SMILES,QED,SA,pKi,Environment Reward,Total Reward,No Sterric Strain,No Problematic Functional Group
CCN(CC1CC(=O)N1)C(=O)C1=CC=C(F)C=C1,0.815608858,0.821926691,-4.081548027,-0.450422735,7.09910198,TRUE,TRUE
CCOC1=C(OC)C(C(=O)N(C)CC)=CC=C1N,0.811037902,0.855567837,-4.012530235,-0.352334752,0.893363015,TRUE,TRUE
CCOC1=C(Br)C=C(N2CCC2)C=C1C(=O)N(C)CC,0.824858834,0.848797105,-3.728369001,-0.061123319,1.234536601,TRUE,TRUE
CCN(CC1=CC=CC(N)=C1)C(=O)N1CCCC1=O,0.844080304,0.850719606,-3.71112487,-0.022735216,1.192278919,TRUE,TRUE
CCOC1=CC=C(C(=O)N2CC(C)C2)C(=O)NC1=O,0.84694991,0.858482445,-3.652803205,0.046218895,1.212696383,TRUE,TRUE
NCC1=CC=C(F)C=C1C(=O)NC1CCCC1,0.842485236,0.889140572,-3.652447434,0.072768118,3.473449828,TRUE,TRUE
C=CC1=CC=C(C(C)(C)C)C=CC(F)=CC=C1CNC(C)=O,0.873057304,0.825599034,-3.621860425,0.070385656,1.063133504,TRUE,TRUE
C=CC1=CC(OC)=C(OC)C(Cl)=C1Br,0.837287464,0.818112783,-3.570861184,0.078128806,0.358248791,TRUE,TRUE
COC1=C(OC)C=CC(C(C)CN(C)C)=CC=CC=C1,0.82075422,0.822731005,-3.560766463,0.076308505,3.941534038,TRUE,TRUE
COC1=C(OC)C(Br)=CC(S(=O)(=O)O)=C1,0.85987236,0.88284346,-3.546110487,0.190195077,1.725720861,TRUE,TRUE
COC1=C(OCN)C(C(=O)NC2CCCC2)=CC=CC=CC=C1,0.819300407,0.842092132,-3.539263529,0.115718753,3.899869806,TRUE,TRUE
CNC1=CC(C(C)NC(C)=O)=CC(F)=C1,0.801409643,0.822275423,-3.527266116,0.090008694,1.198996345,TRUE,TRUE
CCC1=C(OC)C(NCC(C)C)=CC(F)=C1,0.828162205,0.868754999,-3.489412831,0.201094117,1.362794044,TRUE,TRUE
CC=CC1=CC(OCCN)=C(C#N)C=C1,0.811108575,0.843550899,-3.413623014,0.234626203,0.523232431,TRUE,TRUE
CCCOC1=CC=C(F)C=C1C(=O)NC1CC1N,0.833159585,0.808346874,-3.389943264,0.245152938,2.158003907,TRUE,TRUE
CCN(CCO)C1=C(OC)C=C(C#N)C=C1,0.814220778,0.85956975,-3.380296167,0.287084105,1.47344344,TRUE,TRUE
CCN(CC)C(=O)C1=C2C=CC=CC=C2C(=O)O1,0.832753995,0.860715312,-3.373980218,0.313078832,1.963008184,TRUE,TRUE
COC1=CC=C(OC)C(OCCC2CCCN2C)=C1Cl,0.806859846,0.811948636,-3.352095454,0.260302771,2.213025088,TRUE,TRUE
CCOC1=C(C)C(OC)=CC=C1OC1=CC=C1N,0.868266289,0.802599312,-3.332474616,0.331980728,1.854897323,TRUE,TRUE
CCCN(CC)C(=O)C1=CC(C)=CC=CC=NN=C1C,0.846549655,0.818037158,-3.32063114,0.337545417,1.575168119,TRUE,TRUE
COC1=C(OC)C(Cl)=C(N)C(C2=CC=C2)=C1,0.822539026,0.803028345,-3.312350834,0.306806281,1.286217148,TRUE,TRUE
CCCN(C)C(=O)C1=CC=C(C=C(C)Cl)C=C1C#N,0.84261109,0.815263742,-3.268211109,0.383253467,0.68370486,TRUE,TRUE
CCN(C)C(=O)OC1=C(F)C(O)=C(I)C=C1,0.843016412,0.800654565,-3.264853769,0.372406952,0.716177457,TRUE,TRUE
CNC1=CC=CC(OC)=NC=CC(CNC(C)=O)=C1,0.868509937,0.839440681,-3.254867223,0.446673139,4.16549033,TRUE,TRUE
OCCCOC1=CC=C2C1=CC=CC(O)=C2F,0.801265693,0.875382559,-3.238872335,0.431365661,1.344248696,TRUE,TRUE
COC(C)CNC(=O)C1=CC=C(F)C(F)=C1,0.853428093,0.846185447,-3.233874746,0.459328538,4.260831683,TRUE,TRUE
CNC1=CC=CC(C(=O)N2CCC(CCl)C2)=C1F,0.85648288,0.803168235,-3.232325618,0.420915241,1.649250515,TRUE,TRUE
CN(C)C(=O)COCC1=CC=C(C2=NN2)C=C1,0.807686955,0.855896294,-3.218296692,0.438876301,2.328166154,TRUE,TRUE
CC=C(S)CN(CC)C(=O)C1=CC=C(Cl)C=C1C,0.829984554,0.809028094,-3.214612378,0.417990013,1.107084434,TRUE,TRUE
COC1=CC=CC=C1OCC1=CC=CC(O)=C1,0.877109219,0.942336576,-3.210648736,0.602386803,7.110699738,TRUE,TRUE
CCC(C)NC(=O)C1=CC(Cl)=C(C#N)C=C1Cl,0.915542962,0.823609184,-3.195551267,0.537190623,3.351540694,TRUE,TRUE
COC1=C(C)C=C(Cl)C(Cl)=CC=C(O)C(F)=C1F,0.83075158,0.820511947,-3.190525433,0.454327838,3.33084632,TRUE,TRUE
CNC(=O)C1=CC=CC=C1C1=C(C)CCN(C)C1,0.864304454,0.844027619,-3.175778446,0.526143371,1.735456354,TRUE,TRUE
CC1=C(OCC(=O)N2CCOC(C)C2)C=CC=N1,0.803283157,0.817508302,-3.160813875,0.453567327,6.131646558,TRUE,TRUE
CC(C)C(=O)N(C)C1=C(F)C=C(Br)C=N1,0.830785571,0.811200068,-3.160244113,0.47533127,1.673749581,TRUE,TRUE
CC(C)C1=CC(O)=CC=C1C1=CC=CC=C1F,0.814068514,0.902525426,-3.158418292,0.551765391,4.066542805,TRUE,TRUE
CC=CC1=CC=CC2=C1C(=O)N(CC)N=C2OC,0.832657878,0.816670696,-3.152251912,0.490666406,0.865509153,TRUE,TRUE
CCS(=O)(=O)C1=C(Cl)C=C(OC)C(F)=C1,0.828998786,0.874570876,-3.151458313,0.545701093,3.071321815,TRUE,TRUE
CN(C(=O)C1=CC=C(F)C(F)=C1)C1=CC=NC=C1,0.818117715,0.888813465,-3.143876412,0.556644512,6.770107451,TRUE,TRUE
CCCN1CCCN(C(=O)C2=C(F)C=CC=C2)CC1,0.836596041,0.919981172,-3.138765045,0.611401911,4.860811952,TRUE,TRUE
CNC(=O)C1=CC=C(C(=O)NC2CCCN(C)C2)C=C1,0.860254322,0.85942034,-3.135383947,0.577880458,4.029245106,TRUE,TRUE
CCC1=CC(C(=O)N(C)CC2=CC=C(CC)O2)=CC=C1,0.830892433,0.883362042,-3.130974678,0.576869541,5.772733289,TRUE,TRUE
CC(C)(C)C1=CC(F)=CC(NC2=CC=NC=C2)=C1,0.853284534,0.881944235,-3.119627921,0.609190592,3.603710284,TRUE,TRUE
CC(=O)NC1=CC2=C(OCCO2)C(Br)=C1,0.851917067,0.866846137,-3.104603515,0.607749433,2.103896509,TRUE,TRUE
N#CC1=CC(C=CCO)=C(Cl)C=C1F,0.816283162,0.811234186,-3.103451613,0.517655479,0.870181137,TRUE,TRUE
CCCOC1=NC2=C(C=CC=C2OC)C(F)=C1,0.81521223,0.874493136,-3.103333397,0.579961713,1.229802405,TRUE,TRUE
COC1=CC(Cl)=C(O)C(Br)=C2N=C(N)C=C12,0.849737631,0.809208667,-3.083876543,0.568659498,1.395238525,TRUE,TRUE
CCC1=CC(I)=CC=C1OCC(O)CC,0.845355331,0.814136859,-3.082369603,0.57071233,2.644356981,TRUE,TRUE
CCC(F)=C(OC1=C(F)C(O)=CC=C1C)C1=CC=CC=C1,0.80575744,0.803748351,-3.080066216,0.523029319,0.887913926,TRUE,TRUE
CNC1=CC=C(O)C(C)=CC(OC)=CC=C1OC,0.864484577,0.86331005,-3.073147351,0.64823702,4.172277292,TRUE,TRUE
CCNCC1=CC(C(F)F)=CC=C1C(=O)NC(C)C,0.834227995,0.854965401,-3.072260919,0.610522221,3.445730477,TRUE,TRUE
CCNC1CCN(C(=O)C2=CC=CC=C2)C1,0.833760575,0.869597729,-3.054375969,0.642572079,3.181999247,TRUE,TRUE
COC1=CC(C)=C(OC)C=C1N(CCN)C(C)=O,0.858132305,0.848378735,-3.038761126,0.661339658,1.961196667,TRUE,TRUE
CC(=O)NC(CCCN(C)C)C1=CC(C)=CC(F)=C1,0.85822759,0.813326398,-3.027158205,0.637985526,4.126673569,TRUE,TRUE
C1=CC(OC2=CC=C(N3C=CC=N3)C=C2N2CCC2)=C1,0.851163989,0.818816135,-3.025700402,0.637869465,10.32530907,TRUE,TRUE
COC1=CC=CC=C1C1=CC=C(C2=NCC2)O1,0.806865464,0.854475979,-3.013871056,0.64106013,3.424685934,TRUE,TRUE
CCCN(CC)C(CNC(C)=O)C1=CC=C(F)C=C1,0.822730828,0.828937153,-2.998180339,0.647077385,3.901954164,TRUE,TRUE
CC1=CC=CC=C1SCC1=C(C)C(=O)NC=C1,0.841688165,0.850392175,-2.997105664,0.688564419,2.430046142,TRUE,TRUE
CC(C)N(CCN(C)C)C(=O)N(C)C1CCNCC1,0.81181637,0.811746699,-2.996997997,0.620154815,1.388926828,TRUE,TRUE
CCN(CC)C1=CC=C(CNC)C=C1F,0.802439425,0.876678059,-2.990811243,0.681895984,1.457034292,TRUE,TRUE
