395527	14.3634314664989	11.7203466906123	7.45655894800921	8.2427717114823	5.13432544420834	5.97900951514419	3.46004960161859	3.93077136462126	2.31706550978766	2.64393523402597	-2.44	439450.550469788	16.4189131243136	7.89744885714699	4.3053873293795	149.685968064241	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	17.6673069586941	54.5339818999778	34.8640017949611	11.9085285743838	0	46.0487757296203	0	20.7105370430111	5.10140752573972	6.42082162292601	6.54475640591258	65.0719023542826	0	0	10.7425800011167	0	0	23.8188133332792	27.8397509120671	6.42082162292601	0	11.2573794865455	53.8932970797355	5.02263331374133	10.9029249320811	0	65.1	0	0	0	0	11.6571932906373	28.0403078635968	5.563451491697	12.4114441511484	42.5950459823827	25.8119445687509	23.8188133332792	0	11.2540891647459	7.38090553023308	9.52114694065762	5.81847840016109	0	11.4460898290534	6.15825146041978	0.698816452506929	0	0.117647058823529	24	3	5	0	0	0	1	2	3	3	3	7	5	0	0	0	3	3.257	102.5801	6.55284196865778
CHEMBL4450815	S=C(NCCc1c[nH]c2ccccc12)N/N=C/c1ccc(Cl)cc1	5.83887418788531	0.500050740460793	5.83887418788531	0.500050740460793	0.369408738555539	356.882	339.746	356.086245224	122	0	0.186466381948636	-0.3609663621258	0.3609663621258	0.186466381948636	1.16666666666667	1.95833333333333	2.79166666666667	35.4956918331262	10.1185807897587	2.02195931882093	-2.06011076902832	2.17080622807106	-2.3293832397317	7.79775241155339	0.840904132656282	1.44707518556804	854.841081062025	16.7778101141225	12.9211426132424	14.4935681401886	11.7203466906123	7.59676172844022	8.38297449191331	5.28695167712355	6.13163574805939	3.60453541033708	4.0921363858915	2.40296517588252	2.68372003383771	-2.37	446729.538880383	16.4864645134854	7.94586977909793	4.33808307655809	150.466320083295	10.3007671249535	0	5.11243688472476	0	0	0	5.42579139711039	0	5.10140752573972	0	41.9327752325406	47.9646992547515	28.667158223348	6.21460057953532	0	46.0487757296203	0	15.7265585220639	5.10140752573972	6.42082162292601	6.54475640591258	70.8773164164413	0	0	10.7425800011167	0	0	23.8188133332792	22.8557723911199	6.42082162292601	0	11.126902983394	59.8291876450457	5.02263331374133	10.9029249320811	0	52.21	0	0	0	0	10.1350701984661	24.0457302381518	10.9496757061618	6.21460057953532	42.5950459823827	32.9607001847269	23.8188133332792	0	11.0548550447342	3.27351873402479	9.71379690267531	6.18682876654221	0	15.6853257672613	4.62322848476983	0.740224077770074	0	0.111111111111111	24	3	4	0	0	0	2	1	3	2	3	6	5	0	0	0	3	3.862	104.7851	4.71376814597145
CHEMBL4528383	S=C(NCCc1c[nH]c2ccccc12)N/N=C/c1ccccn1	5.1959019116906	0.497242955824305	5.1959019116906	0.497242955824305	0.383562181933753	323.425	306.289	323.120466544	116	0	0.186467208900806	-0.360966356681012	0.360966356681012	0.186467208900806	1.21739130434783	2.08695652173913	2.95652173913043	32.0920469648463	10.1185836117628	2.02158153735859	-2.05862629619359	2.17011721252334	-2.3296314326001	7.79774980261112	0.8407199341699	1.45148075362229	809.976495393477	15.9075666261194	12.4903917357331	13.3068883166609	11.3264998404949	7.35689310898164	7.7651413994455	4.99000349946803	5.39825178993189	3.40549963890336	3.64112429911829	2.29805200228543	2.45281870257087	-2.73	313696.542109238	15.1766788398656	7.50781157464596	4.13759143586252	139.38270183736	10.3007671249535	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	24.2654682738464	42.4012477630545	29.8413684812198	11.9085285743838	0	34.4478358393878	0	20.7105370430111	5.10140752573972	6.42082162292601	6.54475640591258	66.1156361090029	0	0	10.7425800011167	0	0	12.2178734430467	27.8397509120671	6.42082162292601	0	11.2573794865455	59.9596641481971	0	10.9029249320811	0	65.1	0	0	0	0	5.11243688472476	24.1762067413033	10.9496757061618	12.4114441511484	36.5286789139211	37.9446787056741	12.2178734430467	0	5.1959019116906	7.41602183097209	8.9524156420269	5.99651252731915	0	13.9139575709571	6.28234534192708	0.74284517510708	0	0.117647058823529	23	3	5	0	0	0	1	2	3	3	3	6	5	0	0	0	3	2.6036	97.5701	6.22184874961636
CHEMBL4566819	S=C(NCCc1ccccc1)N/N=C/c1ccccn1	5.12841889224826	0.507511337868481	5.12841889224826	0.507511337868481	0.501522742494954	284.388	268.26	284.109567512	102	0	0.186467199161504	-0.360967722983985	0.360967722983985	0.186467199161504	1.15	1.95	2.7	32.0920467764902	10.149835946997	1.94083861337889	-2.06163776346302	1.97429485594054	-2.32971430154621	7.7977461204747	0.837532080533398	1.66991897470142	554.600901022048	14.0457593065536	10.9903917357331	11.8068883166609	9.84333659290053	6.36287617312534	6.77112446358921	4.11610473471802	4.52435302518188	2.59274213933146	2.8283667995464	1.61394539524746	1.7687120955329	-2.27	46999.4427815567	14.1457201744862	8.01225042383387	5.15530831926933	123.49187688461	5.31678860400633	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	36.3982024107697	36.3348806945929	12.7415999775257	11.9085285743838	0	23.5449109073068	0	15.7265585220639	5.10140752573972	6.42082162292601	6.54475640591258	65.9851596058514	0	0	10.7425800011167	0	0	12.2178734430467	22.8557723911199	6.42082162292601	0	11.2573794865455	59.8291876450457	0	0	0	49.31	0	0	0	0	5.11243688472476	18.659506023687	5.563451491697	12.4114441511484	36.3982024107697	32.9607001847269	12.2178734430467	0	5.12841889224826	4.12442666928338	7.63706364953389	4.82909748055176	0	15.9015002225044	4.27338827358308	0.772771478961955	0	0.133333333333333	20	2	4	0	0	0	1	1	2	3	2	5	5	0	0	0	2	2.1223	85.7134	6.00877392430751
CHEMBL1765796	S=C(NCc1ccccc1)N/N=C/c1ccccn1	5.11217146426472	0.482439058956916	5.11217146426472	0.482439058956916	0.507207635061733	270.361	256.249	270.093917448	96	0	0.186725684767657	-0.357223205476483	0.357223205476483	0.186725684767657	1.15789473684211	1.94736842105263	2.68421052631579	32.0920467170116	10.2077187520545	1.93704155104529	-2.05975932760356	1.96291424319203	-2.30998699359007	7.79772359975579	0.868308451421143	1.74631785880291	539.887126849979	13.3386525253671	10.2832849545466	11.0997815354743	9.34333659290053	5.86287617312534	6.27112446358921	3.79288143001466	4.20112972047852	2.3465794976169	2.58220415783184	1.42710189343764	1.55197530475581	-2.27	29003.3648773884	13.1684880813888	7.22794374290676	4.8486581354406	117.126934770213	5.31678860400633	0	5.11243688472476	0	0	0	10.4097699180576	0	5.10140752573972	0	36.3982024107697	29.9140590716669	12.7415999775257	11.9085285743838	0	23.5449109073068	0	15.7265585220639	5.10140752573972	6.54475640591258	0	65.9851596058514	0	0	10.7425800011167	0	0	12.2178734430467	16.3110159852073	6.54475640591258	0	11.2573794865455	59.8291876450457	0	0	0	49.31	0	0	0	0	11.6571932906373	5.69392799484846	5.563451491697	12.4114441511484	48.5309365476929	20.8279660478036	12.2178734430467	0	5.11217146426472	4.11617411857356	7.56642668178382	4.69672567663684	0	15.6656397980961	3.33712781872008	0.672401108591585	0	0.071428571428572	19	2	4	0	0	0	1	1	2	3	2	5	4	0	0	0	2	2.0798	80.8464	6.01322826573376
CHEMBL4170856	S=C(NCc1ccccc1)NNc1nc(SCc2ccccc2)nc2c1nnn2Cc1ccccc1	5.440368255342	0.445167885565613	5.440368255342	0.445167885565613	0.113793255504172	512.668	488.476	512.156534768	180	0	0.191601133694519	-0.357276733729651	0.357276733729651	0.191601133694519	0.805555555555556	1.44444444444444	2.13888888888889	32.1665732002044	10.2055886483186	2.15794875620588	-2.12761686440271	2.24978261222034	-2.38283845340415	7.97928272339476	0.661422793201562	1.35011739599815	1426.36185676156	24.5809287335569	19.3341389398316	20.967132101687	17.7423160784669	11.4010563475174	12.7949031976347	7.95224156756959	9.30298849889319	5.3185292872583	6.48337290338463	3.51119599526667	4.42946692978973	-4.02	295116273.197909	23.7093129003482	11.6066558912472	6.15091774439906	218.080362538845	5.31678860400633	0	27.2506140827645	0	0	0	10.8515827942208	14.6497599770396	0	5.09868180830104	107.97077607197	28.9082279181377	12.2976100126594	6.54475640591258	0	46.0739359933816	0	35.7044068821122	0	23.9988029003926	5.42579139711039	107.685860502015	0	0	16.1683713982271	5.81786277783503	0	23.9797583924378	30.0742637657203	18.8423664185719	0	16.690354475091	96.1519425087449	0	11.163877938384	0	92.58	0	0	0	0	40.3401268945896	16.8797565901408	5.563451491697	16.4436878845363	66.7300377530777	50.7459065760294	22.1858304849411	1.78777596686823	6.99573320294065	9.48531931299528	12.9609573460712	10.7743835065432	1.25925425782423	30.4032127034804	0	1.16669703661014	0	0.115384615384615	36	3	8	0	0	0	3	2	5	8	3	10	9	0	0	0	5	4.5531	147.3031	5.21681130892474
CHEMBL3948242	SCc1cc2c(cc1Br)OCO2	5.21891975308642	0.317260015117158	5.21891975308642	0.317260015117158	0.76874342258903	247.113	240.057	245.935012564	64	0	0.230801411163279	-0.453583129246156	0.453583129246156	0.230801411163279	1.33333333333333	2	2.66666666666667	79.9187310104918	10.2001962613672	2.14664891370434	-2.01639733097742	2.36690209881062	-1.92408767249284	9.10324675656305	0.173620495108857	2.49446109751579	313.421324463939	8.55204176387779	6.21058875018926	8.69101248030388	5.80886175028988	3.49906249114747	4.92451629273849	2.45499286111175	3.62555752630311	1.71195852773526	2.79085158791118	1.08043133182286	2.02129367949076	-0.35	936.875469764348	8.25741458232436	3.18357301639529	1.290913784087	84.4051609228178	9.4737259076001	0	11.4990236665678	6.79294230609983	0	0	0	0	12.628789148013	0	15.9299438979493	17.6961856286202	10.2255731225792	0	9.4737259076001	28.5587330459623	0	0	0	5.75285360674679	6.79294230609983	22.1689051444526	0	11.4990236665678	9.4737259076001	0	11.4990236665678	28.5587330459623	6.79294230609983	5.75285360674679	0	5.563451491697	16.6054536527556	0	0	0	18.46	0	0	0	0	12.5457959128466	21.5351946740972	0	0	12.1327341369232	28.5587330459623	9.4737259076001	11.436023872512	7.61977938397581	0	0	1.11350308641975	2.29785493827161	3.85446759259259	0	0.317260015117158	0	0.25	12	0	2	0	1	1	1	0	1	3	1	4	1	0	0	0	2	2.6076	52.955	4.05799194697769