C=CC1=CC=C(OC)C=CC(C(=O)N(C)CC)=CC=C1OC,0.834389897,0.844007747,-2.986846369,0.685141019,1.499577962,TRUE,TRUE
CC(=O)C1CN(C(=O)OC2=CC=CC(F)=CC=C(C(=O)NC(C)C)C=C2)C1,0.878663497,0.829951978,-2.981040303,0.721164917,12.1174211,TRUE,TRUE
CCN(CC)C1=C2C=CC2=CC(NC)=CC=C1O,0.865071482,0.847539619,-2.976965533,0.729235312,1.147811022,TRUE,TRUE
COC1=CC2=C1C(Br)=C(OC)C=CC=C2,0.831479557,0.814454196,-2.973320654,0.666202842,1.886136,TRUE,TRUE
CCCC(=O)N(C)C1=C(Cl)C(OC)=C(F)C(N)=C1,0.85917521,0.800487102,-2.970376912,0.682875143,1.450216847,TRUE,TRUE
CC(C)COC1=CC=CC=C2C(=CC=CC=C1O)N2C,0.915404401,0.817434076,-2.969114078,0.757314143,3.247651905,TRUE,TRUE
CCN(C)C(=O)C1=C(F)C(Br)=C(N)C(C)=C1,0.850512098,0.815757486,-2.967370398,0.69248893,1.681242988,TRUE,TRUE
CNC1=CC(CCC(C)CN(C)C(C)=O)=CC=C1,0.839286966,0.809008951,-2.967089002,0.674796659,1.786047051,TRUE,TRUE
CC=C(CNC(=O)C1=C(OC)C=C(F)C(Cl)=C1)OC,0.847271226,0.828487875,-2.962215528,0.707133317,1.48627382,TRUE,TRUE
CC1=NC=C2C(=O)N(CC(C)C)C(=O)C2=CS1,0.815358882,0.811913301,-2.949707708,0.671154218,5.073317459,TRUE,TRUE
CCCN(C)CC1=CC=CC(N)=CC(N)=CC=C1C(=O)N1CC1,0.817621194,0.825074116,-2.939256874,0.697028179,6.32927982,TRUE,TRUE
CCNC(=O)C1=CN=CC(C=C2C=C2OC)=C1,0.857039783,0.815684162,-2.931350617,0.734963072,1.981820557,TRUE,TRUE
CNC(=O)C1=CC2=C(C=C(F)C=CC=C2)C1=O,0.802962095,0.812557832,-2.928609318,0.680500352,2.774458416,TRUE,TRUE
CNC(=O)COC1=C(OC)C=CC(OC)=C1,0.805975598,0.929773246,-2.927783385,0.801555203,2.736995747,TRUE,TRUE
CCCOC1=CN=CN=C(NC(C)=O)C=C(Cl)C=C1OC,0.904528019,0.812667609,-2.908530104,0.802255268,5.427721735,TRUE,TRUE
CC=CC1=CC=C(C(=O)NCC)C(C(C)=O)=C1,0.809658517,0.867540391,-2.908504673,0.762283979,1.203774331,TRUE,TRUE
CCC1=CC(C=C2C=CC=CC=C2)=CC=C1O,0.804021288,0.806430453,-2.90850233,0.695539154,4.945526855,TRUE,TRUE
CC(C)C1=CC=NC=CC=CC=C2C(=C1)C(F)=C2N,0.831827773,0.811982626,-2.902606868,0.734793275,1.799058212,TRUE,TRUE
CCN(C)C(=O)C1=CC(C=C(C=C(C)C)NC)=CC=C1,0.834085493,0.801656934,-2.901166578,0.728165592,1.040020304,TRUE,TRUE
COC1=C(C(=O)N(C)CC(C)C)C2=CC=CC=C21,0.815774704,0.82861388,-2.898751822,0.739226505,3.076265083,TRUE,TRUE
CCOC1=CC=C(OC)C(N(C)C)=C2C(N)=CC=C12,0.917944919,0.85603585,-2.89749225,0.870078263,1.507318646,TRUE,TRUE
OC1=C(Br)C=CC=C1COC1=CC=C1,0.896182327,0.818423919,-2.897017836,0.811178154,4.884124936,TRUE,TRUE
CC1=NC=CC=C(Br)NC(=O)C2=CC=CC=C21,0.810254386,0.811557752,-2.892475761,0.72292612,1.498521434,TRUE,TRUE
COC1=CC=C(OC)C(C=C(N)C=CC(C)(C)O)=C1,0.800220821,0.804635688,-2.881374912,0.717071341,1.328176668,TRUE,TRUE
CCN(CC)C(=O)C1=CC=C(COC)C2=CC=C2N1,0.898089296,0.8323556,-2.877317571,0.846717069,1.735691223,TRUE,TRUE
CC1=CC=C1OCC1=CC(NC(=O)C(C)C)=CC=C1,0.874144044,0.847215978,-2.871074506,0.84387526,4.424764763,TRUE,TRUE
CNC1=NC(C(C)C)=CC=CC2=CC=C21,0.803721532,0.869677273,-2.867230533,0.799758015,1.914568318,TRUE,TRUE
CCCNS(=O)(=O)C(C)C1=CC=CC=C1OCC,0.828573286,0.810806753,-2.861854272,0.77111551,4.042530308,TRUE,TRUE
NC(=O)OC1=CC=CC(Cl)=C1OF,0.803969991,0.817168721,-2.851285569,0.763442887,1.697367021,TRUE,TRUE
CCCCN(C)C1=C(Cl)C=CC=C1O,0.829992072,0.862099773,-2.843325558,0.842356031,2.301283387,TRUE,TRUE
CC1=C(F)C(C#N)=C(C(=O)N(C)C2CC2)C=C1F,0.808438829,0.811883174,-2.836426176,0.777485571,8.769438582,TRUE,TRUE
CCC(=O)NCCC(=O)N(C)CC1=C(F)C(F)=CC=C1,0.866257522,0.876792547,-2.835197654,0.901442159,4.940456197,TRUE,TRUE
CN(C(=O)C1=CC=C1)C1=CC(F)=CC(Br)=C1,0.816051462,0.802451601,-2.829161558,0.782931248,1.727658086,TRUE,TRUE
CC1=C(O)C2=C(C=C(N)C=C2Cl)N1CC(C)C,0.803465685,0.809858927,-2.826910871,0.780003485,1.242525661,TRUE,TRUE
CCCCC1=CC2=C(C=CC=CC=C1C(=O)NC)O2,0.84988133,0.838493081,-2.823657279,0.858306876,2.408249592,TRUE,TRUE
CCC1=CC2=CC=C(Br)C(Cl)=C2C=C1CNC(C)=O,0.878216605,0.846102123,-2.821384447,0.896524023,1.669715934,TRUE,TRUE
CCOC1=CC=CC(C(N)=O)=CC=CC=CN=CC=C1,0.918062824,0.889315852,-2.816483912,0.984484508,11.74778272,TRUE,TRUE
CC(C)SC1=CC=CC=CC(S(=O)(=O)C(C)C)=CC(O)=C1,0.842608599,0.81310751,-2.807560083,0.84174577,2.805893158,TRUE,TRUE
CC(NC(=O)C1=C(Cl)C=CC(Br)=C1)C1CC1,0.90738796,0.848242335,-2.803059822,0.946160216,3.094789364,TRUE,TRUE
CC=C(C)C=CC1=CC=C(F)C=C1CC(=O)NC,0.81382018,0.825471651,-2.80230612,0.830575454,1.302294587,TRUE,TRUE
CCN(C)C1=CC=C(Cl)C(=O)N1CCC(C)C,0.809292617,0.802394311,-2.790596734,0.814679939,1.70339309,TRUE,TRUE
COC1=CC2=C(Cl)C(F)=C2C=C(S(=O)(=O)N(C)C)C=C1,0.874239063,0.864852349,-2.789272722,0.943408434,3.03563985,TRUE,TRUE
CCCN(C(=O)C1=CC=C(C(C)N)N=C1)C1CC1,0.86661859,0.801011777,-2.784478103,0.876742007,4.22716753,TRUE,TRUE
CCOC1=CC=CN=C(Cl)C=CC=C(O)C=CC=C1,0.885281912,0.874319862,-2.782639348,0.970552169,6.316552545,TRUE,TRUE
CCNC(=O)COC1=C(C)C(OC)=CC(Cl)=C1F,0.897002639,0.856721363,-2.772095255,0.975218491,3.086524297,TRUE,TRUE
CCOC1=CC=CC(C2=CC=NC(=O)N2CC)=C1,0.828717495,0.867708693,-2.771070758,0.918945173,1.911974346,TRUE,TRUE
CCCC1=C(N2CC2)C2=C(C3=C(C=CC=C3)NC2)N(CC)C1=O,0.881097543,0.800519171,-2.765613498,0.90959296,1.415568915,TRUE,TRUE
NCC1=CC(Cl)=CC=C1OC(=O)NC1CC1,0.850014349,0.87927919,-2.754970578,0.967912705,4.512053214,TRUE,TRUE
CNC(=O)OC1=CC=CC=C1OCC(C)(C)C,0.878930088,0.880700926,-2.753079292,1.000141465,4.089378009,TRUE,TRUE
COC1=CC=C(Br)C=C1SC1=CC(O)=C1,0.913228321,0.801489316,-2.751263336,0.957044045,2.222001655,TRUE,TRUE
CC(=O)N(C)CCC(N)CC(=O)C1=CC(Cl)=CC=C1,0.812962101,0.802364105,-2.74764728,0.861268669,4.14393495,TRUE,TRUE
CCCNC(C)=CC1=C(OC)C(OCC)=CC(Br)=C1,0.81295844,0.832491768,-2.746060633,0.892979319,1.242660158,TRUE,TRUE
COC1=CC=CC=C(OC)C2=CC=CC=C2NC1=O,0.899459026,0.869381115,-2.745260603,1.017169282,7.364442567,TRUE,TRUE
CNC(C)CCCC1=CC=CC=C1C(C)(C)C,0.812676425,0.829060191,-2.742556273,0.892770087,2.935402199,TRUE,TRUE
CCC1=NC=CC=C2C(OC)=CC(NC3CC(C)C3)=C21,0.912511633,0.837047207,-2.742255324,1.00089326,3.280856086,TRUE,TRUE
CCCN(CCN(C)C1=CN=C(C)C=C1)C(N)=O,0.834109098,0.833190646,-2.740341898,0.92054759,1.821300925,TRUE,TRUE
CCCC1=CC2=CC(O)=CC=C2OCO1,0.808137532,0.809377417,-2.73998681,0.871117883,1.501818389,TRUE,TRUE
CCC1=CC=C2C=CC=CC2=C(N)C=C(NC)C(=O)O1,0.879472184,0.804067043,-2.738640144,0.938488827,1.219749287,TRUE,TRUE
CC1CC1NC(=O)C1=CC=CC2=CC=C2O1,0.835953283,0.81045237,-2.737431097,0.902564299,8.512305683,TRUE,TRUE
CCCNC1=NC(N(C)C)=CC(F)=C1OC,0.835693106,0.821070563,-2.735426989,0.914926423,1.795894301,TRUE,TRUE
CNC(=O)C1=CC=CC=CC2=CC(OC)=CC=C21,0.86310013,0.810362087,-2.733826001,0.933225959,3.912371799,TRUE,TRUE
NCCOC1=C(Br)C=CC(F)=C1Br,0.871016094,0.827293117,-2.732233717,0.959665238,1.437178243,TRUE,TRUE
CC1(CN)CCN(C(=O)C2=CC=C(Br)C=C2)C1,0.909884369,0.806619993,-2.731923668,0.978170438,3.836550698,TRUE,TRUE
CCCN(C)CC(CN)=C(C)C1=CC=C(F)C(F)=C1,0.858943504,0.804312913,-2.730640447,0.926205713,1.824683941,TRUE,TRUE
CCN(CCC(N)=O)C(=O)C1=CC(S)=CC2=CC=C2O1,0.827625546,0.813647367,-2.730280764,0.904581893,1.448468752,TRUE,TRUE
CCC1CN(C(=O)C2=CC=CC=CC=C(S)C=C2)C1,0.816635572,0.837015717,-2.725851702,0.921389331,2.893258806,TRUE,TRUE
CCN1CCCC(OC2=CC=CC(N)=C2)C1=O,0.809124996,0.802309355,-2.717839203,0.887184891,2.333353264,TRUE,TRUE
CCC(N)CNC(=O)C1=C(F)C=C(Cl)C(C)=CC=CC=C1,0.895469946,0.800361542,-2.715733056,0.973688176,4.24706587,TRUE,TRUE
CCNC(C)CCN1CC2=C(C=CC=C2)C1,0.816098047,0.829596056,-2.711059951,0.928223896,3.512343524,TRUE,TRUE
CCCOC1=CC=C(NC)C(S(=O)(=O)N(C)C)=N1,0.841892985,0.817411107,-2.697773711,0.955120124,1.611294049,TRUE,TRUE
COC1=CC=CC1=CC=CC1=CC(N(C)C)=CC=C1,0.809093355,0.801528465,-2.696251416,0.907960148,3.757836306,TRUE,TRUE
O=C1C(CO)CCN1CC1=C(F)C=CC=C1,0.83514421,0.819764871,-2.696120414,0.95237841,4.993569481,TRUE,TRUE
CCCC(NC(=O)C1=CC(C)=C(F)C=C1)C(C)C,0.849269167,0.845862902,-2.692937349,0.995784463,3.620077073,TRUE,TRUE
CC=CC1=C2C(=CC=C1)C=CC=C2CCNC,0.837424095,0.851499841,-2.688319758,0.994193922,1.507910381,TRUE,TRUE
CNCCC1=C(C)OCC2=CC(C)=CC=C2C1=O,0.889184029,0.805951004,-2.68464112,1.004083657,3.107286905,TRUE,TRUE
CCC1=CC(C2=CC(Cl)=CC=C2)=C1CNC(C)=O,0.881938667,0.818381465,-2.683063912,1.010845964,2.314754819,TRUE,TRUE
CN1C(=O)C(Cl)=C(Cl)C=C1NC1=CC(F)=CC=C1C#N,0.923822187,0.813331293,-2.681677439,1.049065784,3.294599019,TRUE,TRUE
CNC1=CC=CC=C1C(C)(C)S(=O)(=O)NC1CC1,0.858964447,0.832783863,-2.672585566,1.012752487,3.556572035,TRUE,TRUE
CNC1=CC(OCCN)=CC2=C1C(F)=CN=C2,0.847239715,0.81742038,-2.668323182,0.989926657,1.351224383,TRUE,TRUE
CCCOC1=CC(OC)=C(C)C(CN)=C1CCC,0.809013926,0.845233974,-2.663923004,0.98391464,2.236166365,TRUE,TRUE
O=C(NC1(CO)CC1)C1=CC(Br)=CC=C1Cl,0.900438045,0.862284516,-2.662358932,1.093953373,5.28709854,TRUE,TRUE
CNC(=O)N1CCCCCC(C(=O)NCC(C)C)C1,0.817078618,0.831326206,-2.661373915,0.980620653,3.787615034,TRUE,TRUE
CNC(=O)CC1=CC=CC=CC=C(C(N)=O)C=C1,0.838152858,0.892992543,-2.658564697,1.066170447,5.545378582,TRUE,TRUE
CN(C)CCNC1=NC=C(F)C=CC2=CC=C21,0.877905092,0.871985444,-2.656890694,1.086589585,3.286579553,TRUE,TRUE
CNC(=O)CNC(C)C1=CC(N(C)C)=CC=C1,0.804418452,0.833068218,-2.656178946,0.974897467,3.501105637,TRUE,TRUE
CNC(=O)C1=CC(N(CC2CC2)C(=O)C(C)(C)C)=CC=C1,0.925873135,0.855434927,-2.649326765,1.125571041,3.662869732,TRUE,TRUE
CCN1CCC1CNC(=O)C1=CC=CC=C1,0.830526671,0.860411441,-2.641665943,1.042861912,4.388458444,TRUE,TRUE
O=C(NC1=CC(F)=CC=C1)C1=CC=CC(O)=C1,0.834458004,0.942047303,-2.641644481,1.12845057,4.277531027,TRUE,TRUE
CCCN(C)C1=CC=CC(Cl)=C1C(=O)N(C)CC,0.81824924,0.850753094,-2.64154706,1.021045017,2.831090397,TRUE,TRUE
C=CC1=CC=C(C)C=CC=CN=C(C)N(CC)C=N1,0.804268184,0.801438649,-2.637026066,0.962270511,1.927929959,TRUE,TRUE
CCN(C)C(=O)CNC1=CC=C(C)C=C1,0.815507439,0.909667177,-2.632824805,1.085939554,3.172012644,TRUE,TRUE
CSCN(C)CC(=O)NC1=CC=C(F)C(F)=C1,0.823366733,0.850377515,-2.631353613,1.035980378,4.054766788,TRUE,TRUE
CC1=C(I)C=C(N2C=CC(C)=C2O)C=C1,0.802133433,0.809411642,-2.630074383,0.975060436,1.896368573,TRUE,TRUE
CCC1=CC=CC2=CC(S(=O)(=O)NC(C)=O)=C2O1,0.919101694,0.828204461,-2.629994425,1.110901474,2.156655087,TRUE,TRUE
CCCNC(=O)C1=CC=C(F)C(O)=C1F,0.807382286,0.883250423,-2.617657785,1.066564668,2.984245905,TRUE,TRUE
CCC(=O)N1CCCN(C)C(=O)C1=NC1=CC=C(F)C=C1,0.83607098,0.812649677,-2.615458269,1.026852132,2.974013459,TRUE,TRUE
CCN1C=NC=CC=C2C=C(Br)C=C(O)C(CN)=C21,0.893043714,0.811877226,-2.610064555,1.088446128,2.09685585,TRUE,TRUE
CNC(=O)C1=C(Cl)C=CC(CO)=CC=C(OCC=O)C=C1,0.814537519,0.837589094,-2.608210962,1.037505394,1.865145136,TRUE,TRUE
CCCS(=O)(=O)C1=CC(C2=CC=C2F)=C(Cl)C=C1,0.844096603,0.800567412,-2.607091586,1.031162173,3.92048751,TRUE,TRUE
O=C1C=CC=C(C2=CC=C(F)C=C2OC2CC2)N1,0.902939996,0.852579583,-2.601195118,1.147914205,3.77478524,TRUE,TRUE
CCCS(=O)(=O)N(C)C1=C(C(C)C)C=C(OC)C=C1Cl,0.803749414,0.82281238,-2.599973946,1.020177592,3.47371511,TRUE,TRUE
CC=C(C)CCOC1=CC(N)=CC=CC=CC=C1,0.806954578,0.842594576,-2.591752768,1.05138613,3.084236498,TRUE,TRUE
O=C(N=CBr)NC(=O)C1=CC=C(F)C(N2CCCC2)=C1,0.840965933,0.808611493,-2.584416943,1.058750226,1.53496798,TRUE,TRUE
CCOC1=CC(OCC2CCN2CC)=CC=C1CN,0.818222352,0.80884009,-2.583929933,1.036722253,3.424907308,TRUE,TRUE
CN(C)C1=NN=CC=CC=CC(O)=CC=CC=C1,0.822958258,0.844469689,-2.581869341,1.07914835,2.059460476,TRUE,TRUE
CCCN(C)C(=O)C1=C(N(C)CCO)C=CC=C1,0.833677324,0.87018939,-2.581119013,1.116337445,2.077125477,TRUE,TRUE
COC1=CC=C(CC(=O)N2CCSC(C)(C)C2)C=C1N,0.86817524,0.822389745,-2.580171957,1.103982771,10.28722887,TRUE,TRUE
C=C(CN(C)C1=CC=C(C(=O)N(C)C)C=N1)N(C)C,0.801556955,0.802301058,-2.577098628,1.020349129,1.749085358,TRUE,TRUE
CCC(CC(=O)NC1=CC(F)=CC(Br)=C1)NC,0.877925845,0.80804581,-2.570885868,1.10867553,2.742910649,TRUE,TRUE
CCC(C)C1=CC=CC(N)=CC(OC)=CC=C1O,0.85730026,0.803739972,-2.564080879,1.090549097,3.002695145,TRUE,TRUE
CCC(CC)C(=O)NC1=CC2=C(C=CC=CN=C1Cl)C=NC=C2,0.877574265,0.809235739,-2.563085475,1.117314273,2.578823138,TRUE,TRUE
C=CC1=CC(NC)=CC(OCC)=CC=CC=C1OC,0.869474074,0.835645325,-2.553203872,1.145505271,1.565421802,TRUE,TRUE
CCN(C)C(=O)C1=CC=C(N)C2=CC=C2N1CCNC,0.867951127,0.808075059,-2.552102654,1.117513277,1.65188996,TRUE,TRUE
CC(=O)N(C)CC1=CC=CC(NC(=O)C(F)(F)F)=C1,0.917903907,0.881279519,-2.550810138,1.241963031,5.646178615,TRUE,TRUE
CNC1=C(F)C(N(C)C(=O)C(C)C)=CC=C1Cl,0.903412343,0.815861872,-2.543250479,1.16961348,1.650382091,TRUE,TRUE
CC(C)CCC(=S)OC1=CC(OC(N)=O)=CC=C1,0.831510267,0.827611682,-2.540509951,1.112201741,4.659310447,TRUE,TRUE
CCNC1=C(OC)C(F)=C2C=CC=C(F)C2=C1C,0.893753517,0.820953911,-2.53929086,1.169006312,1.746980541,TRUE,TRUE
CCCN(C)C(=O)C1=CC2=C(NC1=O)C(N)=C(F)C(C)=C2,0.84929696,0.809106631,-2.53882559,1.113167744,2.061479951,TRUE,TRUE
CN(CN)C(=O)C1=CC(OC2(C)CC2)=CC=C1,0.805104224,0.812867816,-2.537576859,1.073984924,2.407901946,TRUE,TRUE
CCCN(CCC(N)CC)S(=O)(=O)C1=CC=C(Cl)C=C1,0.801292913,0.820111864,-2.536202403,1.078792118,4.088920415,TRUE,TRUE
CCC(C)(C)SC1=C(Cl)C=C(OC(=O)NC)C=C1,0.837351765,0.811191876,-2.533247966,1.108885418,2.616643243,TRUE,TRUE
CN(CC1=CC=CC=C1)C(=O)C1=C(OC(N)=O)C=C2OCCCCC2=N1,0.909237327,0.823460456,-2.532116306,1.194171221,6.7051348,TRUE,TRUE