CHEMBL1387650	Sc1ccc2ccccc2n1	4.23984567901235	0.767314814814815	4.23984567901235	0.767314814814815	0.58570037358917	161.229	154.173	161.029920224	54	0	0.093661662802158	-0.241753799118395	0.241753799118395	0.093661662802158	1	1.81818181818182	2.72727272727273	32.1169200987312	10.207472090595	1.91069342067337	-1.94893751368183	2.1233940397711	-1.77300766619049	7.79762138740503	1.20066780216437	2.8289012156207	383.974446334571	7.68179827587471	5.85852880613767	6.75295599713759	5.36017334530614	3.40885426496252	3.85606786046248	2.36215134705602	2.82035023680319	1.5837186775055	1.83278987600548	1.05527638869701	1.23754701486596	-1.02	487.852973121388	6.67541905965806	2.54834658048738	1.21449230014179	70.4877822955804	0	0	0	0	0	0	0	4.98397852094721	0	12.628789148013	24.2654682738464	12.1327341369232	5.3862242144648	10.5426606962855	0	23.531714080094	0	4.98397852094721	0	5.02595997866924	0	36.3982024107697	0	0	0	0	0	12.628789148013	4.98397852094721	0	0	0	41.4241623894389	0	10.9029249320811	0	12.89	0	0	0	0	0	15.9288849107503	0	0	36.3982024107697	17.6127676689602	0	0	4.14917170571933	4.23984567901235	1.925	1	0	11.9082048374906	0	0	0	0	11	0	1	0	0	0	1	1	2	2	1	2	0	0	0	0	2	2.5235	48.995	4.06905096883248
CHEMBL3934582	Sc1ccnc(S)n1	3.9541049382716	0.456018518518519	3.9541049382716	0.456018518518519	0.32322528032651	144.224	140.192	143.981590128	42	0	0.184919743486163	-0.231279971203294	0.231279971203294	0.184919743486163	1.375	2.125	2.5	32.1181252791015	10.6879198517251	1.84856175951422	-1.87055380173043	2.00800522649549	-1.79685843334581	7.80338689449816	0.899953597607212	3.07766043797055	171.898113918999	5.98312766312544	3.94355492037908	5.73240930237892	3.7876937002347	1.9982413464252	2.89266853742512	1.21483959866238	2.07303848840954	0.628162173274687	1.0927034256126	0.339192832511766	0.753867990514041	-0.22	64.0524865010122	5.90853470437018	2.36814156849461	1.38072097390024	58.1808324081934	0	0	5.15643648182071	0	0	0	0	9.96795704189442	0	25.257578296026	0	6.06636706846161	6.19684357161308	5.02595997866924	0	25.257578296026	0	9.96795704189442	0	10.1823964604899	0	12.2632106400747	0	0	0	0	0	25.257578296026	9.96795704189442	0	0	0	22.4456071005646	0	0	0	25.78	0	0	0	0	10.1823964604899	0	0	12.2632106400747	0	35.2255353379204	0	0	7.8370987654321	7.53509259259259	1.09953703703704	0	0	1.69725308641975	1.6087962962963	0	0	0	8	0	2	0	0	0	0	1	1	4	2	4	0	0	0	0	1	1.054	36.536	4.08354605145007
CHEMBL111654	Sc1nc2ccccc2s1	4.19586419753087	0.834444444444444	4.19586419753087	0.834444444444444	0.594971930716037	167.258	162.218	166.98634116	50	0	0.147558117313797	-0.229908890111311	0.229908890111311	0.147558117313797	1.3	2.1	2.9	32.1674814124848	10.3364525023768	1.95750659472635	-1.79870301489615	2.2265754677884	-1.62507687796486	7.8248943384223	1.3149896763876	2.87651016694462	320.133593426261	6.97469149468816	5.11207655822228	6.82300033014992	4.86017334530614	2.90641895290343	4.17012912933111	1.9641643512762	3.72098583131086	1.28259567848683	2.49545242540896	0.860047778299887	1.96837823808323	-0.54	340.801488344547	6.18825916082024	2.25170468828016	0.91356713998467	68.1281455659919	0	4.33965568067355	0	0	0	0	0	4.98397852094721	0	23.9655750259477	12.1327341369232	12.1327341369232	0	10.2166206340854	0	34.1821956600331	0	4.98397852094721	0	4.33965568067355	0	24.2654682738464	0	0	0	0	0	23.9655750259477	4.98397852094721	0	0	0	28.60512395452	0	10.2166206340854	0	12.89	0	0	0	0	0	9.85635639828981	4.6999199164691	11.3367858779347	24.2654682738464	17.6127676689602	0	2.03583333333333	5.75546296296296	4.19586419753087	0	1.03935185185185	0	8.02904320987654	0	0	0	0	10	0	1	0	0	0	1	1	2	3	1	3	0	0	0	0	2	2.585	46.872	4.07109230975605
CHEMBL522749	[C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23	8.08285899313429	-0.295634093915344	8.08285899313429	0.162744354686319	0.43378916381621	324.512	292.256	324.256549024	130	0	0.23857191365718	-0.31102790140926	0.31102790140926	0.23857191365718	1.25	1.95833333333333	2.58333333333333	14.8822185596593	9.44604524202305	2.64187152093326	-2.57357943081516	2.62564340878612	-2.58983964125969	5.25401234987798	-0.053698654344806	2.02560558920017	604.439904632288	17.6983061338198	15.8082762744435	15.8082762744435	11.2539846109545	9.70394148118935	9.70394148118935	9.55652631912844	9.55652631912844	7.71561242659149	7.71561242659149	6.54507249606214	6.54507249606214	-1.28	201622.668185123	17.5400584409464	5.91045402409008	2.5045581989373	147.901041273514	9.69002536316527	0	0	11.0778505047667	0	0	0	13.1442737791138	0	0	25.999514613049	49.3549106763496	38.524929737556	0	0	0	0	0	35.5074362769684	77.2977290410853	0	34.9863393559468	0	0	0	0	0	0	11.0778505047667	0	48.6517100560821	66.2198785363186	12.1520402136678	0	9.69002536316527	0	8.72	0	0	0	11.0778505047667	35.5074362769684	19.262464868778	24.8355693988473	0	0	43.9639098455262	13.1442737791138	0	0	8.21961073318216	0	0.926858229402872	3.35307198496683	0	6.69891184019904	28.9682138789158	0	0.818181818181818	24	0	2	3	0	3	0	0	0	0	0	2	2	3	0	3	3	6.01698000000001	99.1440000000001	6
CHEMBL1911840	[C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@](C)([N+]#[C-])[C@@H]3CCC(=C)[C@@H]1[C@H]23	7.81115929705215	-0.275580239040061	7.81115929705215	0.169600694444444	0.43378916381621	324.512	292.256	324.256549024	130	0	0.23251675460313	-0.311027901594327	0.311027901594327	0.23251675460313	1.29166666666667	2	2.625	14.8400380113693	9.45905825708311	2.59453650907165	-2.57104712704596	2.61248807548135	-2.55116506736666	5.20467460826761	-0.053461406575748	1.97185818128654	604.439904632288	17.6983061338198	15.8082762744435	15.8082762744435	11.2212925405034	9.67124941073825	9.67124941073825	9.67948373342425	9.67948373342425	7.63725223550325	7.63725223550325	6.49625142585682	6.49625142585682	-1.28	195839.174184344	17.5400584409464	5.91045402409008	2.69098573065217	147.901041273514	9.69002536316527	0	0	11.0778505047667	0	0	0	13.1442737791138	0	0	19.0757774133584	55.272816722511	39.5307608910853	0	0	0	0	0	35.5074362769684	77.2977290410853	0	34.9863393559468	0	0	0	0	0	0	11.0778505047667	0	48.6517100560821	66.2198785363186	12.1520402136678	0	9.69002536316527	0	8.72	0	0	0	11.0778505047667	23.6716241846456	37.5190985840268	18.4147477759213	0	0	43.9639098455262	13.1442737791138	0	0	8.01974277210884	0	0.979042422524566	3.77931925547997	0	6.75246578955656	28.6360964269967	0	0.818181818181818	24	0	2	3	0	3	0	0	0	0	0	2	2	3	0	3	3	6.01698000000001	99.1440000000001	5.52287874528034
CHEMBL1911850	[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@H](C=C(C)C)[C@@H]3C(=C)CC[C@@H]1[C@H]32	7.77820276413034	-0.118352938397581	7.77820276413034	0.118352938397581	0.419339115131139	297.486	266.238	297.245649992	120	0	0.232516952450589	-0.310409639727652	0.310409639727652	0.232516952450589	1.36363636363636	2.09090909090909	2.72727272727273	14.8350599087466	9.46499305839651	2.58582120634441	-2.56563298439422	2.6055255297716	-2.54432146915265	5.22278986015727	-0.038925471491825	2.02313420906375	532.60061945063	16.0685496218228	14.7313061669466	14.7313061669466	10.3700278069735	9.0842426021093	9.0842426021093	8.69891382061376	8.69891382061376	7.04309228288016	7.04309228288016	6.09087745244838	6.09087745244838	-1.03	83517.9657238202	15.8501205562554	5.55433220035013	2.3579479706409	136.24394495887	4.84501268158263	0	0	5.53892525238334	0	0	0	6.57213688955689	0	0	30.7249020502615	69.1202911218923	19.262464868778	0	0	0	0	0	35.5074362769684	65.3379821657759	0	35.2183144217104	0	0	0	0	0	0	5.53892525238334	0	42.0795731665252	59.7990569133925	23.8011648505709	0	4.84501268158263	0	4.36	0	0	0	5.53892525238334	23.6716241846456	24.6774553381748	30.4086739289166	0	0	45.1949172707775	6.57213688955689	0	0	4.13204585537919	0	2.80220658016293	4.21165910808768	0	8.53444428697405	21.4029775027295	0	0.761904761904762	22	0	1	3	0	3	0	0	0	0	0	1	1	3	0	3	3	5.89519000000001	93.2770000000001	5.15490195998574
CHEMBL1911851	[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@H](CC(=C)C)[C@@H]3C(=C)CC[C@@H]1[C@H]32	7.77601526413034	-0.120089049508692	7.77601526413034	0.120089049508692	0.441605899998021	297.486	266.238	297.245649992	120	0	0.232516756016236	-0.310409641500785	0.310409641500785	0.232516756016236	1.40909090909091	2.13636363636364	2.77272727272727	14.8353106803251	9.46162555170105	2.5873766052764	-2.57025780867588	2.6095121558885	-2.54648474897444	5.20577571794996	-0.049068944888111	1.98409448411634	524.515454796571	16.0685496218228	14.5681694601301	14.5681694601301	10.3700278069735	9.07758920583157	9.07758920583157	8.71235285604088	8.71235285604088	7.18351482539701	7.18351482539701	6.25656023774592	6.25656023774592	-1.03	83517.9657238202	15.8501205562554	5.55433220035013	2.3579479706409	136.24394495887	4.84501268158263	0	0	5.53892525238334	0	0	0	6.57213688955689	0	6.5789356835985	24.6488819434277	68.6173755451276	19.262464868778	0	0	0	0	0	35.5074362769684	64.8350665890113	0	35.721229998475	0	0	0	0	0	0	5.53892525238334	0	42.0795731665252	59.2961413366279	24.3040804273355	0	4.84501268158263	0	4.36	0	0	0	5.53892525238334	17.7537181384842	37.0161830072622	30.4086739289166	0	0	38.7740956478515	6.57213688955689	0	0	4.1299042579995	0	2.67894269127404	4.29584278155707	0	7.18680311476442	23.2918404877383	0	0.761904761904762	22	0	1	3	0	3	0	0	0	0	0	1	2	3	0	3	3	5.89519000000001	93.2770000000001	5.15490195998574
CHEMBL2022334	[N-]=[N+]=NC1=CC(=O)c2ccccc2C1=O	11.6668518518519	-0.413888888888889	11.6668518518519	0.151666666666667	0.394430561411012	199.169	194.129	199.0381764	72	0	0.195774402143053	-0.289249266455956	0.289249266455956	0.195774402143053	1.13333333333333	1.8	2.46666666666667	16.1442991338285	9.92996256308824	2.23290245609391	-2.10262501865461	2.20977229618994	-2.14836336545244	6.2381725711641	0.098299962132794	2.62968114405007	539.353412076763	10.836498814254	7.54488871337573	7.54488871337573	7.23638210521845	4.18655562659309	4.18655562659309	2.95797939476915	2.95797939476915	2.0900583741954	2.0900583741954	1.42389205005688	1.42389205005688	-2.39	3199.5996556603	9.17620855672424	3.39866062621944	1.40652087379959	84.6525036102323	0	0	11.5664898927299	0	0	0	9.58907436814364	0	0	0	29.3797183994758	11.6071491056191	16.0386146306465	5.69703931305583	9.58907436814364	11.5664898927299	0	0	5.1142501256294	0	0	57.6082713231679	0	0	0	0	0	0	11.5664898927299	0	0	20.7159773515376	41.1527778193655	0	10.4428406460377	0	82.9	5.78324494636494	9.58907436814364	0	17.0437357511178	5.563451491697	6.07602010683388	6.06636706846161	18.1991012053848	0	10.0259617728819	5.53112899878525	0	0	25.6720346749811	3.18522297808012	8.70412572436382	-0.726296296296296	6.43833884479718	1.05990740740741	0	0	0	15	0	5	1	0	1	1	0	1	3	0	5	1	0	0	0	2	2.2598	52.332	5.66554624884907