CC(=O)OC(C)(C)C1=CC(F)=CC(OCCN)=C1,0.816940338,0.835352773,-2.52842436,1.117458495,3.037678689,TRUE,TRUE
CCCCCC(C)=CC1=CC=CC2=CC=C2C(=O)NC1=O,0.847909112,0.804556495,-2.520294797,1.125760555,1.812709072,TRUE,TRUE
CC1=CC=C(S(=O)(=O)N(C)CN)C2=CC=C2O1,0.83569181,0.813031361,-2.52028587,1.122027044,2.793071702,TRUE,TRUE
CCC1=CC(NS(=O)(=O)CC(C)NC(C)=O)=CC=C1,0.831264268,0.819384618,-2.519036924,1.125201705,4.385436679,TRUE,TRUE
CCCCC(C)(O)C(=O)N(C)C1=CC=CC=C1,0.851827373,0.808537114,-2.517233077,1.136721154,4.016130353,TRUE,TRUE
CC=CC1=CC(C2=CC=CN=C2C2=NNC2)=CC=C1,0.907223035,0.808479939,-2.516244251,1.193048467,3.201511232,TRUE,TRUE
COCC(NC(=O)C1=CC(Cl)=CC=C1)C(=O)Cl,0.83488964,0.829001663,-2.509820969,1.147660077,2.988596858,TRUE,TRUE
CCOC1=CC=CC2=C1C=C(C)C(=O)N2,0.812822217,0.900866284,-2.507372954,1.19990529,4.101424686,TRUE,TRUE
C=CCN(CC)C(=O)NC(=O)C1=CC=C(Br)C(NC)=C1,0.810580854,0.83289796,-2.506198938,1.130869619,1.714905758,TRUE,TRUE
CNC1=C(C(=O)O)C=C(Cl)C(Br)=C1Br,0.806819632,0.812560704,-2.503257877,1.109712203,1.650550042,TRUE,TRUE
CN=CC=CC1=CC=CC=C2C(=O)NC(=O)C2=C1,0.809447507,0.804897532,-2.502108664,1.105826119,1.615558358,TRUE,TRUE
CC(C)COC1=CC(N(C)C(=O)C(C)C)=CC=C1,0.8006577,0.880409183,-2.501896609,1.172760018,3.704447334,TRUE,TRUE
CC(=O)NC1=CC(C=O)=CC=CC=CC(C=CBr)=C1,0.857364644,0.813981174,-2.498489597,1.166445966,1.888077881,TRUE,TRUE
NCC1CCN(S(=O)(=O)C2=CC=CC=C2F)C1,0.871721173,0.837682514,-2.497666958,1.205326472,4.160154685,TRUE,TRUE
CC(C)CNC(=O)OCC1=CC=CC2=CC=NN21,0.900847739,0.816614576,-2.497558264,1.213493794,3.955432028,TRUE,TRUE
CNCCOC1=CC=C(Br)C=C1C1=CC=C(F)C(F)=C1,0.829903166,0.885674405,-2.497474109,1.211693206,1.890378253,TRUE,TRUE
CNC1=CC(C2=CC=C2OC)=CC2=CC=C(F)C2=C1,0.897708303,0.811648693,-2.492880122,1.210066618,1.685890938,TRUE,TRUE
CCCCN(C)C1CCN(C(=O)O)CCN(C)C1,0.826832101,0.814051651,-2.487310959,1.147162537,2.928333609,TRUE,TRUE
CCC1=CC=CC=CC2=C1C(OCCN)=C2,0.849068491,0.810978597,-2.484052796,1.169584037,1.654872022,TRUE,TRUE
CCCC(COC1=CC=C(C)C(O)=C1)OC,0.807104622,0.819136464,-2.481601645,1.138229184,2.890238046,TRUE,TRUE
CCC(CC)C1=C(C(N)=O)C2=C1C=CC=C2,0.82415815,0.819560309,-2.474524547,1.162783656,1.838085786,TRUE,TRUE
CC1=CC=C(C(=O)NCC2=CC=CC=C2CN)O1,0.863653504,0.896018196,-2.473742866,1.279518577,5.132420836,TRUE,TRUE
COC(=O)COC1=C(C(C)(C)N)C=C(Br)C(C)=C1,0.867149596,0.835290375,-2.469217396,1.226812319,4.232163557,TRUE,TRUE
CCC(C)COC1=NC(NC)=CC=CC2=CC=C21,0.871304683,0.809334546,-2.466024474,1.208204499,1.870717459,TRUE,TRUE
CC(C)CCC1=C2C=CC(N)=CC(O)=C2C=C1,0.843165308,0.867129681,-2.4576777,1.246207033,2.240165005,TRUE,TRUE
FC1=CC(Br)=CC=C1OCC1=CC=C1,0.80311048,0.845455083,-2.457167261,1.184988045,6.402227455,TRUE,TRUE
CC(C)CCC(=O)N1CC2=C1C=C(Br)C=C2F,0.829512661,0.821720993,-2.456638268,1.188185129,3.523531339,TRUE,TRUE
CCC(=O)N(C(=O)N(C)CC)C1=C(O)C=CC(C)=C1,0.912105171,0.812183211,-2.456624196,1.26125393,2.969808875,TRUE,TRUE
CC(N)COC1=CC=CC=C1N1CCCC(CN(C)C)CCC1,0.875126827,0.819226508,-2.456298054,1.231645025,2.656172641,TRUE,TRUE
CCN(CC(N)=O)CC(C)OC1=CC=C(C)C2=CC=C2C=C1,0.855050461,0.821527651,-2.44735369,1.222814166,4.138459961,TRUE,TRUE
C=CC1=C(C(=O)N(C)CC(C)C)C=C(F)C=CC=C(CO)C=C1,0.89680332,0.806670288,-2.443980159,1.253083192,2.198482939,TRUE,TRUE
CCCOC1=C(NC)C(O)=CC(C)=CC=CC=C1Br,0.86059978,0.81402591,-2.44395553,1.224259904,2.845715902,TRUE,TRUE
COC1=CC=C(C)C=C1NC1=CC=CC(C=O)=C1,0.831632165,0.907809447,-2.443457326,1.28957403,3.85571157,TRUE,TRUE
CCC(=O)NCC(C)OC1=CC(NC)=C(F)C=C1,0.817589769,0.816891212,-2.43977999,1.188290735,2.102349248,TRUE,TRUE
CCOC1=CC=C(Br)C=C1OC(C)C(C)=N,0.839331314,0.806906378,-2.438664098,1.201163337,1.493383094,TRUE,TRUE
COC1=CC(Br)=CC=C(Br)C=C(C(N)=O)C=C1F,0.854473939,0.851681171,-2.433239593,1.266505261,5.604692379,TRUE,TRUE
CCCC1(NC(=O)C2=CC=CC(C)=C2)CC1,0.824767786,0.874914855,-2.428260372,1.265012012,3.516900003,TRUE,TRUE
CCCC1=CC=C(N)C=C(C=O)C=C(O)C=C1Cl,0.822192704,0.813996706,-2.422616956,1.207162198,3.225615483,TRUE,TRUE
COC1=CC=CC(N2CC(C)C2)=C1CNCC(C)C,0.8528868,0.859906856,-2.420553668,1.285829732,2.482254223,TRUE,TRUE
COC(=O)N(C(=O)C1=CC=C(C2=CC=C2)C=C1)C(=O)C(C)C,0.860265786,0.818015122,-2.418284782,1.253585869,5.21240866,TRUE,TRUE
CCNC(=O)CC(C)NC(C)C1=CC(F)=CC=C1,0.815911427,0.804065241,-2.411934912,1.2016315,4.481145426,TRUE,TRUE
C=C(CC)C(=O)NC(=O)C1=CC=C(N(C)C)C=C1,0.826326763,0.859453094,-2.403457084,1.275912516,1.809422292,TRUE,TRUE
CCN(CC(C)C)C1=NC(C)=CC(Br)=C1CN,0.90833037,0.803201833,-2.40193244,1.303189506,2.042385231,TRUE,TRUE
CCN(C)C(=O)NC1=C(N2CC(C=S)C2)C=CC=C1,0.859350053,0.817929637,-2.400700602,1.270168832,1.619264105,TRUE,TRUE
C=C(NC1CC1)C1=CC(C)=CC=C1I,0.844315325,0.835744712,-2.383810038,1.289839742,1.474872272,TRUE,TRUE
C=CC1=CC(NC(=O)C2=CC=C(C(C)C)C=C2)=C1,0.854964109,0.84190713,-2.381268225,1.309192757,1.771884199,TRUE,TRUE
CC(=O)NC1=CC=NC=C1CC1CC(C=O)C1,0.805261842,0.802673708,-2.381071463,1.22045383,2.749513355,TRUE,TRUE
CNCCN(C=O)C1=CC=C(OC)C=C1Br,0.808731675,0.809574995,-2.37757312,1.234323293,2.082184659,TRUE,TRUE
C=CCNC1=CC=CC=C(Br)C(OC(=O)NC)=CC=C1,0.819823103,0.820337922,-2.373661675,1.260089093,2.109336229,TRUE,TRUE
CC(C)CS(=O)(=O)C(C)CNC(=O)C1=CC=CC=C1,0.866673809,0.819488389,-2.371591143,1.308160799,5.669209767,TRUE,TRUE
CC=C(Br)C1=CC=C(C(=O)NCC(C)C)C=C1N,0.837308096,0.833492517,-2.370750424,1.293639932,1.598411585,TRUE,TRUE
CNCC(C)(C)C1=C(Cl)C(F)=CC(Br)=C1,0.837538974,0.803562592,-2.369992405,1.264698905,2.601757644,TRUE,TRUE
CCCC(=O)N(C)CC1=CC=CC=C(N)C=C2N=C12,0.915214066,0.806203235,-2.368481588,1.346525457,2.617104023,TRUE,TRUE
CCC(C)CNC1=C(F)C(F)=CC(NC(C)=O)=C1,0.847540314,0.816094312,-2.367877287,1.289347083,1.908984697,TRUE,TRUE
O=C1CN(C2=CC=CC=CC=CC=C2)CCCCCS(=O)(=O)N1,0.855280415,0.811352505,-2.365929156,1.294293507,11.03941939,TRUE,TRUE
CCN(C)C(=O)N(CC(=O)O)C(=O)NC1=C(Br)C=C(F)C=C1,0.84543715,0.817799409,-2.365643016,1.291183286,3.421117293,TRUE,TRUE
OCC=C1C=CC=C1OCC1=CC=C(F)C=C1,0.864463983,0.815621034,-2.364488242,1.309186519,1.970493491,TRUE,TRUE
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CC(=O)NC1=CC2=CC=C2C=C(N(C)C)N1,0.809291686,0.802256113,-1.969968101,1.635169442,2.260494776,TRUE,TRUE
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CC=CC1=CC=CC=C1NC(=O)N(CC(C)C)C(=O)CCC,0.838559799,0.822602106,-1.964864545,1.689887103,2.050662053,TRUE,TRUE
C=C(C=CC1=CC(Br)=CC(NC(C)=O)=C1)NC(C)C,0.806220823,0.817623622,-1.960943243,1.656490945,1.947234334,TRUE,TRUE
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CCNC1CCCN(CC2=CC=C(C(C)C)C=C2)C1,0.87282461,0.852078266,-1.946252862,1.772239758,5.336156685,TRUE,TRUE
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CC1=CC=C(NCC(C)C)C2=CC=C2C(=O)N1,0.851225245,0.849847521,-1.937823462,1.756839048,2.760085391,TRUE,TRUE
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CCCC(C)OC(=O)NC1=CC=C(OC)C=C1Cl,0.877487818,0.841488386,-1.933028938,1.77953701,4.331377745,TRUE,TRUE
CCOC1=C(NC)C(NC(=O)N(C)CC2=CC=C2)=CC=C1,0.845081816,0.805991587,-1.932432912,1.712230235,2.743285368,TRUE,TRUE
COC1=C(NCCC(C)(C)O)C(C)=CC(Cl)=C1,0.85104547,0.846984397,-1.932166144,1.759453467,3.471518555,TRUE,TRUE
CSC1=CC(OCCC2(C)CCC2)=CC(O)=C1,0.800878519,0.811590893,-1.927625824,1.678433331,3.378814521,TRUE,TRUE
CSCS(=O)(=O)NC1=C(F)C=CC(C#N)=C1,0.895151636,0.804643372,-1.925748895,1.767635856,4.53635881,TRUE,TRUE
CCN(CC)C1=NC(NC(=O)C2=CC=C(Br)C=C2Br)=N1,0.845686889,0.804543544,-1.92440619,1.719413987,4.142546074,TRUE,TRUE
CNC(C)(C)OC1=CC(C)=C(F)C=C1CN1CCC1,0.829290717,0.815896925,-1.921769096,1.717008289,2.424313557,TRUE,TRUE
CNC1=CC(C)=CC=C2OC(=O)C2=CC(NC(=O)C2CC2)=C1,0.841684743,0.815185154,-1.921195741,1.729263899,11.46352851,TRUE,TRUE
CCCN(C(=O)NC)C1=C(Cl)C=CC=C1OCC,0.891970381,0.847861918,-1.917277722,1.81614432,2.591364039,TRUE,TRUE
CCOC1=CC=C(NC(C)=O)C(C#N)=C1,0.817603459,0.89992046,-1.914880712,1.796232951,5.218917423,TRUE,TRUE
CCOC1=CC=CC(OC2=CC=C2N)=C1,0.81545843,0.8333996,-1.912136689,1.730311084,3.630978738,TRUE,TRUE
CC(=O)N(C1=CC=C(Br)C(C(N)=O)=N1)C1CC1,0.917441954,0.801500636,-1.910392256,1.802140078,3.089219515,TRUE,TRUE
CC(C)OC1=CC(N)=CC=CC=CC(NC=O)=C1,0.80276914,0.83498362,-1.909410709,1.721931795,2.8561167,TRUE,TRUE
CC=C(N)C1=CC(C(=O)N(C)C)=CC=C1N(C)C,0.885350557,0.82113522,-1.90672376,1.793351761,2.216029667,TRUE,TRUE
NC1=CC(F)=CC(OC2=CC=C(Br)C(F)=C2)=C1,0.847385794,0.874707423,-1.906291649,1.809391312,3.620106473,TRUE,TRUE
CC1=CC=CC2=CC=C(F)C=C2C(NCCN)=NC=C1,0.901127576,0.838386838,-1.90611839,1.826985767,3.121772408,TRUE,TRUE
CCCOC1=C2NCCC2=CC(Cl)=C1,0.829845678,0.839191473,-1.905782954,1.756843941,3.156611959,TRUE,TRUE
CC=CC1=CC=C(C2=CC=CC=C2NC(C)=O)N1,0.844250591,0.831114123,-1.905232611,1.763721847,2.33101453,TRUE,TRUE
CCCN(C)C1=CC(Cl)=NC2=CC=C2S1,0.812528768,0.800623426,-1.901751632,1.704990306,3.137433409,TRUE,TRUE
CCCNC(=O)C1=CC=CC2=CC=C(N)C(=O)N21,0.847245697,0.824143927,-1.901298137,1.763681231,2.316977573,TRUE,TRUE
CNC(=O)CCN(C)C1=NC=CC(Cl)=C1C(=O)NC,0.833259298,0.821823018,-1.89859968,1.750072379,2.815558621,TRUE,TRUE
CCNC(=O)CN1C(=O)C2=C1C=CC(CC)=CC=C2CCNC,0.802166133,0.80645744,-1.893855286,1.70835803,3.631294808,TRUE,TRUE
CNC1=CC=CC(F)=C2C(NC(C)=O)=NN=C12,0.829843138,0.821796457,-1.893417906,1.751811433,3.116279803,TRUE,TRUE
CNC=CC=CC1=CC=C2C=C2C=CC(OC)=CC=C(C)C=C1,0.804432299,0.820145745,-1.892715219,1.725452569,2.912892208,TRUE,TRUE
COC1=CC(Cl)=CC(NC(C)C#N)=C1,0.834485528,0.804827142,-1.883463609,1.749438805,5.479947447,TRUE,TRUE
CNC(=O)NC1=CC(OC)=CC(C)=C1C(C)(C)OC,0.880404145,0.824605058,-1.882826753,1.815772192,3.610456871,TRUE,TRUE
CCNC(=O)OC1=CC=CC=C1NC1=CC(Cl)=C2C(=O)OC2=C1F,0.818633124,0.807056184,-1.87973634,1.739542712,3.719760376,TRUE,TRUE
CC(C)(CC#N)OC1=CC(Cl)=CC=C1Br,0.835905882,0.80887273,-1.879257073,1.759111284,5.121045143,TRUE,TRUE
CCC(NC(=O)CC(C)COC)C1=CC=CC=C1,0.806560726,0.813799426,-1.878614973,1.735334922,5.631435161,TRUE,TRUE
COCCOC1=C(C2=CC=C(CO)C=C2)C(F)=CC=C1,0.824254239,0.90111264,-1.877312672,1.841643951,4.077248599,TRUE,TRUE
CNC1=CC=C(Cl)C(F)=CC=C(Cl)C=C1N1C=CC=N1,0.885573239,0.815126109,-1.875350185,1.818938906,4.88813985,TRUE,TRUE
CCOC1=CC(Cl)=C(Cl)C=C1NC,0.841858822,0.8930496,-1.873542812,1.854955354,2.562604948,TRUE,TRUE
CC(CNC1=CC=CC2=CC=CC=C21)C(C)(C)CO,0.850944322,0.811148663,-1.873496792,1.782185936,3.802864147,TRUE,TRUE
CCN(C(C)=O)C1=CN=CC=CC(C(=O)CO)=CC=C1,0.849169646,0.819354361,-1.873006624,1.789107127,5.31092562,TRUE,TRUE
CCN1CCCC2=C1N=C(NC(C)C)C(C)=C2C,0.888064978,0.806512781,-1.870720419,1.817447084,2.945491632,TRUE,TRUE
C=C(CC(=O)NC(=O)CNC(C)=O)C1=CC=CC=C1,0.824466974,0.856731117,-1.870305062,1.804482772,2.6309299,TRUE,TRUE
CCN1C=CC=CC=CC(CO)=CC=CC=C1O,0.841067577,0.836610866,-1.867280763,1.803987424,3.570777969,TRUE,TRUE
C=CC1=CC(NC)=C(C2=CC=C(C)O2)C(F)=C1,0.860599148,0.808632791,-1.865988104,1.796833579,2.318594493,TRUE,TRUE
CCN(C1=CC=C(OC(C)C)C=C1Br)C1CC1,0.80650815,0.851487548,-1.865094467,1.786490975,2.89715568,TRUE,TRUE
C=CC1=CC(Br)=CC(N(C)C(=O)CCNC)=C1,0.905963155,0.812949755,-1.863248525,1.84925413,2.21803141,TRUE,TRUE
CCNS(=O)(=O)C1=CC(SC)=C(F)C=C1Br,0.864494784,0.826689364,-1.862834256,1.821939635,2.742950332,TRUE,TRUE
CNC1=NC(C2=NC=CC=C2)=C(Br)C=C1,0.905683762,0.85001248,-1.86150682,1.887779165,2.750495736,TRUE,TRUE
CCC(=O)NC(=O)C1=CC=CC(C(C)C2CC2)=C1,0.886189659,0.823666408,-1.860504412,1.842941399,3.57613219,TRUE,TRUE
CCC(C)CCC(=O)NC1=C(C(=O)NC)C(C)=CC(F)=C1,0.845761142,0.813244598,-1.859449133,1.793146351,3.314228059,TRUE,TRUE
CCCN(C)C1=CC=CC=C1NC(=O)C1CCN1C,0.882134753,0.813453163,-1.858311218,1.830866442,4.349284127,TRUE,TRUE
COCC(=O)OCC1=CC(Cl)=CC=C1Br,0.800884648,0.886066802,-1.858238373,1.822302821,4.392716223,TRUE,TRUE
C=CC1=CC=C(Br)C2=C1C(C(=O)NCC)=CC=C2,0.912282697,0.849863619,-1.857880723,1.897855338,2.234258548,TRUE,TRUE
CCOC1=CC(N2NC=C2CC)=CC(F)=C1,0.846524994,0.805799571,-1.856187544,1.789726765,3.252215645,TRUE,TRUE
CCNC(=O)C1=CC(NC(=O)OC2=C(Br)C(F)=C2)=CC=C1,0.869370465,0.816153921,-1.849069403,1.830044726,3.960997707,TRUE,TRUE
CCOC(=O)NC1=CC(N(C)C(=O)C2CC2)=C1,0.801890008,0.80126679,-1.848864068,1.747882473,2.788314842,TRUE,TRUE
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CCCOC1=CC=C(Br)C(CN)=CC=CC(OC)=C1,0.894283903,0.858865935,-1.606806462,2.139933119,4.671974138,TRUE,TRUE
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CCNC1=CC2=CC=C(C(N)=O)SC2=C1Br,0.91446295,0.815866253,-1.598374274,2.125544672,2.595290126,TRUE,TRUE
CC=CC1=CC=C(C(=O)NC(=O)CC)OC2=CC=CC=C2C=C1,0.921387626,0.821514792,-1.592870707,2.143621455,2.911071325,TRUE,TRUE
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CCC1CCCCCN(CCC2=CC=C(C)C=N2)C1,0.817547649,0.828842317,-1.574907098,2.065072611,8.726767791,TRUE,TRUE
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CCC(C)NC1=CC=CC=C(C)N=CC=C1,0.832478907,0.818455983,-1.542980973,2.10154366,5.56871614,TRUE,TRUE