CHEMBL3927935	[N-]=[N+]=NCC1CC2=C(O1)C(=O)c1ccccc1C2=O	12.2695801839254	-0.427673847316705	12.2695801839254	0.111513133030991	0.461125363955095	255.233	246.161	255.064391148	94	0	0.228240371361418	-0.485371774937018	0.485371774937018	0.228240371361418	1.26315789473684	1.94736842105263	2.63157894736842	16.5016873951224	9.87241386519876	2.39167815483231	-2.14277529059675	2.35052974122107	-2.19318003986239	6.2602926577464	0.085046932250486	1.97140832972568	624.465944486234	13.4054129150063	9.86735056621269	9.86735056621269	9.21954535281284	5.81170270281877	5.81170270281877	4.36893161280197	4.36893161280197	3.23556437755564	3.23556437755564	2.37959927947647	2.37959927947647	-2.59	37230.4162891895	11.4975758014753	4.25904794717374	1.69700254463023	107.8550440294	4.73686295380005	6.1039663877483	11.5424098180211	5.78324494636494	0	0	9.58907436814364	0	0	0	29.3797183994758	5.53112899878525	28.0325407836417	6.54475640591258	14.3259373219437	11.5664898927299	0	0	5.1142501256294	12.5247880106743	6.54475640591258	57.1674813050036	0	0	0	0	0	0	24.2152126863908	4.73686295380005	0	27.1367989744636	40.7119878012013	0	10.4428406460377	0	92.13	6.1039663877483	9.58907436814364	0	23.8704111702986	23.1208291363893	0	0	24.2654682738464	0	10.0259617728819	10.2679919525853	5.4513529856387	0	27.1448475686571	3.41719041320232	9.46400276471164	-0.329523809523809	6.6888652436028	-0.114914965986395	0.111513133030991	0	0.230769230769231	19	0	6	1	1	2	1	0	1	4	0	6	2	0	0	0	3	2.4189	65.632	6.4089353929735
CHEMBL3936933	[N-]=[N+]=NCC1CC2=C(O1)c1ccccc1C(=O)C2=O	11.9980098891408	-0.516539588057445	11.9980098891408	0.145969623960696	0.35089336133874	255.233	246.161	255.064391148	94	0	0.233565964090909	-0.488849858476656	0.488849858476656	0.233565964090909	1.26315789473684	2	2.73684210526316	16.4977829558684	9.87626178416267	2.38969461978105	-2.15422713468557	2.38276403727983	-2.2186518897008	6.51925607393686	-0.111505055047733	2.02452962476381	671.465944486234	13.4054129150063	9.86735056621269	9.86735056621269	9.21954535281284	5.81170270281877	5.81170270281877	4.36893161280197	4.36893161280197	3.23556437755564	3.23556437755564	2.38956370913223	2.38956370913223	-2.59	37205.773315503	11.4975758014753	4.25904794717374	1.69700254463023	107.8550440294	4.73686295380005	11.8631312594045	0	11.5664898927299	0	0	9.58907436814364	0	0	0	29.3797183994758	5.53112899878525	28.0325407836417	6.54475640591258	14.3259373219437	17.3256547643861	0	0	5.1142501256294	12.5247880106743	6.54475640591258	51.4083164333474	0	0	0	0	0	0	24.2152126863908	9.53140013787187	0	22.3422617903918	34.9528229295451	0	16.2020055176939	0	92.13	11.5664898927299	9.58907436814364	0	12.6487227936609	28.8799940080454	0	0	24.2654682738464	0	10.0259617728819	10.2679919525853	5.65435185185185	0	26.6261040249433	3.4443855505165	9.71068513980942	-0.557535640799529	6.86808971426802	-0.058716931216931	0.145969623960696	0	0.230769230769231	19	0	6	1	1	2	1	0	1	4	0	6	2	0	0	0	3	2.2623	66.2025	6.29242982390206
CHEMBL214298	[O-][n+]1nc(NC2CC2)[n+]([O-])c2ccccc21	11.8833796296296	0.079814814814815	11.8833796296296	0.079814814814815	0.57138311368451	218.216	208.136	218.08037556	82	0	0.460688492933182	-0.739363107627635	0.739363107627635	0.460688492933182	1.1875	1.875	2.5625	16.5025181719587	10.2937365108868	2.29576879014735	-2.08552691713225	2.21783632547048	-2.43977177201692	5.66879094611755	-0.671743755940228	2.18177432767139	553.755481083142	11.1209558646301	8.45910227574883	8.45910227574883	7.75402019542349	5.14209754738219	5.14209754738219	3.89824672990107	3.89824672990107	2.59510476409844	2.59510476409844	1.59000392682016	1.59000392682016	-2.11	12030.0120806638	9.14029654393147	3.19289272322338	1.38652778085063	91.2958100122837	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.31678860400633	4.73040764190623	0	0	12.1327341369232	18.9080103143136	10.9114779977217	6.04184082914796	9.57551857116628	16.981740716219	0	5.09868180830104	0	18.883484075	5.31678860400633	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	11.140522637449	0	10.4145060495546	12.841643245852	24.2654682738464	0	11.0334014352325	0	78.8	0	10.4145060495546	0	17.5068808277507	15.0922192887825	12.841643245852	0	24.2654682738464	0	10.4154704123074	0	0.668703703703704	0	0.480601851851852	30.0674716553288	0.606015684051399	0.079814814814815	6.88833679768204	2.04238882590073	0	0	0.3	16	1	6	1	0	1	1	1	2	4	1	6	2	1	0	1	3	0.0759	56.3077	4.79860287567955
CHEMBL425426	[O-][n+]1nc(NC2CCCCC2)[n+]([O-])c2ccccc21	12.193806925548	0.097777777777778	12.193806925548	0.097777777777778	0.650672411048386	260.297	244.169	260.127325752	100	0	0.460688457770856	-0.739363107627799	0.739363107627799	0.460688457770856	1.05263157894737	1.73684210526316	2.47368421052632	16.5025163129152	9.95632786049994	2.23948285948986	-2.19919671579809	2.1937301626617	-2.45237705400991	5.66864615108461	-0.671790016756532	1.96605456105345	596.458065124022	13.2422762081898	10.5804226193085	10.5804226193085	9.25402019542349	6.64209754738219	6.64209754738219	4.95890690168089	4.95890690168089	3.62292621043135	3.62292621043135	2.60925927050243	2.60925927050243	-2.11	33000.808067971	11.9512554195657	4.87227382857118	2.25274004000817	110.390636355474	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.31678860400633	4.73040764190623	0	0	31.3951990057012	18.9080103143136	10.9114779977217	6.04184082914796	9.57551857116628	16.981740716219	0	5.09868180830104	0	38.145948943778	5.31678860400633	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	11.140522637449	0	10.4145060495546	32.1041081146301	24.2654682738464	0	11.0334014352325	0	78.8	0	10.4145060495546	0	17.5068808277507	15.0922192887825	25.683286491704	6.42082162292601	24.2654682738464	0	10.4154704123074	0	0.706685563114134	0	0.508822515117157	30.8966207640464	0.622688518308559	0.097777777777778	6.91150452291415	5.58923367205519	0	0	0.461538461538462	19	1	6	1	0	1	1	1	2	4	1	6	2	1	0	1	3	1.2462	70.1587	4.97881070093006
CHEMBL214158	[O-][n+]1nc(NCCO)[n+]([O-])c2ccccc21	11.7443433484505	-0.145472253716301	11.7443433484505	0.122453703703704	0.507296903945307	222.204	212.124	222.07529018	84	0	0.460552215236348	-0.739363193089379	0.739363193089379	0.460552215236348	1.25	1.9375	2.625	16.5025539120485	10.2938693995358	2.1806989992961	-2.08462137035611	2.04398727028973	-2.43987239533809	5.668311444239	-0.67172015955095	2.56217340641561	517.325411726197	11.5436055954405	8.32896560205916	8.32896560205916	7.73638210521845	4.70670698846976	4.70670698846976	3.13001896140198	3.13001896140198	2.07944818668671	2.07944818668671	1.36712792118407	1.36712792118407	-2.15	5347.64772992313	10.3705818000431	4.15076083018477	1.67604699500494	90.7309328036124	15.5210334443953	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.31678860400633	4.73040764190623	0	0	12.1327341369232	6.06636706846161	10.9114779977217	13.1516383704255	14.682045966007	16.981740716219	0	5.09868180830104	0	0	18.4684269744318	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	23.3568475735672	0	10.4145060495546	0	24.2654682738464	0	11.0334014352325	0	99.03	0	10.4145060495546	0	30.1333790866445	9.57551857116628	0	12.1327341369232	12.1327341369232	0	10.4154704123074	5.10652739484071	0.527175925925926	0	0.378413643235071	37.9164444759385	0.430544690098263	-0.122453703703704	6.35504936696901	0	0.014825601536912	0	0.222222222222222	16	2	7	0	0	0	1	1	2	5	2	7	3	0	0	0	2	-1.0942	55.2385	4.64975198166584
CHEMBL1689490	[O-][n+]1nc(NCOC2CCCCC2)[n+]([O-])c2ccccc21	12.1467033572688	-0.042120890022676	12.1467033572688	0.042120890022676	0.519418087747155	290.323	272.179	290.137890436	112	0	0.462344668628822	-0.73936242460716	0.73936242460716	0.462344668628822	1.14285714285714	1.85714285714286	2.61904761904762	16.5108104640096	9.9785500573727	2.20111193708466	-2.20734939030087	2.19529392193911	-2.44130789580567	5.6682876021706	-0.67178624550298	1.70093604885644	628.890383851217	14.6564897705629	11.6957776909589	11.6957776909589	10.2540201954235	7.23135319837098	7.23135319837098	5.22743530651366	5.22743530651366	3.78604800651251	3.78604800651251	2.6552882072898	2.6552882072898	-2.15	89667.3299564933	13.8157885202629	6.08900591417389	2.97108247243382	121.869123699377	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	31.3951990057012	18.9080103143136	10.9114779977217	6.1039663877483	14.3123815249663	16.981740716219	0	5.09868180830104	0	38.2080745023784	12.0476053515058	34.679974323401	0	0	14.8923071751726	5.94833928098649	0	0	17.9334649435488	4.73686295380005	10.4145060495546	32.1041081146301	24.2654682738464	0	11.0334014352325	0	88.03	0	10.4145060495546	0	29.8165238514668	9.57551857116628	12.841643245852	19.262464868778	24.2654682738464	0	10.4154704123074	4.73686295380005	6.29817964222726	0	0.451066861929957	30.4292812335372	0.522143766393407	-0.042120890022676	6.5499701208132	5.94599622468327	0.178816373771731	0	0.5	21	1	7	1	0	1	1	1	2	5	1	7	4	1	0	1	3	1.2203	76.1107000000001	5.33199540255229
CHEMBL1689496	[O-][n+]1nc(NCOCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2ccccc21	12.4877660988479	-4.39072480790976	12.4877660988479	0.022768408289242	0.323391615357175	366.299	353.195	366.093974936	136	0	0.462344690024181	-0.739362424606857	0.739362424606857	0.462344690024181	1	1.65384615384615	2.30769230769231	19.4131827360954	10.1340844818145	2.29438953133376	-2.10148568689316	2.28618173786153	-2.4394702874852	5.66839451155065	-0.671783182157908	1.6027275672645	916.997298185007	18.7338400397525	13.2332947928093	13.2332947928093	12.359191910946	7.45969679679558	7.45969679679558	5.34389393758005	5.34389393758005	3.56686699190161	3.56686699190161	2.27383869386372	2.27383869386372	-3.14	665357.717279645	17.6756052008707	7.00112938958367	3.74686653736878	144.968886810163	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	12.12463779843	0	10.0471962459126	13.1712451430245	0	24.2654682738464	23.7625526970818	10.9114779977217	12.1703334562099	27.4836266679908	16.981740716219	0	5.09868180830104	0	12.7831804819564	12.0476053515058	70.0723455806415	0	0	14.8923071751726	19.119584424011	0	0	11.8294985558005	17.5200434357564	10.4145060495546	11.126902983394	48.5309365476929	0	11.0334014352325	0	88.03	11.7397500091405	23.585751192579	0	30.3194394282314	15.1389700628633	12.1327341369232	24.2654682738464	12.1327341369232	0	10.4154704123074	4.73686295380005	43.1869760937646	0	0.321357434237054	30.1007562920403	0.049775130770942	-0.244333939269004	10.6948911618861	-4.39072480790976	-0.135364032186948	0	0.1875	26	1	7	0	0	0	2	1	3	5	1	10	5	0	0	0	3	2.1066	84.3857	5.07369444193252
CHEMBL1689493	[O-][n+]1nc(NCOCc2ccc(Cl)cc2)[n+]([O-])c2ccccc21	12.1515535144269	-0.115920256991686	12.1515535144269	0.03790343915344	0.332619951529189	332.747	319.643	332.067617956	118	0	0.462344690024181	-0.739362424606857	0.739362424606857	0.462344690024181	1.04347826086957	1.73913043478261	2.47826086956522	35.4956915244709	10.2205549337888	2.18552966514922	-2.09625764683424	2.1005767312701	-2.43946680547608	6.30082186245935	-0.671783176032855	1.65140161311327	826.814979060493	16.2338400397525	11.9773658467908	12.7332947928092	11.1478670455408	6.83173232378636	7.20969679679559	4.7756776241786	5.21211340465058	3.1988616475507	3.45083796289018	2.06451720286065	2.19050536053039	-2.64	209815.01927295	15.2631749130347	6.63588114327364	3.41070167496605	136.410604713869	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	35.8664081640789	23.7625526970818	15.934111311463	6.60688196451292	14.3123815249663	28.5826806064515	0	5.09868180830104	0	6.60688196451292	12.0476053515058	69.5315274026858	0	0	14.8923071751726	5.94833928098649	0	11.6009398902325	11.8294985558005	11.343744918313	10.4145060495546	5.563451491697	48.5309365476929	5.02263331374133	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	21.2050338494205	5.563451491697	6.06636706846161	30.331835342308	12.1327341369232	10.4154704123074	16.3378028440326	5.97757972817226	5.80215113596745	0.407997482816205	30.9596543308485	1.37906797486784	-0.115920256991686	13.6547583262897	0	0.379155722474175	0	0.133333333333333	23	1	7	0	0	0	2	1	3	5	1	8	5	0	0	0	3	1.7412	84.3937000000001	5.26600367023943
CHEMBL1689492	[O-][n+]1nc(NCOCc2ccccc2)[n+]([O-])c2ccccc21	12.1287369650952	-0.09559103888469	12.1287369650952	0.071899329176115	0.329535251074208	298.302	284.19	298.106590308	112	0	0.462344690024181	-0.739362424606857	0.739362424606857	0.462344690024181	0.954545454545455	1.63636363636364	2.40909090909091	16.5073969382005	10.2237376309997	2.18523764382457	-2.09561365495349	2.05453033807741	-2.43946616160859	5.66833532888985	-0.67178317535137	1.67827859963869	780.344500263974	15.3635965517494	11.6767516429712	11.6767516429712	10.7540201954235	6.73206648475879	6.73206648475879	4.63481000313223	4.63481000313223	3.12842904543651	3.12842904543651	2.05812136416272	2.05812136416272	-2.93	147431.037913317	14.0261321686543	6.2306754700142	2.8878754061099	126.107338486987	15.1513690033546	0	12.2475174651157	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	42.4645694792313	11.6298185601586	10.9114779977217	6.60688196451292	14.3123815249663	16.981740716219	0	5.09868180830104	0	6.60688196451292	12.0476053515058	70.5752611574061	0	0	14.8923071751726	5.94833928098649	0	0	11.8294985558005	11.343744918313	10.4145060495546	5.563451491697	54.5973036161545	0	11.0334014352325	0	88.03	0	10.4145060495546	0	23.7125574637185	16.1824005356792	5.563451491697	0	24.2654682738464	30.331835342308	10.4154704123074	4.73686295380005	5.99490599017385	0	0.419903155706727	30.2855201251504	1.48238226051312	-0.09559103888469	16.1071970306463	0	0.472349143361049	0	0.133333333333333	22	1	7	0	0	0	2	1	3	5	1	7	5	0	0	0	3	1.0878	79.3837	4.89924326656008
CHEMBL209539	[O-][n+]1nc(NCc2ccccc2)[n+]([O-])c2ccccc21	12.1413655832703	-0.011524943310658	12.1413655832703	0.011524943310658	0.569884419953567	268.276	256.18	268.096025624	100	0	0.460745606491592	-0.739363098669104	0.739363098669104	0.460745606491592	0.9	1.55	2.3	16.5024870245609	10.2063649176331	2.18556703349466	-2.09236990497219	2.06494013518148	-2.43641075800828	5.66855109238359	-0.671747676210309	1.94010365483152	746.750010037573	13.9493829893763	10.5613965713208	10.5613965713208	9.75402019542349	6.15471621556916	6.15471621556916	4.31878741860213	4.31878741860213	2.97798194276946	2.97798194276946	1.9764035383652	1.9764035383652	-2.89	55097.2512625849	12.1596119713433	5.00455462471636	2.18442220797543	114.628851143084	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.31678860400633	4.73040764190623	0	0	42.4645694792313	11.6298185601586	10.9114779977217	6.54475640591258	9.57551857116628	16.981740716219	0	5.09868180830104	0	6.54475640591258	5.31678860400633	70.5752611574061	0	0	14.8923071751726	5.94833928098649	0	0	5.09868180830104	6.54475640591258	10.4145060495546	5.563451491697	54.5973036161545	0	11.0334014352325	0	78.8	0	10.4145060495546	0	16.981740716219	16.1202749770789	5.563451491697	0	24.2654682738464	30.331835342308	10.4154704123074	0	0.63162037037037	0	0.455416666666667	30.5148946523054	1.5284540606366	-0.011524943310658	16.1227857825229	0	0.425020077475435	0	0.071428571428572	20	1	6	0	0	0	2	1	3	4	1	6	3	0	0	0	3	1.1137	73.4317	4.97061622231479
CHEMBL209540	[O-][n+]1nc(NCc2ccccc2Cl)[n+]([O-])c2ccccc21	12.1933071932477	-0.066092844545226	12.1933071932477	0.066092844545226	0.590524229914079	302.721	291.633	302.057053272	106	0	0.46074644751515	-0.739363098652394	0.739363098652394	0.46074644751515	1	1.66666666666667	2.42857142857143	35.495691649245	10.2005439806671	2.19030649487525	-2.09716812039953	2.15293032020539	-2.43652586868353	6.30886788634107	-0.671747658995798	1.94521528963748	810.081041318611	14.8196264773794	10.8620107751404	11.6179397211588	10.1647037979465	6.26036511874044	6.63832959174967	4.4245984102354	4.83179853697601	3.07932182125101	3.44804954499496	2.01546406662779	2.2180127526861	-2.6	79619.5074524061	13.3861591695502	5.41429959738998	2.52829624546613	124.932117369965	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	5.31678860400633	4.73040764190623	0	0	41.9327752325406	12.1327341369232	21.49756280316	6.54475640591258	9.57551857116628	28.5826806064515	0	5.09868180830104	0	6.54475640591258	5.31678860400633	69.5315274026858	0	0	14.8923071751726	5.94833928098649	0	11.6009398902325	5.09868180830104	6.54475640591258	10.4145060495546	5.563451491697	48.5309365476929	5.02263331374133	11.0334014352325	0	78.8	0	10.4145060495546	0	16.981740716219	21.1429082908202	5.563451491697	0	30.331835342308	18.1991012053848	10.4154704123074	11.6009398902325	0.597795729402872	6.04431537554824	0.429233276643991	31.1323842942527	1.28382073920103	-0.066092844545226	13.7241252038728	0	0.298862670068027	0	0.071428571428572	21	1	6	0	0	0	2	1	3	4	1	7	3	0	0	0	3	1.7671	78.4417	4.97469413473523
CHEMBL369752	[O-][n+]1nc(Nc2ccccc2)[n+]([O-])c2ccccc21	12.1244751511716	-0.055648148148148	12.1244751511716	0.055648148148148	0.551010124478403	254.249	244.169	254.08037556	94	0	0.465312712699408	-0.73935381234853	0.73935381234853	0.465312712699408	0.842105263157895	1.47368421052632	2.21052631578947	16.5024946369344	10.2868888268073	2.19137675713393	-2.08962168187787	2.11272120737883	-2.43199116978466	5.67355312028794	-0.671578381722945	2.12134156403475	731.294780495526	13.2422762081898	9.85428979013424	9.85428979013424	9.25402019542349	5.69760943438261	5.69760943438261	3.9706608721398	3.9706608721398	2.71446093932434	2.71446093932434	1.81862240554947	1.81862240554947	-2.89	33000.808067971	11.2146976251943	4.41270351066057	1.99165848513124	108.263909028687	10.4145060495546	0	5.51670071761626	5.09868180830104	5.51670071761626	5.94833928098649	0	10.0471962459126	0	0	30.331835342308	18.1991012053848	10.9114779977217	5.68738627468356	9.57551857116628	22.6691269909026	0	5.09868180830104	0	0	5.31678860400633	65.0118096657091	0	0	14.8923071751726	11.6357255556701	0	0	5.09868180830104	0	10.4145060495546	0	54.5973036161545	0	11.0334014352325	0	78.8	0	10.4145060495546	0	16.981740716219	15.2629048458498	0	0	36.3982024107697	18.1991012053848	10.4154704123074	0	0.60787037037037	0	0.439490740740741	30.400064090451	1.19159622490972	-0.055648148148148	15.583293388343	0	0	0	0	19	1	6	0	0	0	2	1	3	4	1	6	2	0	0	0	3	1.2452	69.3877	4.76955107862173
CHEMBL1076746	c1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	5.59841198979592	0.644334372637944	5.59841198979592	0.644334372637944	0.576621143029216	260.296	248.2	260.094963004	96	0	0.225999800039175	-0.443838146732406	0.443838146732406	0.225999800039175	0.9	1.7	2.6	16.3421404891864	10.1266049918634	2.11160728585656	-1.93348445093214	2.29493132932518	-1.77917617749451	5.9403600525669	0.574767876976527	1.82326231854595	858.735979623004	13.3635965517494	10.7063148470497	10.7063148470497	9.91581623797196	6.49109927662443	6.49109927662443	4.65185808968174	4.65185808968174	3.39012060404637	3.39012060404637	2.39420173784628	2.39420173784628	-2.81	117412.210648691	11.0534267180949	4.3842388535215	1.71831789912349	115.450393729398	9.40112945800056	11.9570909904875	0	5.89072392202591	0	0	0	4.98397852094721	0	0	36.3982024107697	18.1991012053848	28.2266714870881	0	4.41715093705335	10.9029249320811	0	9.96795704189442	0	0	0	67.0573101834066	0	22.7115549002684	0	0	0	0	9.96795704189442	0	0	0	71.47446112046	0	33.6144798323494	0	41.82	0	0	0	0	5.89072392202591	27.7237559103235	0	6.26316299563906	48.6614130508444	22.1006911788176	4.41715093705335	5.59841198979592	0	7.84043194129504	1.15315896111531	3.99832089317209	0.644334372637944	18.0895085086504	3.67583333333333	0	0	0	20	1	3	0	0	0	2	2	4	2	1	3	2	0	0	0	4	4.4899	79.2317	3.76929568638743