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CCCNC(=O)C1=CC(C(C)NC)=CC=C(Cl)C2=CC=C12,0.880297675,0.832048246,-1.539130096,2.166805568,3.612337379,TRUE,TRUE
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CCC(C)(C)C(=O)NC1=C(Br)C=CC=C1NC(=O)C1=CC=C1,0.821407565,0.802741849,-1.515859998,2.10187916,4.141041145,TRUE,TRUE
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C=C(NCC)C1=CC=C(F)C=C1Br,0.86055309,0.847555095,-1.507025784,2.194672144,2.511244483,TRUE,TRUE
CNC(=O)N(C)C(=O)N(C)C1=CC(F)=CC(Br)=C1,0.864448493,0.801349295,-1.505691342,2.15369619,3.734796955,TRUE,TRUE
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CNC(C(N)=O)C1=CC2=C(C=CC=C2)C=C1Br,0.912372597,0.811826212,-1.502772618,2.215015935,2.614732465,TRUE,TRUE
C=C(N)COC1=CC(F)=CC(OCC)=C1,0.810476353,0.850675057,-1.500557574,2.15418358,2.587679707,TRUE,TRUE
CNC(=O)NC1=CC(F)=CC=CC=CC(SC)=C1,0.805231514,0.858527928,-1.499912469,2.157436716,5.435950542,TRUE,TRUE
CNC(C)(C)CC1=CC=CC=C(NC(=O)CN2CCC2)C1=O,0.829695014,0.842382618,-1.497174992,2.168492384,3.918323847,TRUE,TRUE
CC(=O)C1=C(C(=O)O)OC2=CC=C2C=C1Cl,0.817089282,0.845618327,-1.496373929,2.159923423,4.425793929,TRUE,TRUE
CCC(=O)NC(CC(C)C)C1=CC=CC=C1,0.808505072,0.866941359,-1.493852473,2.175183701,6.795959255,TRUE,TRUE
CCNC1=CC(Br)=CC=C1OC1=C(C)C=C1,0.895968793,0.802361622,-1.493088677,2.198831482,3.398606804,TRUE,TRUE
CC1=CC=C(NC(=O)NC2=NC2=O)C(C)=C1N(C)C=O,0.818617688,0.800197197,-1.491137205,2.121267423,12.12768695,TRUE,TRUE
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CC=CC1=CC(Cl)=CC(NCC)=C1Cl,0.80779519,0.819631352,-1.485256606,2.13575968,2.340101589,TRUE,TRUE
CC(C)C(CN)NC1=CC=C(Cl)C=C1,0.805726564,0.842834025,-1.482051797,2.160098535,3.030633689,TRUE,TRUE
CCCC(=O)NC(=O)C1=CC=C(OF)C=C1C,0.87673885,0.855090558,-1.480480923,2.244938229,3.670386768,TRUE,TRUE
CC(=O)NC1=CC=C(C=C(Br)C#N)C=C1,0.835648457,0.8400244,-1.479209786,2.190052814,3.487394035,TRUE,TRUE
O=C(NC(=O)C1=CC=C(Cl)C=C1)SC1=CC=C1,0.891681724,0.817108078,-1.478956657,2.223422888,4.323076135,TRUE,TRUE
CNCC1=CC=CC(C2=C(Br)C(Cl)=CC=C2)=N1,0.930133137,0.851045059,-1.478355767,2.296412173,3.627532315,TRUE,TRUE
CC(=O)N=C1C(N)=C(C)C(=O)N1C1=CC=CC=C1F,0.828634083,0.800790137,-1.478037719,2.144976245,2.689667161,TRUE,TRUE
COC1=C(NC(=O)C2=CC=C2C)C=CC=C1,0.840919813,0.867500084,-1.476081044,2.225928597,6.298480483,TRUE,TRUE
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CCOC1=C(C(N)=O)C=CC=C(Cl)C=CC=C(N)C1=O,0.889767023,0.82397967,-1.469238511,2.238097926,5.082306849,TRUE,TRUE
CCCOC1=CC=C(N)C=CC(OCC)=CC(Br)=C1,0.875100775,0.862635746,-1.461811967,2.269514298,4.780667732,TRUE,TRUE
CCCNC1=C(Cl)C(Cl)=CC(NC(=O)CC)=C1,0.846543186,0.882947749,-1.460928742,2.262151937,2.78845904,TRUE,TRUE
COCC1=CC(N)=CC=C(CCCO)C2=CC=C12,0.850346095,0.863460126,-1.460754215,2.24664175,3.120733903,TRUE,TRUE
CN(C1=CC=CC=C1)C1=C(Cl)C=C1N,0.805576176,0.800432598,-1.458839738,2.140758779,3.924152576,TRUE,TRUE
CCCNC1=C(Br)C=CC=CC=C2C=C21,0.867173722,0.84181037,-1.455666717,2.246907118,2.856017636,TRUE,TRUE
C=CC(=O)N(C(=O)C1=CC(C)=CN=C1)C1=CC=C(F)C=C1,0.814263472,0.835553921,-1.44909205,2.194315087,5.375209651,TRUE,TRUE
CCNC(=O)C1=NC(=O)N1C1=CC=CC=C1Br,0.926003005,0.816836719,-1.445052884,2.291376584,3.163983921,TRUE,TRUE
CCN(C)CCN1C(=O)C2=C(CN)C(Br)=CC=C21,0.90213497,0.80703523,-1.443664748,2.259095196,3.720424555,TRUE,TRUE
CC=CC1=CC=C(C2=C(Cl)C(N)=C2Cl)C=C1,0.84223359,0.801973946,-1.443338555,2.194458724,2.415480162,TRUE,TRUE
CCN(C)C1=CC=C(Cl)C(C)=C1NC(C)=O,0.880864264,0.83832636,-1.439841432,2.272938935,4.288504777,TRUE,TRUE
OC1=C(C2=C(Cl)C(Br)=C2)C=CC=C1,0.814314295,0.80912678,-1.435201569,2.181829249,3.74318938,TRUE,TRUE
C=C(C)NC1=CC=C(NC)C=CC=C(CC)C=C1,0.819354428,0.850221158,-1.433911773,2.229253557,2.659989014,TRUE,TRUE
CNC(C)=C(C)C(=O)NC(=O)C1=C(F)C=CC=C1,0.80095991,0.839890594,-1.432073111,2.202367136,3.645291406,TRUE,TRUE
CC1CCNC(=O)N(C(=O)OC2=CC=CC=C2)C1,0.82873424,0.811702872,-1.428540557,2.205486298,5.689046209,TRUE,TRUE
COC(C)C1=CC=CC(NC(C)=O)=CC=C(Cl)C=C1,0.903321729,0.824029875,-1.427373867,2.293567481,8.555450916,TRUE,TRUE
CC1=CC=C(NCC(C)OC2CC2)C=C1F,0.827745256,0.815301149,-1.426459735,2.210176413,4.368369701,TRUE,TRUE
C=CC1=C(C2=NC(N)=C(F)C=C2)C=CC=N1,0.836903743,0.809758887,-1.426141795,2.214110579,2.536898501,TRUE,TRUE
CCCNC(C)C=CC1=CC=C2C=CC=CC2=C1,0.822524553,0.819843869,-1.422559106,2.213399059,2.753789159,TRUE,TRUE
C=CC1=CC=CC(C(=O)NCCC(=O)NC)=C1,0.800958244,0.891406932,-1.418616586,2.267338333,2.837857323,TRUE,TRUE
COCC(=O)NC(=O)C1=CC2=CC=C(N)N=C2O1,0.810244706,0.82367685,-1.41564668,2.21186462,3.099939764,TRUE,TRUE
CCCNC(=O)C1=CC(Cl)=CC2=CC=C2S1,0.889016358,0.882639229,-1.413088809,2.352156522,3.467325631,TRUE,TRUE
CCC1=NC=CC(NC(C)=O)=CC=CC(N)=C1,0.82027519,0.847234068,-1.410603408,2.250495594,4.692817232,TRUE,TRUE
CCCC1=CC(NCC)=C(N(C)CC)C=C1C,0.804330709,0.829193234,-1.409048494,2.218065193,2.825756548,TRUE,TRUE
CC1=CC=C(NC(=O)CCCN)C(F)=C1C,0.822666636,0.883375393,-1.407892406,2.291739366,3.034606548,TRUE,TRUE
CCOC1=CC(F)=CC=C1NC(=O)NC(=O)CC,0.865760281,0.898845591,-1.407051227,2.351144389,4.096993737,TRUE,TRUE
CCNCC1=CC=C(OC)C(NC2=CC=C2Br)=C1,0.844874476,0.819621815,-1.406917728,2.251168306,3.070134383,TRUE,TRUE
CCOCC(N)=CC1=CC=CC=C(Br)C=CC(Cl)=C1,0.870072383,0.809535601,-1.406062753,2.267134974,3.162289629,TRUE,TRUE
CCNC(=O)N(C(C)=O)C1=C(C)C=C(N2CCC2)C=C1F,0.930928613,0.822029433,-1.403258865,2.343288925,4.553781439,TRUE,TRUE
CNCC(=CCl)C(=O)NC1=CC=CC=CC2=CC=C21,0.841545852,0.841196556,-1.40273735,2.273594801,2.717412078,TRUE,TRUE
CNC1=CC=CC(C)=C1NC(=O)C1=CC=C1,0.811147955,0.830831638,-1.397180661,2.238388676,3.937677018,TRUE,TRUE
O=C1CN(C2=CC=CC(Cl)=C2)C2=CC=CC=C2N1,0.84995436,0.890709726,-1.395676894,2.338576935,7.14749062,TRUE,TRUE
CCOC1=CC=C(NC(C)CC#N)C(OC)=C1,0.821917424,0.824173839,-1.394970599,2.244710408,5.636975284,TRUE,TRUE
CCCNC(=O)COC1=CC(F)=CC=C1,0.805071534,0.933816833,-1.392794643,2.339683468,5.5928163,TRUE,TRUE
CCCNC1=CC=C2C=C2C=C(Cl)C=C1,0.813285981,0.882392481,-1.377112658,2.312155547,3.09229111,TRUE,TRUE
C=CC(=O)NC(=O)C1=CC=C2C=CN=C2N1C1CC1,0.849940242,0.80994457,-1.37536156,2.278112996,3.011014852,TRUE,TRUE
CCC(C)C(=O)NC1=CC(F)=C(Cl)C=C1,0.845087544,0.867040039,-1.371477569,2.334239757,4.156995545,TRUE,TRUE
CCN(C)C1=CC=C1C(=O)NC1=CC=CC=C1C(=O)OC,0.84294702,0.829395301,-1.368711278,2.297220787,6.054612112,TRUE,TRUE