CHEMBL2315719	c1ccc(-c2nc(NCCc3c[nH]c4ccccc34)c3ccccc3n2)cc1	4.82227568342152	0.744346516511921	4.82227568342152	0.744346516511921	0.43695431893933	364.452	344.292	364.16879664	136	0	0.161652327104762	-0.369102106388876	0.369102106388876	0.161652327104762	0.75	1.5	2.39285714285714	15.0297154317102	10.1126895233571	2.09285304362742	-2.10737700452807	2.24907507834765	-2.0762611480205	5.90294374459796	1.0149869191077	1.4440454630189	1241.42630733639	18.760937777248	15.3915445220278	15.3915445220278	13.8821427331608	9.4942683822783	9.4942683822783	6.81526887516838	6.81526887516838	4.99691930758708	4.99691930758708	3.58170034066858	3.58170034066858	-3.66	6775743.95053732	16.5090691069078	7.15806110627834	3.09425870735499	162.837123390404	10.3007671249535	5.81786277783503	5.82440449799993	0	0	0	0	9.96795704189442	0	0	60.6636706846161	30.1833743200078	34.5942006157685	5.51670071761626	0	27.6237126419971	0	14.9519355628416	0	6.42082162292601	11.8615450099189	90.623066953311	0	11.3878559896969	5.31678860400633	5.81786277783503	0	0	21.4966919687542	6.42082162292601	0	5.563451491697	85.059615461614	0	33.193705853859	0	53.6	0	0	0	0	0	41.0742217284516	16.4663764237781	0	48.5309365476929	46.8294460388747	9.96795704189442	0	0	12.9148576344606	5.85794869670907	4.45830856619228	1.62332274898022	26.6595229178218	3.0167091574284	0.802663611740993	0	0.083333333333333	28	2	4	0	0	0	3	2	5	3	2	4	5	0	0	0	5	5.4327	115.4664	5.61978875828839
CHEMBL1253639	c1ccc(-c2nnc(-c3c[nH]c4ccccc34)s2)cc1	4.33368669690098	0.945650982615268	4.33368669690098	0.945650982615268	0.591415429272817	277.352	266.264	277.067368352	96	0	0.149778565096137	-0.360452141599512	0.360452141599512	0.149778565096137	0.8	1.55	2.45	32.1335745342512	10.1673802851397	2.11525288581866	-1.92689296904812	2.33270782170248	-1.75354562338797	7.17565024306609	1.10039857535125	1.82326231854595	861.467960422097	13.3635965517494	10.57617817336	11.3926747542878	9.91581623797196	6.37084602686603	7.18734260779376	4.52632665638971	5.50384746375561	3.26539129369134	4.27100440415311	2.27791773237252	3.15713266842827	-2.46	117412.210648691	11.3736463679296	4.5773756204937	1.81545235779086	119.484529285084	4.98397852094721	10.0152473937055	0	0	0	0	0	0	0	10.1973636166021	59.8677224256276	6.06636706846161	28.2266714870881	0	0	22.2397108100158	0	15.1813421375493	0	0	0	60.7941471877676	0	21.1421503770995	0	0	0	11.3367858779347	15.1813421375493	0	0	0	60.7941471877676	0	32.0450753091806	0	41.57	0	0	0	0	0	26.6588510947158	5.3862242144648	11.3367858779347	36.5286789139211	39.4468104113957	0	0	1.616320861678	3.27456081506677	11.7166519694297	3.3429013920383	0	18.3829445914168	1.9999537037037	0	0	0	20	1	3	0	0	0	2	2	4	3	1	4	2	0	0	0	4	4.3534	82.6377	3.4356890900394
CHEMBL2204679	c1ccc(C(c2ccc(CCCN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1	2.6769334420903	0.505835434751467	2.6769334420903	0.505835434751467	0.443256520567168	427.676	386.348	427.323900312	170	0	0.014605171994884	-0.303325888029626	0.303325888029626	0.014605171994884	0.71875	1.3125	1.9375	15.1164684052047	9.44953342010866	2.54157395385746	-2.59500659701562	2.65287517745202	-2.48642868818899	5.37564587889866	-0.061846151719696	1.21129542113286	841.149848702272	21.3822581208076	19.8522620315768	19.8522620315768	15.7727194918547	13.6352076859517	13.6352076859517	11.8710601410168	11.8710601410168	9.53241176515549	9.53241176515549	8.6427821403558	8.6427821403558	-1.6	42537993.7895	20.9682275208273	8.97548183924056	4.18237569537619	195.158906555183	4.89990973085048	0	0	0	0	0	0	0	0	0	61.0181252390805	123.70154852997	5.91790604616139	0	0	0	0	4.89990973085048	23.168708607881	76.5469438983475	19.6342692177377	71.2876580912455	0	0	0	0	0	0	24.5341789485882	6.42082162292601	23.168708607881	86.8164767505125	54.5973036161545	0	0	0	3.24	0	0	0	0	11.3328965155582	17.7537181384842	95.8267585616209	11.126902983394	0	59.497213347005	0	0	0	2.6769334420903	0	5.18019857894305	3.58710017711991	21.4680509496598	15.7472556286793	3.92379455684099	0	0.612903225806452	32	0	1	4	1	5	2	0	2	1	0	1	7	4	1	5	7	7.45340000000001	133.944	8.40671393297954
CHEMBL2204678	c1ccc(C(c2ccc(CCCN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1	3.45842103424331	0.499918274988153	3.45842103424331	0.499918274988153	0.592954956325027	428.664	388.344	428.31914928	170	0	0.014605171994884	-0.314186639184008	0.314186639184008	0.014605171994884	0.78125	1.375	2	15.176566036265	9.44953345902675	2.5415685537205	-2.59500661690382	2.6528240190118	-2.48643578932076	5.37565875460136	-0.061846160218089	1.21129542113286	845.523216456009	21.3822581208076	19.6451552503902	19.6451552503902	15.7727194918547	13.3423144671382	13.3423144671382	11.560399969237	11.560399969237	9.2933441874819	9.2933441874819	8.39452670083449	8.39452670083449	-1.64	42537993.7895	20.9309700866076	8.95196703254045	4.16896961531501	194.343826624394	10.2166983348568	0	0	0	0	0	0	0	0	0	54.5973036161545	97.7703924722926	32.0969316698117	0	0	0	0	10.2166983348568	23.168708607881	57.2844790295695	32.7237820295629	71.2876580912455	0	0	5.31678860400633	0	0	0	37.6236917604134	6.42082162292601	23.168708607881	67.5540118817345	54.5973036161545	0	0	0	15.27	0	0	0	0	11.3328965155582	30.8432309503093	76.5642936928428	11.126902983394	0	64.8140019510113	0	0	0	2.6144334420903	3.45842103424331	5.1444747966065	3.56682239934214	21.4003603711135	11.4319060553197	5.96691523461784	0	0.6	32	1	2	4	1	5	2	0	2	2	1	2	7	4	1	5	7	5.8727	132.9627	8.51427857351842
CHEMBL2204674	c1ccc(C(c2ccc(CCN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1	2.66628946563831	0.505377996297233	2.66628946563831	0.505377996297233	0.489647979818834	413.649	374.337	413.308250248	164	0	0.01460517204507	-0.303007559184194	0.303007559184194	0.01460517204507	0.709677419354839	1.29032258064516	1.90322580645161	15.116658486365	9.44953664150228	2.54156817000552	-2.59500845424942	2.65283256593403	-2.48644446668182	5.37598050124159	-0.061846231665119	1.261698255633	825.760295988777	20.675151339621	19.1451552503902	19.1451552503902	15.2727194918547	13.1352076859517	13.1352076859517	11.5175067504235	11.5175067504235	9.30932458572542	9.30932458572542	8.42320758375168	8.42320758375168	-1.6	26284575.1097585	20.0385884261763	8.39379566641471	3.99375	188.793964440786	4.89990973085048	0	0	0	0	0	0	0	0	0	61.0181252390805	110.735970501131	12.462662452074	0	0	0	0	4.89990973085048	23.168708607881	70.1261222754215	19.6342692177377	71.2876580912455	0	0	0	0	0	0	24.5341789485882	6.42082162292601	23.168708607881	80.3956551275865	54.5973036161545	0	0	0	3.24	0	0	0	0	11.3328965155582	17.7537181384842	89.4059369386948	11.126902983394	0	59.497213347005	0	0	0	2.66628946563831	0	5.16467101430282	3.58525871419304	21.4361859521207	14.3868729873427	3.84405519973579	0	0.6	31	0	1	4	1	5	2	0	2	1	0	1	6	4	1	5	7	7.06330000000001	129.327	7.93666664104825
CHEMBL2204671	c1ccc(C(c2ccc(CN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1	2.64510514565101	0.50445414286391	2.64510514565101	0.50445414286391	0.52193752399672	399.622	362.326	399.292600184	158	0	0.023323802422419	-0.299085385440787	0.299085385440787	0.023323802422419	0.7	1.26666666666667	1.86666666666667	15.1178813297884	9.44954561105564	2.5415925857833	-2.59502001577012	2.65285557856662	-2.48647101793218	5.37549321520083	-0.061847250709293	1.31558469870973	810.407922386679	19.9680445584345	18.4380484692037	18.4380484692037	14.7727194918547	12.6352076859517	12.6352076859517	11.202013835682	11.202013835682	8.99879926982382	8.99879926982382	8.26744281954757	8.26744281954757	-1.6	15807890.8191942	19.1128975581771	7.8253634709633	3.53632701874444	182.42902232639	0	0	0	0	0	0	4.89990973085048	0	0	0	61.0181252390805	104.315148878205	12.462662452074	0	0	0	0	4.89990973085048	23.168708607881	70.2500570584081	13.0895128118252	71.2876580912455	0	0	0	0	0	0	17.9894225426756	6.54475640591258	23.168708607881	80.3956551275865	54.5973036161545	0	0	0	3.24	0	0	0	0	11.3328965155582	24.2984745443968	76.4403589098562	11.126902983394	0	59.497213347005	0	0	0	2.64510514565101	0	5.13570269005853	3.58208110612845	21.3935790776278	13.1354118586461	3.69145345522149	0	0.586206896551724	30	0	1	4	1	5	2	0	2	1	0	1	5	4	1	5	7	7.02080000000001	124.46	8.21681130892474
CHEMBL2204670	c1ccc(C(c2ccc(CN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1	3.46408803656979	0.496189680053993	3.46408803656979	0.496189680053993	0.718810764963472	400.61	364.322	400.287849152	158	0	0.023432114943701	-0.314186202258974	0.314186202258974	0.023432114943701	0.766666666666667	1.33333333333333	1.93333333333333	15.1775964067289	9.44954590750056	2.54158708453615	-2.59501999399405	2.6527905128472	-2.48654410753966	5.37554331025612	-0.061847256090936	1.31558469870973	814.683433427766	19.9680445584345	18.2309416880171	18.2309416880171	14.7727194918547	12.3423144671382	12.3423144671382	10.8913536639021	10.8913536639021	8.75973169215023	8.75973169215023	8.01918738002625	8.01918738002625	-1.64	15807890.8191942	19.0759567310181	7.80291009196483	3.52391752440171	181.613942395601	5.31678860400633	0	0	0	0	0	4.89990973085048	0	0	0	54.5973036161545	78.383992820528	38.6416880757243	0	0	0	0	10.2166983348568	23.168708607881	50.98759218963	26.1790256236503	71.2876580912455	0	0	5.31678860400633	0	0	0	31.0789353545008	6.54475640591258	23.168708607881	61.1331902588085	54.5973036161545	0	0	0	15.27	0	0	0	0	11.3328965155582	37.3879873562219	57.1778940410782	11.126902983394	0	64.8140019510113	0	0	0	2.58260514565101	3.46408803656979	5.07905030764857	3.55432962683851	21.2906875018654	8.93297477844826	5.67959793631185	0	0.571428571428571	30	1	2	4	1	5	2	0	2	2	1	2	5	4	1	5	7	5.44010000000001	123.4787	8.41005039867429
CHEMBL1087018	c1ccc(Cc2nc(-c3c[nH]c4ccccc34)co2)cc1	5.61629275321239	0.711503369866465	5.61629275321239	0.711503369866465	0.600783448149634	274.323	260.211	274.110613068	102	0	0.198481331493231	-0.447965808004895	0.447965808004895	0.198481331493231	0.952380952380952	1.76190476190476	2.66666666666667	16.3419305570986	10.1235446964317	2.10633638618331	-1.95197988041827	2.27636099613667	-1.87179431706554	5.93790090834223	0.506796026033887	1.68066946385798	874.283161942795	14.070703332936	11.4134216282363	11.4134216282363	10.3989794855664	6.94820605781098	6.94820605781098	5.0367939196623	5.0367939196623	3.6151185033899	3.6151185033899	2.5697082555529	2.5697082555529	-2.81	181950.48592768	11.970782470829	4.94360027982214	2.22829339850801	121.815335843795	9.40112945800056	11.9570909904875	5.89072392202591	0	0	0	0	4.98397852094721	0	0	48.5309365476929	11.6298185601586	29.0840416183171	0	4.41715093705335	10.9029249320811	0	9.96795704189442	0	6.42082162292601	0	78.5114855971296	0	11.2573794865455	0	0	0	0	9.96795704189442	6.42082162292601	0	11.4541754137229	71.47446112046	0	22.1603044186265	0	41.82	0	0	0	0	6.42082162292601	28.0510283406524	5.563451491697	6.26316299563906	36.5286789139211	34.2334253157409	4.41715093705335	5.61629275321239	0	7.87539915947248	1.16394547325103	4.26109152470038	0.737482520786092	18.4232695146598	4.42251905391786	0	0	0.055555555555556	21	1	3	0	0	0	2	2	4	2	1	3	3	0	0	0	4	4.4137	83.0437	3.43403418255333
CHEMBL1253880	c1ccc(Cc2nnc(-c3c[nH]c4ccccc34)s2)cc1	4.35346986016629	0.83418855505165	4.35346986016629	0.83418855505165	0.61194036551077	291.379	278.275	291.083018416	102	0	0.149465119202435	-0.360452143007676	0.360452143007676	0.149465119202435	0.904761904761905	1.71428571428571	2.61904761904762	32.133574393494	10.1575220387643	2.11043828844393	-1.94737352730206	2.30624985184596	-1.85336464955508	7.14337419494873	1.0067079674222	1.68066946385798	877.100056165337	14.070703332936	11.2832849545466	12.0997815354743	10.3989794855664	6.82795280805258	7.64444938898031	4.91126248637027	5.97333428309905	3.48467460819307	4.44119852023817	2.45282646603472	3.35698688203888	-2.46	181950.48592768	12.2935556055586	5.14472936606269	2.34065090982154	125.84947139948	4.98397852094721	10.0152473937055	0	0	0	0	0	0	0	10.1973636166021	59.8677224256276	11.6298185601586	29.0840416183171	0	0	22.2397108100158	0	15.1813421375493	0	6.42082162292601	0	71.3652223763173	0	10.5710751885498	0	0	0	11.3367858779347	15.1813421375493	6.42082162292601	0	10.5710751885498	60.7941471877676	0	21.4740001206308	0	41.57	0	0	0	0	0	27.5162212259448	10.9496757061618	11.3367858779347	24.3959447769979	51.5795445483189	0	0	1.65805839002268	3.28449024034928	11.8904798647854	3.52208122613651	0	18.632649002566	2.84557460947342	0	0	0.058823529411765	21	1	3	0	0	0	2	2	4	3	1	4	3	0	0	0	4	4.2772	86.4497	4.53760200210104
CHEMBL4160014	c1ccc(Cn2cc(Cc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1	4.85721696973861	0.46894140526581	4.85721696973861	0.46894140526581	0.418552396114573	404.477	384.317	404.17494464	150	0	0.157241690121622	-0.247845250402328	0.247845250402328	0.157241690121622	0.612903225806452	1.2258064516129	1.90322580645161	15.4182485752052	10.0447991936568	2.14300460249706	-2.08765721040498	2.2773745372716	-2.03887653177287	5.76804410406389	0.648995523645528	1.44094408363756	1267.43950308529	20.8822581208076	16.8350994424069	16.8350994424069	15.3484692283495	10.1238467584574	10.1238467584574	7.227129938917	7.227129938917	4.93777408945281	4.93777408945281	3.45138040938504	3.45138040938504	-4.19	29676562.8358973	18.8143589922677	8.66864219386946	4.37825302698588	179.812396690103	0	11.3878559896969	5.82440449799993	0	0	0	0	9.66578145609239	0	15.2960454249031	96.208891122579	5.563451491697	17.3237465550071	18.659506023687	0	0	0	30.1752119766504	0	12.9655780288386	0	114.274133583083	0	22.5147589730909	0	0	0	0	30.1752119766504	12.9655780288386	0	17.0817839845454	97.1923495985373	0	22.5147589730909	0	69.38	0	0	0	0	18.7899825268385	28.2086869679394	5.563451491697	0	89.7414183967592	32.6421646574812	4.98397852094721	1.82791719156799	0	4.85721696973861	17.4600139643272	5.55865882587179	0.616014161837575	30.2679685201083	2.40312555114638	0.675751482068845	0	0.08	31	0	6	0	0	0	3	2	5	6	0	6	6	0	0	0	5	4.4362	119.071	4.80687540164554
CHEMBL458372	c1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1	4.68555240614765	0.616900982615268	4.68555240614765	0.616900982615268	0.333012870675496	352.401	336.273	352.143644512	130	0	0.168440127395307	-0.336466604344157	0.336466604344157	0.168440127395307	0.666666666666667	1.18518518518519	1.74074074074074	15.2999077791153	10.3030474576714	2.1624399682361	-2.02965041817175	2.16768562595419	-2.10262059505725	6.10590984472948	1.18971302127011	1.63678736779079	1107.40973945972	18.0538309960614	14.347194285965	14.347194285965	13.3653059807551	8.65702492740208	8.65702492740208	6.14335750940208	6.14335750940208	4.29795169485023	4.29795169485023	2.98109493339242	2.98109493339242	-3.93	4358980.30496723	15.3347164263347	6.41866311043248	2.93134493336295	154.546800203117	9.96795704189442	0	17.3604939987706	0	0	0	5.42579139711039	9.96795704189442	5.10140752573972	0	42.4645694792313	36.3982024107697	0	27.7541891451486	0	33.4658741479193	0	19.9359140837888	5.10140752573972	0	5.42579139711039	90.5115808860008	0	0	5.42579139711039	5.68738627468356	0	0	25.6475990865595	0	0	11.6488089959999	83.9641794157407	0	22.066802870465	0	81.75	0	0	0	0	17.3604939987706	27.7541891451486	0	0	78.8627718900009	30.4631130066389	0	0	0	16.0368424036281	4.60413265306122	8.28592204165617	1.30312452758881	25.603311707399	0	0	0	0	27	3	6	0	0	0	3	2	5	4	3	6	4	0	0	0	5	4.3037	107.8911	3.60502328044544
CHEMBL2323951	c1ccc(Nc2n[nH]c3c2Cc2cc4c(cc2-3)OCO4)cc1	5.4690508105344	0.300468976708778	5.4690508105344	0.300468976708778	0.593620347599813	291.31	278.206	291.100776656	108	0	0.230800946336377	-0.453584104331551	0.453584104331551	0.230800946336377	1.04545454545455	1.86363636363636	2.72727272727273	16.6967247963472	10.0916165278615	2.27775474682469	-2.04131855978831	2.45135645801443	-1.94091589042158	5.81237525387098	0.173642402838627	1.54846028267458	871.110605601063	14.5182970901287	11.7193756231282	11.7193756231282	10.8821427331608	7.20530307724221	7.20530307724221	5.45618556720474	5.45618556720474	4.13864135167915	4.13864135167915	3.07516118868869	3.07516118868869	-2.95	365114.92002957	11.6817399221724	4.27120020105779	1.62118653921219	126.438028066347	14.7905145116064	0	17.3168864444028	6.79294230609983	0	0	5.09868180830104	0	5.09868180830104	0	18.1991012053848	29.8289197655434	23.2351108810036	5.69392799484846	9.4737259076001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	12.1097309101062	53.5914724626253	0	22.7564031531133	14.7905145116064	11.5052490525186	11.4990236665678	0	16.9903059227019	6.42082162292601	0	11.126902983394	42.4645694792313	0	11.2573794865455	0	59.17	0	0	0	0	6.79294230609983	40.6824738285579	11.126902983394	0	36.3982024107697	21.58051928907	9.4737259076001	10.9303774619607	0	0	10.9337773211136	5.66022985428739	2.50703290137859	14.1611952589273	0.840251558956916	0.300468976708778	0	0.117647058823529	22	2	5	1	1	2	2	1	3	4	2	5	2	0	0	0	5	3.4532	82.6774	4.65169513695184
CHEMBL4448847	c1ccc(Nc2nc(Nc3cn[nH]c3)nc3[nH]ccc23)cc1	4.54827853363568	0.495167705971277	4.54827853363568	0.495167705971277	0.46310730448993	291.318	278.214	291.123243416	108	0	0.230790687932677	-0.345918381286085	0.345918381286085	0.230790687932677	0.909090909090909	1.81818181818182	2.63636363636364	15.1870645778199	10.2768497541245	2.09200806084056	-2.08833757519299	2.2493927756492	-2.00918652656434	5.89757485540629	1.09098199692303	1.73601456422104	880.813195616071	14.7778101141225	11.5377932092065	11.5377932092065	10.8821427331608	6.81362548732741	6.81362548732741	4.73877633318954	4.73877633318954	3.2065942311381	3.2065942311381	2.19897489020137	2.19897489020137	-3.35	290286.601295468	12.3951690499176	5.2084947135075	2.3507849958711	125.372698783849	15.6175557289599	11.4650399986028	0	5.94833928098649	0	0	5.09868180830104	0	15.0666388501955	0	18.1991012053848	18.1991012053848	18.0810734179097	17.2704540607614	0	34.1743760434212	0	25.1492991794437	0	0	10.6335772080127	54.9887331256089	0	0	10.6335772080127	23.1409746081887	0	0	25.1492991794437	0	0	0	54.9887331256089	0	11.0334014352325	0	94.31	0	0	0	0	5.94833928098649	28.2260367624347	0	12.3936871432262	42.5950459823827	35.7828763874564	0	0	0	12.1123996126228	14.0060147550628	2.53606885655497	1.23446853741497	11.8508545497579	5.26019368858655	0	0	0	22	4	7	0	0	0	1	3	4	5	4	7	4	0	0	0	4	3.1682	85.4838	5.34969247686806
CHEMBL3088339	c1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1	5.40225535886333	0.72694030119445	5.40225535886333	0.72694030119445	0.801880306865748	313.386	298.266	313.0997311	112	0	0.189432840019458	-0.377775857595172	0.377775857595172	0.189432840019458	1.09090909090909	1.90909090909091	2.72727272727273	32.1335551994013	10.3103303233756	2.18108707360188	-2.27053494335398	2.31060679345207	-2.36461532761983	7.21469665470604	0.122217639959357	1.67836789948483	769.958671759268	14.7778101141225	11.8978797028115	12.7143762837392	10.8989794855664	7.16316946245434	7.97966604338207	4.96049913813998	5.93801994550588	3.51176513951785	4.39057105699077	2.44737079995699	3.26977686600254	-2.25	273060.255119094	13.415499335829	5.86017422034844	2.60178775510204	131.346647457923	14.9535612886569	11.8440207923808	15.7798176772949	0	0	0	0	14.9519355628416	0	0	29.5358870833196	12.1327341369232	18.7768990865087	13.2137639290258	4.73686295380005	38.3206905475295	0	14.9519355628416	0	0	36.5199750757078	36.6591554170726	0	0	10.2166983348568	16.6368075323579	0	11.3367858779347	41.2552123036926	4.73686295380005	0	0	36.6591554170726	0	10.3470971372368	0	63.17	0	0	0	0	0	53.2871814104457	11.3367858779347	6.32732007476454	30.331835342308	25.1686338976984	4.73686295380005	5.40225535886333	1.5390235260771	16.5615691137566	4.14972938712522	1.87061938355589	0.894131183337533	10.0099610790331	1.60873677248677	3.13064086243109	0	0.266666666666667	22	1	6	0	1	1	1	2	3	7	1	7	3	0	1	1	4	2.6665	87.9667	4.76955107862173
CHEMBL495289	c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)CO2)cc1	6.48041938574226	-0.560078965964799	6.48041938574226	0.020624790039473	0.591054155144036	389.495	362.279	389.199093724	150	0	0.141427763091162	-0.49227482054451	0.49227482054451	0.141427763091162	0.827586206896552	1.41379310344828	1.96551724137931	16.5918513346307	9.85726817422944	2.39971921477585	-2.4081776265754	2.36515357550875	-2.48167798499872	5.36696879370793	-0.175150920696136	1.30524289498154	805.51142410631	19.7799638252356	16.4978830843583	16.4978830843583	14.3669399550148	10.1191835149202	10.1191835149202	7.16872123389419	7.16872123389419	5.18090917375836	5.18090917375836	3.61361895692831	3.61361895692831	-2.66	7498889.62653046	19.6475667409666	9.70016333560691	4.8517933093009	171.984853051001	19.5273774654065	17.9574446087805	0	0	0	0	0	0	0	0	78.8627718900009	23.2596371203172	13.0895128118252	19.3177303167741	14.2105888614001	0	0	5.31678860400633	0	11.705017198732	32.9101587053639	102.122409010318	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	39.0141250931122	15.0747767185838	0	11.126902983394	90.9955060269242	0	0	0	39.72	5.60105081098369	0	0	6.1039663877483	19.8206458935388	29.965927628503	0	0	66.7300377530777	29.5822568778528	14.2105888614001	18.4293132079887	0	0	3.40224970080625	1.67856971099813	0.890792163987372	30.5141100934178	0.020624790039473	3.14767366609561	0	0.28	29	1	4	0	1	1	3	0	3	4	1	4	8	0	1	1	4	4.0142	114.1627	5.00436480540245