CN(CCCCN)C1=CC=C(N)C=CC=CC(Cl)=C1,0.813899633,0.84412399,-1.366599813,2.285013553,4.940073285,TRUE,TRUE
CSC(C)=CC1=CC=CC=C1C(=O)NC1=CC=C(Cl)C=C1,0.82689154,0.868741032,-1.365459292,2.323763023,11.76615692,TRUE,TRUE
CCNC1=CC=C(C(N)=O)C2=CC3=C(C2=C1)N3C,0.811174743,0.822089773,-1.363242815,2.263611445,2.889727019,TRUE,TRUE
CCN(C)C(=O)NC(=O)C(C)(C)OCC(=O)NC1=CC=CC=C1C,0.831198239,0.831735271,-1.363203805,2.293319448,4.813116865,TRUE,TRUE
CC(=O)N1C(=O)NC2=C1C=CC(OCCS)=C2,0.809208497,0.815120189,-1.362472412,2.255446017,2.628669702,TRUE,TRUE
CCOC1=CC(C2=C(C)N=C2N)=CC=C1,0.816251898,0.837183133,-1.360803962,2.286220813,3.693427024,TRUE,TRUE
CC1=CC=C(C(=O)N(C)C2=CC=C2)N1C1=CC=C(Br)C=C1,0.824629137,0.802356309,-1.360475532,2.260099657,4.365248926,TRUE,TRUE
COCC(NC1=CC=C(N)C=C1Br)C(C)C,0.817966127,0.801097075,-1.359791497,2.252861448,2.979044963,TRUE,TRUE
COC1=CC=CC=C1OC1=C(Cl)C(Cl)=C1,0.805935015,0.82675969,-1.359619829,2.26666462,6.000006039,TRUE,TRUE
O=C(CO)NC1=CC2=C(C(Cl)=CC=C1)C(Cl)=C2,0.880889091,0.820283855,-1.355921602,2.338841087,3.827392315,TRUE,TRUE
CCCNC(=O)N(CC1CCCC1)C1=CC=CC=C1,0.857670675,0.887577281,-1.355395252,2.383442447,7.342100235,TRUE,TRUE
CCN(C(=O)C1=CC=C1Cl)C1=CC(N2CCC2)=CC=C1,0.848496527,0.811682647,-1.355048202,2.298720716,4.312792237,TRUE,TRUE
CCNC1=C2C=CC(C)=CC=CC=CC=CC=CC2=C1,0.864919472,0.810970936,-1.353898435,2.315581717,6.38244756,TRUE,TRUE
O=C(COC(=O)C1=CC(Br)=C1)NC1=CC=CC=C1,0.86901677,0.884957465,-1.35341489,2.39414909,7.338512609,TRUE,TRUE
COC1=CC(OC(C)C)=CC(NC(C)C(N)=O)=C1C,0.8264006,0.808257674,-1.348525975,2.279722042,4.982306981,TRUE,TRUE
CCN(C(N)=O)C1=CC=NC(C2=CC(Cl)=CC=C2OCCO)=N1,0.840433799,0.828965613,-1.347915788,2.315073367,4.286819314,TRUE,TRUE
CNC1=CC=CC2=C(C=C1)N=C(OC)C=CC=C2,0.87588182,0.82165588,-1.347414661,2.343712782,3.129286363,TRUE,TRUE
CCCC(=O)N(C(=O)NC(C)C)C1=CC=C(S)C=C1,0.831935826,0.815867061,-1.346933382,2.294459248,3.10739543,TRUE,TRUE
COC(=O)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(C)C,0.861746238,0.861122255,-1.345090616,2.37136762,5.067773561,TRUE,TRUE
CNCC1=C2SC2=C(Cl)C(Cl)=CC=CC=CC=C1,0.822043517,0.811527306,-1.342257381,2.284903186,4.951370293,TRUE,TRUE
C=CC1=C(NC2=C(CF)C=CC=C2)C=CC=C1,0.80795081,0.860908318,-1.341615054,2.320833818,2.730844972,TRUE,TRUE
CNCCN1CCN(CN2CCC2)C1=CC1=CC=CC=C1,0.854964024,0.809004289,-1.33902867,2.318529387,2.772468841,TRUE,TRUE
CC(C)(CN)CC(=O)NC1=CC=CC(F)=C1Br,0.898339819,0.832722517,-1.335289175,2.389362905,5.147763457,TRUE,TRUE
O=C(NC(=O)C1=C(F)C=CC=C1)C1=CC(Cl)=CC=C1,0.857761834,0.930069679,-1.334275683,2.447145573,7.406673155,TRUE,TRUE
CCCNC1=CC(C)=C(Cl)C2=CC=CC2=C1O,0.851021785,0.861038028,-1.329794663,2.375854894,3.418045133,TRUE,TRUE
COC1=CC=C(NC(=O)C2=CC=C2)C(Cl)=C1,0.875024786,0.86994947,-1.327919777,2.410644223,6.809346861,TRUE,TRUE
CCN(C)C1=C(C(=O)NC2=CC=C2)C=C(Cl)C=C1,0.904804698,0.837380913,-1.327055061,2.408720293,5.069549771,TRUE,TRUE
O=C(COC1=CC=C(Br)C=C1)NC(=O)C1CCCO1,0.912801627,0.835412739,-1.323546649,2.418257461,5.831881083,TRUE,TRUE
CSC1=CC(Cl)=C(C(=O)NC2=CC=C2)C=C1Cl,0.853778479,0.819297916,-1.321245387,2.345420752,3.513148814,TRUE,TRUE
COC(C)C1=CC=C(N)C(CCN2CCCC2)=C1,0.81406394,0.812076628,-1.316230585,2.303499726,6.97038251,TRUE,TRUE
O=CCNC1=CC(Br)=CC=C1NC(=O)C1CC1,0.82056101,0.858261924,-1.31484373,2.357568947,3.706194496,TRUE,TRUE
CC=C(C)C(=O)NC(=O)C1=CC(Cl)=CC=C1Br,0.850774975,0.846136876,-1.314295827,2.376205767,3.673383361,TRUE,TRUE
NCC=C(Br)CC1=CC2=C(C=CC=C2)C=C1Br,0.868955288,0.808387687,-1.314156564,2.356776156,3.027090074,TRUE,TRUE
CCC1=CC(Cl)=C2C(=O)CCN(C(N)=O)C2=C1,0.834035855,0.817114638,-1.313336744,2.331403493,4.490419312,TRUE,TRUE
C=CSC1=C(NCC)C(=O)C2=CC=CC=CC2=C1,0.844219237,0.804830564,-1.311703518,2.330936026,2.695910501,TRUE,TRUE
CC=CC1=CC=C(N2CCOCC2)C=C1NC(N)=O,0.874647503,0.846670345,-1.308195912,2.40671168,2.783266165,TRUE,TRUE
CC=C(C)NC(=O)COC(=O)NC(=O)C1=CN=CC=C1OC,0.840054098,0.819648259,-1.30500459,2.348287512,3.851144686,TRUE,TRUE
CNC(NC1=CC=CC=C1Br)=C(C)C,0.865157352,0.827160502,-1.304642902,2.381264696,2.942307545,TRUE,TRUE
CCCC(=O)N(CC1(O)CCCC1)C1=CC=CC(Cl)=C1,0.897895363,0.836758196,-1.302458634,2.425784669,4.866780012,TRUE,TRUE
CCNC(=O)N(C(=O)N(CC)C(C)=O)C1=CC=CC=N1,0.910083511,0.801886279,-1.297404852,2.408154682,4.46306785,TRUE,TRUE
NC(=O)C1=CC=C(C2=CC=C2N)C2=C1C=CC=C2,0.838612201,0.831130413,-1.293125154,2.370207204,2.930018038,TRUE,TRUE
CC=C(C=CC1=C(F)C=C(Cl)C=C1)NC(C)=O,0.820651317,0.804525675,-1.291219364,2.327547371,2.603546796,TRUE,TRUE
CN(C)C1=CC=C(NC(=O)C2=CC=CS2)C=C1N,0.835053935,0.883990389,-1.28902836,2.423605707,4.178434652,TRUE,TRUE
CCC(=O)NC1=CC=C2C=CC=C(Cl)C=C21,0.840177824,0.927351024,-1.285021879,2.476096712,3.789771317,TRUE,TRUE
O=C(NC1=CC=C1OC1=CC=C1)C1=CC=CC=C1,0.873858507,0.80274227,-1.28471331,2.38547721,6.641692278,TRUE,TRUE
CCNC1=CC=C(Cl)C=C1OCC1=CC=C1,0.841379395,0.839128118,-1.283714335,2.390382921,4.762204093,TRUE,TRUE
N=C1CCCN1C(CC(=O)O)C1=CC=CC=C1,0.836590681,0.801589483,-1.280254669,2.351515239,3.313631541,TRUE,TRUE
CCC(=O)NC1=CC=C(F)C=C1NC(=O)CCOC,0.830317269,0.901479342,-1.27867911,2.446707244,5.78122932,TRUE,TRUE
CC=CC1=CC(NC(=O)OCC(C)NC)=CC=C1,0.842052805,0.803774389,-1.277916969,2.361499968,2.792769107,TRUE,TRUE
CC1=NC2=C(S1)C(NC(=O)C1=CC=C1)=CC=C2,0.879066957,0.822604034,-1.27450921,2.420751524,6.959740231,TRUE,TRUE
CC(C)CN(C)C1=CC2=C(C=CC=C2)C=C1N,0.814445702,0.874170925,-1.26702826,2.415178111,3.919510867,TRUE,TRUE
C=CCC1=C(NC(=O)CC)N2C=CC=C2C=C1,0.801702665,0.802180316,-1.263280711,2.334192014,3.165178366,TRUE,TRUE
CC(=O)NS(=O)(=O)C1=CC(Cl)=CC=C1,0.834046636,0.909146879,-1.261301569,2.47548169,6.003382084,TRUE,TRUE
CC(C)=C(NNC1=CC=C(Cl)C=CC=CC=C1)N(C)C,0.814508084,0.803188766,-1.25939845,2.351888144,2.867821547,TRUE,TRUE
CCCNC1=CC(SC)=CC=NC(OC)=CC=C1,0.821137459,0.8317807,-1.255035575,2.391472328,4.514978835,TRUE,TRUE
COC1=C(C=CC2=CC=C(Br)C=C2)C=NC(N)=N1,0.94668668,0.847820005,-1.254098953,2.533997477,3.251092358,TRUE,TRUE
CCNC1=C(CO)C=C2C=CC=CC2=C1F,0.831493662,0.856897691,-1.251928603,2.430052494,3.289293479,TRUE,TRUE
O=C(O)N(C(=O)C1=CC=C1)C1=CC=CC=C1F,0.852354219,0.809419655,-1.245455821,2.409907797,5.406707834,TRUE,TRUE
CCOCC1=CC2=C(C=C(C(=O)O)C=C2)O1,0.859998785,0.873910682,-1.244309366,2.483189845,5.799138771,TRUE,TRUE
CCNC(=O)N(C)CCC1=CC=C(Br)C=C1,0.90592324,0.899322197,-1.242540843,2.556294337,5.708908973,TRUE,TRUE
C=CC1=C(NCCC)C2=C(C=C1)C=NC=C2,0.83545486,0.831492979,-1.238348931,2.422188651,2.688024241,TRUE,TRUE