CHEMBL493285	c1ccc(OCCNC[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1	6.68270919421488	-0.589627721656717	6.68270919421488	0.040844881162342	0.591054155144036	389.495	362.279	389.199093724	150	0	0.141839951176536	-0.492274820544432	0.492274820544432	0.141839951176536	0.827586206896552	1.41379310344828	2.03448275862069	16.5931476554909	9.85551111167847	2.40870822306546	-2.4172719363182	2.37144979509725	-2.49247974414905	5.36808597068879	-0.182578307516461	1.3830580505216	815.51142410631	19.7799638252356	16.4978830843583	16.4978830843583	14.3669399550148	10.1191835149202	10.1191835149202	7.17969227535981	7.17969227535981	5.11990493979429	5.11990493979429	3.6922459961678	3.6922459961678	-2.66	7377136.27886783	19.6475667409666	9.70016333560691	4.8517933093009	171.984853051001	19.5273774654065	17.9574446087805	0	0	0	0	0	0	0	0	78.8627718900009	23.2596371203172	13.0895128118252	19.3177303167741	14.2105888614001	0	0	5.31678860400633	0	11.705017198732	32.9101587053639	102.122409010318	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	39.0141250931122	15.0747767185838	0	11.126902983394	90.9955060269242	0	0	0	39.72	5.60105081098369	0	0	6.1039663877483	26.3654022994513	23.4211712225905	0	0	66.7300377530777	29.5822568778528	14.2105888614001	18.4601490486576	0	0	3.43605859473419	1.63872586020509	0.887705433713662	30.548063634273	-0.040844881162342	3.15347564291214	0	0.28	29	1	4	0	1	1	3	0	3	4	1	4	8	0	1	1	4	4.0142	114.1627	6
CHEMBL492785	c1ccc(OCCNC[C@@H]2COC[C@@H](c3ccccc3)O2)cc1	6.10900549051117	0.025295147890296	6.10900549051117	0.025295147890296	0.798038714418574	313.397	290.213	313.167793596	122	0	0.118859496695178	-0.492274820544471	0.492274820544471	0.118859496695178	0.956521739130435	1.69565217391304	2.47826086956522	16.5827955281539	10.0995273815882	2.23269488527645	-2.30290162733341	2.22553287125927	-2.39454449558966	5.20497275268734	-0.137866239373025	1.35353000522519	561.342112790148	15.7444299193029	13.1884820075998	13.1884820075998	11.415816237972	8.08344806202627	8.08344806202627	5.56051264194709	5.56051264194709	3.76382465934198	3.76382465934198	2.58774114164239	2.58774114164239	-1.88	304399.401112921	15.9946303324912	8.67403181982852	5.06347744506131	136.927758844937	19.5273774654065	18.4603601855451	0	0	0	0	0	0	0	0	48.5309365476929	17.6961856286202	13.0895128118252	19.3177303167741	14.2105888614001	0	0	5.31678860400633	0	12.2079327754966	32.9101587053639	66.2271221763131	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	39.0141250931122	9.4737259076001	0	11.6674178794453	60.6636706846161	0	0	0	39.72	0	0	0	12.2079327754966	19.8206458935388	18.8390246451091	5.563451491697	0	48.5309365476929	17.4495227409296	14.2105888614001	17.4395112908443	0	0	3.36737111048123	1.17093605019016	0.898788285219979	20.0794912226224	0.100000153349269	3.44390188729266	0	0.368421052631579	23	1	4	0	1	1	2	0	2	4	1	4	7	0	1	1	3	2.8117	89.6817000000001	3.80134291304558
CHEMBL449057	c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1	5.90671568203855	0.049874037266194	5.90671568203855	0.049874037266194	0.798038714418574	313.397	290.213	313.167793596	122	0	0.118859496695178	-0.49227482054451	0.49227482054451	0.118859496695178	0.91304347826087	1.65217391304348	2.34782608695652	16.5821508703189	10.1023696085651	2.22406023545747	-2.29574618362987	2.21733213895251	-2.3923064130277	5.20482878243379	-0.133080244806523	1.29075397191575	553.342112790148	15.7444299193029	13.1884820075998	13.1884820075998	11.415816237972	8.08344806202627	8.08344806202627	5.55363906656054	5.55363906656054	3.80074269626416	3.80074269626416	2.54199429235367	2.54199429235367	-1.88	307315.070394133	15.9946303324912	8.67403181982852	5.06347744506131	136.927758844937	19.5273774654065	18.4603601855451	0	0	0	0	0	0	0	0	48.5309365476929	17.6961856286202	13.0895128118252	19.3177303167741	14.2105888614001	0	0	5.31678860400633	0	12.2079327754966	32.9101587053639	66.2271221763131	0	5.74951183328391	10.0536515578064	0	5.74951183328391	0	39.0141250931122	9.4737259076001	0	11.6674178794453	60.6636706846161	0	0	0	39.72	0	0	0	12.2079327754966	19.8206458935388	18.8390246451091	5.563451491697	0	48.5309365476929	17.4495227409296	14.2105888614001	17.4239567321353	0	0	3.349957404258	1.17608359774073	0.900233913731319	20.0622170190368	0.153288415363111	3.43426291773469	0	0.368421052631579	23	1	4	0	1	1	2	0	2	4	1	4	7	0	1	1	3	2.8117	89.6817000000001	3.72124639904717
CHEMBL1087017	c1ccc2c(-c3coc(-c4ccncc4)n3)c[nH]c2c1	5.57063421201814	0.604334372637944	5.57063421201814	0.604334372637944	0.595313607797998	261.284	250.196	261.090211972	96	0	0.226112969302838	-0.443836110940543	0.443836110940543	0.226112969302838	1	1.85	2.75	16.3421479959022	10.1274759247051	2.11285015758156	-1.93136971835373	2.29396464706778	-1.7906878024532	5.94031592011476	0.574652378779103	1.82326231854595	861.467960422097	13.3635965517494	10.57617817336	10.57617817336	9.91581623797196	6.34083038945209	6.34083038945209	4.52172141599207	4.52172141599207	3.29665208375904	3.29665208375904	2.30796303276393	2.30796303276393	-2.88	117412.210648691	10.9894987134845	4.34596153846154	1.69919984415711	114.670041710344	9.40112945800056	11.9570909904875	0	5.89072392202591	0	0	4.98397852094721	4.98397852094721	0	0	18.1991012053848	18.1991012053848	40.6203586303143	0	4.41715093705335	10.9029249320811	0	14.9519355628416	0	0	0	61.2518961212479	0	22.7115549002684	0	0	0	0	14.9519355628416	0	0	0	65.6690470583013	0	33.6144798323494	0	54.71	0	0	0	0	5.89072392202591	27.7237559103235	0	18.6568501388652	36.5286789139211	21.0183026313032	4.41715093705335	5.57063421201814	0	11.7967198322294	1.14081328210296	3.88978772990678	0.604334372637944	11.9004649382838	7.09724563282103	0	0	0	20	1	4	0	0	0	1	3	4	3	1	4	2	0	0	0	4	3.8849	77.0267	3.52534674663794
CHEMBL1076804	c1ccc2c(-c3coc(C4CCNCC4)n3)c[nH]c2c1	5.72406013794407	0.453894452842865	5.72406013794407	0.453894452842865	0.748790826181144	267.332	250.196	267.137162164	102	0	0.197268380334888	-0.448025012076178	0.448025012076178	0.197268380334888	1.15	2	2.9	16.3426872851191	9.98167414723992	2.2063250827757	-2.18716992196838	2.30819085077692	-2.26245999148262	5.93791076957518	0.373993834167109	1.70258500934241	721.989256941067	13.3635965517494	11.2253408950374	11.2253408950374	9.91581623797196	7.14269417081056	7.14269417081056	5.34319148372599	5.34319148372599	4.07553760301927	4.07553760301927	2.95114179626015	2.95114179626015	-2.07	117412.210648691	11.7315595406069	4.79595474081466	1.92669785682997	116.762041125396	14.7179180620069	11.9570909904875	5.89072392202591	0	0	0	0	4.98397852094721	0	0	18.1991012053848	31.9975231261388	28.5811260415525	0	4.41715093705335	10.9029249320811	0	15.2847456459007	0	18.7595492920134	13.0895128118252	42.6161987631245	0	11.2573794865455	5.31678860400633	0	0	0	23.0574698537196	0	0	24.6502732140393	41.1426257781519	0	22.1603044186265	0	53.85	0	0	0	0	5.91790604616139	48.5959601838648	5.3862242144648	6.26316299563906	18.3295777085363	22.4335012618768	9.40112945800056	5.72406013794407	0	7.99585348954397	4.5608467410916	3.17540136579323	1.33517326992525	8.26986192470815	6.0033558515999	2.1021138860605	0	0.3125	20	2	4	0	1	1	1	2	3	3	2	4	2	0	1	1	4	3.2899	78.6404	3.39061905574929
CHEMBL1087021	c1ccc2c(-c3cocn3)c[nH]c2c1	4.96220828609221	0.86337962962963	4.96220828609221	0.86337962962963	0.631386875254045	184.198	176.134	184.063662876	68	0	0.180557553638069	-0.451107510692877	0.451107510692877	0.180557553638069	1.21428571428571	2.14285714285714	3	16.3316018091982	10.1298223434656	2.06200407161475	-1.9098605085799	2.26068546040622	-1.72142182597665	5.93704647295604	0.55795533482907	2.32556063034644	551.449017006105	9.38046888862398	7.3969137702912	7.3969137702912	6.94948974278318	4.39658588126224	4.39658588126224	3.12161705611655	3.12161705611655	2.29751792803387	2.29751792803387	1.6289812911553	1.6289812911553	-2.03	4614.30308848904	7.3809895988387	2.73426632938892	0.955835274823359	80.3932995233339	9.40112945800056	11.9570909904875	6.39363949879052	0	0	0	0	4.98397852094721	0	0	18.1991012053848	6.06636706846161	22.6632199953911	0	4.41715093705335	10.9029249320811	0	9.96795704189442	0	0	0	43.1191143398891	0	11.2573794865455	0	0	0	0	9.96795704189442	0	0	0	47.5362652769424	0	22.1603044186265	0	41.82	0	0	0	0	0	16.7740802041617	11.7798637132553	6.26316299563906	24.3959447769979	16.034324110356	4.41715093705335	4.96220828609221	0	7.31693594104308	1.16796296296296	3.05768518518519	0	8.12492984693878	5.03694444444444	0	0	0	14	1	3	0	0	0	1	2	3	2	1	3	1	0	0	0	3	2.8229	53.7957	3.49322446339336
CHEMBL1254059	c1ccc2c(-c3nnc(-c4ccc5c(c4)OCO5)s3)c[nH]c2c1	5.42651608831218	0.273308625168918	5.42651608831218	0.273308625168918	0.604109059858708	321.361	310.273	321.057197592	112	0	0.230800682044387	-0.453595046506659	0.453595046506659	0.230800682044387	0.956521739130435	1.82608695652174	2.82608695652174	32.1335747745087	10.1673635728411	2.16711348009503	-1.97775000619507	2.38415081610648	-1.92388300851477	7.17569983824872	0.173670973689322	1.57771275098912	1021.54069811551	15.2254038713152	11.9450809970951	12.7615775780228	11.3821427331608	7.18379485570915	8.00029143663687	5.22834175951232	6.20586256687823	3.86417161204082	4.86978472250259	2.72675811351761	3.59685723292826	-2.86	649483.932686339	12.66102311221	4.82214430201188	1.99122560625889	135.070730704965	14.4577044285473	10.0152473937055	11.4990236665678	6.79294230609983	0	0	0	0	0	10.1973636166021	29.5358870833196	24.2654682738464	28.2266714870881	0	9.4737259076001	22.2397108100158	0	15.1813421375493	0	0	6.79294230609983	48.6614130508444	0	32.6411740436673	9.4737259076001	0	11.4990236665678	11.3367858779347	21.9742844436491	0	0	0	48.6614130508444	0	32.0450753091806	0	60.03	0	0	0	6.79294230609983	0	43.5440989757484	0	11.3367858779347	36.5286789139211	27.3140762744725	9.4737259076001	10.7691438950272	1.56540627362056	3.27200937473755	11.6044122679936	3.15765197346411	1.52913113431782	14.0148443774809	1.98075874485597	0.273308625168918	0	0.058823529411765	23	1	5	0	1	1	2	2	4	5	1	6	2	0	0	0	5	4.0821	88.7607	3.80161786999171