CCCN(C(=O)NC)C1=CC(F)=CC(N2CCN(C)C2=O)=C1,0.927312264,0.811167234,-1.229692317,2.502376924,3.275829249,TRUE,TRUE
CCCNC(=O)N(C(=O)NC1=CC=CC=C1Cl)C1CC1,0.893404024,0.858293801,-1.220246461,2.525041107,3.961909969,TRUE,TRUE
CC1=CC=C1NC1=CC=CC=C1C(=O)N(C)C,0.862184875,0.833149649,-1.218059331,2.470864936,4.776602522,TRUE,TRUE
CCCC(=O)NC1=C(C(N)=O)C(F)=CC=C1Cl,0.869868292,0.875706106,-1.21777535,2.521388792,4.230914624,TRUE,TRUE
C=CC1=CC=C(N(CCCC)C(N)=O)C(=O)N=C1,0.861019971,0.800362389,-1.212398438,2.442573666,2.806425555,TRUE,TRUE
COCC1=CC2=CC=C(SC)C=CC=C(Cl)C=C2NC1=O,0.862496034,0.823398477,-1.212076253,2.467408002,5.046168478,TRUE,TRUE
CCN(C)C(=O)NC1=CC(N)=C(Cl)C=C(F)C=CC=C1,0.874795095,0.842432377,-1.201749943,2.509067273,4.70586112,TRUE,TRUE
CC1=CC=CC(C(=O)NC(=O)C2=C(N(C)C)C(N)=C2)=C1,0.801714325,0.804783715,-1.200940455,2.399147328,3.260044764,TRUE,TRUE
CC(C)CN(C1=CC=CC=C1)C1=CC=NN=C1,0.802334288,0.835211301,-1.197033954,2.434101378,3.554968419,TRUE,TRUE
CCNC1=CC(N(C)C)=C(Cl)C(Cl)=C1,0.859061796,0.849183469,-1.196169544,2.505665465,2.964915776,TRUE,TRUE
O=C(CC1=CC=N1)NC1=CC=CC(Cl)=C1,0.836120802,0.84866958,-1.194450919,2.483929206,6.049670371,TRUE,TRUE
CCC(=O)NC(=O)COC1=CC=CC(CO)=C1Cl,0.845456383,0.865206345,-1.194077981,2.51017449,4.590473615,TRUE,TRUE
CNC(=O)CCCC(=O)NC1=CC=C(C)C=C1C#N,0.844288471,0.885639697,-1.190671278,2.532846634,8.973654041,TRUE,TRUE
CC(CCNC1CC1)C(=O)NC1=C(Cl)C=CC=C1,0.830922745,0.845829774,-1.189916453,2.480425809,6.642269893,TRUE,TRUE
NC1=C(NC(=O)CC2CC2)C(Br)=CC=C1,0.828816619,0.874135094,-1.187375668,2.509165789,3.450125478,TRUE,TRUE
COCCNC1=NC=CC=CC=C(Cl)C=C1,0.819442538,0.873305421,-1.182235082,2.50410262,7.287894496,TRUE,TRUE
C=CC1=C(C(C)=O)C(NC(C)C)=CC=CC=CC=C1,0.803778619,0.825264372,-1.181857385,2.44077535,3.187992283,TRUE,TRUE
CCCNC1=C(N(C)C)C(C2=CC(Cl)=C2)=CC=C1,0.859707644,0.812366784,-1.179008947,2.486655225,3.325536513,TRUE,TRUE
CC1=NN2C=C(Cl)C=C(NC(C)C)C2=C1,0.847888175,0.815062299,-1.17445253,2.482087688,4.834441222,TRUE,TRUE
CC(=O)N(CCOCCN)C1=C2C=CC=CC(F)=CC=CC2=CC=C1,0.818439457,0.822971708,-1.173333875,2.461667033,4.938474179,TRUE,TRUE
COC1=CC=CC=C2C(C(=N)CN)=CC=CC=CC=C12,0.837707985,0.833070508,-1.169626879,2.494741358,3.188231965,TRUE,TRUE
CCCN(C)C(=O)NC(=O)C1=C(N)N(CC)C(C)=C1,0.868066243,0.828832442,-1.164922414,2.525566014,3.047458344,TRUE,TRUE
CCCNC1=CC=C(NC2=CC(F)=C2)C=C1C,0.801995395,0.834168961,-1.163676287,2.466077813,3.514357926,TRUE,TRUE
CNC1=C(C)N(C(=O)OC2=C(O)C=CC=C2)C1=O,0.821311799,0.801204461,-1.158580728,2.457525275,2.916459748,TRUE,TRUE
CCNC1=CC=CC(N2CCC2)=CC(Br)=C(Cl)C(C)=C1,0.803629644,0.822719396,-1.158235534,2.461703249,4.245094195,TRUE,TRUE
CCNC1=C2C(=CC(F)=C1)C=C2OCC,0.818661444,0.813730752,-1.155606834,2.470375106,3.097464717,TRUE,TRUE
CCNC1=CC(C(N)=C(Cl)Br)=C(F)C=C1,0.895252914,0.803701577,-1.151248273,2.541295961,2.769134586,TRUE,TRUE
CC(C)CC(C)NC1=C(N)C=C2C=CC=CC=C21,0.842049457,0.820317158,-1.149891454,2.506064906,3.270958696,TRUE,TRUE
C=CC(=O)N(C(C)=O)C1=C2C=CC2=CC=C(N)C=C1,0.837073492,0.831533188,-1.144251688,2.517944735,2.890280706,TRUE,TRUE
NC(=O)N(CCCOC1=CC=CC=C1)C1=C(F)C=C1,0.800999998,0.821296556,-1.143379843,2.472506455,5.775224597,TRUE,TRUE
CCCNC(C)C(=O)NC1=C(C)C=C(Br)C(F)=C1,0.875348801,0.832113223,-1.14080709,2.560244678,4.015388651,TRUE,TRUE
CCCNC1=CC2=C(C(Cl)=C1)N(CCC)C2=O,0.869533911,0.849911678,-1.135775724,2.577259609,3.24848199,TRUE,TRUE
C=C(CC)NC(=O)CNC1=CC(C=CC)=CC=C1Cl,0.830367885,0.807076383,-1.132753117,2.498280894,2.891758679,TRUE,TRUE
CNC1=CC=CC2=CC=CC(=O)C=CC2=CC=C1,0.823985921,0.866198602,-1.132604984,2.551169283,3.553727068,TRUE,TRUE
CC(=O)NC1=C(Br)C=CC2=C1C=CS2,0.841995604,0.84677816,-1.132451502,2.549912006,4.845497319,TRUE,TRUE
CCC=CC1=CC=CC(NC(=O)C2=NC=C2)=C1,0.841973654,0.813531918,-1.132205351,2.516889965,3.16714535,TRUE,TRUE
CCC(C)NC1=CC=C(Br)C=C1Cl,0.855626731,0.847732898,-1.131363155,2.565586218,3.677074855,TRUE,TRUE
O=C(NC1=CC(F)=CC=C1)C1=C(Br)C=C1,0.877261725,0.829388262,-1.130560207,2.569679523,5.935270433,TRUE,TRUE
CN(CN)C1=CC=CC=C(Br)C=CC=C1N,0.819409559,0.812642757,-1.125050547,2.500591513,3.583938605,TRUE,TRUE
CCNC1=CC=C(C(C)S(=O)(=O)N2CCC2)C=C1,0.89048683,0.804767507,-1.125015512,2.563828569,4.928658984,TRUE,TRUE
NC(=O)NC1=CC(OCCC2COC2)=CC=C1,0.814943518,0.880021662,-1.116489586,2.572065338,4.196432763,TRUE,TRUE
CCOCC1=CC=CC=C1C(=O)NC1=CC=C1,0.841595801,0.863765572,-1.114258683,2.584692434,6.342898053,TRUE,TRUE
CCN1C(=O)C(NC)=CC=C(O)C2=CC=CC=C21,0.836861768,0.801990696,-1.104757373,2.527684834,3.6115034,TRUE,TRUE
CCCC(C#N)NC1=CC=C(COC)C=C1OC,0.805679975,0.804257774,-1.104463913,2.49906358,5.037939568,TRUE,TRUE
CCNC1=C(Cl)C=C(C(=O)NC(=O)OCC)C=C1Br,0.873794068,0.852854994,-1.102981067,2.617257739,3.580264009,TRUE,TRUE
CC(C)NC1=C(NC(=O)C(C)C)C(Br)=CC=C1,0.885973093,0.860289696,-1.10280339,2.637049142,3.525405786,TRUE,TRUE
CNC1=CC=CC(NC(=O)C2=CC=C2Cl)=C1,0.844504751,0.834872392,-1.101979787,2.5709871,4.598399109,TRUE,TRUE
C=CC1=CC(C)=CC=C(F)C(NC(C)C)=CC(N)=C1,0.849772641,0.804863351,-1.094155723,2.554070013,3.238100149,TRUE,TRUE
CCCNC1=CC=CC(C(=O)NC2=CC=C2F)=N1,0.839561957,0.803876416,-1.090865918,2.546162199,5.717159242,TRUE,TRUE
CC(C)NC(=O)COC1=CC(Br)=CC=C1C(=N)Cl,0.813899134,0.842075209,-1.089319847,2.56024424,2.916874362,TRUE,TRUE
CCCNC1=CC=CC=C1CN1C(=O)CC2=CC=C21,0.875487635,0.814342876,-1.085381506,2.598038748,5.095842566,TRUE,TRUE
NS(=O)(=O)C1=CC=CC(F)=CC=C(N=O)C=C1,0.820295904,0.836824739,-1.079797781,2.570912606,3.446373277,TRUE,TRUE
CC1=CC=C(N)C(S(=O)(=O)NC2=CC=C2Br)=C1,0.838475014,0.801541394,-1.077949875,2.555656277,5.470654876,TRUE,TRUE
C=C(NC)N(CC)CC1=CC=C(F)C=C1Cl,0.854117362,0.824747128,-1.077482587,2.594971647,3.021939623,TRUE,TRUE
CCC1=NC(C(=O)NC(C)=O)=CC=CC(Cl)=CC=C1,0.9047497,0.836496916,-1.076691639,2.658144721,7.297466191,TRUE,TRUE
CC1=CC=CC=C1N(C(=O)CCN)C1=CC=CC=C1,0.911262004,0.888047838,-1.07327279,2.719626797,6.360921774,TRUE,TRUE
COC1=CC(Cl)=CC=C1NC1=C(Br)C=C1,0.9086157,0.80985969,-1.071878919,2.640186215,3.806485232,TRUE,TRUE
CCCOCC(=O)NC(=O)NC1=NC(C)=CC=CC2=CC(C)=C21,0.831442711,0.844693017,-1.069560602,2.600164869,3.912340663,TRUE,TRUE
C=C1C=C(C2=CC(Br)=CC=C2)C(=O)N1,0.81454295,0.80306455,-1.064321008,2.546876236,2.890327928,TRUE,TRUE
CCCCC(=O)NC1=C(COC2=CC=C2)C=CC=C1,0.806773263,0.869829889,-1.063922213,2.606270683,6.973290865,TRUE,TRUE
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