CHEMBL1253686	c1ccc2c(-c3nnc(-c4ccncc4)s3)c[nH]c2c1	4.31327853363568	0.9098899281935	4.31327853363568	0.9098899281935	0.607284745186946	278.34	268.26	278.06261732	96	0	0.14977857784058	-0.360452141599511	0.360452141599511	0.14977857784058	0.9	1.7	2.6	32.1335745420087	10.1673854305938	2.11636392012253	-1.92472002009689	2.3316895108671	-1.76648264005727	7.17564278783856	1.09902807768101	1.82326231854595	863.619488990132	13.3635965517494	10.4460414996704	11.2625380805981	9.91581623797196	6.22057713969369	7.03707372062142	4.39618998270004	5.37371079006595	3.171922773404	4.17753588386577	2.19167902729016	3.07089396334592	-2.53	117412.210648691	11.3095263816196	4.53851687814896	1.79582020666508	118.70417726603	4.98397852094721	10.0152473937055	0	0	0	0	4.98397852094721	0	0	10.1973636166021	29.5358870833196	18.1991012053848	40.6203586303143	0	0	22.2397108100158	0	20.1653206584965	0	0	0	54.9887331256089	0	21.1421503770995	0	0	0	11.3367858779347	20.1653206584965	0	0	0	54.9887331256089	0	32.0450753091806	0	54.46	0	0	0	0	0	26.6588510947158	5.3862242144648	23.7304730211609	30.4623118454595	32.2980547954197	0	0	1.58854308390023	7.28451461680989	11.595712186109	3.2547763920383	0	12.0902351102414	5.51955194423448	0	0	0	20	1	4	0	0	0	1	3	4	4	1	5	2	0	0	0	4	3.7484	80.4327	4.40671393297954
CHEMBL2315720	c1ccc2c(NCCc3c[nH]c4ccccc34)ncnc2c1	4.35801642416226	0.836165910808768	4.35801642416226	0.836165910808768	0.600838230895894	288.354	272.226	288.137496512	108	0	0.136799146756722	-0.369122926531206	0.369122926531206	0.136799146756722	0.909090909090909	1.72727272727273	2.68181818181818	15.0076866034455	10.114823915713	2.0448597760827	-2.07331697120609	2.20013228063324	-2.06380638342027	5.8832135882903	1.01380619663324	1.52722001656138	921.088825437662	14.7778101141225	12.0821434452693	12.0821434452693	10.915816237972	7.40276896374971	7.40276896374971	5.27569881946907	5.27569881946907	3.9045279502653	3.9045279502653	2.79969963226484	2.79969963226484	-2.88	275020.189611251	12.8302178156954	5.48386225309111	2.28540318212343	127.78002918434	10.3007671249535	12.1451828525996	0	0	0	0	0	9.96795704189442	0	0	30.331835342308	30.1833743200078	29.0307491240715	5.51670071761626	0	27.6237126419971	0	14.9519355628416	0	6.42082162292601	11.8615450099189	66.6185516857675	0	0	5.31678860400633	5.81786277783503	0	0	21.4966919687542	6.42082162292601	0	5.563451491697	61.0551001940705	0	21.8058498641621	0	53.6	0	0	0	0	0	29.6863657387547	16.4663764237781	6.32732007476454	30.331835342308	44.6646689438459	0	0	0	11.9557230691353	5.77356533971613	3.47087205586755	0.89392710170488	16.4277484071631	4.64199811560427	0.836165910808768	0	0.111111111111111	22	2	4	0	0	0	2	2	4	3	2	4	4	0	0	0	4	3.7657	90.0304	4.70996538863748
CHEMBL2323956	c1ccc2c(c1)Cc1c(Nc3ccc4c(c3)OCCO4)n[nH]c1-2	5.63338594427925	0.58687069927961	5.63338594427925	0.58687069927961	0.59493583792924	305.337	290.217	305.11642672	114	0	0.162929256298564	-0.486144857102794	0.486144857102794	0.162929256298564	1	1.8695652173913	2.82608695652174	16.562603190846	10.1147365767878	2.238638219801	-2.18591965733394	2.39758170907345	-2.14809560991363	5.79371710410543	0.171469074837299	1.47573395361879	901.032398045385	15.2254038713152	12.4264824043147	12.4264824043147	11.3821427331608	7.70530307724221	7.70530307724221	5.7431284037769	5.7431284037769	4.32597673401806	4.32597673401806	3.23008451658214	3.23008451658214	-2.95	576412.839814855	12.5798127169229	4.77571997976304	1.96776381536811	132.802970180744	14.7905145116064	13.2137639290258	17.3168864444028	0	0	0	5.09868180830104	0	5.09868180830104	0	24.2654682738464	17.6961856286202	29.3014779494652	5.69392799484846	9.4737259076001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	18.5305525330322	53.5914724626253	0	22.7564031531133	14.7905145116064	11.5052490525186	11.4990236665678	0	23.4111275456279	6.42082162292601	0	11.126902983394	42.4645694792313	0	11.2573794865455	0	59.17	0	0	0	0	13.2137639290258	35.1190223368609	16.690354475091	0	18.1991012053848	39.7796204944549	9.4737259076001	11.1887604509588	0	0	10.9837407879819	5.84058989169334	2.43616376977533	14.2974061798689	0.897710144242882	1.18896210881229	0	0.166666666666667	23	2	5	1	1	2	2	1	3	4	2	5	2	0	0	0	5	3.4957	87.5444	4.59516628338006
CHEMBL2323955	c1ccc2c(c1)Cc1c(Nc3ccc4c(c3)OCO4)n[nH]c1-2	5.41116372205703	0.283629958538869	5.41116372205703	0.283629958538869	0.593620347599813	291.31	278.206	291.100776656	108	0	0.230802143324211	-0.453593031409586	0.453593031409586	0.230802143324211	1.04545454545455	1.95454545454545	2.95454545454545	16.6967175001838	10.1147604035129	2.23949119208946	-2.05554395520257	2.4003439919152	-1.9456187962495	5.79379242093284	0.17367599437658	1.49781872501187	885.360605601063	14.5182970901287	11.7193756231282	11.7193756231282	10.8821427331608	7.20530307724221	7.20530307724221	5.45273124351079	5.45273124351079	4.15637038565055	4.15637038565055	3.08326770982738	3.08326770982738	-2.95	367168.292287397	11.6817399221724	4.27120020105779	1.62118653921219	126.438028066347	14.7905145116064	0	17.3168864444028	6.79294230609983	0	0	5.09868180830104	0	5.09868180830104	0	24.2654682738464	17.6961856286202	29.3014779494652	5.69392799484846	9.4737259076001	11.5052490525186	0	10.1973636166021	0	6.42082162292601	12.1097309101062	53.5914724626253	0	22.7564031531133	14.7905145116064	11.5052490525186	11.4990236665678	0	16.9903059227019	6.42082162292601	0	11.126902983394	42.4645694792313	0	11.2573794865455	0	59.17	0	0	0	6.79294230609983	0	35.1190223368609	16.690354475091	0	18.1991012053848	39.7796204944549	9.4737259076001	10.7443160065143	0	0	10.934814106198	5.82948116129168	2.41272626977533	14.2306556867722	0.897710144242882	0.283629958538869	0	0.117647058823529	22	2	5	1	1	2	2	1	3	4	2	5	2	0	0	0	5	3.4532	82.6774	4.6252516539899
CHEMBL1254724	c1ccc2c(c1)c(NCCCCN1CCCCC1)cc1c3ccccc3c(NCCCCN3CCCCC3)cc21	3.83403148782889	1.02613213340892	3.83403148782889	1.02613213340892	0.140337357937258	536.808	488.424	536.387897536	212	0	0.042603769546618	-0.384525839662465	0.384525839662465	0.042603769546618	0.45	0.85	1.275	15.1227393183457	9.94289253824269	2.1342727341079	-2.2589435416274	2.38825034455193	-2.30266382539954	6.22706156990733	0.225273098101463	1.17398012919029	1277.23748191319	26.9867061274927	24.395851944254	24.395851944254	19.8653059807551	16.1638744540461	16.1638744540461	12.1069121064652	12.1069121064652	9.21283976722682	9.21283976722682	6.97651182097551	6.97651182097551	-2.82	2571637780.92056	27.35478839924	13.6953120041753	6.55554732675751	240.653084174406	20.4333966697136	0	0	0	0	0	0	0	0	0	61.3725797935449	124.312742413666	35.2367337901219	0	0	43.6921178361559	0	9.79981946170096	0	64.2082162292601	62.9916284553133	60.6636706846161	0	0	10.6335772080127	11.3747725493671	0	0	62.1578707090015	0	0	64.2082162292601	60.6636706846161	0	32.3173452867888	0	30.54	0	0	0	0	0	13.0895128118252	147.168872500891	0	0	81.0970673543297	0	0	0	5.30831469759617	15.7037605085082	2.53638418090986	0	22.7270750933189	13.3203225463723	9.73747630662791	0	0.5	40	2	4	0	2	2	4	0	4	4	2	4	12	0	2	2	6	8.50220000000001	174.9894	6.09691001300806
CHEMBL1254642	c1ccc2c(c1)ccc1c3ccccc3c(NCCCCN3CCCCC3)cc21	3.76371638007055	1.0358204994961	3.76371638007055	1.0358204994961	0.290498177133299	382.551	352.311	382.24089896	148	0	0.042603738793483	-0.384525839756213	0.384525839756213	0.042603738793483	0.655172413793103	1.37931034482759	2.24137931034483	15.1170985478392	9.95637125368578	2.10230886478113	-2.25809331971509	2.35355523805581	-2.30257026103701	6.19991722188667	0.22527340151479	1.38970550897663	1125.30179966789	19.4680445584345	17.1620275872648	17.1620275872648	14.3989794855664	11.1949710987356	11.1949710987356	8.38771496981015	8.38771496981015	6.43202509242779	6.43202509242779	4.87363678009787	4.87363678009787	-2.58	9288812.80751926	18.4486880019849	8.42413925005352	3.81933617058391	173.064740444554	10.2166983348568	0	0	0	0	0	0	0	0	0	67.0844923075421	78.3150438502273	17.6183668950609	0	0	38.0047315614723	0	4.89990973085048	0	32.1041081146301	31.4958142276566	66.7300377530777	0	0	5.31678860400633	5.68738627468356	0	0	31.0789353545008	0	0	32.1041081146301	66.7300377530777	0	32.3173452867888	0	15.27	0	0	0	0	0	6.54475640591258	89.7431088938401	0	0	76.9467360879345	0	0	0	2.63994077247775	11.7610412424897	1.26613478416058	0	24.4194756220051	6.68669860725875	4.89337563827477	0	0.333333333333333	29	1	2	0	1	1	4	0	4	2	1	2	6	0	1	1	5	6.82420000000001	126.9747	5.43179827593301
CHEMBL1253685	c1cncc(-c2nnc(-c3c[nH]c4ccccc34)s2)c1	4.30590891912321	0.8873899281935	4.30590891912321	0.8873899281935	0.607284745186946	278.34	268.26	278.06261732	96	0	0.149779391209419	-0.360452141599464	0.360452141599464	0.149779391209419	0.95	1.85	2.75	32.1335745428358	10.1673861744418	2.11760764211313	-1.92367918098196	2.33102035498565	-1.77147772496846	7.17562189150722	1.09782746015809	1.82326231854595	863.619488990132	13.3635965517494	10.4460414996704	11.2625380805981	9.91581623797196	6.22057713969369	7.03707372062142	4.40200165213684	5.37952245950275	3.15313916250746	4.15875227296923	2.18645508689487	3.05033326887612	-2.53	117412.210648691	11.3095263816196	4.53851687814896	1.79582020666509	118.70417726603	4.98397852094721	10.0152473937055	0	0	0	0	4.98397852094721	0	0	10.1973636166021	29.5358870833196	18.1991012053848	40.6203586303143	0	0	22.2397108100158	0	20.1653206584965	0	0	0	54.9887331256089	0	21.1421503770995	0	0	0	11.3367858779347	20.1653206584965	0	0	0	54.9887331256089	0	32.0450753091806	0	54.46	0	0	0	0	0	26.6588510947158	5.3862242144648	23.7304730211609	30.4623118454595	32.2980547954197	0	0	1.576320861678	7.37792453671602	11.5429714138742	3.19903643864953	0	12.0926032253147	5.54447685710086	0	0	0	20	1	4	0	0	0	1	3	4	4	1	5	2	0	0	0	4	3.7484	80.4327	4.4294570601181